smiles,charges
O1CCN(c2c3c(nc(N4CCCCC4)c2C)nc(C)cc3)CC1,"[-0.292192, 0.038581, -0.074861, -0.197683, 0.119648, -0.108995, 0.352835, -0.472235, 0.298425, -0.189168, -0.019944, -0.149779, -0.11552, -0.145077, -0.014088, -0.026178, -0.354847, -0.452229, 0.344386, -0.409759, -0.220499, -0.057561, -0.074296, 0.038502, 0.050397, 0.075551, 0.057152, 0.087336, 0.05766, 0.074657, 0.071866, 0.069667, 0.067862, 0.066642, 0.071703, 0.080586, 0.067113, 0.053021, 0.115995, 0.113544, 0.120034, 0.128698, 0.128681, 0.128541, 0.125508, 0.098041, 0.057622, 0.088297, 0.051269, 0.075092]"
COC(=O)c1cccc(NC2=CC(C)(C)CC(=O)C2)c1,"[-0.123046, -0.246414, 0.567708, -0.536821, -0.049798, -0.135191, -0.08057, -0.170594, 0.239681, -0.401737, 0.222515, -0.30446, 0.265523, -0.388628, -0.383577, -0.324892, 0.54342, -0.510264, -0.329615, -0.211881, 0.10439, 0.10132, 0.109388, 0.110433, 0.111427, 0.115876, 0.286849, 0.113028, 0.111119, 0.115172, 0.111992, 0.111904, 0.11086, 0.108507, 0.114951, 0.125753, 0.134914, 0.132916, 0.12784]"
COc1cccc(OC)c1OCC(C)(C)CC(=O)O,"[-0.129361, -0.183217, 0.174026, -0.273955, -0.067681, -0.249636, 0.179089, -0.194254, -0.128434, 0.010883, -0.228938, -0.005974, 0.228721, -0.393893, -0.39184, -0.350798, 0.716753, -0.554658, -0.575967, 0.107233, 0.100353, 0.099056, 0.119161, 0.108421, 0.126261, 0.101491, 0.09185, 0.09366, 0.072546, 0.056457, 0.10987, 0.116698, 0.11195, 0.110453, 0.107417, 0.115363, 0.133629, 0.122639, 0.414626]"
COC(=O)C1CC(C(=O)N2CCCC2)NC1c1ccccc1,"[-0.12329, -0.24747, 0.584305, -0.545194, -0.150407, -0.187275, 0.063611, 0.450617, -0.56943, -0.161553, -0.014114, -0.136249, -0.134994, -0.017909, -0.454972, 0.117416, 0.044255, -0.137913, -0.092635, -0.105199, -0.094637, -0.137345, 0.107642, 0.105845, 0.097642, 0.100571, 0.085886, 0.0971, 0.072462, 0.065066, 0.069623, 0.073728, 0.081254, 0.077099, 0.079399, 0.053331, 0.060824, 0.245351, 0.055446, 0.10059, 0.103085, 0.103496, 0.105712, 0.109231]"
P1(=O)(O)c2c(ccc(C)c2)Oc2c1cc(C)cc2,"[1.121892, -0.756157, -0.650715, -0.300837, 0.27093, -0.195718, -0.115325, 0.140239, -0.374258, -0.104557, -0.214703, 0.270404, -0.320271, -0.110401, 0.143683, -0.374635, -0.1196, -0.192135, 0.430959, 0.132763, 0.114271, 0.117294, 0.11993, 0.119859, 0.12292, 0.118656, 0.118922, 0.117958, 0.119936, 0.113979, 0.134715]"
CC(C)(O)CN(Cc1ccccc1)c1ncc(F)cn1,"[-0.435429, 0.420311, -0.438163, -0.578638, -0.108825, -0.140801, -0.055706, 0.073813, -0.121971, -0.111782, -0.108595, -0.102999, -0.136172, 0.446155, -0.40225, 0.022187, 0.147737, -0.152173, 0.02031, -0.404537, 0.117461, 0.118274, 0.119906, 0.125213, 0.121644, 0.10869, 0.363928, 0.08091, 0.096166, 0.08294, 0.084301, 0.102394, 0.102108, 0.101039, 0.101328, 0.099655, 0.119203, 0.122367]"
COc1ccc(C(C)COC(=O)C2CC(=O)Nc3ccccc32)cc1,"[-0.131258, -0.219434, 0.25548, -0.239932, -0.127149, 0.038215, 0.010335, -0.35555, 0.03244, -0.285036, 0.594557, -0.516171, -0.116549, -0.285545, 0.597961, -0.575336, -0.430497, 0.19844, -0.20529, -0.079073, -0.123743, -0.129783, -0.014858, -0.123196, -0.215084, 0.095182, 0.094984, 0.108972, 0.11639, 0.106919, 0.070498, 0.113286, 0.105885, 0.107536, 0.074381, 0.07401, 0.109963, 0.134114, 0.133563, 0.330384, 0.124314, 0.105535, 0.107513, 0.096947, 0.10798, 0.127697]"
N#CCCOC(c1ccccc1)c1nc2ccccc2n1CCC#N,"[-0.475729, 0.336836, -0.193694, 0.06828, -0.29041, 0.0842, 0.037143, -0.12119, -0.094045, -0.095954, -0.092363, -0.138154, 0.252071, -0.461544, 0.146062, -0.152169, -0.117368, -0.098544, -0.188278, 0.081683, -0.084267, -0.017157, -0.191697, 0.336354, -0.470657, 0.14085, 0.145078, 0.06666, 0.068696, 0.061876, 0.109106, 0.106935, 0.104645, 0.105905, 0.110059, 0.123686, 0.105619, 0.107247, 0.118122, 0.08969, 0.099207, 0.139791, 0.137419]"
Nc1nc(S(=O)(=O)c2ccc(Cl)cc2)no1,"[-0.664749, 0.616988, -0.534817, 0.156668, 1.028575, -0.539309, -0.543718, -0.116056, -0.046489, -0.152095, 0.184973, -0.118516, -0.146169, -0.044974, -0.254649, -0.127679, 0.377078, 0.381743, 0.132383, 0.143817, 0.138876, 0.128119]"
CC(C)c1c(C(C)N)oc2c(Cl)cc(Cl)cc12,"[-0.363371, 0.122571, -0.358967, -0.101564, 0.128088, 0.20411, -0.397734, -0.710957, -0.180125, 0.122507, 0.079215, -0.086968, -0.234731, 0.161881, -0.134208, -0.201757, 0.004426, 0.105763, 0.110054, 0.108457, 0.053446, 0.105452, 0.10686, 0.109071, 0.05517, 0.11471, 0.114434, 0.114281, 0.28868, 0.287496, 0.14727, 0.126438]"
Cc1cc(C)c(C(=O)CSc2nnnn2CC2CCCO2)c(C)c1,"[-0.37401, 0.178765, -0.239416, 0.150891, -0.373747, -0.177218, 0.487894, -0.429443, -0.288235, -0.023356, 0.163072, -0.301973, -0.08273, -0.140062, 0.114729, -0.133262, 0.182383, -0.185464, -0.159077, 0.077323, -0.318021, 0.151375, -0.381135, -0.240483, 0.117761, 0.119071, 0.120296, 0.117613, 0.130999, 0.123242, 0.113223, 0.170971, 0.143338, 0.110547, 0.103255, 0.046372, 0.081023, 0.089874, 0.08353, 0.082874, 0.053413, 0.046052, 0.121555, 0.127396, 0.123491, 0.1153]"
ClCC(=O)N1N=C(c2sccc2)CC1c1occc1,"[-0.135359, -0.17594, 0.486276, -0.507439, -0.059436, -0.261973, 0.205735, -0.056151, 0.09803, -0.173948, -0.120386, -0.142996, -0.232115, 0.050311, 0.141391, -0.147633, 0.029258, -0.199189, -0.233241, 0.151034, 0.12351, 0.154389, 0.12932, 0.12887, 0.122286, 0.125538, 0.084005, 0.1184, 0.145308, 0.152145]"
Cn1ncc(I)c1C(N)=O,"[-0.251047, 0.235351, -0.28385, -0.050836, -0.08667, -0.01745, -0.076457, 0.587635, -0.668844, -0.572633, 0.128835, 0.127023, 0.12846, 0.138487, 0.353831, 0.308163]"
CC(N)C(O)c1ccc2c(c1)oc(=O)n2C(C)C,"[-0.401407, 0.181883, -0.705136, 0.164896, -0.559451, 0.047675, -0.137033, -0.173625, 0.08554, 0.180157, -0.236005, -0.271874, 0.647814, -0.569572, -0.229086, 0.246282, -0.391124, -0.395147, 0.109111, 0.110701, 0.113003, 0.052955, 0.290308, 0.291795, 0.039987, 0.345688, 0.111957, 0.119397, 0.142775, 0.064005, 0.115427, 0.123999, 0.121471, 0.114811, 0.126178, 0.121646]"
CC(C)CNC(=S)P(=O)(O)C(N)C(C)C,"[-0.360435, 0.100835, -0.365537, -0.031451, -0.204127, 0.048029, -0.490795, 1.003947, -0.740883, -0.625068, -0.057701, -0.638972, 0.112701, -0.372367, -0.358466, 0.109624, 0.105008, 0.109512, 0.055073, 0.111882, 0.110677, 0.100603, 0.086834, 0.081902, 0.306066, 0.451466, 0.090863, 0.300713, 0.270765, 0.058178, 0.10865, 0.104399, 0.111128, 0.107912, 0.094373, 0.104663]"
C=CC(C)(C)c1cc2ccc(OC)c(O)c2oc1=O,"[-0.339057, -0.058179, 0.216745, -0.385564, -0.392106, -0.116933, -0.091328, -0.033058, -0.122512, -0.231473, 0.142903, -0.205086, -0.123193, 0.105418, -0.445509, 0.143131, -0.225313, 0.554267, -0.513251, 0.131651, 0.131016, 0.096006, 0.119662, 0.109939, 0.110126, 0.118331, 0.114639, 0.111443, 0.129249, 0.1156, 0.126177, 0.101207, 0.100114, 0.111717, 0.39322]"
CC(=O)c1cccc(C(C(=O)O)N2CCc3ccccc3C2)c1F,"[-0.47707, 0.538239, -0.47611, -0.154501, -0.075027, -0.109354, -0.101943, -0.06323, -0.050684, 0.649654, -0.527117, -0.551482, -0.199914, -0.04036, -0.184002, 0.066191, -0.156135, -0.109721, -0.110138, -0.1524, 0.040467, -0.061973, 0.231618, -0.121061, 0.151108, 0.14076, 0.159427, 0.116855, 0.11638, 0.117217, 0.099907, 0.421632, 0.047658, 0.082942, 0.092338, 0.094542, 0.106884, 0.10239, 0.103325, 0.10582, 0.055409, 0.081459]"
COc1ccc(C(=O)O)cc1S(=O)(=O)CCC(N)=O,"[-0.129131, -0.182636, 0.294504, -0.229723, -0.024562, -0.100774, 0.643445, -0.570115, -0.538618, -0.046795, -0.221978, 1.106731, -0.599221, -0.595558, -0.288301, -0.242079, 0.650524, -0.724511, -0.586969, 0.120461, 0.105985, 0.108118, 0.136087, 0.126817, 0.423908, 0.129191, 0.137385, 0.140541, 0.127041, 0.123077, 0.357557, 0.3496]"
c1ccc(C2=NC[C@@H](N3CCN(c4ccccc4)CC3)CCN2)cc1,"[-0.105177, -0.09148, -0.125395, 0.004003, 0.348389, -0.490508, -0.021626, 0.101204, -0.252289, -0.050742, -0.047354, -0.179076, 0.185761, -0.211399, -0.080516, -0.151818, -0.080076, -0.221187, -0.040296, -0.045605, -0.205568, 0.039359, -0.408325, -0.135157, -0.093278, 0.104182, 0.103019, 0.109994, 0.067452, 0.069539, 0.032504, 0.087217, 0.064464, 0.078925, 0.0595, 0.109275, 0.098818, 0.099037, 0.100947, 0.104867, 0.065886, 0.086846, 0.056814, 0.068909, 0.089029, 0.076385, 0.058683, 0.076936, 0.273308, 0.11175, 0.103867]"
O=C(Nn1cnnc1)C(C(F)(F)F)C(F)(F)F,"[-0.475995, 0.575588, -0.354426, 0.124957, 0.055257, -0.252765, -0.252333, 0.055455, -0.510669, 0.80368, -0.234366, -0.241689, -0.226639, 0.790775, -0.23815, -0.22912, -0.228083, 0.328434, 0.151905, 0.150286, 0.2079]"
COc1nccc(N)c1I,"[-0.112267, -0.226275, 0.401259, -0.453148, 0.123735, -0.315775, 0.342091, -0.633077, -0.251991, -0.055347, 0.096587, 0.104983, 0.096973, 0.088978, 0.135212, 0.340694, 0.317368]"
COC(=O)C1Cc2ncn(C)c2CN1S(=O)(=O)Cc1ccccc1,"[-0.122105, -0.248474, 0.566569, -0.513615, 0.003764, -0.201844, 0.121728, -0.458844, 0.056495, 0.032652, -0.227561, -0.001554, -0.037857, -0.337278, 1.161508, -0.572309, -0.555368, -0.354187, 0.116104, -0.131253, -0.095311, -0.097599, -0.099573, -0.142207, 0.111896, 0.103004, 0.110312, 0.080452, 0.1066, 0.118522, 0.116993, 0.117609, 0.129477, 0.115667, 0.094427, 0.076381, 0.157917, 0.15793, 0.113347, 0.106187, 0.105234, 0.107219, 0.108945]"
CC1C(=O)OC(C(C)(C)C)N1C(=O)c1ccccc1,"[-0.373072, 0.057827, 0.571354, -0.50595, -0.301189, 0.231787, 0.188976, -0.384585, -0.384167, -0.381041, -0.260535, 0.501388, -0.538642, -0.036785, -0.122277, -0.08837, -0.093469, -0.083755, -0.104608, 0.129074, 0.11796, 0.132086, 0.10455, 0.05106, 0.104996, 0.11847, 0.102586, 0.109937, 0.111717, 0.124661, 0.114737, 0.114846, 0.1111, 0.118021, 0.108833, 0.107229, 0.108682, 0.11657]"
NC(=O)c1ccccc1C1C=NC(=O)c2ccccc21,"[-0.682259, 0.60161, -0.575786, -0.102274, -0.10701, -0.094798, -0.077089, -0.134717, 0.073462, -0.116689, 0.208024, -0.436694, 0.547642, -0.490571, -0.105585, -0.08016, -0.103279, -0.064386, -0.146362, 0.080993, 0.354416, 0.3392, 0.111046, 0.110838, 0.112346, 0.111972, 0.116148, 0.09749, 0.116736, 0.112205, 0.109426, 0.114104]"
N#Cc1nc2ccccc2n1C1(c2ccccc2)CC1,"[-0.377274, 0.239941, 0.248841, -0.427797, 0.153071, -0.143073, -0.107936, -0.082801, -0.176003, 0.108691, -0.11926, 0.185889, 0.023343, -0.130617, -0.08654, -0.09554, -0.092146, -0.132069, -0.266867, -0.256675, 0.12798, 0.11063, 0.111718, 0.11892, 0.104141, 0.106459, 0.102891, 0.106898, 0.102179, 0.138924, 0.137507, 0.131139, 0.135436]"
COC(CCc1ccc2c(c1)C(C)(C)C(=O)N2)(OC)OC,"[-0.115523, -0.338327, 0.588707, -0.283054, -0.147346, 0.086735, -0.14629, -0.206193, 0.177776, -0.040864, -0.176686, 0.095634, -0.369257, -0.369861, 0.530255, -0.542875, -0.429893, -0.319328, -0.116636, -0.336917, -0.113536, 0.100729, 0.083165, 0.088534, 0.103771, 0.100305, 0.084505, 0.081691, 0.10764, 0.120553, 0.117083, 0.118487, 0.12107, 0.117114, 0.117515, 0.121169, 0.118841, 0.331429, 0.079257, 0.086824, 0.098885, 0.102607, 0.083741, 0.088564]"
C#CCN(C(=O)NC1CCC(N(C)C)C1)C1CCCC1,"[-0.395078, 0.018825, 0.007198, -0.271646, 0.618998, -0.613017, -0.500255, 0.200129, -0.175961, -0.17416, 0.125539, -0.177106, -0.226747, -0.227399, -0.242948, 0.136957, -0.186341, -0.111017, -0.11204, -0.182151, 0.247636, 0.0917, 0.118525, 0.280693, 0.057034, 0.080067, 0.083589, 0.079717, 0.074281, 0.019717, 0.100182, 0.07135, 0.097394, 0.099633, 0.096696, 0.071822, 0.087824, 0.097053, 0.051445, 0.082208, 0.077607, 0.065028, 0.063461, 0.062817, 0.067993, 0.081177, 0.08157]"
CN(C)C(=O)C1C(C(=O)N(C)C)C1(c1ccccc1)c1ccccc1,"[-0.220499, -0.099802, -0.212956, 0.50399, -0.564602, -0.197907, -0.196477, 0.501632, -0.562601, -0.101051, -0.217273, -0.211156, 0.049183, 0.059422, -0.132633, -0.091315, -0.105291, -0.089158, -0.13326, 0.058637, -0.132777, -0.089141, -0.109024, -0.087996, -0.13028, 0.091244, 0.105352, 0.120204, 0.101967, 0.096581, 0.115863, 0.118643, 0.118364, 0.115278, 0.108227, 0.090119, 0.117826, 0.096318, 0.100115, 0.103565, 0.104373, 0.100825, 0.101405, 0.099225, 0.099768, 0.101134, 0.103636, 0.101655, 0.100649]"
C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2C(=O)C(C)(C)O,"[-0.350679, -0.05585, 0.066633, -0.292318, 0.036215, -0.052161, -0.135559, -0.174611, 0.062158, 0.120528, -0.284783, 0.03274, -0.071782, -0.167525, 0.40334, -0.561237, 0.333777, -0.428824, -0.413336, -0.574412, 0.134434, 0.135599, 0.103245, 0.054653, 0.055003, 0.0463, 0.04687, 0.071092, 0.074292, 0.074698, 0.084718, 0.07771, 0.084212, 0.03496, 0.080657, 0.05691, 0.082484, 0.090002, 0.112627, 0.12627, 0.131763, 0.124456, 0.13706, 0.117133, 0.370536]"
Cc1ccc([N+](=O)[O-])c2c1C(N1CCCC1)C(C)(C)O2,"[-0.374765, 0.18546, -0.192126, -0.10188, -0.065131, 0.601759, -0.405911, -0.435506, 0.218128, -0.131796, 0.004938, -0.194245, -0.022133, -0.136402, -0.13614, -0.020873, 0.332108, -0.413078, -0.427356, -0.242368, 0.114543, 0.128966, 0.124162, 0.121371, 0.126778, 0.073079, 0.058976, 0.047443, 0.074893, 0.070142, 0.074622, 0.070579, 0.055512, 0.046599, 0.125198, 0.124643, 0.134759, 0.127925, 0.126063, 0.131061]"
S=C(SCC(O)CSC(=S)N)N(CC)CC,"[-0.500106, 0.191046, -0.065276, -0.220012, 0.27226, -0.548843, -0.215609, -0.083901, 0.334198, -0.496345, -0.551612, -0.06134, 0.017281, -0.354654, 0.028647, -0.351928, 0.118112, 0.116933, 0.055043, 0.37205, 0.116286, 0.137437, 0.344171, 0.350221, 0.077875, 0.0852, 0.10894, 0.121903, 0.113279, 0.076299, 0.074035, 0.110758, 0.108391, 0.119263]"
COc1ccc(-c2cc(C#N)c(C#N)c(Cl)n2)cc1,"[-0.13343, -0.202792, 0.284763, -0.211095, -0.077557, -0.021146, 0.269207, -0.191696, 0.102274, 0.275054, -0.381714, -0.080992, 0.274388, -0.396493, 0.290199, -0.068846, -0.364841, -0.084729, -0.23716, 0.101156, 0.100649, 0.114169, 0.136407, 0.115732, 0.145752, 0.115745, 0.126995]"
CCOC(=O)c1cccc2c1C(=O)NC1(CCC1)N2,"[-0.374356, 0.130114, -0.302638, 0.598957, -0.539039, -0.016291, -0.176563, -0.042055, -0.22794, 0.26077, -0.18917, 0.545528, -0.559879, -0.473999, 0.415749, -0.258849, -0.118521, -0.248393, -0.446463, 0.113332, 0.117308, 0.116997, 0.069427, 0.068159, 0.118844, 0.110893, 0.120872, 0.320157, 0.100488, 0.098495, 0.076011, 0.074787, 0.10123, 0.101153, 0.314883]"
CCCSc1nnc2c(n1)OC=Nc1ccccc1-2,"[-0.322839, -0.064335, -0.144244, -0.051229, 0.31217, -0.251989, -0.113833, 0.028479, 0.389735, -0.415935, -0.241602, 0.297668, -0.38974, 0.196965, -0.152867, -0.077207, -0.095408, -0.106419, -0.028595, 0.105118, 0.105701, 0.103833, 0.07619, 0.075825, 0.104541, 0.103896, 0.099838, 0.122742, 0.110935, 0.113685, 0.10892]"
COc1ccc2cc(C(C)C(=O)NS(C)(=O)=O)ccc2c1,"[-0.132596, -0.214108, 0.259749, -0.222885, -0.116095, 0.049941, -0.20339, 0.075359, -0.096677, -0.337938, 0.582581, -0.525122, -0.598686, 1.312998, -0.540344, -0.604947, -0.582207, -0.14216, -0.138601, 0.085843, -0.279954, 0.110254, 0.095686, 0.096131, 0.121261, 0.113645, 0.111576, 0.093795, 0.11246, 0.114975, 0.116204, 0.340074, 0.192967, 0.194579, 0.201345, 0.111622, 0.11039, 0.132273]"
Cc1cccnc1C(NC(=O)c1cnc(C2CCCO2)s1)C(C)C,"[-0.37227, 0.077771, -0.107255, -0.152185, 0.07452, -0.345853, 0.147474, 0.069138, -0.428813, 0.550868, -0.557763, -0.15857, 0.026337, -0.36047, 0.130909, 0.164417, -0.178605, -0.154487, 0.075783, -0.319526, 0.080089, 0.081702, -0.36055, -0.368802, 0.123615, 0.1188, 0.127331, 0.114409, 0.119195, 0.086172, 0.074195, 0.278241, 0.119796, 0.071682, 0.096522, 0.091452, 0.088608, 0.081091, 0.055953, 0.045987, 0.058995, 0.106582, 0.106218, 0.099119, 0.106956, 0.104124, 0.111098]"
COc1ccccc1SC(C)C(=O)N(C(C)C)C(C)C,"[-0.128153, -0.205503, 0.2261, -0.225648, -0.056243, -0.128066, -0.092422, -0.056588, -0.115868, -0.053474, -0.329718, 0.46816, -0.572696, -0.23828, 0.226681, -0.39106, -0.383788, 0.217318, -0.386376, -0.391005, 0.11363, 0.097273, 0.100764, 0.116746, 0.104894, 0.1064, 0.111518, 0.082296, 0.118615, 0.119646, 0.11625, 0.062734, 0.115579, 0.11962, 0.103966, 0.104809, 0.109047, 0.109922, 0.031289, 0.110596, 0.116035, 0.105963, 0.111732, 0.113448, 0.113859]"
N#Cc1cccc(Cl)c1NC1CCN(C(=O)c2ccccn2)C1,"[-0.445712, 0.279975, -0.059078, -0.089481, -0.119725, -0.116005, 0.040309, -0.086682, 0.169763, -0.380595, 0.142023, -0.205435, -0.010848, -0.16454, 0.445862, -0.551388, 0.129616, -0.152424, -0.032543, -0.141613, 0.093802, -0.338063, -0.07373, 0.12277, 0.121949, 0.128768, 0.267311, 0.053606, 0.09192, 0.095272, 0.071262, 0.070151, 0.132672, 0.113666, 0.117751, 0.089075, 0.09145, 0.098885]"
CC(C)(C)OC(=O)NC1CCC(=O)N2CCNCC12,"[-0.437979, 0.455187, -0.423139, -0.438471, -0.35657, 0.730677, -0.620062, -0.505596, 0.12043, -0.178082, -0.248853, 0.511547, -0.603307, -0.188799, -0.035159, 0.000662, -0.437588, -0.047206, 0.05445, 0.120576, 0.126028, 0.128248, 0.122165, 0.121161, 0.122375, 0.122741, 0.129164, 0.124889, 0.311613, 0.068902, 0.090418, 0.087772, 0.11989, 0.116218, 0.089843, 0.076736, 0.066711, 0.053609, 0.243993, 0.068537, 0.085928, 0.050343]"
COc1cccc(Cn2c(O)nn(-c3ccccc3)c2=O)c1,"[-0.132295, -0.215793, 0.271776, -0.248607, -0.053102, -0.185782, 0.094249, -0.028443, -0.252223, 0.508295, -0.469663, -0.470759, -0.042965, 0.185393, -0.194057, -0.078732, -0.127171, -0.082854, -0.184383, 0.539706, -0.524995, -0.272444, 0.109139, 0.096762, 0.095945, 0.117668, 0.105842, 0.108929, 0.101076, 0.105624, 0.43534, 0.126875, 0.106659, 0.102054, 0.107657, 0.117031, 0.128249]"
COC(=O)CSc1sc(C(=O)OC)c(N)c1NC(C)=O,"[-0.12512, -0.255087, 0.633718, -0.517475, -0.311759, 0.045496, -0.090886, 0.080699, -0.318361, 0.582832, -0.5485, -0.25241, -0.124388, 0.251942, -0.607866, 0.048355, -0.437078, 0.642406, -0.480777, -0.584773, 0.106223, 0.106403, 0.114689, 0.148009, 0.152511, 0.106708, 0.10211, 0.102758, 0.329989, 0.327956, 0.315537, 0.151219, 0.156794, 0.148126]"
N=C(N)c1cccnc1Oc1cccc(Cl)c1Cl,"[-0.758663, 0.532944, -0.686953, -0.147882, -0.040174, -0.169201, 0.117724, -0.413598, 0.372512, -0.245335, 0.22105, -0.187324, -0.056727, -0.163439, 0.111319, -0.103537, -0.023088, -0.052441, 0.30762, 0.334415, 0.318483, 0.122541, 0.11919, 0.093421, 0.146766, 0.118141, 0.132236]"
COc1ccccc1-c1n[nH]c(NC(=O)c2cnn(C(C)(C)C)c2)n1,"[-0.128695, -0.198254, 0.239892, -0.241771, -0.061662, -0.144971, -0.097248, -0.091708, 0.322359, -0.346033, -0.202809, 0.480176, -0.444067, 0.56145, -0.530561, -0.189791, -0.007456, -0.287303, 0.129674, 0.332238, -0.407569, -0.418862, -0.4193, -0.080804, -0.562232, 0.09741, 0.097256, 0.108022, 0.116935, 0.106094, 0.106696, 0.114231, 0.323204, 0.327292, 0.132033, 0.120582, 0.122319, 0.130451, 0.117983, 0.12773, 0.131856, 0.128157, 0.130564, 0.118378, 0.138117]"
Nc1ncnc2c1=C(c1cccc(OCc3ccccc3)c1)CN=2,"[-0.602019, 0.508326, -0.54486, 0.312646, -0.493959, 0.380074, -0.211596, 0.097703, 0.071601, -0.187078, -0.053614, -0.242465, 0.277608, -0.24504, 0.021056, 0.062939, -0.141838, -0.092907, -0.099243, -0.095113, -0.142508, -0.249552, -0.062728, -0.451955, 0.325335, 0.35113, 0.076583, 0.110324, 0.112783, 0.123037, 0.07628, 0.073615, 0.111795, 0.106231, 0.105717, 0.106255, 0.110116, 0.137493, 0.127819, 0.130011]"
Cc1cc2n(Cc3ccc(F)c(F)c3F)c3cc(N)ccc3n2n1,"[-0.384051, 0.263808, -0.419391, 0.186806, -0.128879, -0.030815, -0.051645, -0.092307, -0.213628, 0.201176, -0.128374, 0.059707, -0.104582, 0.150138, -0.121651, 0.109727, -0.31517, 0.316364, -0.671875, -0.250271, -0.131132, 0.033308, 0.088196, -0.404617, 0.129711, 0.123557, 0.123565, 0.162967, 0.108097, 0.094636, 0.109285, 0.15123, 0.131929, 0.325074, 0.328065, 0.124103, 0.126938]"
CC(C)(C)c1nn(-c2ccncc2)c(Cl)c1C(=O)O,"[-0.384516, 0.228267, -0.377486, -0.388148, 0.170068, -0.309381, 0.071229, 0.194728, -0.222702, 0.113564, -0.347732, 0.112572, -0.200979, 0.165774, -0.024453, -0.276381, 0.683689, -0.545076, -0.555447, 0.115375, 0.115078, 0.108242, 0.105808, 0.112321, 0.106671, 0.115491, 0.109904, 0.113471, 0.136568, 0.097223, 0.092845, 0.139899, 0.423514]"
CO[C@H]1CC2=CC(=O)O[C@@]23C[C@@H]1N1CCCC[C@H]31,"[-0.131954, -0.273104, 0.149554, -0.214597, 0.125782, -0.359718, 0.613294, -0.541337, -0.32424, 0.208099, -0.270454, 0.048643, -0.267572, -0.022594, -0.139633, -0.112824, -0.166354, 0.056194, 0.081925, 0.07871, 0.103439, 0.038014, 0.116472, 0.119877, 0.174341, 0.115039, 0.117033, 0.069188, 0.045985, 0.062766, 0.070892, 0.074165, 0.068014, 0.067455, 0.090796, 0.078872, 0.049834]"
Cn1c(CO)nnc1Sc1cc(C#N)c2cc(Cl)ccc2n1,"[-0.215537, -0.00949, 0.202929, 0.050138, -0.519268, -0.307278, -0.281859, 0.173152, -0.089656, 0.239255, -0.163136, 0.066446, 0.28278, -0.405193, 0.031382, -0.195977, 0.173499, -0.107646, -0.132349, -0.120211, 0.208413, -0.351545, 0.121469, 0.126735, 0.12369, 0.071626, 0.091977, 0.373849, 0.150856, 0.137154, 0.14024, 0.133556]"
O=C(OCc1ccccc1)C[C@H]1OO[C@H](/C=C\C(=O)C)CC1,"[-0.532086, 0.636694, -0.286173, 0.035012, 0.06819, -0.144339, -0.090144, -0.109777, -0.092214, -0.154906, -0.344336, 0.18251, -0.179246, -0.19582, 0.154043, -0.02898, -0.269537, 0.551429, -0.480014, -0.474428, -0.191829, -0.194535, 0.080938, 0.081032, 0.109601, 0.102379, 0.103213, 0.104112, 0.110141, 0.145425, 0.136118, 0.05147, 0.064162, 0.11597, 0.123485, 0.14775, 0.145724, 0.138724, 0.101677, 0.088461, 0.098155, 0.091949]"
O=C(c1ccncc1)c1cc(F)c2c(c1)CCCCO2,"[-0.461208, 0.402613, 0.028718, -0.160936, 0.097251, -0.342417, 0.096004, -0.159063, -0.032937, -0.233248, 0.196798, -0.138858, 0.10863, 0.016951, -0.155124, -0.157275, -0.111068, -0.170857, 0.068249, -0.224841, 0.121953, 0.091154, 0.091927, 0.129764, 0.137917, 0.118925, 0.086879, 0.095481, 0.076557, 0.074389, 0.083957, 0.08208, 0.065484, 0.076151]"
N#CC1C2C1C1C=CC2n2c(=O)n(-c3ccccc3)c(=O)n21,"[-0.468545, 0.31427, -0.08512, -0.096328, -0.098159, 0.120983, -0.149337, -0.150194, 0.114042, -0.184956, 0.557745, -0.4964, -0.263984, 0.222386, -0.191087, -0.077948, -0.111264, -0.081047, -0.190979, 0.558106, -0.496817, -0.187644, 0.127387, 0.127581, 0.127212, 0.102605, 0.13544, 0.133605, 0.10407, 0.130959, 0.106401, 0.106231, 0.109764, 0.131019]"
CN(c1ccccc1)C(CC(=O)O)c1cccs1,"[-0.221849, -0.181848, 0.172527, -0.197436, -0.081174, -0.133348, -0.083218, -0.190515, 0.104447, -0.338461, 0.709617, -0.562503, -0.554693, -0.02714, -0.166389, -0.115656, -0.195474, 0.070021, 0.110748, 0.106929, 0.08313, 0.110754, 0.102457, 0.100976, 0.103299, 0.116094, 0.069561, 0.146331, 0.12666, 0.420244, 0.124972, 0.121055, 0.149884]"
CN1CCN(c2nc3ccccc3c3c2CSc2ccccc2-3)CC1,"[-0.23061, -0.189021, -0.052846, -0.041195, -0.230765, 0.300263, -0.442237, 0.204856, -0.177172, -0.087605, -0.105869, -0.128394, -0.013214, 0.018112, -0.046398, -0.168417, -0.110383, 0.030738, -0.143732, -0.082053, -0.113788, -0.113735, 0.01845, -0.04306, -0.052516, 0.1012, 0.07874, 0.099677, 0.082044, 0.051631, 0.047671, 0.085481, 0.121382, 0.113779, 0.111331, 0.10696, 0.122509, 0.127874, 0.12278, 0.113778, 0.115794, 0.116153, 0.062385, 0.08298, 0.053645, 0.082794]"
O(Cc1ccccc1)CCN=Cc1c(C)nn(C)c1,"[-0.273164, 0.021944, 0.074366, -0.148894, -0.09522, -0.11216, -0.098596, -0.15961, 0.039704, -0.024248, -0.340016, 0.118523, -0.138762, 0.207878, -0.383737, -0.404842, 0.225598, -0.252874, -0.106872, 0.060485, 0.061223, 0.106513, 0.102171, 0.099199, 0.101888, 0.108395, 0.053146, 0.054577, 0.057548, 0.081427, 0.068506, 0.126798, 0.127537, 0.134183, 0.133936, 0.120581, 0.120895, 0.131976]"
Clc1ccc([S+](O)c2nc(C)nc(COC)c2)cc1,"[-0.074616, 0.185525, -0.133865, -0.062223, -0.077862, 0.64828, -0.477477, 0.144967, -0.419654, 0.517723, -0.447917, -0.428347, 0.324885, -0.028245, -0.233211, -0.136635, -0.226955, -0.058755, -0.137517, 0.152377, 0.131472, 0.459434, 0.157116, 0.148145, 0.158198, 0.094985, 0.09548, 0.090168, 0.090587, 0.106314, 0.149559, 0.135796, 0.152268]"
COC(=O)C1CSc2ccc(Cl)cc2C1=O,"[-0.126288, -0.25366, 0.608923, -0.523514, -0.232507, -0.148445, -0.062877, 0.05096, -0.118969, -0.119258, 0.141566, -0.131836, -0.138268, -0.07438, 0.45568, -0.444295, 0.113265, 0.109492, 0.105458, 0.132366, 0.118313, 0.136969, 0.127772, 0.138299, 0.135234]"
Cn1cnnc1SCC(C)(C)NS(=O)(=O)c1ccccc1,"[-0.224597, 0.024544, 0.043632, -0.253783, -0.288834, 0.165412, -0.07081, -0.223221, 0.383566, -0.414019, -0.43035, -0.613339, 1.174826, -0.582535, -0.58842, -0.115106, -0.079218, -0.078305, -0.03472, -0.091959, -0.079447, 0.123036, 0.115527, 0.13199, 0.137033, 0.119554, 0.107098, 0.122042, 0.127123, 0.12931, 0.136233, 0.111446, 0.112477, 0.325692, 0.121028, 0.11771, 0.104428, 0.112973, 0.121982]"
CC(=O)OSC1OCC(C)C(OC(C)=O)C1OC(C)=O,"[-0.49272, 0.700711, -0.548851, -0.304693, 0.036958, 0.095085, -0.28716, 0.029356, -0.017784, -0.359747, 0.121742, -0.31666, 0.69645, -0.500506, -0.550744, 0.07809, -0.307805, 0.694291, -0.499857, -0.534976, 0.16107, 0.170075, 0.157961, 0.095224, 0.05901, 0.086206, 0.080685, 0.11006, 0.110759, 0.115321, 0.071301, 0.165977, 0.158766, 0.152376, 0.086356, 0.16788, 0.16448, 0.155312]"
[O-][N+](=O)c1c(C(=O)N2c3c(cccc3)C2=O)cccc1,"[-0.375092, 0.574242, -0.359005, 0.028084, -0.053108, 0.523267, -0.494939, -0.306794, 0.179395, -0.139553, -0.039926, -0.128416, -0.03292, -0.187165, 0.547037, -0.397625, -0.098664, -0.048708, -0.075638, -0.105523, 0.128922, 0.111745, 0.112315, 0.121918, 0.134569, 0.120906, 0.124005, 0.136671]"
CC(C)C(CN(C)C)NS(=O)(=O)c1ccnc(N)c1,"[-0.364891, 0.077281, -0.363424, 0.131081, -0.0897, -0.118711, -0.231109, -0.231975, -0.586911, 1.161139, -0.566647, -0.57603, -0.025685, -0.208798, 0.123912, -0.439042, 0.465334, -0.673895, -0.261909, 0.101663, 0.101863, 0.104415, 0.049798, 0.113036, 0.105191, 0.10592, 0.057913, 0.060821, 0.075538, 0.076124, 0.092895, 0.097535, 0.076726, 0.104623, 0.092703, 0.311644, 0.132237, 0.095554, 0.339115, 0.3399, 0.144768]"
CS(=O)(=O)c1cccnc1C1CCCN(Cc2ccsc2)C1,"[-0.528489, 1.156941, -0.595969, -0.60321, -0.21254, -0.025671, -0.149091, 0.117587, -0.338085, 0.252996, -0.072588, -0.137559, -0.141506, -0.031639, -0.186394, -0.057216, 0.077903, -0.171944, -0.189813, 0.070493, -0.252402, -0.050396, 0.180852, 0.179915, 0.195178, 0.129601, 0.12904, 0.095589, 0.072736, 0.080201, 0.065533, 0.070933, 0.076399, 0.068863, 0.04206, 0.060823, 0.086664, 0.126536, 0.149248, 0.147906, 0.055979, 0.054533]"
Cc1cc(C)nc(Nc2cc(NCC3(N)CC3)cnc2C(N)=O)c1,"[-0.37012, 0.224424, -0.311014, 0.343037, -0.402428, -0.476769, 0.393343, -0.391314, 0.239861, -0.312861, 0.230613, -0.355423, -0.061484, 0.291665, -0.721149, -0.286809, -0.276295, -0.057012, -0.299519, -0.062867, 0.5686, -0.688341, -0.591491, -0.31275, 0.126163, 0.119732, 0.117572, 0.123548, 0.126266, 0.127105, 0.124674, 0.302841, 0.116143, 0.284917, 0.068751, 0.082288, 0.295172, 0.286584, 0.116647, 0.123435, 0.125908, 0.117842, 0.091843, 0.354227, 0.326092, 0.12835]"
O=C1CC2Sc3ccccc3N=C2N1Cc1ccccc1,"[-0.515768, 0.538691, -0.28695, -0.060662, -0.080858, -0.025093, -0.129569, -0.105965, -0.096858, -0.16359, 0.18816, -0.444288, 0.327006, -0.17981, -0.04016, 0.075045, -0.145749, -0.095993, -0.103864, -0.096562, -0.139918, 0.146349, 0.145612, 0.113531, 0.116127, 0.106944, 0.105157, 0.123489, 0.100889, 0.096858, 0.109812, 0.105101, 0.103771, 0.105797, 0.103316]"
O=C(OCC)c1nnn(-c2ccccc2)c1[C@H](O)[C@@H](O)[C@@H](O)C,"[-0.525914, 0.576778, -0.246016, 0.120808, -0.364673, -0.097257, -0.195749, -0.115413, 0.070654, 0.136356, -0.156532, -0.074207, -0.090727, -0.071695, -0.155564, 0.077132, 0.124037, -0.539993, 0.134071, -0.55718, 0.238774, -0.579257, -0.40665, 0.070921, 0.074548, 0.119208, 0.119515, 0.119747, 0.13314, 0.114626, 0.110653, 0.114027, 0.130481, 0.077116, 0.352129, 0.058887, 0.351547, 0.030283, 0.376024, 0.11938, 0.114615, 0.111371]"
COc1cccc(C2CC(=O)Nc3c2c(=O)nc2c(C)cccn32)c1,"[-0.129288, -0.219959, 0.272626, -0.260879, -0.059233, -0.185472, 0.114964, 0.024539, -0.30755, 0.622022, -0.541872, -0.449045, 0.294858, -0.232212, 0.533173, -0.533922, -0.527055, 0.312265, 0.075334, -0.365937, -0.116561, -0.159134, -0.010071, -0.063583, -0.27181, 0.106664, 0.092912, 0.095618, 0.116977, 0.104005, 0.097898, 0.085428, 0.138884, 0.134003, 0.326664, 0.123184, 0.127866, 0.128205, 0.126544, 0.13484, 0.116493, 0.127617]"
CCC1NC(C(=O)OC)Cc2c1[nH]c1ccccc21,"[-0.323544, -0.133614, 0.108777, -0.470813, 0.022372, 0.569409, -0.52722, -0.240318, -0.130594, -0.171807, -0.083851, 0.102318, -0.337148, 0.168953, -0.207445, -0.114005, -0.137699, -0.134684, -0.03741, 0.099546, 0.097984, 0.106522, 0.078632, 0.0757, 0.062697, 0.251494, 0.06439, 0.105215, 0.11247, 0.107144, 0.09318, 0.089053, 0.308483, 0.120394, 0.099707, 0.098632, 0.107079]"
CNc1ccc(OC2CC2)c(I)n1,"[-0.170915, -0.357185, 0.383962, -0.239732, -0.107672, 0.139321, -0.274337, 0.163781, -0.279621, -0.259356, 0.122571, -0.095559, -0.422576, 0.096888, 0.113118, 0.086872, 0.288589, 0.125008, 0.133763, 0.05997, 0.119438, 0.125821, 0.129933, 0.117916]"
CC(C)(c1cc(Br)cs1)N1CCNCC1,"[-0.408284, 0.272289, -0.404057, -0.010663, -0.222159, 0.101502, -0.121879, -0.262336, 0.091653, -0.254865, -0.039087, 0.010155, -0.448098, -0.009419, -0.05939, 0.115578, 0.120675, 0.126532, 0.125354, 0.117798, 0.119353, 0.138432, 0.168761, 0.072706, 0.053634, 0.058593, 0.049719, 0.242318, 0.052422, 0.075815, 0.072407, 0.054542]"
Cc1nn2c(=O)c(C)n[nH]c2c1C(=O)c1ccccc1,"[-0.39222, 0.289241, -0.338439, 0.004142, 0.41737, -0.46614, 0.132348, -0.388859, -0.187488, -0.145014, 0.264508, -0.315475, 0.438598, -0.497757, -0.014135, -0.113774, -0.09248, -0.090505, -0.091504, -0.115691, 0.13502, 0.136379, 0.142703, 0.140435, 0.137338, 0.139425, 0.320249, 0.115392, 0.108952, 0.107701, 0.109209, 0.110473]"
CCC(NC)c1nc(Cc2ccccc2Br)no1,"[-0.321949, -0.121929, 0.061111, -0.402309, -0.176925, 0.36495, -0.507237, 0.352153, -0.233907, 0.078193, -0.134188, -0.096057, -0.08443, -0.13884, 0.057749, -0.117711, -0.281756, -0.087637, 0.101211, 0.108429, 0.105163, 0.089437, 0.088426, 0.068714, 0.245303, 0.099384, 0.100078, 0.071697, 0.122171, 0.132927, 0.113665, 0.108135, 0.11339, 0.12259]"
Cc1ccn2c(NC(=O)C(c3ccccc3)N3CCCC3)nnc2c1,"[-0.370889, 0.193024, -0.204579, 0.040632, -0.085968, 0.329073, -0.479591, 0.558425, -0.522937, -0.071677, 0.06063, -0.134152, -0.092245, -0.098096, -0.08038, -0.126117, -0.210923, -0.034274, -0.145448, -0.144461, -0.026583, -0.289657, -0.326158, 0.273866, -0.250769, 0.123996, 0.124155, 0.124273, 0.133634, 0.114516, 0.333581, 0.087529, 0.106456, 0.101855, 0.100333, 0.101032, 0.10567, 0.060332, 0.0717, 0.063231, 0.071063, 0.071673, 0.063262, 0.071968, 0.058811, 0.150185]"
NCCc1cc(I)[nH]c(=O)c1,"[-0.703788, 0.077044, -0.198555, 0.211973, -0.305752, 0.212933, -0.064203, -0.356287, 0.569448, -0.589373, -0.349384, 0.287654, 0.288718, 0.065315, 0.037016, 0.101097, 0.104992, 0.143182, 0.327491, 0.140478]"
COC(Cn1cc(CO)c2cccc(Cl)c12)OC,"[-0.129249, -0.291917, 0.324618, -0.133928, -0.002068, -0.08276, -0.106528, 0.114154, -0.561328, -0.014952, -0.14336, -0.105072, -0.18455, 0.076638, -0.115325, 0.043184, -0.295696, -0.12369, 0.086431, 0.105647, 0.088528, 0.03477, 0.098937, 0.092025, 0.125696, 0.067294, 0.050361, 0.362762, 0.107566, 0.106787, 0.122863, 0.084737, 0.105706, 0.09172]"
O=C(c1c2c(c(O)c(C)c1O)C1(C)C(=CC(=O)C(C(=O)C)=C1O)O2)C,"[-0.498375, 0.549269, -0.285976, 0.232242, -0.213472, 0.293881, -0.444946, -0.159074, -0.344271, 0.287017, -0.451949, 0.044127, -0.364414, 0.255287, -0.381443, 0.487041, -0.487787, -0.405669, 0.551828, -0.512677, -0.456263, 0.390271, -0.410276, -0.176615, -0.463504, 0.390887, 0.126041, 0.123288, 0.121659, 0.396909, 0.134622, 0.134519, 0.125099, 0.175344, 0.13446, 0.153621, 0.153324, 0.379946, 0.131705, 0.148523, 0.1358]"
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Cl)s1,"[-0.633844, 0.409372, -0.492896, 0.07758, 0.203219, -0.217217, -0.126444, -0.116878, 1.337548, -0.809791, -0.685041, -0.662814, -0.158235, -0.036822, -0.042825, -0.008712, 0.3749, 0.370593, 0.159071, 0.16132, 0.456418, 0.441499]"
Cn1cc(C(O)C(=O)N2CCNCC2)c2ccccc12,"[-0.217396, 0.007426, -0.088834, -0.135002, 0.128656, -0.528997, 0.441308, -0.529111, -0.182488, -0.054958, -0.018242, -0.427163, -0.010907, -0.051837, -0.029834, -0.133227, -0.133083, -0.110024, -0.189789, 0.107887, 0.127764, 0.108789, 0.108206, 0.131797, 0.067123, 0.373554, 0.067452, 0.08929, 0.0735, 0.058353, 0.238791, 0.063894, 0.076466, 0.065399, 0.086866, 0.104932, 0.100516, 0.101137, 0.111786]"
CC(=O)Nc1ccc(Br)c(Cl)c1C,"[-0.479746, 0.642791, -0.58911, -0.447798, 0.177996, -0.163164, -0.12125, 0.040728, -0.105644, 0.050211, -0.085728, 0.037341, -0.361128, 0.156281, 0.142378, 0.156162, 0.313355, 0.124896, 0.130849, 0.126712, 0.129055, 0.124813]"
O=C(c1ccc(-c2ccco2)[nH]c1=O)N1CCOC(C2CCCO2)C1,"[-0.581521, 0.495669, -0.214719, -0.008194, -0.245525, 0.198585, 0.120399, -0.199931, -0.193285, 0.053378, -0.146125, -0.338415, 0.525167, -0.588088, -0.131614, -0.067148, 0.041555, -0.305012, 0.106948, 0.130925, -0.187882, -0.148928, 0.071753, -0.323253, -0.098141, 0.129499, 0.136408, 0.15922, 0.150555, 0.121573, 0.321557, 0.077821, 0.07601, 0.087496, 0.050306, 0.061876, 0.049019, 0.090186, 0.084901, 0.075975, 0.079908, 0.054974, 0.04091, 0.079858, 0.105346]"
C#CCN(CC#CC)CC(O)COc1ccc(F)cc1,"[-0.378537, 0.019224, -0.00908, -0.180171, 0.021106, -0.187381, -0.042028, -0.282307, -0.094174, 0.202126, -0.57073, -0.017573, -0.252888, 0.2503, -0.210143, -0.210151, 0.269379, -0.175867, -0.21226, -0.183224, 0.247366, 0.102909, 0.082965, 0.097645, 0.072721, 0.132635, 0.133756, 0.129749, 0.085347, 0.065097, 0.039864, 0.37635, 0.0614, 0.075863, 0.128428, 0.141545, 0.140219, 0.130519]"
Nc1oc(-c2ccccc2Br)nc1C(=O)O,"[-0.622309, 0.457643, -0.256403, 0.333253, -0.042124, -0.088443, -0.097271, -0.063365, -0.142412, 0.089635, -0.116834, -0.381881, -0.184968, 0.638407, -0.605794, -0.535981, 0.365514, 0.357245, 0.120634, 0.114643, 0.111711, 0.127233, 0.421867]"
N=C(N)c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1O,"[-0.791129, 0.528, -0.694749, -0.191322, -0.137797, -0.015545, -0.311826, 0.179382, -0.085202, -0.128518, -0.136417, -0.122123, -0.078659, 0.066952, -0.156875, -0.087765, -0.109737, -0.093182, -0.140242, 0.246495, -0.47204, -0.33938, 0.205532, -0.351395, 0.318623, -0.516849, 0.327366, 0.332818, 0.357421, 0.118292, 0.150905, 0.115365, 0.112169, 0.112975, 0.118776, 0.109192, 0.112279, 0.112559, 0.112552, 0.380174, 0.330646, 0.153369, 0.358914]"
CCCC(c1cccs1)n1cnc2sc3c(c2c1=O)CCNC3,"[-0.327423, -0.070065, -0.179474, 0.091529, -0.040703, -0.165362, -0.113093, -0.19237, 0.07587, -0.173037, 0.220598, -0.413031, 0.172736, 0.022854, -0.058507, 0.052488, -0.201819, 0.495171, -0.530827, -0.184431, 0.014728, -0.432695, -0.009703, 0.100002, 0.101067, 0.101752, 0.074424, 0.065119, 0.0815, 0.097026, 0.089334, 0.131335, 0.123544, 0.153876, 0.093603, 0.097251, 0.091069, 0.065937, 0.068248, 0.247043, 0.077416, 0.087023]"
CC(N)c1nc(Cc2ccccc2)c2sc3ccccc3n12,"[-0.401053, 0.196945, -0.702782, 0.231873, -0.471816, 0.132352, -0.203383, 0.114307, -0.149117, -0.095141, -0.11771, -0.092425, -0.164684, -0.025058, 0.017456, -0.016618, -0.118777, -0.10177, -0.090802, -0.172406, 0.146721, -0.081505, 0.118909, 0.110931, 0.123201, 0.060998, 0.287434, 0.275431, 0.096725, 0.112172, 0.107429, 0.102499, 0.101713, 0.0995, 0.101631, 0.125556, 0.113226, 0.113472, 0.114563]"
CNC(=O)N(CC(F)(F)F)c1ccc(OC)cc1,"[-0.152048, -0.408602, 0.618262, -0.592247, -0.253875, -0.222195, 0.767408, -0.239066, -0.259165, -0.26289, 0.144097, -0.147867, -0.200727, 0.255463, -0.216211, -0.132146, -0.229764, -0.150243, 0.091578, 0.112033, 0.10022, 0.301698, 0.132814, 0.140519, 0.121216, 0.130345, 0.111423, 0.096125, 0.096121, 0.122573, 0.125153]"
Cn1c(N)c(N2CCN(c3ccc(F)cc3)CC2)c(=O)n(C)c1=O,"[-0.204876, -0.177663, 0.356779, -0.634534, -0.238371, -0.169433, -0.051722, -0.040107, -0.188622, 0.164239, -0.172295, -0.223256, 0.26953, -0.178826, -0.220756, -0.174615, -0.056929, -0.037728, 0.445501, -0.52613, -0.188871, -0.20197, 0.574094, -0.57293, 0.137461, 0.112209, 0.114337, 0.334458, 0.332494, 0.069262, 0.068417, 0.083886, 0.059657, 0.118476, 0.137299, 0.137291, 0.113407, 0.071263, 0.070124, 0.05577, 0.084888, 0.120603, 0.118065, 0.110127]"
CCC(CC)C(=O)N1N=C(C(=O)O)C[C@@H](N)[C@H]1NC(C)=O,"[-0.322215, -0.089894, -0.103417, -0.093711, -0.325818, 0.475872, -0.4779, -0.061039, -0.198537, 0.055592, 0.623475, -0.550873, -0.532846, -0.259192, 0.150474, -0.683577, 0.188681, -0.486911, 0.661566, -0.477582, -0.586465, 0.100199, 0.095079, 0.101931, 0.069234, 0.074951, 0.079506, 0.067565, 0.077756, 0.093855, 0.10552, 0.105824, 0.421037, 0.119549, 0.117254, 0.078487, 0.278556, 0.300427, 0.082417, 0.279638, 0.154805, 0.144006, 0.146721]"
N#Cc1ccc2c(c1)OC(F)(Cl)C(F)(Cl)O2,"[-0.437869, 0.276801, 0.053917, -0.097213, -0.149412, 0.163392, 0.150439, -0.168705, -0.252498, 0.400735, -0.146773, -0.128536, 0.40954, -0.148553, -0.128682, -0.251141, 0.131865, 0.158657, 0.164036]"
N=C(N)c1cccc(-c2cc(-c3cccc(C(=N)N)c3Cl)no2)c1,"[-0.767297, 0.499833, -0.680375, -0.007697, -0.113777, -0.086076, -0.114359, 0.026766, 0.204774, -0.325864, 0.177617, 0.00143, -0.107945, -0.094854, -0.098441, -0.065347, 0.50044, -0.753805, -0.679381, 0.085528, -0.093753, -0.251608, -0.05686, -0.142749, 0.304682, 0.34097, 0.328316, 0.11302, 0.113229, 0.112965, 0.17307, 0.118901, 0.115328, 0.124789, 0.309581, 0.337304, 0.331602, 0.120045]"
CC(C)(C)n1nnnc1CN(Cc1ccco1)CC1CCCO1,"[-0.415567, 0.347118, -0.416603, -0.42103, 0.00733, -0.136786, -0.106809, -0.313096, 0.245519, -0.112514, -0.154924, -0.111569, 0.203334, -0.233198, -0.193983, 0.008228, -0.174225, -0.11426, 0.195229, -0.190036, -0.150823, 0.075678, -0.341565, 0.124484, 0.1348, 0.123, 0.135888, 0.130287, 0.119206, 0.137212, 0.114322, 0.130253, 0.114985, 0.074501, 0.08768, 0.083423, 0.150947, 0.139659, 0.117717, 0.066267, 0.087309, 0.036118, 0.075989, 0.081724, 0.080562, 0.06712, 0.040279, 0.050819]"
S1C2(C(=O)c3c(cccc3)C2=O)CC(C)=C(C)C1,"[-0.126026, -0.079769, 0.3915, -0.422914, -0.048017, -0.046915, -0.072494, -0.06941, -0.066733, -0.078536, 0.390111, -0.437361, -0.178578, 0.076702, -0.366625, 0.060851, -0.360855, -0.1643, 0.119594, 0.115808, 0.115271, 0.123479, 0.106699, 0.101667, 0.119708, 0.111087, 0.112958, 0.112483, 0.117248, 0.112285, 0.126531, 0.104548]"
O=C(OC)C[C@@H]1[C@@H]2[C@@](C)([C@@H](O)C1)CC[C@@H]1c3c(cc(O)cc3)CC[C@@H]21,"[-0.545867, 0.635168, -0.266453, -0.1262, -0.33001, 0.042627, -0.084382, 0.097931, -0.368683, 0.218764, -0.562654, -0.257836, -0.173337, -0.152657, -0.029479, -0.014062, 0.085181, -0.291053, 0.323626, -0.517692, -0.275791, -0.110435, -0.159279, -0.15639, -0.021743, 0.109079, 0.101562, 0.100161, 0.108416, 0.121351, 0.055657, 0.059334, 0.10251, 0.109284, 0.115603, 0.021317, 0.371111, 0.088762, 0.088386, 0.068666, 0.0762, 0.07397, 0.072531, 0.056565, 0.129197, 0.404147, 0.123664, 0.097928, 0.082945, 0.083679, 0.075853, 0.078447, 0.064379]"
CN(C)c1ccc(C=C2CCCN=C2c2cccnc2)cc1,"[-0.222259, -0.098189, -0.222315, 0.181402, -0.213357, -0.122359, 0.074113, -0.160025, 0.011346, -0.149606, -0.151646, 0.01567, -0.385168, 0.193375, -0.014734, -0.071148, -0.148249, 0.089964, -0.343843, 0.065562, -0.123434, -0.207891, 0.102157, 0.089019, 0.109552, 0.08858, 0.110569, 0.10101, 0.111434, 0.107505, 0.098493, 0.085404, 0.081205, 0.077043, 0.080359, 0.070451, 0.073339, 0.109665, 0.120539, 0.082784, 0.087791, 0.108416, 0.107477]"
Clc1c(Cl)ccc(C(=NO)Cn2ccc(=N)cc2)c1,"[-0.082044, 0.098099, 0.097555, -0.099432, -0.135767, -0.113023, 0.049517, 0.155596, -0.19822, -0.372997, -0.112917, -0.039875, 0.025654, -0.263464, 0.36531, -0.729193, -0.235495, 0.009008, -0.172165, 0.132378, 0.119573, 0.384742, 0.108253, 0.113393, 0.111932, 0.132773, 0.283837, 0.132173, 0.107496, 0.127303]"
O=C(OCCc1cccc2nccn12)Oc1ccccc1,"[-0.57872, 0.768164, -0.308005, 0.081675, -0.221126, 0.183576, -0.228402, -0.066378, -0.201477, 0.28875, -0.474012, 0.006139, -0.169497, 0.000918, -0.325185, 0.26354, -0.194835, -0.071582, -0.113889, -0.071644, -0.197919, 0.083471, 0.078645, 0.115203, 0.115442, 0.128881, 0.114831, 0.141477, 0.120365, 0.133927, 0.134208, 0.109888, 0.107893, 0.107408, 0.138273]"
S(=O)(=O)(n1ncc2c1ccc1nc(N)nc(N)c21)N(CC)CC,"[1.158227, -0.503758, -0.532702, -0.108973, -0.241212, -0.050447, -0.029803, 0.118575, -0.141539, -0.149878, 0.259457, -0.577294, 0.61079, -0.699974, -0.590817, 0.473451, -0.648742, -0.181819, -0.288433, 0.036599, -0.358142, 0.026821, -0.356087, 0.120733, 0.139259, 0.12546, 0.352598, 0.355468, 0.349946, 0.331954, 0.059049, 0.09275, 0.117307, 0.112397, 0.110067, 0.085084, 0.087118, 0.104208, 0.12134, 0.110962]"
O1[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1n1c2ncnc(N)c2c([C@H](OC)C)c1,"[-0.313741, 0.077138, 0.063855, -0.539236, 0.142463, -0.544103, 0.111025, -0.531156, 0.228974, -0.115018, 0.278156, -0.492668, 0.270549, -0.51827, 0.46664, -0.643401, -0.231102, -0.05854, 0.219679, -0.266422, -0.136112, -0.402058, -0.08196, 0.051638, 0.049489, 0.079986, 0.36283, 0.066658, 0.380855, 0.055815, 0.375158, 0.063725, 0.075479, 0.327721, 0.347706, 0.031812, 0.102805, 0.075083, 0.08079, 0.115195, 0.127383, 0.117997, 0.127183]"
COC(=O)SNNS(=O)(=O)c1ccc(C)cc1,"[-0.115705, -0.225514, 0.514247, -0.476216, -0.016217, -0.262789, -0.424854, 1.115941, -0.543716, -0.558441, -0.131053, -0.071029, -0.154939, 0.190226, -0.382985, -0.152281, -0.071308, 0.111159, 0.119189, 0.110931, 0.263992, 0.300919, 0.122911, 0.121134, 0.123047, 0.124124, 0.129301, 0.121623, 0.118302]"
Cc1cc2c(cc1C)N(Cc1ccccc1F)C(C1C=CC=NC1=O)N2,"[-0.360919, 0.088926, -0.26625, 0.153429, 0.08477, -0.249587, 0.07793, -0.361745, -0.212484, -0.04705, -0.039434, -0.109967, -0.122442, -0.072025, -0.232253, 0.24657, -0.156356, 0.256394, -0.198312, -0.012978, -0.187678, 0.226531, -0.45294, 0.576274, -0.487359, -0.45219, 0.110628, 0.115114, 0.110973, 0.126268, 0.107296, 0.110889, 0.117032, 0.11072, 0.074061, 0.082339, 0.105253, 0.108687, 0.106796, 0.136851, 0.033338, 0.139577, 0.108235, 0.131683, 0.095316, 0.280089]"
Cc1nc(N2CCCC2)ncc1C(=O)CCN(C)C,"[-0.410774, 0.382427, -0.506514, 0.475466, -0.138021, -0.008461, -0.137389, -0.140341, -0.007901, -0.469148, 0.16627, -0.258402, 0.462805, -0.491269, -0.280049, -0.010741, -0.12088, -0.233516, -0.230609, 0.13944, 0.121913, 0.138992, 0.06628, 0.069582, 0.076815, 0.084081, 0.084389, 0.078481, 0.064997, 0.072959, 0.073607, 0.101302, 0.109221, 0.057908, 0.067985, 0.103096, 0.076228, 0.099416, 0.094928, 0.099098, 0.076327]"
CC(=O)Oc1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O,"[-0.499983, 0.706386, -0.51837, -0.289022, 0.264077, -0.289842, 0.077608, 0.145166, -0.136657, -0.061869, -0.08812, -0.110205, 0.76126, -0.25372, -0.243991, -0.253548, -0.156332, 0.252906, -0.404103, -0.341418, 0.343117, -0.504679, 0.161677, 0.161545, 0.16998, 0.140015, 0.123926, 0.124777, 0.133395, 0.144246, 0.14919, 0.137633, 0.154955]"
CCCn1c(N)c(Br)c(=O)n(C)c1=O,"[-0.323118, -0.107235, -0.014826, -0.209756, 0.403853, -0.633626, -0.312201, -0.069505, 0.490635, -0.549214, -0.183195, -0.196314, 0.578344, -0.571244, 0.106663, 0.107755, 0.099277, 0.0711, 0.087659, 0.076478, 0.102412, 0.348736, 0.343239, 0.12638, 0.11173, 0.115973]"
O=C1[C@]2(C#C)O[C@]2(CO)[C@@]2(C)[C@@H]([C@]3(C)[C@H](C(C)(C)CCC3)CC2)C1,"[-0.445677, 0.46273, 0.106111, -0.039065, -0.298598, -0.285823, 0.138158, 0.051409, -0.517312, 0.100549, -0.378763, -0.065082, 0.138118, -0.373863, -0.06772, 0.195846, -0.389322, -0.37653, -0.177456, -0.118576, -0.180881, -0.150258, -0.176312, -0.289566, 0.250188, 0.08633, 0.06245, 0.351159, 0.111459, 0.117689, 0.113126, 0.058138, 0.111239, 0.105311, 0.105665, 0.050981, 0.102534, 0.106363, 0.103756, 0.105626, 0.107168, 0.100628, 0.070848, 0.070625, 0.065245, 0.07121, 0.076501, 0.073912, 0.072972, 0.080924, 0.086329, 0.078067, 0.119463, 0.121977]"
COCCCn1c(Br)nc2c(=O)n(C)c(=O)n(C)c12,"[-0.135422, -0.256667, 0.070965, -0.198304, -0.024652, -0.071548, 0.243856, -0.033718, -0.389768, -0.086974, 0.475297, -0.520055, -0.18567, -0.202806, 0.563495, -0.566729, -0.122816, -0.208589, 0.195491, 0.07746, 0.078933, 0.102234, 0.052185, 0.048773, 0.09433, 0.092464, 0.087932, 0.092705, 0.114538, 0.126645, 0.118267, 0.138257, 0.11426, 0.115629]"
Cc1cc(C)c(C(=O)NCCCC2Nc3ccccc3N2C)c(=O)[nH]1,"[-0.415822, 0.349154, -0.350513, 0.260594, -0.378384, -0.310948, 0.54623, -0.567426, -0.43172, 0.033719, -0.149474, -0.215587, 0.241689, -0.454879, 0.157482, -0.20876, -0.12466, -0.132505, -0.194224, 0.095521, -0.192625, -0.217464, 0.529763, -0.599052, -0.372254, 0.143138, 0.144054, 0.137959, 0.135737, 0.13924, 0.113461, 0.135469, 0.290799, 0.071025, 0.070015, 0.079489, 0.08085, 0.088033, 0.091185, 0.03891, 0.279108, 0.119844, 0.099192, 0.099173, 0.11472, 0.102479, 0.10957, 0.085296, 0.333401]"
CCNC(=O)C=C1NC(C)(C)Cc2c1ccc1ccccc21,"[-0.361233, 0.092823, -0.44637, 0.569951, -0.637205, -0.493869, 0.287869, -0.38738, 0.355089, -0.415401, -0.411705, -0.25123, 0.056616, -0.032076, -0.115025, -0.151879, 0.074624, -0.141498, -0.09737, -0.097246, -0.136667, 0.014697, 0.115547, 0.111352, 0.111239, 0.049742, 0.053327, 0.298339, 0.111428, 0.296237, 0.115165, 0.121511, 0.116189, 0.123369, 0.119525, 0.122739, 0.104526, 0.102224, 0.112471, 0.111869, 0.10816, 0.108013, 0.106879, 0.104637]"
O=S(=O)(NC1(c2nc(C3CC3)no2)CCCCC1)c1ccccc1,"[-0.567221, 1.170109, -0.579043, -0.603713, 0.221404, 0.327192, -0.453145, 0.333992, -0.077224, -0.20646, -0.210547, -0.308631, -0.084762, -0.197664, -0.120673, -0.127627, -0.122719, -0.199885, -0.1125, -0.075846, -0.087034, -0.055096, -0.083818, -0.073973, 0.327116, 0.109952, 0.104481, 0.11636, 0.116601, 0.113617, 0.098584, 0.093353, 0.073139, 0.081522, 0.07077, 0.070661, 0.070591, 0.079315, 0.088276, 0.104891, 0.122277, 0.111998, 0.105746, 0.11431, 0.121324]"
OCC(Cc1ccccn1)c1ccc2c(c1)OCO2,"[-0.547329, 0.097296, -0.047674, -0.232156, 0.272753, -0.198434, -0.036268, -0.166292, 0.096868, -0.392313, 0.066915, -0.166889, -0.192503, 0.144438, 0.164791, -0.264481, -0.259487, 0.227727, -0.259412, 0.357683, 0.067121, 0.043787, 0.063953, 0.097248, 0.098103, 0.124046, 0.11091, 0.117612, 0.082409, 0.110613, 0.134995, 0.138239, 0.074586, 0.071145]"
Cc1c(N)cc(S(=O)(=O)NCC(C)O)cc1Cl,"[-0.358377, -0.001921, 0.267412, -0.647114, -0.225967, -0.071522, 1.169021, -0.569577, -0.585817, -0.54408, -0.018863, 0.279028, -0.419873, -0.584901, -0.206897, 0.114507, -0.117147, 0.126468, 0.124271, 0.120874, 0.331642, 0.318282, 0.131655, 0.308226, 0.085656, 0.073156, 0.025371, 0.116393, 0.123364, 0.119806, 0.385609, 0.131314]"
Fc1c(F)cccc1C#Cc1ccc(N(C)C)cc1,"[-0.119882, 0.134414, 0.181931, -0.136181, -0.204181, -0.083078, -0.129214, 0.047546, -0.147289, -0.104423, 0.085348, -0.103497, -0.208373, 0.189186, -0.083027, -0.225579, -0.225427, -0.20994, -0.108437, 0.147053, 0.113914, 0.120068, 0.112275, 0.111369, 0.103663, 0.113143, 0.091636, 0.112686, 0.103926, 0.091962, 0.112293, 0.116115]"
Cc1cc(=O)c(C(=O)CC2(O)C(=O)Nc3ccccc32)c(O)o1,"[-0.425324, 0.371472, -0.390087, 0.481281, -0.498183, -0.396749, 0.529302, -0.439925, -0.358252, 0.240188, -0.554014, 0.486121, -0.505991, -0.426965, 0.203775, -0.211519, -0.076432, -0.138625, -0.093891, -0.080218, 0.52608, -0.462565, -0.248231, 0.147415, 0.150216, 0.146975, 0.170663, 0.120987, 0.140322, 0.369348, 0.342404, 0.125246, 0.103073, 0.103809, 0.112978, 0.435314]"
S=c1n2nc(C(=O)OCC)cc2c2c([nH]1)cccc2,"[-0.461452, 0.342822, 0.095686, -0.258482, 0.058201, 0.566683, -0.500843, -0.290882, 0.124759, -0.374569, -0.269799, 0.126123, -0.040035, 0.204863, -0.32332, -0.193979, -0.06236, -0.112885, -0.104455, 0.067021, 0.069759, 0.115209, 0.11858, 0.121559, 0.160798, 0.333665, 0.134515, 0.112416, 0.115657, 0.124744]"
COC(=O)c1ccccc1Nc1c(N2CCN(C)CC2)c(=O)c1=O,"[-0.124603, -0.248126, 0.571163, -0.530637, -0.200779, -0.072895, -0.150919, -0.037912, -0.220861, 0.254262, -0.335046, 0.031843, 0.001431, 0.007549, -0.056901, -0.05029, -0.180051, -0.235473, -0.058708, -0.0608, 0.289065, -0.388681, 0.240005, -0.447877, 0.110309, 0.103831, 0.101896, 0.11359, 0.108938, 0.110138, 0.11014, 0.297534, 0.085062, 0.108994, 0.077245, 0.064689, 0.106056, 0.100814, 0.076084, 0.066799, 0.096904, 0.083881, 0.082337]"
CC(C)C1c2ccccc2CCN1S(C)(=O)=O,"[-0.363429, 0.070832, -0.359972, 0.075241, 0.009597, -0.134162, -0.108233, -0.10017, -0.156076, 0.069541, -0.186073, -0.00148, -0.336822, 1.191414, -0.533095, -0.590301, -0.594727, 0.102322, 0.1009, 0.109257, 0.060007, 0.103716, 0.100763, 0.112097, 0.046837, 0.104052, 0.105652, 0.103467, 0.107756, 0.10607, 0.09662, 0.084172, 0.050318, 0.182153, 0.190411, 0.181345]"
CN1CCC(c2c(F)cc(C(=N)N)cc2F)CC1,"[-0.230265, -0.191778, -0.018477, -0.185354, 0.040845, -0.16693, 0.27507, -0.147996, -0.278019, 0.040173, 0.509194, -0.766391, -0.681554, -0.286716, 0.275087, -0.135215, -0.174656, -0.024064, 0.07414, 0.093963, 0.097209, 0.047648, 0.071731, 0.08152, 0.087461, 0.060713, 0.143479, 0.31049, 0.322262, 0.339955, 0.149195, 0.083051, 0.084942, 0.060777, 0.038508]"
O=C(O)Cc1csc(-c2ccc(N3CCC3)o2)n1,"[-0.564474, 0.717137, -0.565834, -0.328384, 0.24811, -0.294763, 0.058229, 0.115426, 0.114041, -0.161646, -0.333588, 0.326615, -0.199406, -0.010536, -0.173336, -0.013919, -0.209555, -0.408855, 0.422867, 0.146675, 0.145666, 0.167675, 0.148795, 0.153618, 0.077626, 0.074101, 0.091764, 0.09471, 0.083778, 0.077464]"
O=C(O)C1Cc2ncn(Cc3ccccc3)c2CN1,"[-0.534899, 0.653408, -0.563393, 0.020598, -0.210047, 0.123373, -0.453293, 0.08114, -0.040576, -0.062413, 0.07359, -0.144839, -0.088235, -0.106113, -0.091723, -0.153836, 0.001352, -0.01216, -0.426493, 0.431559, 0.067428, 0.100089, 0.109888, 0.111891, 0.100741, 0.098137, 0.096314, 0.107377, 0.106, 0.10537, 0.107873, 0.080651, 0.056827, 0.254411]"
CC12CCCCC1(O)NC(=O)C21C(=O)N=C(N)C1C#N,"[-0.379523, 0.060565, -0.174014, -0.11459, -0.118646, -0.220385, 0.435176, -0.60916, -0.496248, 0.532499, -0.54035, -0.163201, 0.553018, -0.470315, -0.563317, 0.506478, -0.581785, -0.138475, 0.300524, -0.427634, 0.117861, 0.123093, 0.121519, 0.079427, 0.080782, 0.068221, 0.075979, 0.072689, 0.076209, 0.094346, 0.107316, 0.367642, 0.337635, 0.370261, 0.369563, 0.146841]"
CCCSc1cc(N(C)C)ccc1S(N)(=O)=O,"[-0.325749, -0.067143, -0.135488, -0.140785, 0.102164, -0.233093, 0.204485, -0.067295, -0.224125, -0.223823, -0.199472, -0.058216, -0.186117, 1.233891, -0.799224, -0.601212, -0.597432, 0.098064, 0.101504, 0.095517, 0.067408, 0.061652, 0.107888, 0.107748, 0.111708, 0.115905, 0.107531, 0.098088, 0.116764, 0.103873, 0.094743, 0.116087, 0.1071, 0.35607, 0.350986]"
S(=O)(=O)(Cn1c(=O)n(C)c(=O)n(C)c1=O)CC(=O)N,"[1.122058, -0.578704, -0.557059, -0.197654, -0.264472, 0.593848, -0.529612, -0.213808, -0.202216, 0.600706, -0.525326, -0.218606, -0.201575, 0.604781, -0.516512, -0.466875, 0.675519, -0.577447, -0.703428, 0.168002, 0.160587, 0.133748, 0.123581, 0.12439, 0.12917, 0.123157, 0.130572, 0.182784, 0.184751, 0.35337, 0.34227]"
Clc1ccc2c(c1Cl)NCCc1c[nH]nc1-2,"[-0.116865, 0.105116, -0.197594, -0.08912, -0.051755, 0.160818, -0.02252, -0.097042, -0.371437, 0.036506, -0.172902, -0.045938, -0.103072, -0.093154, -0.319382, 0.089534, 0.13465, 0.10886, 0.272929, 0.072315, 0.077212, 0.090841, 0.094179, 0.131368, 0.306452]"
Cc1nn(-c2cncnc2)c(C)c1-c1ccccc1O,"[-0.380122, 0.229816, -0.38709, 0.075777, 0.074906, 0.076292, -0.348271, 0.232938, -0.352524, 0.056087, 0.145625, -0.387305, -0.154601, -0.011699, -0.124274, -0.144969, -0.069556, -0.258074, 0.279971, -0.482032, 0.129851, 0.125507, 0.127009, 0.107612, 0.086108, 0.10524, 0.131475, 0.130756, 0.13965, 0.110919, 0.105144, 0.105992, 0.126539, 0.397305]"
CNC(=O)Oc1cc(C)c(S(C)(=O)=O)c(C)c1,"[-0.157781, -0.416554, 0.710295, -0.617227, -0.313215, 0.305909, -0.276708, 0.206536, -0.385642, -0.265099, 1.157515, -0.531755, -0.603916, -0.602446, 0.208183, -0.383618, -0.264926, 0.110427, 0.092816, 0.105946, 0.329001, 0.145852, 0.118358, 0.121566, 0.140445, 0.188425, 0.175523, 0.176161, 0.120648, 0.141017, 0.119365, 0.144898]"
O=C(N1CCOCC1)C1n2c(C(C)(C)C)nnc2CC1,"[-0.523504, 0.438314, -0.164631, -0.070603, 0.039092, -0.295135, 0.047203, -0.069666, 0.012832, -0.121882, 0.21561, 0.208247, -0.378767, -0.37583, -0.378439, -0.310268, -0.343508, 0.275904, -0.191577, -0.149335, 0.075724, 0.079766, 0.055867, 0.088269, 0.06314, 0.062823, 0.077236, 0.111257, 0.076005, 0.118197, 0.102698, 0.117159, 0.116471, 0.098982, 0.120461, 0.113534, 0.115391, 0.110443, 0.115672, 0.117595, 0.099979, 0.099273]"
CCn1ncc(Cl)c1C(=O)N1CCC(O)(COC)C(C)(C)C1,"[-0.351824, -0.000758, 0.164122, -0.301954, -0.080951, 0.005247, -0.058044, -0.08072, 0.461773, -0.546059, -0.161016, -0.021904, -0.241606, 0.257191, -0.560994, -0.017291, -0.241882, -0.133323, 0.116987, -0.376036, -0.379833, -0.069296, 0.111147, 0.116711, 0.122666, 0.090223, 0.098006, 0.142078, 0.054297, 0.078506, 0.109525, 0.095296, 0.371553, 0.069988, 0.079174, 0.078303, 0.083901, 0.089164, 0.114089, 0.103037, 0.115531, 0.090098, 0.118824, 0.118196, 0.099774, 0.068085]"
CCn1c(=O)c2c(nc(Br)n2C(C)C)n(C)c1=O,"[-0.352079, 0.04811, -0.250789, 0.475536, -0.527186, -0.163604, 0.276535, -0.488179, 0.283357, -0.021285, -0.054781, 0.220423, -0.39185, -0.391566, -0.142263, -0.193387, 0.577893, -0.565074, 0.111763, 0.111065, 0.118, 0.082773, 0.08464, 0.074245, 0.121787, 0.105519, 0.128693, 0.104878, 0.121965, 0.129033, 0.114451, 0.127983, 0.123393]"
COC(=O)c1c(-c2ccccc2)noc1C(OC)OC,"[-0.127649, -0.226657, 0.606677, -0.530888, -0.262924, 0.175572, 0.039962, -0.109766, -0.095915, -0.095623, -0.095848, -0.121742, -0.249733, -0.035384, 0.173986, 0.269089, -0.28329, -0.126914, -0.283662, -0.129179, 0.107172, 0.11064, 0.106352, 0.112986, 0.106669, 0.105586, 0.107015, 0.112438, 0.06112, 0.090913, 0.091123, 0.109606, 0.093924, 0.088593, 0.105751]"
CCC(CC)(CC)NC(=O)c1cc(C)c2c(=O)[nH]c(=O)[nH]c2n1,"[-0.320205, -0.151845, 0.272607, -0.14631, -0.318584, -0.152619, -0.320047, -0.461073, 0.488433, -0.536679, 0.172181, -0.241204, 0.250175, -0.386289, -0.255716, 0.572527, -0.518074, -0.494102, 0.705802, -0.595088, -0.458146, 0.400874, -0.42709, 0.098343, 0.096823, 0.104269, 0.08001, 0.083579, 0.079839, 0.08041, 0.104536, 0.105, 0.100499, 0.085879, 0.073541, 0.103196, 0.106223, 0.095975, 0.275184, 0.133951, 0.139179, 0.139461, 0.126722, 0.351123, 0.35673]"
O=C(O)C(OCCC1CCCCN1)c1ccccc1,"[-0.537418, 0.652186, -0.549013, 0.012036, -0.288031, 0.074579, -0.227586, 0.16676, -0.178411, -0.105216, -0.139901, 0.022735, -0.477151, 0.038599, -0.14485, -0.094212, -0.096071, -0.094317, -0.123296, 0.423449, 0.079248, 0.047182, 0.053292, 0.092749, 0.087349, 0.02079, 0.076268, 0.079767, 0.063055, 0.064177, 0.06455, 0.065056, 0.058459, 0.026056, 0.247082, 0.110798, 0.105137, 0.101873, 0.107348, 0.114894]"
CC(CCN)N1C(CC(F)(F)F)=NC2CCCN=C12,"[-0.392714, 0.19126, -0.229504, 0.071285, -0.696264, -0.230897, 0.374839, -0.422136, 0.816607, -0.252794, -0.264152, -0.252693, -0.482344, 0.078195, -0.145218, -0.145795, 0.02056, -0.439537, 0.300792, 0.121007, 0.112649, 0.12324, 0.041665, 0.085973, 0.082865, 0.051379, 0.066024, 0.286481, 0.268708, 0.164698, 0.169146, 0.088111, 0.084572, 0.081764, 0.075459, 0.073375, 0.057509, 0.065887]"
CC(CN)c1nc2cccc(C(=O)O)c2n1C(C)(C)C,"[-0.347297, -0.028599, 0.052622, -0.6844, 0.304224, -0.484014, 0.146497, -0.147885, -0.112796, -0.118422, -0.133293, 0.658061, -0.559774, -0.546989, 0.083593, -0.165826, 0.372772, -0.42283, -0.410829, -0.421068, 0.11328, 0.107832, 0.112196, 0.064972, 0.044596, 0.06665, 0.285399, 0.277514, 0.126998, 0.110093, 0.116445, 0.427014, 0.129173, 0.12815, 0.118827, 0.118289, 0.124758, 0.13156, 0.119348, 0.126655, 0.116504]"
CC1CC(NC2CCc3n[nH]cc3C2)c2ccsc2S1,"[-0.374622, 0.111068, -0.224831, 0.144006, -0.467522, 0.157946, -0.188024, -0.165222, 0.140044, -0.357454, -0.106221, -0.101971, -0.05874, -0.192941, -0.023896, -0.147201, -0.206896, 0.053002, -0.071644, -0.11513, 0.119051, 0.115689, 0.116526, 0.083449, 0.089585, 0.093882, 0.052375, 0.248188, 0.051946, 0.079258, 0.083216, 0.087356, 0.093412, 0.303556, 0.129586, 0.088907, 0.08887, 0.120596, 0.150804]"
Brc1cc2c(o1)OCCN2c1cnco1,"[-0.066317, 0.177725, -0.298798, -0.017284, 0.281753, -0.19584, -0.246413, 0.045213, -0.064648, -0.157818, 0.285486, -0.184352, -0.36793, 0.18911, -0.204973, 0.168414, 0.106666, 0.08326, 0.110195, 0.091019, 0.147205, 0.118326]"
O=c1c2c(oc(O)c1)c1c(cc2)OC2(C(O)C1O)CCCCCC2,"[-0.525557, 0.470981, -0.175111, 0.231466, -0.20694, 0.52296, -0.494482, -0.509167, -0.218504, 0.275629, -0.22471, -0.044924, -0.270688, 0.24605, 0.102313, -0.523715, 0.179626, -0.56947, -0.208274, -0.10745, -0.125326, -0.125432, -0.11297, -0.200737, 0.430316, 0.182214, 0.140224, 0.115382, 0.061045, 0.378827, 0.048858, 0.367309, 0.091561, 0.085713, 0.073086, 0.069074, 0.060742, 0.067886, 0.064552, 0.060527, 0.065511, 0.076936, 0.089409, 0.085258]"
Nc1c(Br)cc(Br)c(O)c1Br,"[-0.62762, 0.254824, -0.024621, -0.097892, -0.153367, -0.02246, -0.096765, 0.256527, -0.454678, -0.15551, -0.051913, 0.323511, 0.322581, 0.140094, 0.387288]"
CC1NC2(CCN(C(=O)c3ccco3)CC2)N(Cc2ccco2)C1=O,"[-0.370064, 0.094907, -0.515164, 0.345069, -0.248619, -0.00652, -0.165144, 0.428727, -0.56259, 0.074375, -0.185332, -0.199008, 0.037591, -0.136013, -0.010956, -0.250858, -0.263791, -0.068377, 0.188334, -0.241977, -0.198663, 0.017978, -0.162333, 0.472857, -0.538923, 0.116438, 0.116855, 0.112968, 0.080272, 0.266379, 0.111342, 0.103977, 0.069944, 0.081591, 0.158959, 0.148334, 0.124158, 0.095615, 0.059136, 0.095979, 0.105426, 0.105906, 0.102796, 0.151098, 0.142261, 0.115061]"
O=C(Nn1c(=O)[nH]c2ccccc2c1=O)c1ccco1,"[-0.504688, 0.481818, -0.330002, -0.12705, 0.626048, -0.556467, -0.438055, 0.253319, -0.202581, -0.041466, -0.131372, -0.05513, -0.159975, 0.483389, -0.494808, 0.056598, -0.154274, -0.196158, 0.064745, -0.136279, 0.311036, 0.348785, 0.127756, 0.113499, 0.114594, 0.117111, 0.157373, 0.150561, 0.121672]"
COC(=O)c1cc(N)c2c(Cl)cc(Cl)cc2n1,"[-0.125392, -0.232433, 0.545794, -0.522698, 0.131487, -0.300298, 0.342141, -0.619714, -0.144127, 0.154357, -0.088334, -0.238716, 0.186372, -0.112728, -0.233437, 0.251115, -0.410251, 0.112931, 0.105603, 0.105189, 0.14071, 0.314426, 0.341925, 0.147953, 0.148123]"
C=CCN1CC[C@@]2(C)c3cc(OC(=O)NC)ccc3N(C)[C@@H]12,"[-0.346563, -0.055955, -0.040282, -0.242029, -0.012719, -0.18329, 0.125441, -0.381552, -0.020705, -0.235121, 0.229697, -0.315485, 0.714942, -0.631816, -0.420713, -0.153904, -0.190991, -0.188818, 0.126763, -0.176101, -0.211599, 0.137838, 0.132199, 0.137603, 0.091798, 0.07188, 0.080288, 0.05574, 0.051848, 0.088348, 0.08455, 0.109625, 0.114066, 0.114114, 0.134594, 0.318751, 0.090908, 0.108209, 0.097926, 0.133047, 0.115951, 0.107491, 0.105532, 0.083119, 0.045373]"
Clc1cc2c(cc1)C(=O)N(C)C(=O)C2CC(=O)NC(=O)OCC,"[-0.088398, 0.176029, -0.209628, 0.083906, -0.116858, -0.046757, -0.158032, 0.486215, -0.498167, -0.170401, -0.210463, 0.505154, -0.501439, -0.121656, -0.290631, 0.61243, -0.493956, -0.533785, 0.740999, -0.545883, -0.327365, 0.125071, -0.364707, 0.138405, 0.12153, 0.134544, 0.121661, 0.11821, 0.12353, 0.125771, 0.142999, 0.125205, 0.325099, 0.070619, 0.057106, 0.104402, 0.117277, 0.121966]"
ClCCN([P@@]1(=O)OC[C@H]2N1C2)CCCl,"[-0.190567, -0.052554, 0.000388, -0.397109, 1.258746, -0.745921, -0.45148, 0.068587, 0.038353, -0.454357, -0.108383, -0.013714, -0.050949, -0.205818, 0.106285, 0.111831, 0.087628, 0.099618, 0.083198, 0.077244, 0.094621, 0.119312, 0.123591, 0.101018, 0.079328, 0.104758, 0.116347]"
CC(O)CNc1nccc(C2(c3ccccc3Cl)CCNCC2)n1,"[-0.410236, 0.274017, -0.569768, -0.055635, -0.403937, 0.53524, -0.494577, 0.178041, -0.310131, 0.266255, 0.066219, 0.009053, -0.126502, -0.095987, -0.081295, -0.161463, 0.109, -0.099078, -0.200784, 0.02301, -0.448831, 0.026001, -0.210133, -0.487712, 0.108338, 0.11509, 0.112113, 0.037563, 0.340755, 0.081315, 0.082938, 0.314795, 0.086828, 0.130071, 0.10857, 0.103836, 0.107282, 0.125063, 0.088646, 0.085169, 0.065882, 0.064884, 0.225638, 0.05191, 0.066959, 0.079927, 0.085661]"
CC1(C)CC2C(CN)OC(n3cnc4c(N)ncnc34)C2C1,"[-0.384625, 0.241489, -0.388906, -0.211603, -0.06035, 0.162078, 0.017044, -0.686128, -0.344449, 0.28325, -0.137376, 0.141212, -0.417094, -0.05743, 0.440988, -0.63415, -0.518737, 0.264634, -0.470471, 0.265075, -0.071423, -0.203435, 0.102517, 0.106811, 0.105415, 0.104723, 0.105582, 0.107625, 0.082552, 0.08106, 0.073381, 0.0356, 0.041097, 0.081629, 0.284104, 0.277936, 0.05545, 0.115642, 0.34841, 0.345594, 0.075847, 0.080505, 0.075042, 0.083884]"
Clc1c2c(c(-c3nn(C(=S)NC)c(N)n3)cc1)cccc2,"[-0.1204, 0.114739, 0.013338, 0.058391, -0.02906, 0.336855, -0.399483, -0.032914, 0.360775, -0.510615, -0.265071, -0.168612, 0.535636, -0.6491, -0.571454, -0.091944, -0.162075, -0.128883, -0.086343, -0.086339, -0.132014, 0.30478, 0.105033, 0.105219, 0.121344, 0.364325, 0.331505, 0.117624, 0.133963, 0.109201, 0.108995, 0.111495, 0.10109]"
CC(C)(C)OC(=O)N1CCCCC1CSc1ncccc1C#N,"[-0.436381, 0.455492, -0.425305, -0.437127, -0.355759, 0.672226, -0.590796, -0.265023, -0.014463, -0.151437, -0.113983, -0.181083, 0.136413, -0.200057, -0.06171, 0.183014, -0.332791, 0.125281, -0.163681, -0.035866, -0.038967, 0.27923, -0.429788, 0.124446, 0.128269, 0.122229, 0.122108, 0.121388, 0.121598, 0.123408, 0.119985, 0.12813, 0.083491, 0.068153, 0.076768, 0.072463, 0.076083, 0.072678, 0.092455, 0.080353, 0.06568, 0.107325, 0.114412, 0.100372, 0.129547, 0.131222]"
CCOC1c2cc3cc(OC)ccc3nc2Sc2nccn21,"[-0.357099, 0.118792, -0.311614, 0.251471, -0.056408, -0.108339, 0.05284, -0.271154, 0.26451, -0.211081, -0.136988, -0.201215, -0.131421, 0.192734, -0.378038, 0.18138, -0.025043, 0.230432, -0.427892, -0.03231, -0.127992, -0.096585, 0.110482, 0.11433, 0.119143, 0.04968, 0.04584, 0.061657, 0.128246, 0.135893, 0.099487, 0.112627, 0.098525, 0.126289, 0.126475, 0.1211, 0.131248]"
Ic1ncc2n1CCNC2,"[-0.04581, 0.177163, -0.411948, -0.10475, 0.088132, -0.047644, -0.040235, -0.006587, -0.426993, -0.024301, 0.127093, 0.085335, 0.086673, 0.051318, 0.089431, 0.256273, 0.088875, 0.057977]"
CC1CCCCN1c1nccc(Br)n1,"[-0.386886, 0.173781, -0.181176, -0.113646, -0.142974, -0.013966, -0.164969, 0.481854, -0.455551, 0.180107, -0.304775, 0.320159, -0.133881, -0.477158, 0.111759, 0.112601, 0.112532, 0.04567, 0.088572, 0.076175, 0.068563, 0.066103, 0.083236, 0.073815, 0.063751, 0.0789, 0.093136, 0.144268]"
CC(C)(C)OC(=O)c1c(Cl)ccc(C(=O)O)c1N,"[-0.437013, 0.452574, -0.438624, -0.419998, -0.336895, 0.618376, -0.517362, -0.256577, 0.17723, -0.09808, -0.213914, -0.058756, -0.226519, 0.657929, -0.534428, -0.544179, 0.329403, -0.618223, 0.123351, 0.129227, 0.126035, 0.129166, 0.122548, 0.129231, 0.122711, 0.123334, 0.123289, 0.135231, 0.120505, 0.416386, 0.329051, 0.33499]"
O=C1CN(C(=O)c2sccc2Br)c2ncccc2N1,"[-0.557391, 0.576149, -0.154478, -0.174317, 0.515348, -0.477761, -0.184275, 0.146477, -0.163803, -0.15272, 0.073313, -0.067913, 0.24766, -0.339952, 0.067672, -0.148969, -0.15264, 0.116903, -0.387997, 0.10869, 0.120929, 0.163362, 0.14606, 0.09136, 0.122194, 0.134649, 0.331452]"
O=C(O)C1CCCN1S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,"[-0.540463, 0.643669, -0.550575, 0.017575, -0.160369, -0.140251, -0.009356, -0.323468, 1.11007, -0.558196, -0.56256, -0.11117, -0.069698, -0.177698, 0.165278, -0.369271, 0.443258, -0.489549, 0.442351, -0.497823, -0.367695, 0.152819, -0.17168, 0.421151, 0.097755, 0.090197, 0.090862, 0.080604, 0.089122, 0.093507, 0.066182, 0.121749, 0.138332, 0.344447, 0.346305, 0.14459]"
CCOC(=O)c1oc2ncccc2c1NC(=O)c1cccc(C)c1,"[-0.368047, 0.125352, -0.263889, 0.53799, -0.540568, -0.062816, -0.177368, 0.362172, -0.39966, 0.121957, -0.176709, -0.037656, -0.112472, 0.175044, -0.378757, 0.543252, -0.502293, -0.044849, -0.132944, -0.081848, -0.154182, 0.167172, -0.377637, -0.173863, 0.118787, 0.119735, 0.116496, 0.065998, 0.06891, 0.089942, 0.122159, 0.135396, 0.293087, 0.115451, 0.109237, 0.111865, 0.123942, 0.119652, 0.121289, 0.12067]"
CS(=O)(=O)c1c(Br)ccc(N)c1F,"[-0.522156, 1.172798, -0.596277, -0.595212, -0.26225, 0.095511, -0.101581, -0.139297, -0.161645, 0.186345, -0.638216, 0.200531, -0.117665, 0.172763, 0.195707, 0.182065, 0.130061, 0.137867, 0.337336, 0.323315]"
CN(C(=O)c1nc[nH]n1)C1OC(CO)C(O)C(O)C1O,"[-0.23158, -0.189939, 0.473177, -0.523724, 0.201007, -0.437294, 0.161208, -0.11881, -0.30364, 0.240275, -0.333082, 0.09045, 0.072319, -0.531422, 0.113989, -0.571587, 0.135642, -0.548439, 0.133819, -0.562991, 0.112059, 0.115326, 0.10176, 0.126255, 0.321562, 0.076478, 0.043666, 0.0712, 0.076415, 0.388392, 0.046228, 0.375215, 0.047972, 0.378894, 0.066194, 0.38301]"
CN(C)c1nc(F)c(F)c(S(=O)(=O)c2ccccc2)c1F,"[-0.216549, -0.051561, -0.225063, 0.224902, -0.430288, 0.323192, -0.139922, 0.110189, -0.110852, -0.254195, 1.07815, -0.562714, -0.566981, -0.108152, -0.071435, -0.085699, -0.057388, -0.087839, -0.074677, 0.168685, -0.105904, 0.109262, 0.112232, 0.099233, 0.104947, 0.116978, 0.102194, 0.125436, 0.117417, 0.113424, 0.118526, 0.124454]"
CC1=N[C@H](c2ccc3c(c2)CCO3)C(=N)N1C(C)C,"[-0.420022, 0.41757, -0.51314, 0.030204, 0.039591, -0.1206, -0.220934, 0.210869, -0.000134, -0.191228, -0.187699, 0.072682, -0.267545, 0.388346, -0.718175, -0.236205, 0.234964, -0.392916, -0.395617, 0.145953, 0.137553, 0.148179, 0.098071, 0.106228, 0.129985, 0.114526, 0.098193, 0.098282, 0.068352, 0.068903, 0.3077, 0.056223, 0.115443, 0.107942, 0.119089, 0.116729, 0.122758, 0.109881]"
CC(C)(C)OC(=O)N1Cc2ccccc2C12COC(C(=O)O)C2,"[-0.439945, 0.45341, -0.435779, -0.420107, -0.359675, 0.672914, -0.572776, -0.28707, -0.044627, 0.053529, -0.145459, -0.105289, -0.096753, -0.12762, -0.023351, 0.211679, -0.007971, -0.281199, 0.057865, 0.60577, -0.504434, -0.547886, -0.261369, 0.121825, 0.125789, 0.123323, 0.126132, 0.125689, 0.122029, 0.120923, 0.119595, 0.120833, 0.086221, 0.088669, 0.11489, 0.105986, 0.107641, 0.109863, 0.089335, 0.066089, 0.0855, 0.417679, 0.121988, 0.106144]"
N#Cc1c(NC(C#C)(C)C)c2c(nc1)cnc(NCc1cnccc1)c2,"[-0.435949, 0.285127, -0.099444, 0.213487, -0.438168, 0.380957, -0.051066, -0.341546, -0.407979, -0.415166, 0.005306, 0.134089, -0.359171, 0.087643, 0.067988, -0.371996, 0.373192, -0.39476, -0.012778, 0.025686, 0.037076, -0.342059, 0.088381, -0.143779, -0.089193, -0.285523, 0.278885, 0.248088, 0.127538, 0.12369, 0.138515, 0.129833, 0.128553, 0.123132, 0.100296, 0.101241, 0.294746, 0.083057, 0.070458, 0.091981, 0.085909, 0.120706, 0.119556, 0.12346]"
Cc1ccc(S(=O)(=O)NN=C2C(C)(C)CC2(C)C)cc1,"[-0.384778, 0.190248, -0.153484, -0.058152, -0.120129, 1.151345, -0.599159, -0.586736, -0.432326, -0.265607, 0.180702, 0.18625, -0.374193, -0.377881, -0.271787, 0.183624, -0.374451, -0.38027, -0.057414, -0.154082, 0.128864, 0.125778, 0.12271, 0.121592, 0.11715, 0.31148, 0.112523, 0.114763, 0.110177, 0.10467, 0.114445, 0.107478, 0.100085, 0.101462, 0.113259, 0.10142, 0.113563, 0.109831, 0.113498, 0.114325, 0.120115, 0.119093]"
CC(C)(C)OC(=O)N1CCCC(OCc2nccnc2Cl)C1,"[-0.44061, 0.45064, -0.421654, -0.43647, -0.359125, 0.666783, -0.590943, -0.226501, -0.021478, -0.140339, -0.20579, 0.175138, -0.30465, 0.001179, 0.145079, -0.298927, 0.038017, 0.066091, -0.319661, 0.213428, -0.083604, -0.0789, 0.121197, 0.12771, 0.126488, 0.120212, 0.120077, 0.120967, 0.126018, 0.12295, 0.120336, 0.062685, 0.084404, 0.077272, 0.083578, 0.084767, 0.081664, 0.046871, 0.075106, 0.081644, 0.106714, 0.105611, 0.08124, 0.094785]"
CC[C@@H]1C(=NOC)C[C@@H](c2ccccc2)N(C)[C@H]1c1ccccc1,"[-0.324062, -0.095803, -0.095279, 0.204764, -0.230939, -0.131986, -0.155319, -0.26276, 0.086269, 0.057472, -0.1347, -0.098583, -0.109256, -0.096348, -0.147681, -0.210674, -0.226963, 0.04636, 0.065873, -0.127571, -0.101055, -0.105898, -0.093392, -0.145112, 0.092445, 0.100555, 0.096177, 0.064849, 0.066353, 0.075658, 0.107151, 0.095079, 0.092197, 0.109287, 0.103557, 0.062064, 0.103533, 0.103584, 0.101872, 0.099828, 0.107142, 0.100066, 0.076867, 0.101887, 0.058437, 0.100203, 0.10355, 0.099805, 0.101649, 0.108844]"
COC1OC(COC(C)=O)C(OC(C)=O)C1C(F)(F)F,"[-0.124485, -0.290992, 0.344784, -0.335166, 0.122356, 0.00628, -0.296447, 0.690438, -0.496529, -0.563612, 0.149221, -0.319135, 0.694646, -0.497995, -0.53814, -0.335041, 0.770143, -0.249758, -0.246404, -0.245203, 0.104397, 0.089674, 0.087533, 0.038572, 0.070085, 0.095972, 0.087578, 0.157492, 0.161088, 0.14925, 0.074414, 0.15844, 0.158675, 0.167842, 0.160027]"
CC(C)(C)n1c(N)nc2cc(C(F)(F)F)ccc12,"[-0.411771, 0.376087, -0.41758, -0.419859, -0.209848, 0.516222, -0.674786, -0.575653, 0.169618, -0.161368, -0.151244, 0.764569, -0.251255, -0.262096, -0.262524, -0.113635, -0.173784, 0.103312, 0.119628, 0.12271, 0.13319, 0.123385, 0.125874, 0.11998, 0.127687, 0.126534, 0.120767, 0.344544, 0.32559, 0.134516, 0.11566, 0.115532]"
Cc1ccc(C)c(N(C(C)C(=O)N(C)C)S(C)(=O)=O)c1,"[-0.371688, 0.159054, -0.158207, -0.147568, 0.089973, -0.370773, 0.119725, -0.376958, 0.075853, -0.38017, 0.450222, -0.529541, -0.107412, -0.218093, -0.22843, 1.224057, -0.523044, -0.587867, -0.594702, -0.217181, 0.117979, 0.118768, 0.116551, 0.108987, 0.106917, 0.1189, 0.101478, 0.125161, 0.081298, 0.122039, 0.127341, 0.116566, 0.104508, 0.11613, 0.09904, 0.110773, 0.095268, 0.114968, 0.195482, 0.18489, 0.188185, 0.12152]"
C=CCCC(=O)CC(O)(C(F)(F)F)C(F)(F)F,"[-0.356119, -0.025554, -0.112616, -0.263771, 0.531762, -0.445741, -0.350425, 0.009193, -0.519176, 0.696303, -0.237637, -0.227488, -0.21716, 0.723819, -0.224848, -0.22475, -0.239493, 0.136308, 0.131939, 0.088874, 0.087827, 0.086508, 0.127336, 0.128132, 0.141041, 0.163049, 0.392687]"
[O-][N+](=O)N=C(N(C(=O)C)C[C@@H]1COCC1)N(C(=O)C)CC,"[-0.408972, 0.737307, -0.432914, -0.471409, 0.488387, -0.200195, 0.636771, -0.479584, -0.494006, -0.059649, -0.0183, 0.030129, -0.307663, 0.070854, -0.18753, -0.30702, 0.608099, -0.538818, -0.480725, 0.046372, -0.364537, 0.157862, 0.168186, 0.162714, 0.076163, 0.101212, 0.070858, 0.04712, 0.067081, 0.040534, 0.061614, 0.089731, 0.084656, 0.161357, 0.152647, 0.16491, 0.079533, 0.093686, 0.111221, 0.124983, 0.117337]"
CCCc1sc(N)nc1-c1cccc(P(=O)(O)O)c1,"[-0.3304, -0.066077, -0.144977, -0.056893, -0.062079, 0.391949, -0.649933, -0.53301, 0.114634, 0.070958, -0.106079, -0.08089, -0.070265, -0.239886, 1.342199, -0.815525, -0.685814, -0.684194, -0.096896, 0.103305, 0.090734, 0.100673, 0.066886, 0.058872, 0.087882, 0.093962, 0.356198, 0.362908, 0.118157, 0.117007, 0.11939, 0.459191, 0.446929, 0.12108]"
c1csc(C(c2nnn[nH]2)N2CCNCC2)c1,"[-0.115705, -0.183446, 0.055968, -0.028794, 0.014173, 0.289901, -0.31831, -0.119659, -0.1122, -0.174106, -0.216512, -0.072065, -0.004053, -0.459835, -0.006781, -0.066134, -0.150899, 0.133697, 0.159169, 0.080771, 0.350636, 0.060394, 0.073253, 0.078235, 0.068453, 0.249475, 0.078011, 0.069619, 0.073947, 0.056317, 0.136479]"
CC(C(N)Cc1ccccc1Br)N(C)C,"[-0.389005, 0.096853, 0.155171, -0.714702, -0.215587, 0.078091, -0.135942, -0.093142, -0.090225, -0.139123, 0.058696, -0.120908, -0.159129, -0.222803, -0.230585, 0.104555, 0.108099, 0.105674, 0.045577, 0.034025, 0.279003, 0.274235, 0.095212, 0.088858, 0.111632, 0.10468, 0.109608, 0.120334, 0.077611, 0.094994, 0.103447, 0.071582, 0.097958, 0.095256]"
Cc1cc(C)nc(NC2=NCC(=O)N2c2ccc(F)c(Cl)c2)n1,"[-0.408354, 0.39197, -0.359575, 0.389735, -0.40851, -0.498251, 0.55139, -0.481743, 0.488041, -0.459403, -0.130791, 0.532543, -0.504573, -0.259526, 0.201248, -0.142388, -0.188672, 0.230534, -0.143107, 0.044837, -0.09115, -0.207921, -0.523492, 0.132025, 0.134523, 0.135416, 0.138926, 0.135105, 0.133827, 0.134899, 0.333262, 0.14112, 0.142464, 0.119339, 0.147776, 0.148478]"
O=C1OC(C)(C)C(C)=c2c1cc1c(c2)C(=O)OC(C)(C)C=1C,"[-0.540918, 0.577015, -0.314793, 0.347564, -0.417984, -0.426747, 0.043734, -0.364892, -0.007485, -0.099902, -0.087533, -0.00713, -0.101874, -0.08184, 0.583674, -0.543333, -0.316751, 0.344622, -0.427937, -0.416258, 0.044435, -0.364409, 0.128526, 0.124833, 0.134934, 0.127428, 0.131247, 0.135213, 0.130287, 0.124602, 0.134554, 0.120289, 0.11506, 0.127608, 0.131249, 0.136701, 0.13481, 0.128487, 0.124802, 0.129725, 0.124146, 0.134237]"
O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,"[-0.538206, 0.523014, -0.465681, 0.188602, -0.215043, 0.013526, -0.448608, 0.032597, -0.208916, 0.000676, -0.175671, -0.166929, 0.065747, -0.101117, -0.282179, 0.578779, -0.458875, -0.121564, -0.289435, 1.367514, -0.564168, -0.536108, -0.586739, 0.297095, 0.05869, 0.079719, 0.085035, 0.067706, 0.057916, 0.236553, 0.043483, 0.048078, 0.090701, 0.093695, 0.091627, 0.088451, 0.091881, 0.093514, 0.090701, 0.092248, 0.097365, 0.113401, 0.470928]"
O=C(O)C1(c2ccc3c(c2)OCO3)CC2(CCCC2)C1,"[-0.55415, 0.644686, -0.557381, -0.026406, 0.046168, -0.177962, -0.192203, 0.15248, 0.164256, -0.247896, -0.258675, 0.221442, -0.260764, -0.233572, 0.18708, -0.171159, -0.11855, -0.120994, -0.173222, -0.239225, 0.412001, 0.116739, 0.142457, 0.147552, 0.083801, 0.085132, 0.093163, 0.092392, 0.07322, 0.071562, 0.062301, 0.063212, 0.064554, 0.064039, 0.072033, 0.073129, 0.096393, 0.102366]"
NC(c1cccs1)c1c(C2CC2)oc2c1CCC2,"[-0.698364, 0.192227, -0.029169, -0.182145, -0.118894, -0.202928, 0.051203, -0.146459, 0.143878, -0.067353, -0.21547, -0.220997, -0.188416, 0.160356, -0.088342, -0.135044, -0.101551, -0.188211, 0.275622, 0.289878, 0.063514, 0.126162, 0.121307, 0.147863, 0.09438, 0.111377, 0.114145, 0.109093, 0.113002, 0.071494, 0.077437, 0.07336, 0.074249, 0.086287, 0.08651]"
N=C(N)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,"[-0.823444, 0.602874, -0.742677, -0.255557, -0.026267, -0.032234, -0.300004, 1.075956, -0.563082, -0.56283, -0.117218, -0.062111, -0.152633, 0.175367, -0.124159, -0.148719, -0.05333, -0.039972, -0.038818, 0.320393, 0.343898, 0.327229, 0.076051, 0.082724, 0.098122, 0.062968, 0.128355, 0.141772, 0.139064, 0.124414, 0.098799, 0.085518, 0.061915, 0.097635]"
O=C1NC(CO)C(=O)N2CCN(C(=O)c3cccc(F)c3F)CC12,"[-0.563732, 0.519773, -0.413363, 0.025621, 0.069129, -0.544304, 0.457836, -0.562599, -0.185459, -0.028644, -0.052367, -0.158365, 0.486255, -0.541561, -0.127327, -0.111987, -0.07738, -0.204693, 0.187041, -0.133403, 0.152846, -0.120046, -0.05582, 0.003916, 0.32447, 0.104161, 0.065918, 0.060072, 0.380769, 0.101749, 0.086887, 0.097034, 0.082453, 0.121908, 0.118048, 0.150068, 0.105621, 0.090908, 0.088569]"
S=C1N=C(N)C(Cc2cc(OC)c(OC)c(OC)c2)C(=O)N1,"[-0.484011, 0.454958, -0.534866, 0.506803, -0.600093, -0.207817, -0.162661, 0.121387, -0.295412, 0.186761, -0.189373, -0.132165, 0.010657, -0.205744, -0.138739, 0.177217, -0.224623, -0.129935, -0.297342, 0.58259, -0.531981, -0.42694, 0.32868, 0.354913, 0.134505, 0.106715, 0.110552, 0.134356, 0.102759, 0.094582, 0.099342, 0.108238, 0.08962, 0.096228, 0.092475, 0.091974, 0.105634, 0.14071, 0.330047]"
CC1C(=O)N(C(C)(C)C(=O)O)c2cc(N)ccc2S1=O,"[-0.326586, -0.154847, 0.506173, -0.497575, -0.246865, 0.207987, -0.399602, -0.402661, 0.616687, -0.558017, -0.531563, 0.199397, -0.307877, 0.336663, -0.657534, -0.247552, -0.055742, -0.18486, 0.521871, -0.58475, 0.131305, 0.116589, 0.130167, 0.135888, 0.129621, 0.120982, 0.130494, 0.138358, 0.124497, 0.138737, 0.429955, 0.128416, 0.331757, 0.334142, 0.126808, 0.119537]"
O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(Br)cc1,"[-0.432929, 0.43332, -0.20212, 0.080294, 0.013758, -0.24776, 0.039087, -0.244761, 0.035543, -0.24448, 0.045076, 0.014894, 0.011438, -0.059177, -0.075395, -0.139119, 0.140324, -0.088856, -0.128915, -0.050688, 0.137677, 0.138365, 0.118037, 0.115079, 0.105124, 0.104716, 0.098577, 0.105942, 0.094814, 0.100612, 0.116501, 0.11262, 0.115178, 0.11842, 0.117074, 0.141361, 0.138053, 0.122315]"
NCC(O)c1nnc(-c2ccccc2)n1-c1ccccc1,"[-0.669151, -0.005355, 0.14015, -0.544541, 0.186262, -0.297045, -0.305526, 0.22561, 0.01596, -0.116207, -0.092265, -0.088949, -0.093241, -0.117637, -0.115658, 0.167389, -0.16278, -0.078387, -0.102736, -0.075703, -0.160472, 0.279982, 0.275751, 0.080918, 0.073214, 0.069327, 0.382254, 0.108285, 0.109588, 0.103292, 0.109029, 0.116684, 0.127837, 0.110987, 0.10864, 0.111093, 0.123401]"
CCC(C)(C)COC(=O)c1c(C)cc(C)[nH]c1=O,"[-0.320569, -0.131454, 0.193285, -0.380805, -0.38968, 0.008703, -0.256694, 0.605575, -0.544589, -0.326657, 0.261171, -0.38503, -0.355956, 0.357001, -0.423279, -0.388012, 0.539477, -0.569594, 0.098594, 0.098097, 0.099342, 0.065739, 0.066456, 0.102282, 0.112095, 0.105587, 0.120425, 0.103454, 0.104759, 0.069823, 0.065833, 0.13623, 0.123119, 0.139097, 0.134446, 0.143462, 0.141293, 0.144187, 0.332784]"
Cn1nccc1COC(=O)c1cc(-c2ccccn2)ccc1Cl,"[-0.259632, 0.173065, -0.33679, -0.011584, -0.288342, 0.058544, 0.017882, -0.296893, 0.594746, -0.497019, -0.107824, -0.119206, 0.026258, 0.211536, -0.184267, -0.034912, -0.155602, 0.09797, -0.368, -0.08459, -0.147865, 0.128231, -0.083337, 0.121745, 0.13513, 0.117272, 0.12008, 0.151245, 0.104343, 0.097996, 0.123357, 0.12264, 0.115332, 0.120009, 0.088872, 0.115519, 0.13409]"
CCC[C@@]1(O)CN2[C@H]3CC[C@@H]2C[C@H](c2ccc(C)cc2)[C@@H]13,"[-0.326157, -0.074057, -0.222876, 0.316039, -0.605446, -0.128467, -0.284021, 0.104468, -0.169393, -0.172357, 0.125632, -0.215006, -0.005527, 0.073444, -0.148754, -0.163501, 0.148522, -0.375115, -0.164544, -0.143308, -0.143987, 0.1005, 0.09601, 0.099914, 0.069747, 0.06095, 0.082888, 0.08226, 0.377178, 0.075194, 0.080669, 0.050635, 0.07325, 0.076242, 0.077958, 0.073614, 0.044783, 0.06535, 0.082299, 0.060951, 0.103891, 0.104076, 0.115673, 0.115368, 0.114857, 0.103778, 0.103282, 0.083094]"
Cc1oc2[nH]c(=O)n(-c3ccccc3)c(=O)c2c1C(=O)O,"[-0.423804, 0.319456, -0.195763, 0.404266, -0.431409, 0.656457, -0.579325, -0.269315, 0.188244, -0.165919, -0.096807, -0.108501, -0.097543, -0.169403, 0.530669, -0.509794, -0.271133, -0.208953, 0.683683, -0.571534, -0.556473, 0.157588, 0.151243, 0.152556, 0.377093, 0.12913, 0.112842, 0.11048, 0.113667, 0.1282, 0.440102]"
OC[C@@H]([N+]1(C)Cc2c(cccc2)C1)Cc1c2c([nH]c1)cccc2,"[-0.526036, 0.065855, 0.044667, 0.163463, -0.268398, -0.089917, 0.028604, 0.023511, -0.129777, -0.092167, -0.084714, -0.132989, -0.09758, -0.204026, -0.049136, -0.04994, 0.169318, -0.284742, -0.049633, -0.19223, -0.098222, -0.121477, -0.138592, 0.389768, 0.059497, 0.082996, 0.083278, 0.145073, 0.149019, 0.147899, 0.123902, 0.125307, 0.123157, 0.115853, 0.11563, 0.125057, 0.125135, 0.126405, 0.100178, 0.102955, 0.31939, 0.120544, 0.124211, 0.104569, 0.102978, 0.101355]"
Nc1ncc(I)cc1OC1CC1,"[-0.653461, 0.355158, -0.415402, 0.039651, -0.010605, -0.114911, -0.211165, 0.124083, -0.227827, 0.159724, -0.264365, -0.268175, 0.331747, 0.343173, 0.095388, 0.132957, 0.076408, 0.132418, 0.120356, 0.124738, 0.13011]"
CN(c1ccc(F)cc1)c1cn2c(nc(=O)n2C(C)(C)C)s1,"[-0.217192, -0.12311, 0.146028, -0.143363, -0.207174, 0.292841, -0.166341, -0.214786, -0.149162, 0.065781, -0.159606, 0.014871, 0.269725, -0.549773, 0.604817, -0.529245, -0.202311, 0.357888, -0.421935, -0.410672, -0.416261, 0.024137, 0.114856, 0.097563, 0.120044, 0.126148, 0.143573, 0.145589, 0.125689, 0.15197, 0.118433, 0.128181, 0.127, 0.113905, 0.122242, 0.133765, 0.118349, 0.118426, 0.129108]"
CC1=C(C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)[C@@H]1C,"[-0.374646, 0.082075, -0.051802, 0.660281, -0.552049, -0.535856, -0.183276, 0.484019, -0.470376, -0.080667, -0.090841, 0.233042, -0.151788, -0.031513, -0.131585, 0.101312, -0.387143, -0.082811, 1.04659, -0.588709, -0.581246, -0.118656, -0.348551, 0.137136, 0.138519, 0.133228, 0.44333, 0.14157, 0.122824, 0.126692, 0.130674, 0.093123, 0.138768, 0.148934, 0.141665, 0.130636, 0.127097]"
COC(=O)c1cc(-c2ncccc2O)ccc1Cl,"[-0.124237, -0.256311, 0.588487, -0.514396, -0.112542, -0.109426, 0.047581, 0.097837, -0.342835, 0.053555, -0.120453, -0.200685, 0.246334, -0.47355, -0.085238, -0.158459, 0.14094, -0.116592, 0.113433, 0.104179, 0.105484, 0.122596, 0.085622, 0.121796, 0.135273, 0.401022, 0.116822, 0.133765]"
COc1c2c(cc3c1C(n1cncn1)N(C)CC3)OCO2,"[-0.122616, -0.173694, 0.138437, 0.007386, 0.18926, -0.299346, 0.104088, -0.18406, 0.158362, 0.091382, 0.098411, -0.441284, 0.14442, -0.338268, -0.206577, -0.221247, -0.025706, -0.193045, -0.252364, 0.224256, -0.246169, 0.108134, 0.09773, 0.10228, 0.139719, 0.084337, 0.123426, 0.117099, 0.082122, 0.106519, 0.105605, 0.060826, 0.080522, 0.099115, 0.087405, 0.076817, 0.076719]"
COc1ccc(C(CN)(OC)OC)cc1C(C)C,"[-0.128355, -0.207766, 0.204976, -0.243219, -0.096969, -0.065417, 0.365187, -0.060919, -0.661122, -0.303959, -0.116572, -0.312506, -0.118426, -0.147254, -0.024958, 0.095093, -0.357476, -0.35851, 0.094389, 0.108434, 0.094271, 0.117135, 0.105415, 0.088436, 0.073074, 0.281869, 0.27164, 0.085795, 0.096694, 0.077028, 0.098739, 0.08172, 0.085185, 0.09861, 0.058012, 0.102642, 0.104117, 0.102859, 0.105026, 0.102851, 0.104233]"
N=C(N)c1ccccc1-n1ccnc1[C@H](O)C(=O)O,"[-0.747623, 0.498957, -0.670852, -0.076186, -0.11234, -0.087547, -0.075892, -0.154801, 0.128705, -0.029166, -0.097126, -0.021992, -0.4175, 0.196414, 0.023333, -0.505481, 0.623878, -0.52961, -0.519557, 0.309581, 0.322333, 0.343294, 0.120195, 0.113999, 0.116832, 0.13024, 0.133859, 0.124925, 0.101057, 0.381794, 0.376278]"
Brc1c(=O)[nH]c(=O)[nH]c1N1CCC(CCO)CC1,"[-0.05423, -0.273183, 0.556921, -0.558012, -0.485643, 0.709175, -0.613075, -0.45578, 0.344848, -0.179793, -0.026893, -0.179581, 0.040695, -0.21496, 0.126946, -0.564368, -0.190084, -0.015459, 0.361483, 0.34622, 0.064369, 0.090089, 0.088506, 0.088206, 0.049693, 0.080809, 0.081305, 0.062739, 0.03624, 0.369023, 0.086739, 0.0797, 0.06827, 0.079087]"
CN(C)C1(C)CCN(C(=O)OCc2ccccc2)CC1,"[-0.225445, -0.191031, -0.228829, 0.257176, -0.408793, -0.224828, -0.01252, -0.229982, 0.649069, -0.612761, -0.307953, 0.038407, 0.069923, -0.153841, -0.092911, -0.107447, -0.095036, -0.137937, 0.004137, -0.228401, 0.075351, 0.100837, 0.098523, 0.101967, 0.097819, 0.071646, 0.114023, 0.109288, 0.118316, 0.097718, 0.094557, 0.063411, 0.091767, 0.081764, 0.081055, 0.108126, 0.102022, 0.10357, 0.102274, 0.109759, 0.064957, 0.069204, 0.095688, 0.085362]"
Clc1nc2n([C@@H]3O[C@H](C=C)[C@@H](O)[C@H]3O)cnc2c(NOC)n1,"[-0.11629, 0.459796, -0.48492, 0.294563, -0.146921, 0.227092, -0.331864, 0.148498, -0.10824, -0.318845, 0.136588, -0.558732, 0.103548, -0.537848, 0.155496, -0.386623, -0.039774, 0.344832, -0.234775, -0.130365, -0.156398, -0.476712, 0.081611, 0.083146, 0.111744, 0.141786, 0.141007, 0.045995, 0.389103, 0.080815, 0.388544, 0.106657, 0.289795, 0.093647, 0.091157, 0.112885]"
COCC(NCc1c(C)cc(C)c(CO)c1C)c1ccnn1C,"[-0.135703, -0.270291, 0.017973, 0.082307, -0.432767, -0.015654, -0.052507, 0.11611, -0.371651, -0.249555, 0.119898, -0.376622, -0.099833, 0.101412, -0.567547, 0.080517, -0.377197, 0.075079, -0.304323, -0.017801, -0.387298, 0.188318, -0.254201, 0.102164, 0.084628, 0.085362, 0.060885, 0.068385, 0.06076, 0.239883, 0.066946, 0.054667, 0.122962, 0.120415, 0.118365, 0.110306, 0.119292, 0.118441, 0.121423, 0.056082, 0.061414, 0.374665, 0.117011, 0.122901, 0.116102, 0.151779, 0.120947, 0.113053, 0.115388, 0.127111]"
CCc1ccccc1C#Cc1ccc(CCC(=O)O)cc1,"[-0.317798, -0.119561, 0.081051, -0.156547, -0.091412, -0.111317, -0.127558, 0.075113, -0.124234, -0.131144, 0.12263, -0.128844, -0.152048, 0.105888, -0.15054, -0.276023, 0.705834, -0.569065, -0.560531, -0.14994, -0.122672, 0.101629, 0.101732, 0.099988, 0.079041, 0.079682, 0.106127, 0.104106, 0.107708, 0.110002, 0.114987, 0.111733, 0.092464, 0.09133, 0.118771, 0.130613, 0.419808, 0.115853, 0.113145]"
CC(=O)N[C@@]12C[C@@H]3C[C@@H](C[C@@](Br)(C3)C1)C2,"[-0.487987, 0.636091, -0.568684, -0.492989, 0.304221, -0.246306, 0.059509, -0.199267, 0.055009, -0.230905, 0.243353, -0.266409, -0.234434, -0.283469, -0.251625, 0.144534, 0.144721, 0.145255, 0.296399, 0.089732, 0.090597, 0.059995, 0.077766, 0.077826, 0.061488, 0.098645, 0.092831, 0.093925, 0.094058, 0.100839, 0.110013, 0.100026, 0.08524]"
O=C1[C@]2(O)C(C)(C)[C@@H](CCC(=C)C[C@H](O)/C=C(/C)C1)CC[C@H]2O,"[-0.438134, 0.432321, 0.096693, -0.528342, 0.137043, -0.391588, -0.363768, -0.025573, -0.149179, -0.166964, 0.179244, -0.428376, -0.230766, 0.268727, -0.565538, -0.284491, 0.179691, -0.381355, -0.298704, -0.146136, -0.194546, 0.192789, -0.571248, 0.369017, 0.099831, 0.116194, 0.117579, 0.108147, 0.111091, 0.109722, 0.03244, 0.073755, 0.073988, 0.078845, 0.083555, 0.134021, 0.131342, 0.087907, 0.101953, 0.024802, 0.369571, 0.114354, 0.115675, 0.118448, 0.122663, 0.095527, 0.143106, 0.074618, 0.075726, 0.085356, 0.082273, 0.052067, 0.374625]"
CC(C)(Nc1ccnn1Cc1ccc(Cl)cc1)C(=O)O,"[-0.393471, 0.23077, -0.407193, -0.481086, 0.252969, -0.335449, -0.004223, -0.348034, 0.10001, -0.084013, 0.06933, -0.117513, -0.154614, 0.155839, -0.149558, -0.155186, -0.110111, 0.621515, -0.557783, -0.518101, 0.129072, 0.108864, 0.115526, 0.127249, 0.126656, 0.12429, 0.278604, 0.149887, 0.115164, 0.096697, 0.111321, 0.115411, 0.125506, 0.130528, 0.115624, 0.415502]"
[O-][N+](=O)c1ccc(COC(=O)C2=C(OC)C[C@@H]3CC(=O)N2C3)cc1,"[-0.394954, 0.583613, -0.399598, 0.045278, -0.107859, -0.124502, 0.093356, 0.020429, -0.283833, 0.602064, -0.508087, -0.13982, 0.204016, -0.191992, -0.129098, -0.241498, 0.032367, -0.321818, 0.573687, -0.475076, -0.287037, -0.077571, -0.116987, -0.11231, 0.131164, 0.122858, 0.089089, 0.098595, 0.102049, 0.098843, 0.107997, 0.11165, 0.108745, 0.073587, 0.131858, 0.137245, 0.102045, 0.090253, 0.124627, 0.126626]"
Cc1cc(C)c(C(N)=O)c(-c2cccc3ccsc23)n1,"[-0.405586, 0.337149, -0.270026, 0.206439, -0.381752, -0.208762, 0.622973, -0.681026, -0.583129, 0.204026, -0.005783, -0.124149, -0.096195, -0.138948, 0.067296, -0.166244, -0.165568, 0.032239, -0.034608, -0.421834, 0.128845, 0.129984, 0.127936, 0.130268, 0.134775, 0.127387, 0.124467, 0.325644, 0.352461, 0.119569, 0.105313, 0.116281, 0.135951, 0.154609]"
CCOC(=O)C(CSC(=O)C(C)O)C(N)C(=O)O,"[-0.376317, 0.126417, -0.287965, 0.588844, -0.531505, -0.168234, -0.149572, -0.110978, 0.345009, -0.417512, 0.202348, -0.406878, -0.54815, 0.049421, -0.697871, 0.655396, -0.54175, -0.539771, 0.118291, 0.122654, 0.119755, 0.071114, 0.066728, 0.108769, 0.122724, 0.114932, 0.080309, 0.132068, 0.127016, 0.1225, 0.384084, 0.091131, 0.29823, 0.304576, 0.424187]"
CCc1nc2ccccc2n1CC(C)(NC)C(N)=O,"[-0.30991, -0.162394, 0.312759, -0.506555, 0.145677, -0.162563, -0.120896, -0.104212, -0.179853, 0.080452, -0.088861, -0.106323, 0.146963, -0.399906, -0.413874, -0.186591, 0.578299, -0.678356, -0.574304, 0.102189, 0.111845, 0.108466, 0.110707, 0.088697, 0.11932, 0.102285, 0.099966, 0.11596, 0.093484, 0.104643, 0.12407, 0.119218, 0.127205, 0.232933, 0.109008, 0.089614, 0.074433, 0.345374, 0.351033]"
Cc1csc2nc(Cl)c(CN(C)CCO)n12,"[-0.385955, 0.236616, -0.314076, 0.070294, 0.221245, -0.472155, 0.155516, -0.081718, 0.015527, -0.069867, -0.150257, -0.22653, -0.089527, 0.100183, -0.560505, -0.081188, 0.136107, 0.130841, 0.144813, 0.176868, 0.088939, 0.068347, 0.102169, 0.075301, 0.097191, 0.076838, 0.058396, 0.043395, 0.060221, 0.372971]"
Fc1c2c3c(c[nH]c3cc1)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C,"[-0.151721, 0.171194, 0.027295, -0.119414, -0.03064, -0.068428, -0.289775, 0.163175, -0.198977, -0.219947, -0.201127, 0.126957, 0.060037, -0.536605, -0.455278, 0.524279, -0.568054, -0.046412, 0.087149, -0.363727, -0.365647, -0.119305, -0.225213, 0.116877, 0.317746, 0.123652, 0.13125, 0.086792, 0.092662, 0.043543, 0.075996, 0.056273, 0.373191, 0.294393, 0.085832, 0.056402, 0.110457, 0.102191, 0.105102, 0.101027, 0.11037, 0.105238, 0.094252, 0.104341, 0.112595]"
OC(C#CC1(O)CCCCC1)C(Cl)(Cl)Cl,"[-0.517262, 0.193038, -0.148597, -0.131108, 0.390645, -0.584252, -0.196223, -0.116044, -0.122847, -0.116245, -0.219869, 0.258334, -0.118067, -0.098921, -0.129776, 0.389184, 0.098268, 0.384614, 0.100179, 0.091562, 0.072511, 0.06522, 0.06516, 0.063454, 0.068796, 0.07278, 0.092727, 0.092741]"
OCc1ccc(C(F)(F)F)cc1Br,"[-0.529161, 0.07829, 0.020601, -0.105497, -0.085206, -0.109978, 0.761527, -0.252345, -0.25249, -0.245013, -0.128597, 0.070888, -0.101825, 0.363223, 0.087542, 0.04672, 0.12484, 0.123686, 0.132796]"
Cc1cc2c(o1)c1cnn(CCC(N)=O)c(=O)c1n2C(C)C,"[-0.409393, 0.313532, -0.359815, 0.074052, 0.078444, -0.184828, -0.100398, 0.016149, -0.268963, 0.044616, -0.025985, -0.303891, 0.659147, -0.736687, -0.585061, 0.384806, -0.556433, -0.035337, -0.042522, 0.208716, -0.387958, -0.388155, 0.136155, 0.136245, 0.145726, 0.162878, 0.110945, 0.090998, 0.093811, 0.123348, 0.124413, 0.348253, 0.352057, 0.072148, 0.11346, 0.117712, 0.123539, 0.113085, 0.123909, 0.11728]"
Cc1ccc(-c2nc3c(Cc4ccco4)c(N)nn3c(N)c2C#N)o1,"[-0.409682, 0.30763, -0.278965, -0.195434, 0.121041, 0.205308, -0.423805, 0.244173, -0.191343, -0.18114, 0.225233, -0.265857, -0.19679, 0.001511, -0.17521, 0.365481, -0.640027, -0.446206, 0.022193, 0.403792, -0.603673, -0.252652, 0.295624, -0.476676, -0.186618, 0.13408, 0.14439, 0.134392, 0.152526, 0.149455, 0.1218, 0.113381, 0.156527, 0.141185, 0.118397, 0.317444, 0.337576, 0.35269, 0.358248]"
Cc1nnc(NC(O)=CSc2ncccn2)s1,"[-0.386193, 0.210398, -0.250119, -0.336718, 0.294024, -0.371542, 0.437902, -0.472945, -0.42126, -0.002307, 0.344088, -0.398238, 0.163705, -0.220326, 0.154617, -0.379636, -0.035388, 0.146088, 0.137213, 0.136184, 0.338847, 0.420173, 0.155237, 0.09862, 0.135029, 0.102548]"
COC(=O)C(CSc1cc(NC(C)=O)ccc1O)NC(C)=O,"[-0.127062, -0.244384, 0.56462, -0.520987, 0.042307, -0.196922, -0.084645, -0.039194, -0.200623, 0.200077, -0.460372, 0.643386, -0.477742, -0.615615, -0.143287, -0.231255, 0.283851, -0.47449, -0.44636, 0.638754, -0.478265, -0.587083, 0.113434, 0.108494, 0.104615, 0.107102, 0.110638, 0.113901, 0.127215, 0.322792, 0.153827, 0.151539, 0.140773, 0.121237, 0.132412, 0.402704, 0.300301, 0.147306, 0.148282, 0.148718]"
CCc1c(N)c(=O)n(-c2ccccc2Cl)n1C,"[-0.318159, -0.107763, 0.043369, 0.007802, -0.621325, 0.405117, -0.52417, -0.133847, 0.110468, -0.150745, -0.09328, -0.092103, -0.151547, 0.075855, -0.117329, -0.030223, -0.246434, 0.105276, 0.104808, 0.107927, 0.094181, 0.086693, 0.312906, 0.31581, 0.131476, 0.111237, 0.11224, 0.123834, 0.117362, 0.118668, 0.101895]"
COc1cc(C)c(S(=O)(=O)NC(C)C)c(C)c1N,"[-0.131482, -0.192073, 0.181033, -0.301906, 0.185226, -0.387969, -0.263551, 1.185756, -0.595381, -0.573242, -0.589902, 0.279682, -0.398466, -0.387849, 0.089812, -0.365531, 0.109086, -0.649246, 0.111109, 0.101882, 0.100156, 0.127364, 0.131312, 0.118782, 0.11485, 0.301335, 0.031577, 0.111142, 0.109088, 0.117335, 0.124442, 0.115103, 0.112156, 0.124944, 0.109739, 0.130705, 0.304374, 0.308608]"
CC(Cn1ccnc1)NC1(C(=O)O)CCCCC1,"[-0.403237, 0.203889, -0.090074, 0.014755, -0.130577, -0.056414, -0.417521, 0.077823, -0.505439, 0.141092, 0.618519, -0.547498, -0.53369, -0.203834, -0.113145, -0.125033, -0.114986, -0.191837, 0.11924, 0.110988, 0.108784, 0.045766, 0.092859, 0.093511, 0.128848, 0.11591, 0.114419, 0.257869, 0.417045, 0.086776, 0.090862, 0.073911, 0.066551, 0.065264, 0.065886, 0.063683, 0.074442, 0.093549, 0.091044]"
O=c1n(C)c(N)nc([C@@H]2[C@H](c3ccc(-c4cc(OC)ncc4)cc3)C2)c1,"[-0.575799, 0.524792, -0.161548, -0.212417, 0.551932, -0.67476, -0.548145, 0.316541, -0.097147, -0.062019, 0.088985, -0.132797, -0.133352, 0.050775, 0.1311, -0.310003, 0.422191, -0.230999, -0.124896, -0.445171, 0.114706, -0.237085, -0.129233, -0.135019, -0.248923, -0.439031, 0.107975, 0.111617, 0.135164, 0.355493, 0.337623, 0.101207, 0.094573, 0.107816, 0.104787, 0.142705, 0.096315, 0.096526, 0.105863, 0.085586, 0.114429, 0.106232, 0.108612, 0.118695, 0.11575, 0.150355]"
S=C(Oc1c(C2SCCS2)cccc1)N(C)C,"[-0.520163, 0.378819, -0.245707, 0.213431, -0.026117, -0.013677, -0.126164, -0.126636, -0.131255, -0.114366, -0.123859, -0.101345, -0.077626, -0.186365, -0.029414, -0.216497, -0.214587, 0.091751, 0.097507, 0.121639, 0.09729, 0.120334, 0.101431, 0.108305, 0.109135, 0.132613, 0.109987, 0.116958, 0.117656, 0.120535, 0.109022, 0.107365]"
s1c2c(nc1SCCNC(=O)N(OC)C)cccc2,"[0.00175, -0.015678, 0.184882, -0.38049, 0.14226, -0.028516, -0.159094, 0.037303, -0.43915, 0.581135, -0.563326, -0.091464, -0.17481, -0.161493, -0.252059, -0.161424, -0.099769, -0.104307, -0.127075, 0.11082, 0.130027, 0.078307, 0.08171, 0.300997, 0.111568, 0.08748, 0.096367, 0.10678, 0.110702, 0.132426, 0.124223, 0.108615, 0.11004, 0.121263]"
O=C(O[C@H](c1ccccc1)[C@H](c1ccccc1)Cn1nncc1)C,"[-0.546538, 0.68761, -0.313845, 0.14472, 0.034591, -0.131141, -0.092943, -0.100233, -0.091166, -0.127414, -0.100366, 0.070039, -0.150465, -0.095305, -0.10695, -0.080741, -0.128915, -0.083412, 0.152938, -0.155813, -0.240568, -0.076656, -0.111119, -0.500271, 0.066703, 0.108481, 0.102575, 0.10244, 0.105896, 0.104999, 0.074877, 0.111797, 0.103448, 0.103418, 0.102403, 0.098925, 0.094665, 0.096002, 0.139204, 0.148269, 0.163486, 0.154198, 0.162176]"
Cc1cccc(C(C(C)N)N(CCC#N)C2CC2)c1,"[-0.376197, 0.168732, -0.177559, -0.086818, -0.15946, 0.068795, 0.016876, 0.198845, -0.376721, -0.70944, -0.211266, -0.021688, -0.200525, 0.341396, -0.49678, 0.080037, -0.251105, -0.256933, -0.210104, 0.118511, 0.116447, 0.118367, 0.106772, 0.104044, 0.098791, 0.064612, 0.012658, 0.111238, 0.11346, 0.11196, 0.286174, 0.273431, 0.082647, 0.067546, 0.132939, 0.122839, 0.048775, 0.117944, 0.114085, 0.117045, 0.1124, 0.107232]"
S(C1OC(CO)C(O)C(n2nnc(C(=O)NC)c2)C1O)C,"[-0.113317, 0.12365, -0.304198, 0.075541, 0.061628, -0.546851, 0.15012, -0.533855, -0.051774, 0.127072, -0.124114, -0.235315, -0.023649, 0.508987, -0.56996, -0.358352, -0.15813, -0.082857, 0.136925, -0.538925, -0.348972, 0.0751, 0.058968, 0.069248, 0.079428, 0.381602, 0.078645, 0.382337, 0.094904, 0.299026, 0.096252, 0.11528, 0.096041, 0.160745, 0.056939, 0.352599, 0.146268, 0.126939, 0.136024]"
O=C(OCC)C1=C(C)c2c(cccc2)OC1(C(=O)OCC)CC,"[-0.525391, 0.593616, -0.283672, 0.11795, -0.364468, -0.238313, 0.162897, -0.377608, -0.080768, 0.248126, -0.215882, -0.060994, -0.140814, -0.102009, -0.245172, 0.168111, 0.522099, -0.50709, -0.264799, 0.12398, -0.361695, -0.153876, -0.316654, 0.068828, 0.065092, 0.117027, 0.116492, 0.114193, 0.126319, 0.133673, 0.126426, 0.133133, 0.104124, 0.104378, 0.106991, 0.066053, 0.067787, 0.114187, 0.115729, 0.115792, 0.094565, 0.099159, 0.107973, 0.10206, 0.102447]"
CC1=C(/C=C/C#Cc2ccc(C(=O)O)cn2)C(C)(C)CCC1,"[-0.381578, 0.109132, -0.069081, -0.035417, -0.090391, -0.022336, -0.206212, 0.308208, -0.170177, -0.020838, -0.126822, 0.654405, -0.584367, -0.550902, 0.115922, -0.386276, 0.203932, -0.384971, -0.392934, -0.177267, -0.120241, -0.169435, 0.104872, 0.113792, 0.118636, 0.103761, 0.130676, 0.143786, 0.128483, 0.446177, 0.099682, 0.104465, 0.11155, 0.109354, 0.107286, 0.103449, 0.113012, 0.07594, 0.077128, 0.069602, 0.069569, 0.084129, 0.082297]"
COC(=O)c1cc2c3ccccc3[nH]c2c2cn(-c3ccccc3)c[n+]12,"[-0.124797, -0.23536, 0.533585, -0.508415, -0.024342, -0.098826, -0.037987, -0.025987, -0.110449, -0.110843, -0.072728, -0.192328, 0.180403, -0.288437, 0.144175, 0.056678, -0.119472, 0.060481, 0.145835, -0.162937, -0.064363, -0.081268, -0.064705, -0.165314, 0.045365, 0.050533, 0.120665, 0.111473, 0.110849, 0.153877, 0.119014, 0.115405, 0.116023, 0.134813, 0.334623, 0.167366, 0.127578, 0.121519, 0.119586, 0.122794, 0.133552, 0.162368]"
NC(=O)C(CNC1C2CCOC2C12CCC2)Cc1ccc(F)cc1,"[-0.688885, 0.613826, -0.596773, -0.13259, -0.006868, -0.422582, 0.083571, -0.08499, -0.177934, 0.073321, -0.319883, 0.120589, 0.050682, -0.188154, -0.131861, -0.176211, -0.178644, 0.076232, -0.119278, -0.229294, 0.291104, -0.170619, -0.230727, -0.115377, 0.327403, 0.344919, 0.073911, 0.059213, 0.078393, 0.232744, 0.027255, 0.066003, 0.082967, 0.080411, 0.040402, 0.060775, 0.047917, 0.072307, 0.075139, 0.071319, 0.070433, 0.073281, 0.080528, 0.094685, 0.094694, 0.115668, 0.141114, 0.140201, 0.109661]"
Clc1cc(Cl)c2ncnc(OCC3CCCO3)c2c1,"[-0.111408, 0.168594, -0.196532, 0.111441, -0.09118, 0.171985, -0.418901, 0.281652, -0.472886, 0.428448, -0.224598, -0.012486, 0.180959, -0.191348, -0.153242, 0.07177, -0.327828, -0.074352, -0.174021, 0.150393, 0.088595, 0.084332, 0.08383, 0.049006, 0.091356, 0.086347, 0.078245, 0.082963, 0.042982, 0.056782, 0.139103]"
Cc1cnc(=O)n(Cc2sccc2C#CCCO)c1,"[-0.358587, 0.008004, 0.142528, -0.474228, 0.610495, -0.582734, -0.09509, -0.053375, -0.051643, 0.102013, -0.186764, -0.148558, 0.078658, -0.17137, -0.06941, -0.114117, 0.127159, -0.558731, 0.018889, 0.120768, 0.122203, 0.119635, 0.097353, 0.107568, 0.123002, 0.158757, 0.133835, 0.112254, 0.109507, 0.047328, 0.046184, 0.3767, 0.101767]"
S1C(=O)NN=C(c2cc3c(cc2)NC(=O)C32SCCC2)C1C,"[-0.126708, 0.474641, -0.500575, -0.247666, -0.235569, 0.147076, 0.006661, -0.154795, -0.043407, 0.201842, -0.19668, -0.105247, -0.415198, 0.525976, -0.526619, 0.003765, -0.125481, -0.136229, -0.108898, -0.149859, 0.022633, -0.358137, 0.313737, 0.11333, 0.126857, 0.109481, 0.336631, 0.112781, 0.09626, 0.077038, 0.091992, 0.09601, 0.098732, 0.103842, 0.124593, 0.124741, 0.122451]"
O=C=NCCOc1ccc(Oc2ccccc2)cc1,"[-0.386933, 0.582662, -0.405679, 0.038274, 0.033596, -0.250701, 0.248841, -0.224605, -0.172437, 0.22415, -0.258072, 0.272041, -0.235252, -0.069873, -0.140233, -0.073573, -0.220246, -0.177532, -0.190351, 0.08727, 0.08582, 0.069912, 0.074547, 0.121364, 0.136723, 0.120708, 0.106824, 0.101188, 0.105513, 0.129469, 0.134479, 0.132107]"
O=C(NN(c1ccccc1)C)C(=O)c1c2c(n(C)c1)cccc2,"[-0.498392, 0.422641, -0.316909, -0.056684, 0.145863, -0.172781, -0.087867, -0.107469, -0.088853, -0.162581, -0.253137, 0.318483, -0.453063, -0.169716, 0.006943, 0.094093, 0.052983, -0.228671, -0.021632, -0.18264, -0.098284, -0.11887, -0.123496, 0.295924, 0.114357, 0.104015, 0.103208, 0.104542, 0.119035, 0.111262, 0.11208, 0.09811, 0.132172, 0.117865, 0.11769, 0.131817, 0.114762, 0.103317, 0.105933, 0.113951]"
COC(=O)c1ccnn1COc1ccc(Cl)cc1,"[-0.126752, -0.239688, 0.553986, -0.512286, -0.040534, -0.210637, 0.001048, -0.277745, 0.111348, 0.107277, -0.254887, 0.255332, -0.184248, -0.138262, 0.12775, -0.153973, -0.129336, -0.207168, 0.105836, 0.113601, 0.106716, 0.154022, 0.127399, 0.09609, 0.103929, 0.134943, 0.126366, 0.129414, 0.120461]"
Clc1ccc(-n2c(=S)[nH]c(O)cc2=O)cc1,"[-0.138158, 0.159432, -0.142799, -0.130829, 0.181719, -0.224534, 0.400492, -0.511114, -0.380797, 0.53064, -0.480765, -0.529054, 0.569255, -0.522716, -0.12805, -0.144543, 0.131026, 0.133275, 0.347441, 0.430701, 0.185039, 0.132705, 0.131631]"
O=C1NCc2cccc(NC(=O)C3CC3c3ccccc3)c21,"[-0.569108, 0.539876, -0.432316, -0.019288, 0.08966, -0.187444, -0.048234, -0.212, 0.260324, -0.413559, 0.580276, -0.549025, -0.172521, -0.245136, -0.049415, 0.090549, -0.153818, -0.096491, -0.113419, -0.095871, -0.147714, -0.213642, 0.329904, 0.092732, 0.092288, 0.118413, 0.105727, 0.112728, 0.303813, 0.122974, 0.127008, 0.123176, 0.101854, 0.108315, 0.102477, 0.103788, 0.103122, 0.109998]"
Cc1ccc(C(=O)N(c2cccc(O)c2)S(C)(=O)=O)s1,"[-0.362875, 0.104693, -0.200221, -0.114731, -0.126907, 0.540251, -0.517217, -0.380803, 0.198268, -0.207868, -0.047982, -0.255249, 0.347147, -0.500004, -0.280468, 1.262169, -0.526109, -0.576978, -0.568605, 0.052681, 0.126196, 0.127655, 0.135611, 0.134297, 0.136164, 0.13077, 0.111035, 0.128423, 0.398445, 0.147457, 0.19372, 0.193693, 0.197342]"
CN(C)C12CC3CC(C)(CC(C1)c1ccccc13)C2,"[-0.224109, -0.194408, -0.225224, 0.220738, -0.220747, 0.019545, -0.205929, 0.198259, -0.389361, -0.204459, 0.018652, -0.228894, 0.034216, -0.158277, -0.109959, -0.114346, -0.158256, 0.032765, -0.254055, 0.092773, 0.074532, 0.095514, 0.101955, 0.092078, 0.073879, 0.083514, 0.085632, 0.054497, 0.077408, 0.077162, 0.104561, 0.10407, 0.105334, 0.076529, 0.077074, 0.054947, 0.080372, 0.084009, 0.099245, 0.099991, 0.101802, 0.098799, 0.083311, 0.084863]"
NC(=O)OCC(N)CC1c2ccccc2-c2ccccc21,"[-0.75961, 0.78589, -0.615262, -0.329374, 0.000686, 0.182992, -0.730558, -0.19609, -0.04738, 0.036298, -0.145827, -0.105666, -0.106497, -0.137559, 0.011557, 0.011823, -0.137875, -0.10577, -0.102375, -0.140502, 0.038693, 0.369591, 0.362186, 0.081354, 0.074189, 0.041283, 0.273102, 0.281246, 0.094732, 0.083695, 0.082396, 0.111184, 0.102614, 0.103893, 0.110196, 0.110628, 0.104761, 0.105495, 0.099863]"
ClCCN([P@]1(O)=N[C@H](OO)CCO1)CCCl,"[-0.203638, -0.056007, -0.016414, -0.398915, 1.237397, -0.634919, -0.859737, 0.35965, -0.16752, -0.389649, -0.280778, 0.119462, -0.444624, 0.005257, -0.055463, -0.185644, 0.098071, 0.112594, 0.086799, 0.07836, 0.43808, 0.029535, 0.361374, 0.120765, 0.109984, 0.059559, 0.076113, 0.093151, 0.088462, 0.106695, 0.111998]"
CS(=O)(=O)n1nccc1-c1ccc(-c2ccc(F)cc2F)o1,"[-0.533064, 1.249271, -0.565456, -0.565191, -0.084648, -0.300006, 0.016449, -0.252103, 0.103379, 0.14645, -0.206556, -0.237519, 0.205453, -0.120782, -0.05944, -0.250734, 0.331385, -0.158055, -0.362464, 0.305551, -0.140666, -0.172789, 0.218467, 0.19812, 0.203214, 0.127402, 0.157105, 0.155481, 0.150191, 0.118892, 0.1444, 0.178264]"
O=C(N)/C(C#N)=C/c1c2c(n(CC)c1OCC)cccc2,"[-0.588629, 0.596303, -0.700411, -0.161464, 0.296009, -0.458389, 0.011221, -0.172117, -0.005373, 0.107182, -0.093171, 0.037107, -0.357599, 0.278605, -0.26369, 0.125541, -0.364645, -0.189207, -0.098561, -0.118338, -0.116481, 0.357314, 0.343405, 0.104822, 0.082959, 0.087187, 0.112914, 0.112254, 0.12165, 0.058232, 0.061975, 0.118439, 0.121514, 0.120602, 0.118729, 0.102668, 0.106397, 0.105045]"
NC(=O)[C@@H](c1ccccc1)N1CCC(=C2C(=O)Nc3ccccc32)CC1,"[-0.707661, 0.592854, -0.560651, -0.065786, 0.063488, -0.13213, -0.088147, -0.107764, -0.088692, -0.157455, -0.220874, -0.020571, -0.220259, 0.188064, -0.197004, 0.539585, -0.551246, -0.437349, 0.197567, -0.218673, -0.083435, -0.143438, -0.118218, -0.021669, -0.194776, -0.018467, 0.337864, 0.351322, 0.067577, 0.113391, 0.106462, 0.105008, 0.104496, 0.106448, 0.085021, 0.061584, 0.113227, 0.10586, 0.343351, 0.126057, 0.104693, 0.103953, 0.100079, 0.107521, 0.113414, 0.0662, 0.049184]"
O=C(O)CCC(=O)Nc1nn(Cc2ccccc2Cl)cc1Cl,"[-0.542568, 0.697701, -0.560985, -0.282324, -0.250596, 0.60012, -0.561042, -0.43617, 0.23575, -0.378134, 0.190563, -0.087217, 0.014529, -0.116665, -0.097067, -0.072581, -0.156723, 0.103412, -0.11563, -0.141962, -0.047093, -0.056102, 0.422393, 0.124047, 0.130277, 0.107758, 0.113292, 0.329591, 0.101868, 0.119601, 0.112453, 0.11171, 0.11495, 0.130028, 0.142819]"
CCC(C)n1c(C(=O)O)cc(=O)c2ccc(OC)cc12,"[-0.319026, -0.144224, 0.170028, -0.398184, -0.106718, 0.083391, 0.63197, -0.518911, -0.52547, -0.323227, 0.425212, -0.549978, -0.143161, -0.052508, -0.232409, 0.298154, -0.20057, -0.131614, -0.357272, 0.206989, 0.104938, 0.109062, 0.103605, 0.081503, 0.089529, 0.060203, 0.118326, 0.122192, 0.128098, 0.428128, 0.150367, 0.117337, 0.137945, 0.100052, 0.101242, 0.114286, 0.120719]"
Nc1nc(-c2ccccn2)nc(N)c1Cc1ccccc1F,"[-0.652602, 0.450673, -0.553633, 0.376796, 0.17618, -0.171941, -0.03206, -0.155128, 0.094861, -0.359388, -0.552352, 0.449891, -0.648381, -0.245319, -0.148314, -0.023838, -0.119105, -0.117805, -0.071467, -0.233987, 0.237672, -0.158277, 0.337674, 0.34531, 0.130319, 0.108464, 0.116771, 0.087391, 0.332491, 0.346817, 0.097979, 0.093995, 0.108041, 0.106614, 0.107159, 0.138501]"
O=C1C(=O)N(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc21,"[-0.37064, 0.343257, 0.446531, -0.418861, -0.363149, 1.155835, -0.535777, -0.529157, -0.126199, -0.0511, -0.090547, -0.050875, -0.091275, -0.07528, 0.207948, -0.167442, -0.088033, 0.126994, -0.129151, -0.106491, -0.116187, 0.127399, 0.120996, 0.113578, 0.118623, 0.124839, 0.14744, 0.133702, 0.143021]"
O=c1[nH]cc(NS(=O)(=O)c2ccc(F)cc2)c(=O)[nH]1,"[-0.611631, 0.685623, -0.378416, 0.021314, 0.008005, -0.520648, 1.170299, -0.560419, -0.565028, -0.138544, -0.043461, -0.215379, 0.328829, -0.15462, -0.218674, -0.041187, 0.517804, -0.536572, -0.4705, 0.350247, 0.136626, 0.316964, 0.132384, 0.153587, 0.154674, 0.127036, 0.35169]"
CN(C)c1cccc2c1CN(CC(C)(C)CO)C2CN,"[-0.224707, -0.126277, -0.219731, 0.134042, -0.207434, -0.089334, -0.177987, 0.025457, -0.049445, -0.063497, -0.203183, -0.087694, 0.181057, -0.38123, -0.378965, 0.070502, -0.545141, 0.045464, 0.017671, -0.68352, 0.102154, 0.081823, 0.106244, 0.101666, 0.101517, 0.082892, 0.109337, 0.101462, 0.103096, 0.078664, 0.062638, 0.056157, 0.065141, 0.105118, 0.109415, 0.100171, 0.103911, 0.105839, 0.108076, 0.036092, 0.037673, 0.367422, 0.058156, 0.058723, 0.070776, 0.270854, 0.278935]"
O=S1(=O)c2ccccc2S(=O)(=O)N1Cc1ccccc1Cl,"[-0.536426, 1.14095, -0.537149, -0.098023, -0.056943, -0.058583, -0.05975, -0.056294, -0.095756, 1.136634, -0.534974, -0.539205, -0.454069, -0.014082, 0.007176, -0.120943, -0.102823, -0.069564, -0.161549, 0.113532, -0.100321, 0.133494, 0.126293, 0.127229, 0.134375, 0.099497, 0.110919, 0.115215, 0.110254, 0.111382, 0.129503]"
Cn1c(=O)c(C#N)c2n(C)c3ccccc3n2c1=O,"[-0.203691, -0.193574, 0.502611, -0.513449, -0.311201, 0.316381, -0.476512, 0.282625, -0.016566, -0.21743, 0.0849, -0.177227, -0.088337, -0.101205, -0.156496, 0.119565, -0.185797, 0.599458, -0.528925, 0.121023, 0.128136, 0.121388, 0.1379, 0.1306, 0.130797, 0.12934, 0.114412, 0.116117, 0.135155]"
CCOc1c(O)c(=O)/c1=N\Cc1ccccc1OC,"[-0.368892, 0.118933, -0.161565, 0.117134, 0.077869, -0.397639, 0.277909, -0.413495, 0.057989, -0.341018, 0.00298, -0.038067, -0.126665, -0.144463, -0.079271, -0.233115, 0.229525, -0.215538, -0.127754, 0.119854, 0.116757, 0.116518, 0.067373, 0.068875, 0.409665, 0.067965, 0.08165, 0.105585, 0.099455, 0.102174, 0.11724, 0.102159, 0.099776, 0.090096]"
Cc1c(O)ccc2c(=O)nc(C3CCNCC3)oc12,"[-0.352866, -0.087075, 0.299159, -0.47261, -0.225849, -0.045818, -0.201915, 0.564553, -0.526142, -0.507041, 0.465242, -0.0662, -0.172465, 0.020758, -0.452192, 0.012651, -0.172309, -0.227667, 0.226603, 0.123746, 0.119037, 0.136748, 0.401329, 0.137733, 0.122469, 0.089859, 0.079689, 0.078152, 0.058049, 0.064538, 0.225674, 0.065487, 0.053397, 0.082484, 0.082791]"
COc1cc(C)c(Cl)c(C)c1C1CNC(C)CO1,"[-0.129802, -0.200537, 0.215042, -0.305019, 0.125586, -0.365482, -0.004853, -0.124051, 0.095478, -0.367062, -0.130049, 0.145345, -0.062573, -0.4544, 0.165862, -0.38249, -0.009366, -0.271912, 0.097004, 0.096868, 0.108627, 0.120603, 0.124088, 0.118211, 0.117443, 0.1095, 0.104693, 0.125818, 0.038386, 0.083467, 0.078803, 0.240739, 0.048285, 0.111025, 0.1121, 0.107909, 0.042838, 0.073877]"
N1=C(c2ccccc2)Cn2c(nc3c2cccc3)N1CC,"[-0.280619, 0.155488, 0.030924, -0.128906, -0.092974, -0.097258, -0.093025, -0.137833, -0.066238, -0.115429, 0.355169, -0.517621, 0.154417, 0.089098, -0.186472, -0.110692, -0.121778, -0.168466, -0.022561, 0.014249, -0.352045, 0.112592, 0.108639, 0.106666, 0.107301, 0.112002, 0.098268, 0.101343, 0.115809, 0.101311, 0.103868, 0.123958, 0.081844, 0.077823, 0.121184, 0.110301, 0.109662]"
CC1(C)OC(=O)NC1C1CCC(CCC(=O)O)CC1,"[-0.429061, 0.355633, -0.428942, -0.355598, 0.724661, -0.614399, -0.520178, 0.059701, -0.015071, -0.149665, -0.153286, 0.029275, -0.143721, -0.309259, 0.694236, -0.543729, -0.563636, -0.154492, -0.153287, 0.126616, 0.1261, 0.134238, 0.127292, 0.131124, 0.126412, 0.333224, 0.050067, 0.05858, 0.080292, 0.072723, 0.068164, 0.076467, 0.049753, 0.069023, 0.088329, 0.121944, 0.118784, 0.418331, 0.075542, 0.076191, 0.067022, 0.074601]"
S(=O)(=O)(c1ccccc1)C1=C(c2ccccc2)N2C(=NCC2)S1,"[1.069756, -0.569772, -0.566975, -0.102057, -0.085675, -0.088926, -0.075406, -0.087036, -0.076484, -0.331967, 0.170557, 0.02888, -0.12098, -0.088019, -0.087082, -0.089016, -0.106189, -0.0907, 0.266194, -0.477521, 0.017617, -0.042116, 0.067721, 0.114749, 0.113334, 0.109345, 0.11186, 0.11313, 0.11027, 0.105362, 0.105908, 0.110942, 0.120553, 0.085434, 0.085033, 0.086437, 0.092837]"
COCCN(C(C)C1CC1)C1(CN)CCCC(C)C1,"[-0.13472, -0.258051, 0.041205, -0.0684, -0.253988, 0.162271, -0.375508, -0.057002, -0.228039, -0.241432, 0.186128, -0.020481, -0.677692, -0.195429, -0.110997, -0.160926, 0.103132, -0.364619, -0.226748, 0.076842, 0.098047, 0.078129, 0.047928, 0.045052, 0.064249, 0.067975, 0.018073, 0.114516, 0.113833, 0.109983, 0.073453, 0.105938, 0.103119, 0.106161, 0.107255, 0.062681, 0.067868, 0.278509, 0.272081, 0.074729, 0.073867, 0.065243, 0.069102, 0.062496, 0.065214, 0.03182, 0.092628, 0.092792, 0.096518, 0.067188, 0.078006]"
C[S@](=O)c1ccc(C=C2C=Cc3ccccc32)cc1,"[-0.461792, 0.569558, -0.603959, -0.044761, -0.117447, -0.122985, 0.112319, -0.138885, 0.049318, -0.168014, -0.134813, 0.055511, -0.14994, -0.102298, -0.111456, -0.133247, 0.002556, -0.128898, -0.097121, 0.160645, 0.156995, 0.163601, 0.113399, 0.112949, 0.1157, 0.114725, 0.125256, 0.111801, 0.102885, 0.100329, 0.110739, 0.11689, 0.12044]"
Cc1onc(-c2ccccc2)c1NC(=O)N(C)CCc1ccccn1,"[-0.402095, 0.225545, -0.077815, -0.2749, 0.08631, 0.061801, -0.122804, -0.08905, -0.095289, -0.090308, -0.140846, 0.005938, -0.419679, 0.612818, -0.58538, -0.190091, -0.217871, -0.012221, -0.229188, 0.274036, -0.20133, -0.037412, -0.163956, 0.095387, -0.389401, 0.143586, 0.148664, 0.1365, 0.119304, 0.110853, 0.107583, 0.10817, 0.112355, 0.27484, 0.099926, 0.122725, 0.104716, 0.06208, 0.096109, 0.10484, 0.092601, 0.117441, 0.111914, 0.117777, 0.085817]"
Cc1nn(-c2ccccc2Br)nc1N,"[-0.365839, 0.125648, -0.345144, 0.240911, 0.095468, -0.147948, -0.084328, -0.092772, -0.127252, 0.042692, -0.113208, -0.384299, 0.281309, -0.65628, 0.135932, 0.126441, 0.128421, 0.123613, 0.11447, 0.113923, 0.123533, 0.332013, 0.332696]"
COC(=O)N(C)c1cnccc1I,"[-0.11712, -0.265685, 0.658818, -0.594353, -0.22834, -0.204656, 0.111363, 0.043418, -0.326403, 0.106964, -0.160356, 0.031433, -0.047511, 0.110149, 0.101622, 0.105302, 0.116914, 0.116179, 0.103166, 0.109323, 0.095756, 0.134017]"
[S@]1(=O)(c2cc(-c3cc(C#N)ccc3)ccc2)=NC(=O)[C@H](C)N1,"[1.074732, -0.517524, -0.092489, -0.118494, 0.069767, 0.064176, -0.151915, 0.056613, 0.277409, -0.442189, -0.105239, -0.07636, -0.111725, -0.094473, -0.070841, -0.079513, -0.644566, 0.540191, -0.53844, 0.109645, -0.377283, -0.541763, 0.132671, 0.131904, 0.124723, 0.121053, 0.11968, 0.117812, 0.124301, 0.123299, 0.081734, 0.119702, 0.131665, 0.114912, 0.326828]"
CC1CC1C(=O)Nc1cccc(C(=O)N2CCCS2(=O)=O)c1,"[-0.343822, 0.050536, -0.246282, -0.206998, 0.567017, -0.534221, -0.432916, 0.261306, -0.194685, -0.064471, -0.146311, -0.012923, 0.534267, -0.520404, -0.344311, -0.013257, -0.123725, -0.30506, 1.206271, -0.571616, -0.56876, -0.232085, 0.106163, 0.108383, 0.108926, 0.082486, 0.120688, 0.120577, 0.111495, 0.306245, 0.132234, 0.112263, 0.115679, 0.076231, 0.091472, 0.094239, 0.110459, 0.150997, 0.15993, 0.133982]"
N=C(Nc1ccc(Cl)cc1)c1cnn(-c2ccccc2)c1N,"[-0.728881, 0.48013, -0.435037, 0.238404, -0.185054, -0.141847, 0.129207, -0.152292, -0.140751, -0.181928, -0.277475, -0.014727, -0.328836, 0.027267, 0.162341, -0.180655, -0.079743, -0.109837, -0.076084, -0.166739, 0.343285, -0.643591, 0.301752, 0.304108, 0.12445, 0.126056, 0.126884, 0.129952, 0.122153, 0.123928, 0.107804, 0.107428, 0.110915, 0.122845, 0.335293, 0.319273]"
Cc1nc(N)c2sc(C)c(Br)c2n1,"[-0.431969, 0.490717, -0.533213, 0.467683, -0.650023, -0.216905, 0.030264, 0.086605, -0.363562, -0.062608, -0.071287, 0.217953, -0.484593, 0.137177, 0.140355, 0.134196, 0.342554, 0.350228, 0.139159, 0.139238, 0.13803]"
CC(=O)N1C=C(O)N(C)C(=O)C=C1c1ccccc1,"[-0.476255, 0.5914, -0.554503, -0.162258, -0.292288, 0.353651, -0.490832, -0.161562, -0.199064, 0.544685, -0.5445, -0.349393, 0.195757, 0.021272, -0.120807, -0.089492, -0.094404, -0.088718, -0.12085, 0.146989, 0.148354, 0.155095, 0.127762, 0.413955, 0.120122, 0.11078, 0.116002, 0.153661, 0.108882, 0.108376, 0.107358, 0.108337, 0.112491]"
CCCNC(C)(C(N)=O)c1cccc2ccccc12,"[-0.321107, -0.106074, 0.019115, -0.476798, 0.147092, -0.397831, 0.565829, -0.686679, -0.587697, -0.000747, -0.13385, -0.088472, -0.150081, 0.066931, -0.140391, -0.104265, -0.094632, -0.141464, 0.035703, 0.099844, 0.100092, 0.094625, 0.068971, 0.065974, 0.060021, 0.047543, 0.246773, 0.134977, 0.12362, 0.122949, 0.33108, 0.359606, 0.114463, 0.103689, 0.107867, 0.108401, 0.105667, 0.105652, 0.093606]"
CC(C)C(C(=O)O)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S,"[-0.36613, 0.096399, -0.365359, -0.033797, 0.630098, -0.554719, -0.522775, -0.140296, 0.497793, -0.460366, -0.11076, -0.071068, 0.072252, -0.102025, -0.221319, 0.308418, -0.163816, -0.222109, -0.102197, 0.026146, 0.175705, -0.300879, 0.111277, 0.109165, 0.106897, 0.067976, 0.105158, 0.100731, 0.112316, 0.118877, 0.428273, 0.13391, 0.121987, 0.146089, 0.147948, 0.120201]"
Cc1scc(CN)c1-c1ccc2c(c1)C(C)(C)C(=O)N2,"[-0.351194, 0.044553, 0.018744, -0.260752, 0.035391, 0.059476, -0.667003, -0.073422, 0.059645, -0.113458, -0.203377, 0.181458, -0.042406, -0.161781, 0.090737, -0.365043, -0.366239, 0.531718, -0.541625, -0.431071, 0.123043, 0.121447, 0.124419, 0.151866, 0.041297, 0.058243, 0.274015, 0.279534, 0.093206, 0.123938, 0.113642, 0.120435, 0.116804, 0.118557, 0.120399, 0.117288, 0.118761, 0.338755]"
O=C(O)c1ncn2c1CSc1cc(Cl)ccc1-2,"[-0.541477, 0.640697, -0.551069, -0.059815, -0.371931, 0.115247, -0.040817, 0.132509, -0.205197, -0.037786, 0.004692, -0.188434, 0.161546, -0.120916, -0.150728, -0.13658, 0.120565, 0.419366, 0.123055, 0.129834, 0.151472, 0.142176, 0.134132, 0.129459]"
COCc1oc2c(c1CCC(=O)O)CC(C)CC2,"[-0.133704, -0.254179, -0.006066, 0.089172, -0.199922, 0.172522, -0.103275, -0.069536, -0.109667, -0.306329, 0.698687, -0.528589, -0.566731, -0.165675, 0.083766, -0.365761, -0.149656, -0.193931, 0.072006, 0.08157, 0.100004, 0.087496, 0.066803, 0.092352, 0.084791, 0.119213, 0.126046, 0.413336, 0.086442, 0.077229, 0.04859, 0.102802, 0.102845, 0.101915, 0.078889, 0.075497, 0.099466, 0.091585]"
O=C(OC)C1(C(=O)OC)C(c2ccccc2)C1C(=O)c1ccccc1,"[-0.510717, 0.590868, -0.238029, -0.127136, -0.174236, 0.594669, -0.518852, -0.249701, -0.125034, -0.066163, 0.08005, -0.132275, -0.090413, -0.103249, -0.093705, -0.142903, -0.178923, 0.441598, -0.434274, -0.028536, -0.099608, -0.096124, -0.076688, -0.093369, -0.106985, 0.104713, 0.112428, 0.109394, 0.108731, 0.105705, 0.107781, 0.118461, 0.117313, 0.1072, 0.103513, 0.105297, 0.099247, 0.133606, 0.115076, 0.112016, 0.105883, 0.110873, 0.102496]"
COC(=O)c1cc(Br)n(C(=O)OC(C)(C)C)c1,"[-0.127506, -0.244827, 0.583677, -0.543652, -0.120811, -0.237899, 0.133015, -0.065243, -0.119135, 0.700244, -0.530078, -0.339881, 0.461584, -0.43889, -0.44176, -0.425547, -0.019873, 0.109285, 0.104231, 0.103504, 0.156712, 0.132976, 0.130068, 0.129309, 0.130466, 0.134435, 0.130539, 0.127354, 0.125138, 0.1247, 0.137865]"
O=C1COCC2(c3cc(Cl)ccc3Cl)NCCN12,"[-0.552251, 0.501651, -0.077989, -0.244421, -0.03755, 0.275476, -0.042868, -0.176206, 0.157142, -0.13384, -0.136777, -0.131422, 0.110367, -0.109088, -0.476714, 0.003018, -0.025757, -0.241466, 0.083998, 0.118912, 0.063818, 0.104607, 0.124394, 0.13484, 0.137074, 0.26091, 0.06829, 0.063152, 0.103054, 0.075642]"
CC1CCCN(C(=O)Nc2cnn(-c3ncccn3)c2)C1CO,"[-0.362589, 0.03552, -0.151151, -0.144728, -0.010269, -0.266824, 0.614809, -0.559965, -0.437238, 0.167063, -0.063873, -0.279151, 0.094176, 0.450345, -0.425858, 0.164245, -0.227268, 0.160975, -0.415177, -0.195203, 0.0557, 0.078668, -0.583247, 0.104891, 0.110523, 0.108766, 0.055487, 0.074, 0.075861, 0.087262, 0.074777, 0.059059, 0.076397, 0.323052, 0.139653, 0.094924, 0.135858, 0.102873, 0.145218, 0.066856, 0.043483, 0.063035, 0.359066]"
OC(CN1CCNCC1)c1c2ccccc2cc2ccccc12,"[-0.531249, 0.193174, -0.122247, -0.184714, -0.056905, -0.00456, -0.437191, -0.009733, -0.050545, -0.038579, 0.037236, -0.137519, -0.105094, -0.099943, -0.146577, 0.068361, -0.196003, 0.070468, -0.14081, -0.102684, -0.096162, -0.144096, 0.021946, 0.338153, 0.030915, 0.072725, 0.084814, 0.054687, 0.077964, 0.070619, 0.038182, 0.251055, 0.041407, 0.072081, 0.075093, 0.053062, 0.107675, 0.103882, 0.103429, 0.107607, 0.113354, 0.109195, 0.105239, 0.10627, 0.096014]"
Cn1c(Cl)cnc1C(O)(c1ccccc1)c1ccccc1,"[-0.213133, -0.024966, 0.105868, -0.081925, -0.10847, -0.408178, 0.172039, 0.215668, -0.53892, 0.005905, -0.114273, -0.095547, -0.102321, -0.09271, -0.135214, 0.027421, -0.134426, -0.090812, -0.103071, -0.095316, -0.110905, 0.118079, 0.11671, 0.121761, 0.13756, 0.376144, 0.112324, 0.105767, 0.103254, 0.104364, 0.10318, 0.100969, 0.102195, 0.103425, 0.10523, 0.112328]"
Clc1cncc(Cl)c1I,"[-0.076113, 0.091735, 0.033672, -0.279554, 0.034548, 0.093351, -0.076925, -0.041083, -0.005254, 0.113148, 0.112476]"
O=C(O)[C@@]12C[C@@H]3C[C@@H](C[C@@](n4cnc(Br)n4)(C3)C1)C2,"[-0.556599, 0.64463, -0.54955, 0.033739, -0.20375, 0.0526, -0.195655, 0.052661, -0.232341, 0.214978, 0.107717, 0.110333, -0.446055, 0.291533, -0.061606, -0.34658, -0.245839, -0.255998, -0.204895, 0.427361, 0.090384, 0.090543, 0.062296, 0.080782, 0.079434, 0.064875, 0.093238, 0.09673, 0.132033, 0.100932, 0.09139, 0.106749, 0.094373, 0.090289, 0.089271]"
CC(C)(C)OC(=O)N1CCN(C2=c3ccccc3=NC2)CC1,"[-0.421497, 0.453582, -0.434964, -0.437746, -0.357714, 0.668008, -0.595176, -0.244867, -0.034573, -0.057585, -0.055816, 0.15405, -0.143203, -0.102139, -0.163882, -0.058518, -0.196781, 0.249629, -0.524681, -0.076737, -0.042504, -0.040804, 0.120651, 0.122188, 0.121643, 0.127817, 0.12732, 0.122307, 0.124496, 0.128026, 0.121296, 0.078854, 0.103026, 0.085108, 0.1035, 0.085315, 0.100207, 0.099129, 0.115526, 0.10886, 0.113294, 0.084565, 0.097196, 0.076243, 0.097351]"
Clc1c(CS(=O)(=O)C2C(C(=O)OC)=CCCC2)ccc(F)c1,"[-0.091155, 0.136765, 0.040839, -0.341655, 1.07925, -0.578484, -0.579805, -0.135801, -0.110064, 0.576393, -0.542086, -0.25856, -0.12128, -0.046239, -0.127938, -0.112103, -0.150893, -0.086973, -0.234082, 0.32784, -0.157268, -0.289623, 0.143148, 0.161814, 0.1208, 0.108077, 0.109683, 0.100023, 0.112378, 0.097399, 0.086405, 0.077019, 0.081244, 0.087514, 0.080104, 0.126517, 0.14829, 0.162505]"
COc1c(C2CCCN2CCS(=O)c2ccccc2)c(C)nn1C,"[-0.124395, -0.22909, 0.204292, -0.249097, 0.143742, -0.179736, -0.145179, -0.029998, -0.227848, -0.031841, -0.271926, 0.53099, -0.613802, -0.039608, -0.117484, -0.088311, -0.086624, -0.087429, -0.096998, 0.210384, -0.373356, -0.413408, 0.109022, -0.234107, 0.093578, 0.110938, 0.095784, 0.053374, 0.0821, 0.076569, 0.070388, 0.072159, 0.051641, 0.075894, 0.053051, 0.069902, 0.129772, 0.123916, 0.108728, 0.11058, 0.107574, 0.109104, 0.119526, 0.120084, 0.118743, 0.131133, 0.10719, 0.121886, 0.128193]"
ClCc1cc2c(cc1)C(=O)c1c(cccc1)C2=O,"[-0.184377, -0.073306, 0.104465, -0.132623, -0.036415, -0.046642, -0.077417, -0.117812, 0.399405, -0.448875, -0.047423, -0.043961, -0.081584, -0.071418, -0.069642, -0.085194, 0.394614, -0.442815, 0.11843, 0.119578, 0.124069, 0.120719, 0.122931, 0.113289, 0.112606, 0.112143, 0.117255]"
COC1(C(Cl)(Cl)Cl)OC(=O)c2ccccc21,"[-0.127304, -0.245125, 0.317126, 0.197909, -0.085568, -0.071017, -0.093316, -0.341672, 0.585194, -0.477738, -0.088777, -0.057243, -0.08492, -0.053722, -0.105292, -0.042485, 0.116054, 0.096541, 0.085188, 0.127576, 0.11719, 0.11781, 0.113589]"
NC1C(OCc2ccccc2)OC(CO)C(O)C1O,"[-0.695825, 0.046622, 0.306993, -0.328209, 0.033035, 0.061209, -0.15244, -0.091444, -0.112327, -0.090654, -0.144989, -0.3484, 0.11377, 0.049498, -0.546369, 0.132876, -0.548995, 0.122563, -0.554858, 0.280828, 0.287544, 0.066231, 0.036018, 0.085589, 0.056227, 0.109455, 0.103801, 0.102067, 0.104315, 0.10755, 0.064479, 0.081877, 0.05254, 0.3524, 0.04856, 0.376718, 0.050637, 0.381107]"
S(=O)(=O)(CCOCn1c(C=NO)[n+](C)cc1)CC,"[1.126307, -0.609922, -0.621688, -0.352154, 0.085229, -0.268289, 0.141055, -0.051086, 0.228518, -0.065322, -0.07209, -0.345364, 0.061188, -0.226042, -0.06338, -0.063829, -0.256022, -0.31223, 0.158784, 0.155743, 0.080848, 0.098291, 0.095653, 0.10048, 0.148646, 0.39876, 0.137642, 0.145975, 0.129236, 0.169907, 0.166751, 0.158182, 0.150553, 0.113656, 0.135647, 0.120366]"
CCC(C)c1nc(Cl)n(-c2nc(C)cc(C)n2)n1,"[-0.325359, -0.095282, 0.00193, -0.349628, 0.332982, -0.492821, 0.339948, -0.043736, -0.005917, 0.480922, -0.468451, 0.385059, -0.409263, -0.329302, 0.386589, -0.409137, -0.469455, -0.353584, 0.099652, 0.103268, 0.099379, 0.07077, 0.075666, 0.080072, 0.109537, 0.113005, 0.111211, 0.137391, 0.137029, 0.13615, 0.141046, 0.136621, 0.136384, 0.137322]"
COc1ccc(N2CC(NC(=O)c3c(F)cccc3F)CC2=O)cc1,"[-0.131849, -0.220109, 0.248425, -0.22747, -0.153762, 0.157605, -0.163195, -0.085797, 0.184915, -0.447346, 0.568873, -0.542762, -0.289289, 0.310194, -0.14041, -0.255123, -0.018172, -0.254516, 0.302415, -0.14657, -0.326418, 0.521407, -0.549445, -0.173155, -0.20545, 0.095059, 0.094686, 0.108822, 0.122092, 0.12558, 0.088008, 0.085814, 0.079503, 0.305735, 0.148092, 0.118679, 0.147278, 0.134475, 0.135989, 0.114832, 0.132364]"
S1c2nnc(C)n2N(C(=O)C)C(c2ccccc2)=C1C(=O)C,"[0.06389, 0.153711, -0.280601, -0.312197, 0.319893, -0.415016, -0.021907, -0.12385, 0.578983, -0.484911, -0.475976, 0.07374, 0.024514, -0.121057, -0.092294, -0.085958, -0.083753, -0.126334, -0.171157, 0.540876, -0.444238, -0.476267, 0.141781, 0.151156, 0.158404, 0.161937, 0.157861, 0.163235, 0.109293, 0.112462, 0.105781, 0.110754, 0.115861, 0.157811, 0.160498, 0.153074]"
CC(C)(C)OC(=O)Nc1ccnc(Cl)c1C(=O)O,"[-0.439877, 0.45883, -0.442724, -0.424214, -0.353651, 0.745669, -0.568021, -0.457625, 0.328237, -0.268533, 0.152062, -0.400419, 0.31481, -0.101442, -0.278104, 0.675019, -0.54543, -0.528743, 0.12547, 0.128729, 0.130629, 0.129512, 0.131572, 0.125673, 0.124409, 0.12672, 0.124789, 0.320693, 0.138715, 0.099325, 0.427921]"
O1c2n[nH]c(CCC)c2C(C2CCCCC2)C(C#N)=C1N,"[-0.228272, 0.276045, -0.369412, -0.163728, 0.157929, -0.187143, -0.072416, -0.326257, -0.207579, 0.027925, 0.005237, -0.152432, -0.119603, -0.123121, -0.1201, -0.158277, -0.277778, 0.296691, -0.509004, 0.451921, -0.662766, 0.307968, 0.09613, 0.096943, 0.065562, 0.068943, 0.101665, 0.101046, 0.101241, 0.062184, 0.056576, 0.066899, 0.073831, 0.065218, 0.068022, 0.06096, 0.061351, 0.061577, 0.069667, 0.072604, 0.076565, 0.361633, 0.365555]"
CCC(C)(CNC(=O)NCc1csc(C)n1)N1CCOCC1,"[-0.321395, -0.146286, 0.228605, -0.402519, -0.041908, -0.436986, 0.667949, -0.636227, -0.472655, -0.024338, 0.181305, -0.281389, 0.027579, 0.27004, -0.395263, -0.406541, -0.267351, -0.071511, 0.042304, -0.308491, 0.051289, -0.07271, 0.106717, 0.097193, 0.093661, 0.077008, 0.07957, 0.110153, 0.127724, 0.116892, 0.070161, 0.070776, 0.262799, 0.298882, 0.099141, 0.086028, 0.162647, 0.147031, 0.139578, 0.142331, 0.061745, 0.091, 0.049717, 0.068559, 0.070885, 0.051045, 0.072689, 0.062565]"
CC(NC(=O)CCCc1cc(Cl)sc1Cl)C(N)=O,"[-0.37786, 0.089083, -0.444976, 0.578832, -0.571496, -0.267165, -0.101, -0.155047, 0.059735, -0.229471, 0.056118, -0.061987, 0.047352, -0.018616, -0.051829, 0.586233, -0.707484, -0.581817, 0.123598, 0.120243, 0.118724, 0.08298, 0.295037, 0.116299, 0.108554, 0.071625, 0.08071, 0.082085, 0.097016, 0.152403, 0.350216, 0.351904]"
CNC(=O)C(C#N)=c1sc(=Cc2ccccc2)c(=O)n1CCOC,"[-0.174545, -0.359299, 0.547454, -0.559822, -0.230913, 0.29096, -0.450358, 0.151178, 0.034664, -0.110881, -0.081869, 0.096683, -0.141083, -0.091611, -0.092299, -0.087349, -0.13679, 0.495233, -0.475784, -0.136979, -0.062408, 0.029832, -0.245342, -0.133885, 0.100511, 0.096328, 0.117908, 0.309527, 0.134489, 0.115533, 0.109488, 0.105122, 0.110026, 0.110019, 0.112209, 0.095969, 0.078932, 0.060469, 0.098941, 0.08417, 0.085569]"
Cc1nc(Cc2ncncc2Br)cs1,"[-0.390002, 0.269196, -0.431521, 0.226317, -0.251678, 0.276961, -0.393637, 0.253294, -0.354295, 0.099833, -0.04415, -0.054398, -0.275583, 0.021434, 0.138966, 0.138506, 0.146002, 0.126998, 0.13121, 0.087362, 0.109688, 0.169497]"
O=C1NC=NC2C1N=CN2C1OC(CO)C(O)C1O,"[-0.532884, 0.572659, -0.413694, 0.268472, -0.450739, 0.23152, -0.032645, -0.45618, 0.196703, -0.241333, 0.245887, -0.337064, 0.10851, 0.06283, -0.552615, 0.138401, -0.567871, 0.129474, -0.565514, 0.334229, 0.090918, 0.064307, 0.106186, 0.113774, 0.046584, 0.052879, 0.056599, 0.057248, 0.38216, 0.054089, 0.379031, 0.064063, 0.394016]"
O=C(O[C@H]1[C@H](O)C=C[C@@H]1O)c1c(O)ccc2c1cc(OC)cc2C,"[-0.521326, 0.628054, -0.309144, 0.063225, 0.218904, -0.565803, -0.19539, -0.139113, 0.194117, -0.572754, -0.257078, 0.33326, -0.476717, -0.256431, -0.076315, -0.041139, 0.105667, -0.30789, 0.284204, -0.20733, -0.130336, -0.309361, 0.155964, -0.375843, 0.078332, 0.071043, 0.374853, 0.127908, 0.126559, 0.046348, 0.370223, 0.40346, 0.13266, 0.105767, 0.130008, 0.097674, 0.095957, 0.109135, 0.12169, 0.121016, 0.124603, 0.121338]"
CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@H](c1nc(C3CC3)no1)C2,"[-0.424197, 0.450138, -0.434786, -0.435564, -0.359267, 0.690227, -0.579575, -0.324702, 0.13176, -0.184887, -0.183519, 0.104226, -0.106946, 0.386959, -0.477472, 0.329641, -0.078724, -0.21283, -0.212136, -0.309531, -0.099609, -0.193162, 0.122902, 0.121202, 0.120498, 0.126167, 0.11953, 0.124181, 0.126423, 0.12161, 0.126847, 0.075292, 0.084662, 0.088309, 0.088265, 0.094584, 0.085007, 0.111576, 0.112451, 0.121199, 0.120236, 0.120142, 0.12067, 0.097146, 0.095054]"
FCC(=O)NCCc1c2c(ccc(OC)c2)ccc1,"[-0.172475, -0.011797, 0.523009, -0.585345, -0.414684, 0.024026, -0.188367, 0.059834, 0.035706, 0.046583, -0.104763, -0.229912, 0.26806, -0.2131, -0.132656, -0.286079, -0.152618, -0.108719, -0.156268, 0.096327, 0.08683, 0.313366, 0.063625, 0.070629, 0.096239, 0.096268, 0.10894, 0.12301, 0.095708, 0.095757, 0.109972, 0.125893, 0.108885, 0.105071, 0.103044]"
COCC1CN(S(=O)(=O)N(C)C)Cc2ncn(C)c21,"[-0.137377, -0.247599, 0.038661, -0.047711, -0.046157, -0.302286, 1.171539, -0.573701, -0.57667, -0.228109, -0.2118, -0.211724, -0.043445, 0.094534, -0.460241, 0.05885, 0.036802, -0.225383, -0.007827, 0.082548, 0.101675, 0.078618, 0.057768, 0.053338, 0.083403, 0.099875, 0.073664, 0.095781, 0.106179, 0.120807, 0.117219, 0.096455, 0.117555, 0.095741, 0.079026, 0.114616, 0.110194, 0.118521, 0.116659]"
O=C1c2c(cc(OC)cc2)/C=C\N=C/c2c(ccc(O)c2)C1,"[-0.47955, 0.464928, -0.122674, 0.136697, -0.267385, 0.281207, -0.209764, -0.133544, -0.248066, -0.065176, -0.234673, 0.051198, -0.290962, 0.141202, 0.018974, 0.061464, -0.113006, -0.248466, 0.327666, -0.503613, -0.25863, -0.295529, 0.132842, 0.112327, 0.099547, 0.095178, 0.124876, 0.113839, 0.113767, 0.101678, 0.084839, 0.109838, 0.128834, 0.401436, 0.137381, 0.132433, 0.098884]"
CSc1cncc(OC2CC2)c1I,"[-0.342248, -0.06466, 0.007033, 0.031543, -0.297392, -0.033116, 0.202279, -0.233346, 0.160693, -0.272212, -0.253889, -0.051973, -0.056015, 0.131843, 0.150758, 0.132401, 0.096782, 0.104615, 0.075239, 0.127467, 0.1319, 0.119233, 0.133066]"
O=C(OC1CC2[N+](C)(C)C(C1)CC2)n1c2c([nH]c1=O)cccc2,"[-0.527451, 0.705467, -0.328046, 0.215121, -0.276909, 0.10495, 0.161531, -0.264977, -0.262466, 0.103812, -0.257424, -0.187481, -0.184794, -0.280423, 0.105438, 0.164605, -0.435513, 0.649841, -0.538667, -0.190771, -0.091164, -0.115959, -0.171627, 0.068531, 0.133484, 0.112416, 0.094626, 0.143017, 0.146944, 0.147529, 0.138791, 0.149325, 0.14919, 0.091804, 0.131081, 0.109205, 0.102275, 0.117926, 0.101621, 0.12082, 0.368692, 0.136654, 0.11282, 0.111942, 0.114214]"
Nc1cc2c(cnn2OCc2ccccc2)cc1O,"[-0.637842, 0.214308, -0.28377, 0.065953, -0.027459, 0.006254, -0.343637, 0.125174, -0.203523, 0.005871, 0.076066, -0.139857, -0.092305, -0.110673, -0.092653, -0.15349, -0.266272, 0.2024, -0.495147, 0.328203, 0.328066, 0.141198, 0.125912, 0.081644, 0.070464, 0.113612, 0.104307, 0.103381, 0.100466, 0.109517, 0.137664, 0.406169]"
CN1CCN(CC2(Cn3ccnc3-c3cccnc3)CC2)CC1,"[-0.233056, -0.175443, -0.055429, -0.053792, -0.193344, -0.088444, 0.112722, -0.084324, -0.00101, -0.12037, -0.051502, -0.447688, 0.221223, -0.019698, -0.08232, -0.139583, 0.088667, -0.338446, 0.073676, -0.264024, -0.25703, -0.057254, -0.052983, 0.098161, 0.099002, 0.071963, 0.077631, 0.061736, 0.051778, 0.068894, 0.055422, 0.069156, 0.092871, 0.086773, 0.123257, 0.116937, 0.122573, 0.121349, 0.086696, 0.09539, 0.116031, 0.116087, 0.104586, 0.1217, 0.063452, 0.076984, 0.067492, 0.053533]"
CCn1nnc(NCc2ccc(CC(C)C)s2)n1,"[-0.3499, -0.009833, 0.252885, -0.1429, -0.34856, 0.423636, -0.409668, 0.010004, -0.009611, -0.173453, -0.190776, 0.050157, -0.193905, 0.133094, -0.367009, -0.363871, 0.002899, -0.437583, 0.123263, 0.11756, 0.117755, 0.101909, 0.097427, 0.296573, 0.08781, 0.083153, 0.128417, 0.129215, 0.097317, 0.089613, 0.040088, 0.104172, 0.104179, 0.101244, 0.097343, 0.104204, 0.103151]"
Cn1cccc1C(C#N)C1CCN(Cc2ccccc2)CC1,"[-0.224791, 0.055181, -0.11984, -0.209018, -0.248239, 0.070923, -0.080267, 0.314307, -0.464257, 0.020981, -0.182165, -0.021481, -0.191926, -0.077958, 0.087483, -0.15982, -0.097376, -0.113354, -0.099104, -0.138745, -0.017683, -0.179211, 0.108483, 0.110133, 0.128321, 0.113713, 0.126628, 0.130466, 0.106359, 0.063568, 0.086921, 0.08261, 0.053964, 0.048705, 0.08091, 0.05443, 0.104758, 0.101571, 0.101355, 0.102022, 0.099953, 0.042188, 0.069136, 0.08053, 0.079635]"
O=c1c2c(oc3c(O)c(O)ccc13)c1c(cc2O)OC(C)C1(C)C,"[-0.492885, 0.425303, -0.288863, 0.256168, -0.183005, 0.132383, 0.068859, -0.471159, 0.243745, -0.46312, -0.228113, -0.078208, -0.158441, -0.231074, 0.28838, -0.406578, 0.3714, -0.463406, -0.261672, 0.211333, -0.397956, 0.176167, -0.390059, -0.377772, 0.399557, 0.399377, 0.140394, 0.114319, 0.155977, 0.410165, 0.050047, 0.12376, 0.123956, 0.123724, 0.115578, 0.109977, 0.115882, 0.112825, 0.11379, 0.109246]"
O=C(O)c1sccc1SCc1ccsc1,"[-0.508022, 0.67326, -0.538569, -0.242484, 0.130943, -0.168475, -0.143211, 0.030831, -0.07037, -0.178282, 0.106889, -0.170793, -0.188816, 0.106537, -0.250664, 0.422947, 0.162731, 0.139603, 0.126514, 0.109245, 0.134845, 0.153432, 0.16191]"
CCOC(=O)c1snnc1-c1ccccc1Cl,"[-0.38044, 0.129208, -0.29781, 0.594541, -0.491889, -0.190218, 0.206247, -0.157988, -0.123786, 0.135674, -0.015628, -0.096545, -0.094825, -0.061488, -0.15248, 0.115977, -0.093485, 0.11261, 0.125822, 0.118506, 0.076155, 0.070905, 0.119699, 0.110769, 0.111421, 0.129048]"
CN(Cc1nc2ccccc2[nH]c1=O)C1CCc2ccccc21,"[-0.224575, -0.178598, -0.102457, 0.142467, -0.325648, 0.11921, -0.140383, -0.119387, -0.067796, -0.201155, 0.177015, -0.35923, 0.47324, -0.548613, 0.090195, -0.176826, -0.166825, 0.074746, -0.158932, -0.104396, -0.114604, -0.134561, -0.006521, 0.101486, 0.101995, 0.076224, 0.094606, 0.070332, 0.125859, 0.11136, 0.110876, 0.12523, 0.334665, 0.056798, 0.082078, 0.082316, 0.080911, 0.084473, 0.107655, 0.100922, 0.101179, 0.104671]"
O=c1n(C)c(=O)c(N=CC(=O)OCC)c(N)n1C,"[-0.554213, 0.579982, -0.208614, -0.197086, 0.467195, -0.510759, -0.175028, -0.213781, -0.074511, 0.557605, -0.549999, -0.296594, 0.126028, -0.368064, 0.38337, -0.619706, -0.156214, -0.215806, 0.11401, 0.119926, 0.123001, 0.109095, 0.06548, 0.064626, 0.11552, 0.114704, 0.115683, 0.356422, 0.348061, 0.118718, 0.142288, 0.118664]"
C=C[C@@H](C)[C@@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)OC,"[-0.326668, -0.058341, 0.032947, -0.36016, -0.007761, -0.44071, 0.5857, -0.574516, -0.266987, -0.099449, 0.212048, -0.386876, -0.349319, 0.164098, -0.20143, -0.119118, -0.133984, -0.134617, -0.036411, 0.560693, -0.519503, -0.255765, -0.119698, 0.135741, 0.133974, 0.099546, 0.068632, 0.117825, 0.110469, 0.112031, 0.092718, 0.299929, 0.123368, 0.109955, 0.124333, 0.131594, 0.130456, 0.314017, 0.11816, 0.098643, 0.097814, 0.096526, 0.106551, 0.111872, 0.101671]"
Cn1cnc(S(=O)(=O)NC(C(N)=O)c2ccccc2)c1Cl,"[-0.227641, 0.015458, 0.114104, -0.356652, -0.117685, 1.19628, -0.587348, -0.575162, -0.563068, 0.027681, 0.573742, -0.686742, -0.572778, 0.065492, -0.1203, -0.100869, -0.101668, -0.100175, -0.144254, 0.134697, -0.023318, 0.125723, 0.126142, 0.141929, 0.130248, 0.314844, 0.104576, 0.34812, 0.325272, 0.109084, 0.105305, 0.102215, 0.104534, 0.112215]"
CC(C)c1c(OC(=O)C(C)(C)C)cn2ncnc(O)c12,"[-0.363073, 0.121866, -0.363145, -0.093668, 0.160502, -0.243411, 0.569926, -0.479936, 0.143096, -0.37954, -0.381576, -0.374121, -0.209436, 0.222579, -0.332427, 0.215997, -0.522278, 0.472343, -0.467705, -0.104296, 0.104186, 0.104667, 0.107033, 0.058648, 0.104821, 0.105831, 0.103535, 0.121418, 0.117831, 0.109892, 0.112377, 0.116944, 0.114798, 0.117166, 0.113022, 0.12283, 0.156736, 0.100083, 0.416487]"
O=c1nc(N(c2ccccc2)c2ccccc2)[nH]c(=O)[nH]1,"[-0.582364, 0.729732, -0.607403, 0.546639, -0.225638, 0.19245, -0.174845, -0.081375, -0.10659, -0.081132, -0.16181, 0.165107, -0.165148, -0.07687, -0.09505, -0.078016, -0.173237, -0.493388, 0.729564, -0.594086, -0.537417, 0.117786, 0.109269, 0.105505, 0.110889, 0.124351, 0.132294, 0.113098, 0.107819, 0.114306, 0.131535, 0.340274, 0.363749]"
O=C(N1CCCCC1)C(O)(c1c[nH]c2ccccc12)C(F)(F)F,"[-0.548435, 0.408539, -0.152686, -0.010284, -0.148056, -0.120243, -0.144002, -0.025783, 0.055726, -0.479696, -0.124841, -0.021415, -0.274512, 0.162949, -0.203995, -0.10593, -0.132727, -0.126833, -0.007658, 0.69902, -0.241506, -0.237503, -0.244028, 0.069205, 0.086945, 0.076189, 0.085965, 0.0674, 0.067673, 0.075911, 0.085664, 0.060494, 0.080673, 0.390283, 0.124047, 0.315009, 0.121538, 0.102396, 0.100579, 0.113932]"
Cc1cc(C)n2nc(C)c(C(=O)N3CCCS3(=O)=O)c2n1,"[-0.414127, 0.365727, -0.343517, 0.290226, -0.404644, 0.076543, -0.376183, 0.286191, -0.389327, -0.325506, 0.573582, -0.538795, -0.336801, -0.009027, -0.124494, -0.306782, 1.212332, -0.583129, -0.584154, 0.269111, -0.424971, 0.141558, 0.138193, 0.130553, 0.145624, 0.146642, 0.14594, 0.146335, 0.142544, 0.137203, 0.136033, 0.068553, 0.088797, 0.108502, 0.094192, 0.163058, 0.154014]"
c1ccc2c(c1)nnn2Cc1cnnn1Cn1nnc2ccccc12,"[-0.103771, -0.074037, -0.164856, 0.065157, 0.108082, -0.126718, -0.260684, -0.113555, 0.072905, -0.093113, 0.070123, -0.102102, -0.200782, -0.131523, 0.043574, 0.023238, 0.024284, -0.096222, -0.236527, 0.1106, -0.124075, -0.103023, -0.071077, -0.169055, 0.072811, 0.112568, 0.114335, 0.112154, 0.130688, 0.134014, 0.098503, 0.153848, 0.1146, 0.1346, 0.132298, 0.114918, 0.115206, 0.112613]"
COC(=O)C1NS(=O)(=O)c2cscc2C1=O,"[-0.12614, -0.244043, 0.587163, -0.501622, -0.055184, -0.554731, 1.18357, -0.556891, -0.552414, -0.136712, -0.165877, 0.208162, -0.158485, -0.052915, 0.412447, -0.434991, 0.110645, 0.118482, 0.108949, 0.123864, 0.332926, 0.17577, 0.178029]"
NS(=O)(=O)c1cc(F)c(Br)c(F)c1,"[-0.804819, 1.226606, -0.585176, -0.585052, -0.047174, -0.220157, 0.299064, -0.131947, -0.130361, -0.022797, 0.298226, -0.131955, -0.222611, 0.36505, 0.365799, 0.161868, 0.165436]"
Cc1c(C(=O)O)n(CC(C)(C)C)c2ccc(F)cc2c1=O,"[-0.346789, -0.046903, -0.000886, 0.634712, -0.514352, -0.525528, -0.058331, -0.102763, 0.249518, -0.385078, -0.390501, -0.393038, 0.148712, -0.141915, -0.190521, 0.288218, -0.163804, -0.224105, -0.083329, 0.365344, -0.514919, 0.124889, 0.127802, 0.116433, 0.428802, 0.088803, 0.092371, 0.110159, 0.108714, 0.116708, 0.116394, 0.1057, 0.109944, 0.116443, 0.11418, 0.108161, 0.115626, 0.146669, 0.148459]"
Cc1ccn2c(NC(=O)CC3C=CCC3)nnc2c1,"[-0.372453, 0.186792, -0.213257, 0.024677, -0.098714, 0.378784, -0.463643, 0.600279, -0.501736, -0.311661, 0.067299, -0.164543, -0.120428, -0.115727, -0.152051, -0.304074, -0.331592, 0.269726, -0.248465, 0.124512, 0.124426, 0.124702, 0.132174, 0.112155, 0.312353, 0.120693, 0.11181, 0.058095, 0.109564, 0.10313, 0.073803, 0.070145, 0.072006, 0.073505, 0.147714]"
Nc1ncnc2c1c(-c1ccccc1)cn2[C@H]1CN[C@@H](CO)C1,"[-0.641522, 0.471478, -0.529862, 0.269086, -0.493849, 0.287726, -0.241047, -0.02493, 0.079022, -0.14656, -0.092071, -0.10589, -0.094411, -0.14238, -0.1203, -0.060191, 0.126435, -0.047378, -0.450017, 0.115377, 0.057393, -0.557041, -0.240205, 0.323506, 0.344862, 0.072285, 0.107955, 0.103594, 0.103451, 0.106291, 0.107821, 0.115006, 0.067128, 0.066006, 0.088552, 0.257691, 0.05644, 0.075108, 0.04307, 0.351283, 0.095257, 0.095827]"
S(=O)(=O)(N1CCCCCC1)c1c[nH]c(=S)cc1,"[1.102551, -0.5733, -0.559445, -0.310205, -0.00455, -0.142926, -0.128651, -0.120375, -0.138592, -0.015751, -0.190267, 0.114166, -0.203385, 0.295977, -0.54985, -0.158626, -0.012164, 0.071564, 0.082641, 0.075649, 0.070752, 0.065542, 0.066217, 0.059172, 0.067947, 0.080408, 0.082453, 0.063687, 0.082544, 0.129774, 0.320387, 0.14192, 0.134736]"
CC(C)(C)OC(=O)N1CCCCC1CCOc1ncccc1O,"[-0.422412, 0.454587, -0.438115, -0.438104, -0.359017, 0.667315, -0.590858, -0.271313, -0.021792, -0.152034, -0.121239, -0.181818, 0.131189, -0.21981, 0.077077, -0.239888, 0.305791, -0.421776, 0.059445, -0.162795, -0.197723, 0.183331, -0.471303, 0.120527, 0.11957, 0.121398, 0.126979, 0.121885, 0.125517, 0.118878, 0.123105, 0.12663, 0.070429, 0.081707, 0.075808, 0.078963, 0.073755, 0.067682, 0.084204, 0.080928, 0.06232, 0.094889, 0.086782, 0.062198, 0.070903, 0.087317, 0.117215, 0.132053, 0.399621]"
O=C1N(CC)C(C)C(C(=O)C)C(CCc2ccccc2)N1,"[-0.631268, 0.630098, -0.271809, 0.055755, -0.366822, 0.172017, -0.394895, -0.221287, 0.526189, -0.47503, -0.485451, 0.177861, -0.179715, -0.170234, 0.1141, -0.167784, -0.098723, -0.114511, -0.093384, -0.155287, -0.501339, 0.065829, 0.067407, 0.110257, 0.118051, 0.101525, 0.037829, 0.12468, 0.11905, 0.12685, 0.103291, 0.163218, 0.151788, 0.139935, 0.039813, 0.08837, 0.093562, 0.089667, 0.080211, 0.106484, 0.101717, 0.10201, 0.102607, 0.105849, 0.311516]"
Cc1ccc2c(c1C)C(=O)/C(=C/c1cccc(C)c1C(=O)O)C2,"[-0.367567, 0.08263, -0.127837, -0.167334, 0.104238, -0.158341, 0.123656, -0.371351, 0.405545, -0.474435, -0.026859, -0.119614, 0.108105, -0.149061, -0.078235, -0.165799, 0.15813, -0.381577, -0.170513, 0.676715, -0.550632, -0.529185, -0.214328, 0.117433, 0.117355, 0.117849, 0.104771, 0.115532, 0.126798, 0.118856, 0.117946, 0.118832, 0.114558, 0.108664, 0.112973, 0.119868, 0.124901, 0.126456, 0.41975, 0.100558, 0.110548]"
O=C1Nc2c(cccc2)C1c1nc(Nc2ccc(O)cc2)ncc1,"[-0.535024, 0.562227, -0.421522, 0.191807, -0.010997, -0.117739, -0.133298, -0.082701, -0.209043, -0.204086, 0.321963, -0.509459, 0.533609, -0.388815, 0.211516, -0.170904, -0.205556, 0.309458, -0.513138, -0.243818, -0.178833, -0.430354, 0.168311, -0.302138, 0.337051, 0.119038, 0.105744, 0.106568, 0.125833, 0.14172, 0.30575, 0.108858, 0.131323, 0.398278, 0.127827, 0.122624, 0.092071, 0.135849]"
CCOC(=O)C1=C(C)C(S(=O)(=O)NC(C)(C)CC)C(C)=N1,"[-0.364903, 0.120051, -0.273179, 0.564113, -0.537744, -0.020387, 0.148836, -0.391757, -0.298128, 1.205091, -0.54629, -0.573103, -0.62579, 0.370292, -0.418948, -0.424611, -0.147689, -0.320762, 0.345583, -0.419256, -0.388014, 0.116036, 0.11668, 0.115975, 0.066321, 0.067852, 0.13359, 0.141152, 0.131976, 0.172727, 0.313541, 0.124323, 0.117281, 0.122104, 0.123564, 0.117771, 0.117179, 0.077906, 0.078889, 0.106796, 0.103309, 0.102587, 0.139485, 0.14955, 0.140002]"
COc1cc(OC)c(-c2c(C(=O)O)cnn2C)c(OC)c1,"[-0.130962, -0.205672, 0.319251, -0.407149, 0.276614, -0.196781, -0.124221, -0.244541, 0.134742, -0.243808, 0.67268, -0.576008, -0.540002, 0.003405, -0.329305, 0.171207, -0.243108, 0.285934, -0.19991, -0.124531, -0.413172, 0.099581, 0.099355, 0.109236, 0.141242, 0.111359, 0.098507, 0.098469, 0.413176, 0.129483, 0.122423, 0.137766, 0.122944, 0.090745, 0.094774, 0.10419, 0.142089]"
CCCC(=O)OC1=CN(C(C)C)S(=O)(=O)c2ccccc21,"[-0.328116, -0.050432, -0.289927, 0.637306, -0.521391, -0.289978, 0.07413, -0.037592, -0.248957, 0.231455, -0.38806, -0.394591, 1.137509, -0.570346, -0.5658, -0.153816, -0.071242, -0.108956, -0.061951, -0.125586, 0.046995, 0.099886, 0.100047, 0.101251, 0.068814, 0.069616, 0.12129, 0.127024, 0.129777, 0.064455, 0.123007, 0.12841, 0.117112, 0.121893, 0.116218, 0.12571, 0.121384, 0.116856, 0.112907, 0.11369]"
CCCC(C)c1nc(C2CCCCC2)n(N)c1N,"[-0.325983, -0.07463, -0.152823, 0.056612, -0.354146, 0.002783, -0.472405, 0.212418, -0.031031, -0.144483, -0.121628, -0.121503, -0.123615, -0.142611, 0.039701, -0.534993, 0.144724, -0.677295, 0.092361, 0.095603, 0.098145, 0.058118, 0.062367, 0.06442, 0.076178, 0.045628, 0.109797, 0.098694, 0.095495, 0.056468, 0.076529, 0.067921, 0.064453, 0.062471, 0.059152, 0.067796, 0.06298, 0.064468, 0.067965, 0.075374, 0.289061, 0.289299, 0.321402, 0.298762]"
CN1C(=O)c2ccccc2N(C)C1c1cccs1,"[-0.20975, -0.172004, 0.48173, -0.560903, -0.157101, -0.064744, -0.145354, -0.054907, -0.211151, 0.186098, -0.172087, -0.222513, 0.18109, -0.051851, -0.157869, -0.117351, -0.18802, 0.091929, 0.097728, 0.100863, 0.125572, 0.111969, 0.106106, 0.10543, 0.115854, 0.113451, 0.111147, 0.098047, 0.047266, 0.131701, 0.126284, 0.153342]"
COC(=O)c1c(C)nn2c1ncc1c(=O)n(C(C)(CO)CO)ccc21,"[-0.127959, -0.24466, 0.606489, -0.547344, -0.329767, 0.291954, -0.395017, -0.358203, 0.084088, 0.288745, -0.363193, 0.145718, -0.207378, 0.473877, -0.525983, -0.122473, 0.189249, -0.423746, 0.031802, -0.531348, 0.034308, -0.539501, 0.083704, -0.28471, 0.223077, 0.106235, 0.102229, 0.102306, 0.138108, 0.132346, 0.137552, 0.104248, 0.135311, 0.125906, 0.12347, 0.079152, 0.085097, 0.388755, 0.066777, 0.081026, 0.370165, 0.125046, 0.144544]"
COC(=O)c1c(C)cc(Cc2ccccc2OC)c(C(=O)O)c1O,"[-0.134767, -0.211871, 0.581882, -0.537281, -0.293803, 0.214075, -0.377141, -0.263881, 0.172347, -0.202701, 0.010672, -0.130742, -0.13637, -0.077942, -0.245185, 0.199172, -0.200867, -0.133109, -0.257457, 0.689715, -0.546067, -0.544803, 0.34807, -0.472603, 0.105936, 0.106747, 0.11347, 0.11375, 0.124026, 0.123634, 0.113259, 0.103441, 0.104992, 0.112992, 0.103106, 0.101312, 0.117141, 0.109078, 0.095649, 0.097222, 0.418022, 0.386878]"
CN(c1ccccc1)C(C(=O)N1CCNCC1)c1cccs1,"[-0.224257, -0.187775, 0.169094, -0.162999, -0.085404, -0.114523, -0.088027, -0.18082, -0.026092, 0.457836, -0.528046, -0.188639, -0.05701, -0.015673, -0.425219, -0.00366, -0.05421, -0.010311, -0.145929, -0.107624, -0.187772, 0.067684, 0.079108, 0.108753, 0.111761, 0.113335, 0.102256, 0.101579, 0.101495, 0.111675, 0.066467, 0.072529, 0.072313, 0.066597, 0.06216, 0.228684, 0.062847, 0.075947, 0.091555, 0.065705, 0.129872, 0.123584, 0.151154]"
CC(=O)Nc1c(O)c2ccccc2c2nc3ccccc3nc12,"[-0.478119, 0.645446, -0.608696, -0.414996, 0.018186, 0.202407, -0.439972, -0.034825, -0.133614, -0.074803, -0.089892, -0.100382, 0.013393, 0.144275, -0.330754, 0.162693, -0.157179, -0.084599, -0.077702, -0.162671, 0.177843, -0.351746, 0.12086, 0.151091, 0.137337, 0.150808, 0.317436, 0.394565, 0.099873, 0.113089, 0.112378, 0.110308, 0.120479, 0.110709, 0.111739, 0.125037]"
CC(=O)Nc1c(-c2ccccc2)nc2sc(N3CCCCC3)nn12,"[-0.476703, 0.649211, -0.589614, -0.441688, 0.138583, 0.04152, 0.061342, -0.127145, -0.098701, -0.106518, -0.093772, -0.137978, -0.454011, 0.183588, -0.02134, 0.234409, -0.112088, -0.016019, -0.144321, -0.12282, -0.142735, -0.005539, -0.372666, 0.068415, 0.15202, 0.144626, 0.148135, 0.319084, 0.108712, 0.104579, 0.101436, 0.104957, 0.106602, 0.071721, 0.082037, 0.081348, 0.090908, 0.072324, 0.071432, 0.07991, 0.088875, 0.085033, 0.072851]"
CCN(CC)C(=O)c1ccc(-c2ccc(CN)nc2)o1,"[-0.357661, 0.01159, -0.14298, 0.025079, -0.355445, 0.432636, -0.561282, 0.101784, -0.191543, -0.235484, 0.177014, -0.030543, -0.068275, -0.193337, 0.224258, -0.001301, -0.676921, -0.372765, 0.06701, -0.171092, 0.11491, 0.109333, 0.105108, 0.078185, 0.070957, 0.068567, 0.082862, 0.113759, 0.115259, 0.103384, 0.153404, 0.156265, 0.114908, 0.126402, 0.079741, 0.077989, 0.279769, 0.28104, 0.087416]"
CCOC(OCC)C(=O)C(C#N)c1ccc(C#N)cc1,"[-0.357227, 0.112953, -0.289281, 0.221221, -0.327129, 0.1243, -0.364203, 0.413952, -0.410372, -0.154119, 0.31383, -0.438548, 0.106973, -0.112786, -0.09502, 0.04601, 0.27087, -0.444419, -0.090468, -0.127954, 0.113696, 0.116187, 0.114362, 0.047862, 0.057922, 0.055937, 0.051829, 0.050691, 0.118445, 0.116503, 0.114778, 0.154483, 0.112437, 0.126257, 0.126111, 0.123915]"
Nc1ccc(-c2nc3cc(F)ccc3s2)c(O)c1,"[-0.650152, 0.357406, -0.271049, -0.050447, -0.139843, 0.204345, -0.410944, 0.21459, -0.302556, 0.302418, -0.169012, -0.244273, -0.094163, -0.050535, -0.028944, 0.32808, -0.468989, -0.403651, 0.336497, 0.333544, 0.126428, 0.109525, 0.155969, 0.14015, 0.12097, 0.408619, 0.146015]"
COc1ccc(Cl)cc1C1C(N)CCC(=O)N1C,"[-0.132155, -0.201913, 0.204223, -0.212907, -0.139388, 0.136055, -0.149116, -0.186439, -0.038543, 0.025111, 0.171515, -0.71675, -0.166317, -0.254888, 0.510928, -0.602211, -0.13717, -0.210013, 0.112216, 0.100887, 0.099706, 0.126307, 0.129213, 0.127187, 0.061677, 0.047524, 0.276484, 0.28352, 0.088501, 0.092296, 0.114237, 0.118541, 0.100304, 0.098995, 0.122383]"
O=C(O)[C@H]1CN(S(=O)(=O)C=Cc2ccccc2)c2ccccc2O1,"[-0.51338, 0.626434, -0.549002, 0.056714, -0.07429, -0.288201, 1.152237, -0.553937, -0.545848, -0.333287, 0.001454, 0.08929, -0.131217, -0.088293, -0.099452, -0.090088, -0.138971, 0.08564, -0.183587, -0.104438, -0.103844, -0.192526, 0.175114, -0.249042, 0.428559, 0.118795, 0.107932, 0.094959, 0.168919, 0.116543, 0.105463, 0.107648, 0.107362, 0.108924, 0.113587, 0.127087, 0.105199, 0.106145, 0.135397]"
CCc1nnc(-c2sc(C)nc2-c2ccccc2)o1,"[-0.309993, -0.177384, 0.3874, -0.322047, -0.301665, 0.344124, -0.169697, 0.049348, 0.278914, -0.399243, -0.401788, 0.178756, 0.043574, -0.121364, -0.088012, -0.095382, -0.095582, -0.124494, -0.215413, 0.101596, 0.110191, 0.111752, 0.116525, 0.119376, 0.150255, 0.146643, 0.145934, 0.108825, 0.104969, 0.103096, 0.106691, 0.114095]"
COc1nc(NC(C)=O)c(Cc2cccc(Cl)c2)s1,"[-0.139042, -0.162596, 0.340687, -0.500385, 0.286549, -0.447488, 0.646047, -0.479693, -0.596219, -0.098621, -0.178519, 0.127275, -0.166624, -0.061706, -0.175031, 0.166979, -0.143312, -0.214905, -0.032727, 0.109354, 0.124185, 0.108749, 0.335325, 0.159505, 0.138409, 0.156433, 0.115209, 0.098314, 0.112039, 0.108628, 0.130761, 0.132421]"
CCc1oc2ccccc2c1C(=O)N(C)CCN1CCOC1=O,"[-0.314374, -0.150401, 0.241339, -0.209659, 0.198243, -0.198765, -0.095976, -0.120098, -0.126687, -0.01055, -0.236853, 0.50818, -0.56942, -0.116088, -0.227518, -0.050897, -0.030263, -0.236973, -0.052551, 0.057797, -0.311831, 0.65604, -0.585011, 0.107205, 0.105268, 0.107335, 0.107338, 0.104146, 0.138196, 0.104287, 0.10801, 0.111667, 0.108793, 0.098572, 0.115591, 0.097211, 0.072366, 0.068189, 0.093565, 0.086413, 0.082738, 0.083951, 0.081475]"
Cc1cc(C)n(Cc2cccnc2)c1C(=O)NCc1ccco1,"[-0.354192, 0.088698, -0.358759, 0.197078, -0.387485, -0.022167, -0.068781, 0.037616, -0.080227, -0.140815, 0.084501, -0.348328, 0.0328, -0.134069, 0.507707, -0.547968, -0.40694, -0.03759, 0.188936, -0.252731, -0.204945, 0.012398, -0.170801, 0.112662, 0.11064, 0.122817, 0.143242, 0.138714, 0.119895, 0.123169, 0.10859, 0.086731, 0.115499, 0.116075, 0.082447, 0.085384, 0.287869, 0.106143, 0.09665, 0.153438, 0.141903, 0.114198]"
CC1CCC(C(C)C)C(NCCN(C)C)(C(=O)O)C1,"[-0.359996, 0.085734, -0.152247, -0.148518, -0.05206, 0.098327, -0.36656, -0.364197, 0.110396, -0.466227, -0.004666, -0.046547, -0.140242, -0.224654, -0.229619, 0.61776, -0.559315, -0.510572, -0.226145, 0.099292, 0.100392, 0.10278, 0.047745, 0.066559, 0.067143, 0.068772, 0.067545, 0.056702, 0.044675, 0.102536, 0.102701, 0.101189, 0.107059, 0.100476, 0.100608, 0.241766, 0.041698, 0.061369, 0.05123, 0.076818, 0.093325, 0.099704, 0.072154, 0.096674, 0.097497, 0.07341, 0.421572, 0.085683, 0.090275]"
N#Cc1c(CN2CCC(Cc3c[nH]cn3)CC2)no[n+]1[O-],"[-0.385255, 0.276708, -0.047905, 0.162158, -0.082286, -0.183167, -0.024597, -0.197719, 0.052119, -0.208407, 0.171508, -0.146738, -0.250506, 0.133609, -0.469223, -0.185526, -0.023382, -0.225226, -0.015608, 0.416414, -0.339004, 0.090892, 0.113805, 0.071933, 0.065656, 0.072427, 0.087935, 0.041499, 0.097882, 0.085889, 0.123576, 0.327222, 0.102544, 0.083884, 0.079168, 0.070592, 0.057132]"
CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)N1CCOCC1,"[-0.318888, -0.131966, 0.222196, -0.448833, 0.200638, 0.035961, 0.150658, 0.080694, -0.363959, -0.364197, -0.251544, 0.129771, -0.211877, 1.124852, -0.558304, -0.55715, -0.310114, -0.059219, 0.041128, -0.294075, 0.038838, -0.059436, 0.108513, 0.105158, 0.104957, 0.071448, 0.099379, 0.091027, 0.110303, 0.122748, 0.11542, 0.116562, 0.111006, 0.12242, 0.095728, 0.076339, 0.057244, 0.083567, 0.085704, 0.054435, 0.074079, 0.098788]"
Cc1ncsc1CCN(C)C(c1ccc(F)cc1)c1ncccn1,"[-0.374374, 0.20844, -0.368343, 0.001566, 0.01037, -0.052699, -0.167597, -0.026954, -0.166595, -0.224876, -0.024638, 0.046917, -0.096723, -0.227696, 0.298653, -0.170658, -0.229909, -0.097447, 0.353813, -0.36428, 0.137169, -0.205351, 0.156322, -0.412655, 0.121472, 0.132526, 0.122451, 0.135212, 0.098141, 0.098531, 0.059355, 0.069341, 0.070476, 0.096376, 0.096047, 0.070814, 0.1078, 0.138184, 0.141285, 0.112667, 0.098089, 0.134151, 0.094623]"
COC1CCC(c2cnn(Cc3ccccc3)c2)n2nc(N)nc21,"[-0.135592, -0.256039, 0.127585, -0.181158, -0.176483, 0.092174, -0.061193, -0.047513, -0.332088, 0.172163, -0.094043, 0.07435, -0.155827, -0.090427, -0.107006, -0.092719, -0.136979, -0.141808, 0.075789, -0.480379, 0.517886, -0.678924, -0.556905, 0.218851, 0.079419, 0.082416, 0.101398, 0.060605, 0.089617, 0.096001, 0.097881, 0.087685, 0.083971, 0.11896, 0.110649, 0.096992, 0.10743, 0.104294, 0.105626, 0.106546, 0.11074, 0.134531, 0.336466, 0.335053]"
CC(=O)C(=NNc1cc([N+](=O)[O-])ccc1O)C(N)=O,"[-0.46285, 0.511327, -0.486003, -0.123796, -0.084185, -0.121143, 0.091717, -0.187824, 0.041612, 0.585459, -0.401008, -0.396891, -0.098014, -0.223046, 0.271206, -0.459807, 0.569707, -0.70338, -0.560422, 0.153853, 0.158363, 0.133485, 0.277262, 0.131474, 0.135916, 0.14604, 0.417034, 0.333282, 0.350633]"
COC(=O)c1cscc1Sc1ccc(C(F)(F)F)cn1,"[-0.122672, -0.241218, 0.580435, -0.541062, -0.109056, -0.180902, 0.174251, -0.231192, 0.050446, -0.090492, 0.223754, -0.151718, -0.017813, -0.177054, 0.769033, -0.254442, -0.250069, -0.249318, 0.11065, -0.330767, 0.108983, 0.104526, 0.106622, 0.171274, 0.163666, 0.14096, 0.133323, 0.109851]"
CCOC(=O)c1cccc2nc(N)n(C(C)(C)C)c12,"[-0.363638, 0.124354, -0.295399, 0.586653, -0.520772, -0.133076, -0.135056, -0.112777, -0.161884, 0.167583, -0.574258, 0.510182, -0.677387, -0.199931, 0.381376, -0.412078, -0.431286, -0.408863, 0.0744, 0.116595, 0.116496, 0.116994, 0.059195, 0.067363, 0.111106, 0.108547, 0.121998, 0.339647, 0.330609, 0.120765, 0.127025, 0.119141, 0.126848, 0.113346, 0.128873, 0.110392, 0.119637, 0.12728]"
Clc1ccc(/C=C/C(=N/OC(C(=O)N)C)C)cc1,"[-0.141502, 0.155228, -0.158528, -0.116582, 0.090248, -0.11061, -0.183856, 0.280964, -0.267011, -0.139475, 0.106791, 0.571043, -0.565226, -0.695566, -0.390678, -0.400024, -0.120299, -0.157317, 0.128142, 0.114842, 0.11205, 0.118107, 0.07349, 0.319158, 0.348841, 0.126933, 0.125195, 0.122374, 0.136405, 0.13992, 0.129944, 0.118936, 0.128064]"
CC(C)(c1nc2c(C(N)=O)cccc2[nH]1)N1CCCCC1,"[-0.396167, 0.221649, -0.402366, 0.306603, -0.46333, 0.122742, -0.115892, 0.600168, -0.676454, -0.609254, -0.110965, -0.107875, -0.171764, 0.139408, -0.3457, -0.256169, -0.029688, -0.145034, -0.114034, -0.142649, -0.012913, 0.121854, 0.129885, 0.120578, 0.117897, 0.126153, 0.116074, 0.346132, 0.31135, 0.114542, 0.109902, 0.125122, 0.323709, 0.069231, 0.048825, 0.067702, 0.072608, 0.065809, 0.06849, 0.071861, 0.078927, 0.046337, 0.0567]"
CC(OC(=O)C1CC1C)C(=O)N(C)Cc1nc2ccccc2s1,"[-0.396241, 0.14596, -0.301912, 0.613463, -0.539918, -0.207156, -0.248988, 0.057663, -0.343761, 0.444119, -0.561977, -0.112761, -0.217889, -0.086153, 0.198961, -0.397314, 0.176312, -0.153178, -0.098839, -0.09547, -0.12986, -0.014222, -0.0073, 0.133188, 0.134158, 0.122402, 0.081817, 0.118728, 0.126066, 0.122282, 0.084437, 0.107147, 0.111815, 0.110801, 0.105538, 0.102488, 0.114943, 0.114355, 0.122496, 0.126408, 0.10814, 0.108325, 0.120925]"
O=S1(=O)c2cccc3cccc(c23)N1CC(O)c1ccccc1F,"[-0.556019, 1.142485, -0.560398, -0.131812, -0.061334, -0.092024, -0.108423, 0.093928, -0.189045, -0.062314, -0.195614, 0.161759, -0.03952, -0.293066, -0.046004, 0.213043, -0.560958, -0.113274, -0.110645, -0.120265, -0.072798, -0.237878, 0.264121, -0.156799, 0.12559, 0.117822, 0.120999, 0.111429, 0.112484, 0.125523, 0.118945, 0.094896, 0.050984, 0.37869, 0.11709, 0.108574, 0.109638, 0.14019]"
O=C1CC(c2ccco2)Cc2c1cnc1[nH]n(-c3ccccc3)c(=O)c21,"[-0.489059, 0.471077, -0.284236, -0.011102, 0.193442, -0.257437, -0.203959, 0.012091, -0.167757, -0.214781, 0.191772, -0.179896, 0.150181, -0.403251, 0.356168, -0.288606, -0.096967, 0.164742, -0.177926, -0.076238, -0.118174, -0.079937, -0.186649, 0.471943, -0.4886, -0.239375, 0.125936, 0.12198, 0.08939, 0.145687, 0.141813, 0.113201, 0.115756, 0.118768, 0.104516, 0.310822, 0.128237, 0.108916, 0.10384, 0.109124, 0.114549]"
OCc1ncc(-c2c(Cl)cccc2Cl)s1,"[-0.537577, 0.069236, 0.150569, -0.361997, -0.006927, -0.033472, -0.045035, 0.134768, -0.108783, -0.165819, -0.046572, -0.166941, 0.133025, -0.109413, 0.023714, 0.38665, 0.081393, 0.093026, 0.125445, 0.131512, 0.121177, 0.132022]"
S(=O)(=O)(N1C(=S)NC(=O)C1C(C)C)c1c(C)ccc(C)c1,"[1.155328, -0.535848, -0.535018, -0.33378, 0.396017, -0.464721, -0.420003, 0.557381, -0.487022, -0.008315, 0.083318, -0.375169, -0.368975, -0.184058, 0.181348, -0.390685, -0.152928, -0.107782, 0.157166, -0.373446, -0.118912, 0.354692, 0.110745, 0.069584, 0.104143, 0.113314, 0.122441, 0.110224, 0.111007, 0.116136, 0.136686, 0.12147, 0.126828, 0.119689, 0.115271, 0.124986, 0.120567, 0.125022, 0.123299]"
Cc1ccc(C(N)(C(N)=O)c2ccccc2)c(C)c1,"[-0.373126, 0.164229, -0.178891, -0.135082, -0.044737, 0.125458, -0.698563, 0.567546, -0.667717, -0.564427, 0.059091, -0.138236, -0.086477, -0.105293, -0.095001, -0.128188, 0.144408, -0.37983, -0.228183, 0.114642, 0.116314, 0.114882, 0.10427, 0.093147, 0.289687, 0.292656, 0.347493, 0.324957, 0.102323, 0.10174, 0.103509, 0.105379, 0.103278, 0.119851, 0.106079, 0.11395, 0.108863]"
Fc1ccc(N2CC(c3ccccc3)=Nc3nncn32)cc1,"[-0.161714, 0.305956, -0.206666, -0.130094, 0.101081, -0.084193, -0.13973, 0.276495, 0.012638, -0.111142, -0.087336, -0.086031, -0.090819, -0.129469, -0.397268, 0.336999, -0.312509, -0.264034, 0.052115, -0.005095, -0.120156, -0.211907, 0.146442, 0.12814, 0.097455, 0.116265, 0.116112, 0.109304, 0.106495, 0.109994, 0.112279, 0.137604, 0.128216, 0.144574]"
O=C(Nc1c(O)c(O)c(O)cc1C(=O)NCCCC)c1ccccc1,"[-0.536914, 0.524425, -0.396588, 0.083164, 0.150468, -0.471867, 0.107855, -0.441426, 0.197696, -0.495065, -0.282067, -0.126426, 0.533603, -0.557196, -0.403809, 0.02859, -0.159796, -0.070553, -0.32927, -0.040379, -0.101951, -0.096342, -0.080131, -0.09423, -0.11062, 0.290713, 0.373489, 0.396346, 0.4109, 0.129425, 0.29323, 0.082489, 0.065111, 0.079008, 0.07293, 0.066315, 0.06229, 0.09814, 0.09902, 0.097159, 0.115838, 0.110951, 0.103998, 0.110098, 0.111379]"
Clc1c(OC)ccnc1C[S+](O)c1nc2c([nH]1)csc2,"[-0.053245, -0.056973, 0.256898, -0.181566, -0.129784, -0.253514, 0.136554, -0.370968, 0.19445, -0.344513, 0.728906, -0.475223, 0.153351, -0.409427, 0.167942, 0.164874, -0.29239, -0.318879, 0.237311, -0.280005, 0.110292, 0.111904, 0.124609, 0.147768, 0.102431, 0.203195, 0.171419, 0.447419, 0.333899, 0.188025, 0.185239]"
S(C(c1c(F)cccc1F)C)CCC(=O)NC(=O)N,"[-0.185458, 0.082171, -0.175374, 0.274252, -0.147783, -0.255239, -0.032793, -0.253788, 0.282549, -0.144012, -0.358826, -0.119888, -0.26638, 0.614062, -0.51869, -0.536181, 0.766321, -0.63719, -0.736933, 0.080176, 0.14385, 0.117209, 0.141397, 0.11855, 0.112805, 0.117956, 0.096719, 0.103888, 0.127164, 0.130386, 0.341806, 0.348738, 0.368537]"
O=C(O)c1cscc1S(=O)(=O)c1ccc(Cl)cc1,"[-0.496274, 0.648603, -0.531711, -0.079918, -0.198236, 0.207449, -0.186064, -0.103883, 1.055755, -0.56577, -0.56543, -0.117053, -0.05529, -0.152868, 0.179355, -0.119621, -0.147773, -0.055035, 0.404052, 0.169723, 0.163643, 0.13176, 0.142222, 0.138057, 0.134308]"
Cn1nc2n(c1=O)CC(c1nc(C3CCOCC3)n[nH]1)CC2,"[-0.224269, -0.008155, -0.410315, 0.294005, -0.186207, 0.521528, -0.575296, -0.019133, -0.072869, 0.310522, -0.522105, 0.316562, -0.028604, -0.198493, 0.065411, -0.305462, 0.065782, -0.19873, -0.339415, -0.179124, -0.140495, -0.198669, 0.120074, 0.124124, 0.110289, 0.080519, 0.098056, 0.105187, 0.078611, 0.090974, 0.088042, 0.067558, 0.042726, 0.042602, 0.067313, 0.088471, 0.090436, 0.316505, 0.084816, 0.100094, 0.115729, 0.121408]"
CC(C)(C)OC(=O)Nc1cccc(C(=O)O)c1F,"[-0.421712, 0.453323, -0.440524, -0.442646, -0.348098, 0.736483, -0.591, -0.463859, 0.12547, -0.127845, -0.106911, -0.08518, -0.17885, 0.663025, -0.554043, -0.551207, 0.207939, -0.120412, 0.121104, 0.12234, 0.12393, 0.124315, 0.129186, 0.12911, 0.123895, 0.129034, 0.128797, 0.326572, 0.125232, 0.116855, 0.123018, 0.422659]"
Cc1cccc(NC(=O)c2ccc3c(c2)N(C)C2CCCCN2C3=O)c1,"[-0.376942, 0.178117, -0.193571, -0.071449, -0.21856, 0.257694, -0.418091, 0.536843, -0.514285, -0.017454, -0.149257, -0.065103, -0.134216, 0.182246, -0.197142, -0.203362, -0.22138, 0.204157, -0.214412, -0.111686, -0.150457, -0.013551, -0.242271, 0.484602, -0.549827, -0.280543, 0.119851, 0.120023, 0.117337, 0.10876, 0.104735, 0.127699, 0.300241, 0.117711, 0.118083, 0.130473, 0.117086, 0.094023, 0.105838, 0.060034, 0.087065, 0.08999, 0.073738, 0.076201, 0.086129, 0.071082, 0.063709, 0.087923, 0.122169]"
COC(=O)c1nonc1-c1nonc1C(=O)OC,"[-0.120672, -0.244398, 0.579428, -0.477265, 0.001336, -0.135243, 0.101743, -0.168924, 0.11836, 0.122727, -0.168747, 0.102918, -0.138535, -0.011311, 0.56701, -0.481374, -0.21777, -0.125972, 0.117366, 0.112146, 0.117208, 0.120877, 0.112533, 0.116557]"
O1[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1n1c(C)c([C@H](O)C)nc1,"[-0.332252, 0.102407, 0.054697, -0.537174, 0.131571, -0.549104, 0.105437, -0.534014, 0.217609, -0.11153, 0.106295, -0.38068, 0.005299, 0.270648, -0.574908, -0.410952, -0.43608, 0.091171, 0.061306, 0.059642, 0.077915, 0.374205, 0.053966, 0.379069, 0.078204, 0.363117, 0.068196, 0.137067, 0.126455, 0.126184, 0.047048, 0.375148, 0.11815, 0.113308, 0.114329, 0.108253]"
CN(C)CN1C(=O)C2(NC(=O)c3ccccc3N2)c2ccccc21,"[-0.22697, -0.139439, -0.230323, 0.071881, -0.212518, 0.407046, -0.469149, 0.272132, -0.470247, 0.560092, -0.565647, -0.167904, -0.063088, -0.149368, -0.054574, -0.219056, 0.252318, -0.428707, -0.111765, -0.082796, -0.129357, -0.067744, -0.184392, 0.151585, 0.078495, 0.105894, 0.099342, 0.105397, 0.09227, 0.078025, 0.084528, 0.081716, 0.325652, 0.113774, 0.107737, 0.107694, 0.122881, 0.307804, 0.115869, 0.106081, 0.108323, 0.116509]"
Oc1ccc2ccncc2c1CN1CCCC(C(F)(F)F)C1,"[-0.485779, 0.276213, -0.216319, -0.114323, 0.072865, -0.187696, 0.050387, -0.347336, 0.072149, -0.006817, -0.074595, -0.056504, -0.20444, -0.033502, -0.142097, -0.132644, -0.189712, 0.75558, -0.257444, -0.260404, -0.251308, -0.039754, 0.399474, 0.129971, 0.117692, 0.120676, 0.087955, 0.079226, 0.074315, 0.066713, 0.076818, 0.058501, 0.077044, 0.083447, 0.080765, 0.081831, 0.115312, 0.065443, 0.058299]"
CC(=O)c1ccn(S(=O)(=O)C2CCCCC2)c1,"[-0.45942, 0.52112, -0.517816, -0.118657, -0.201719, -0.05315, -0.161087, 1.123858, -0.536247, -0.546686, -0.135866, -0.144163, -0.115732, -0.129745, -0.115383, -0.148594, -0.020355, 0.143336, 0.141233, 0.143932, 0.138652, 0.132073, 0.119456, 0.091621, 0.091527, 0.074651, 0.081648, 0.071474, 0.072591, 0.074765, 0.080796, 0.080919, 0.091662, 0.129308]"
CCN(c1cccc(F)c1)S(=O)(=O)NC(C)=O,"[-0.341558, 0.043701, -0.367407, 0.217488, -0.197752, -0.037146, -0.230541, 0.316002, -0.165693, -0.290135, 1.264693, -0.556145, -0.573034, -0.585204, 0.68089, -0.486681, -0.538343, 0.119038, 0.104265, 0.111759, 0.083221, 0.065501, 0.12933, 0.110581, 0.141348, 0.157793, 0.349647, 0.159283, 0.160838, 0.154259]"
Cc1sc2c(c1C)c(=O)[nH]c1c(C(=O)O)nnn21,"[-0.353721, 0.028165, 0.070815, 0.076981, -0.196913, 0.091101, -0.35329, 0.555104, -0.514166, -0.386884, 0.286161, -0.183059, 0.643376, -0.542916, -0.516687, -0.190492, -0.112208, 0.052864, 0.133236, 0.135437, 0.133378, 0.129875, 0.119209, 0.129709, 0.355083, 0.409842]"
COc1cc2sc(Br)nc2c(C)c1N,"[-0.131605, -0.192452, 0.159376, -0.277096, -0.014802, 0.013721, 0.164803, -0.050299, -0.356914, 0.116108, -0.005941, -0.339697, 0.128231, -0.644269, 0.098822, 0.10992, 0.099757, 0.135204, 0.121806, 0.116356, 0.114975, 0.321215, 0.312779]"
Cl/C(=C/C[N+](CC(=O)OCCc1ccccc1)(C)C)C,"[-0.111029, 0.239378, -0.260785, -0.047887, 0.239757, -0.232644, 0.604613, -0.500297, -0.273148, 0.076731, -0.216534, 0.105732, -0.159406, -0.090997, -0.106239, -0.09088, -0.160432, -0.273215, -0.267959, -0.400013, 0.134379, 0.109466, 0.126307, 0.153769, 0.153501, 0.082718, 0.088918, 0.097702, 0.101438, 0.108597, 0.10781, 0.108142, 0.107284, 0.110192, 0.149396, 0.14893, 0.155841, 0.138887, 0.144329, 0.155835, 0.13437, 0.151841, 0.155602]"
COc1ccnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,"[-0.13373, -0.159575, 0.327204, -0.331561, 0.16166, -0.425555, 0.340644, -0.305091, 0.518965, -0.507041, -0.240217, -0.052132, 0.078843, -0.142704, -0.099568, -0.103606, -0.100077, -0.146321, 0.576333, -0.55192, -0.143496, -0.201986, 0.103781, 0.103508, 0.117385, 0.139422, 0.09396, 0.101782, 0.099707, 0.109928, 0.103482, 0.100775, 0.104421, 0.111811, 0.127993, 0.111116, 0.111861]"
CC1(C)CN(CC2CCCN(S(C)(=O)=O)C2)C1(C)C,"[-0.372677, 0.153475, -0.375495, -0.102579, -0.234355, -0.055399, 0.001571, -0.149047, -0.139442, -0.006228, -0.315938, 1.212091, -0.530882, -0.606133, -0.607664, -0.032611, 0.248931, -0.39895, -0.403183, 0.10726, 0.10568, 0.10598, 0.108116, 0.105028, 0.106987, 0.063689, 0.067963, 0.065378, 0.038502, 0.065769, 0.068128, 0.070357, 0.076603, 0.074633, 0.084534, 0.050293, 0.183645, 0.188754, 0.182728, 0.066014, 0.059493, 0.10946, 0.109777, 0.10631, 0.11255, 0.119661, 0.111224]"
C[C@]1(COC=O)[C@H](C(=O)O)N2C(=O)/C(=C/C(=O)O)[C@@H]2S1(=O)=O,"[-0.399863, 0.001385, 0.016422, -0.268777, 0.494498, -0.484605, -0.042602, 0.640406, -0.509027, -0.524722, -0.228714, 0.480332, -0.426255, 0.008458, -0.199476, 0.686389, -0.537581, -0.534973, -0.095326, 1.024439, -0.536478, -0.534251, 0.138535, 0.137143, 0.143742, 0.094778, 0.104186, 0.072798, 0.10732, 0.434348, 0.165441, 0.429061, 0.142969]"
O=C1C2CCN(CC2)C1CSc1ccc(Cl)cc1,"[-0.465029, 0.430041, -0.086602, -0.16994, -0.032485, -0.259671, -0.036252, -0.166569, 0.001359, -0.167418, -0.123955, 0.060719, -0.107383, -0.149299, 0.155542, -0.146059, -0.157268, -0.113399, 0.088237, 0.081678, 0.087022, 0.070213, 0.075789, 0.072249, 0.074103, 0.085429, 0.083362, 0.094178, 0.110811, 0.110184, 0.119685, 0.129671, 0.13359, 0.117464]"
COC(=O)/C1=C(C(=O)OC)/C(C(=O)OC)=C(/O)c2ccccc2CC1,"[-0.125656, -0.248577, 0.575227, -0.518446, -0.039797, -0.075463, 0.580299, -0.523642, -0.237266, -0.119217, -0.260634, 0.62307, -0.522351, -0.250345, -0.127141, 0.295629, -0.468063, -0.060769, -0.119858, -0.100628, -0.08105, -0.150336, 0.090597, -0.156475, -0.146543, 0.11248, 0.108454, 0.103364, 0.10472, 0.111189, 0.104388, 0.110194, 0.105853, 0.104223, 0.399735, 0.113214, 0.108817, 0.106454, 0.109235, 0.088949, 0.094853, 0.094725, 0.086588]"
COc1ccc(Nc2nc(N)c(C(=O)C(C)C)s2)cc1OC,"[-0.132652, -0.185384, 0.139117, -0.205432, -0.186763, 0.20722, -0.35838, 0.362987, -0.548495, 0.468691, -0.618542, -0.338807, 0.409865, -0.528697, 0.019816, -0.347345, -0.346184, -0.049171, -0.294344, 0.173669, -0.193674, -0.125885, 0.098336, 0.111096, 0.098172, 0.126295, 0.122613, 0.326312, 0.334092, 0.343123, 0.058797, 0.104651, 0.104327, 0.101269, 0.100587, 0.111356, 0.10724, 0.148414, 0.094339, 0.095184, 0.092186]"
O(c1c(-n2cccc2)c(OC)cc(Cc2c(N)nc(N)nc2)c1)C,"[-0.18232, 0.213331, -0.051895, 0.032326, -0.089241, -0.207526, -0.214941, -0.09038, 0.205544, -0.235542, -0.129349, -0.308689, 0.148667, -0.181664, -0.14443, 0.448756, -0.640873, -0.595388, 0.607005, -0.696401, -0.536704, 0.105514, -0.304102, -0.127792, 0.117359, 0.125002, 0.128294, 0.119398, 0.107947, 0.092562, 0.086008, 0.133795, 0.093793, 0.10347, 0.31166, 0.339783, 0.346816, 0.352635, 0.087614, 0.118275, 0.098265, 0.111478, 0.101939]"
CCOC(CSc1cc(C)ccc1C)C(=O)O,"[-0.369452, 0.110623, -0.271114, 0.063089, -0.194809, -0.107787, 0.011235, -0.18942, 0.157137, -0.368201, -0.168927, -0.153664, 0.111314, -0.367508, 0.629159, -0.540069, -0.545726, 0.115015, 0.103098, 0.107347, 0.062269, 0.044217, 0.071251, 0.121141, 0.131246, 0.108643, 0.11733, 0.115437, 0.11481, 0.106003, 0.103469, 0.118532, 0.106115, 0.11733, 0.430865]"
CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)c(N)n2)CC1,"[-0.42122, 0.450605, -0.436438, -0.437142, -0.352829, 0.665242, -0.598813, -0.239881, -0.034423, -0.042935, -0.116925, 0.490789, -0.48173, 0.162878, -0.364701, 0.649096, -0.555177, -0.546111, 0.514829, -0.628946, -0.574597, -0.04425, -0.035565, 0.121707, 0.120656, 0.120965, 0.12074, 0.123903, 0.127901, 0.127207, 0.12845, 0.122533, 0.07437, 0.102649, 0.080119, 0.094157, 0.087411, 0.400048, 0.34263, 0.344267, 0.079829, 0.094772, 0.073159, 0.09077]"
CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCNC2,"[-0.482397, 0.63517, -0.532555, -0.401922, 0.147412, 0.013089, -0.085468, 0.028498, -0.176062, 0.219256, -0.381337, 0.177619, -0.153068, -0.096813, -0.095387, -0.130884, -0.013264, -0.028074, -0.13667, -0.149146, 0.005109, -0.426375, 0.006893, 0.150803, 0.154939, 0.154911, 0.305886, 0.127218, 0.107222, 0.111133, 0.121915, 0.075654, 0.084881, 0.07591, 0.071836, 0.061979, 0.056578, 0.239975, 0.073852, 0.081684]"
S=C1NC(=O)C([C@@H](C#CCC)C)(CC=C)C(=O)N1,"[-0.478525, 0.445223, -0.41658, 0.543009, -0.471975, -0.124462, 0.116836, -0.164747, -0.081385, -0.031709, -0.321816, -0.359732, -0.153559, -0.0129, -0.330161, 0.556554, -0.467491, -0.422977, 0.34408, 0.081394, 0.093497, 0.09399, 0.10726, 0.108933, 0.105776, 0.114056, 0.122151, 0.11576, 0.10207, 0.098275, 0.09036, 0.125692, 0.128325, 0.344776]"
CN(C)c1ccc(CC(CO)n2cncc2-c2cnn(C)c2)cc1,"[-0.226203, -0.128828, -0.21937, 0.173075, -0.196754, -0.13407, 0.078143, -0.222556, 0.072392, 0.073045, -0.538851, -0.052583, 0.087555, -0.414521, -0.097103, 0.063063, -0.069273, -0.059165, -0.330878, 0.229838, -0.257201, -0.137999, -0.139055, -0.187586, 0.083807, 0.105394, 0.105602, 0.082257, 0.102836, 0.10435, 0.110954, 0.10684, 0.096539, 0.1002, 0.055413, 0.053679, 0.076173, 0.339299, 0.110186, 0.122731, 0.129155, 0.12767, 0.119515, 0.136122, 0.144463, 0.107791, 0.113907]"
N#Cc1c(C#N)c(-c2ccccc2)n(-c2ccccc2)c1N,"[-0.47363, 0.302814, -0.196283, -0.089653, 0.298582, -0.453323, 0.081807, 0.036238, -0.124351, -0.090397, -0.090946, -0.088566, -0.124889, -0.105944, 0.163956, -0.157033, -0.074466, -0.095887, -0.076818, -0.168886, 0.341814, -0.65229, 0.114343, 0.110841, 0.107041, 0.108836, 0.111615, 0.126233, 0.115072, 0.111807, 0.113281, 0.128493, 0.349333, 0.341255]"
CCC1(c2ccc(OCCOC)cc2)NC(=O)c2ccccc2N1,"[-0.31575, -0.193457, 0.36204, -0.047011, -0.101195, -0.209743, 0.271482, -0.248576, 0.034481, 0.031382, -0.258278, -0.133188, -0.248214, -0.088347, -0.4847, 0.555659, -0.584824, -0.177884, -0.070341, -0.156113, -0.054001, -0.22419, 0.255669, -0.445661, 0.107281, 0.104062, 0.096385, 0.096754, 0.082069, 0.112395, 0.130323, 0.072062, 0.071533, 0.059367, 0.058885, 0.099773, 0.080377, 0.080281, 0.123799, 0.111011, 0.308297, 0.11259, 0.105419, 0.101756, 0.121079, 0.295262]"
S1S[C@@]2(CO)N(C)C(=O)[C@]13N(c1c(cccc1)C3)C2=O,"[-0.095828, -0.117334, 0.060528, 0.065523, -0.535068, -0.14268, -0.208551, 0.433678, -0.5187, 0.125859, -0.198855, 0.155175, 0.039418, -0.131795, -0.114947, -0.095494, -0.176065, -0.209435, 0.45064, -0.48734, 0.090802, 0.099233, 0.375245, 0.122469, 0.119867, 0.135538, 0.125055, 0.112436, 0.116954, 0.126954, 0.135056, 0.141662]"
COC(=O)C(C)CNC(=O)Nc1cccc(Cl)c1OC(C)C,"[-0.123261, -0.263041, 0.593224, -0.532161, -0.093165, -0.342754, 0.016683, -0.461153, 0.678249, -0.581187, -0.450313, 0.178822, -0.202348, -0.076025, -0.184001, 0.055483, -0.102575, 0.080407, -0.285118, 0.29073, -0.39933, -0.410057, 0.10972, 0.104268, 0.103175, 0.09459, 0.11715, 0.113859, 0.11951, 0.087145, 0.066917, 0.287851, 0.297417, 0.129637, 0.11202, 0.123649, 0.035129, 0.121886, 0.117904, 0.110144, 0.118024, 0.125386, 0.11751]"
CN(C)CCc1cn(CO)c2ccc(Cn3cncn3)cc12,"[-0.228988, -0.145376, -0.224155, -0.024108, -0.16926, -0.016401, -0.132287, -0.097426, 0.198964, -0.563418, 0.118416, -0.173524, -0.145206, 0.044877, -0.086634, 0.151396, 0.084121, -0.434639, 0.141113, -0.356087, -0.181255, -0.029963, 0.073318, 0.095619, 0.096449, 0.094223, 0.071581, 0.100544, 0.065701, 0.043863, 0.084494, 0.087583, 0.129804, 0.081218, 0.064925, 0.391369, 0.119178, 0.109354, 0.095435, 0.112218, 0.127471, 0.119285, 0.106208]"
Cc1nc(C)c(-c2csc3nc(N)nn23)s1,"[-0.394208, 0.270384, -0.431351, 0.259732, -0.386512, -0.137082, 0.152274, -0.290239, 0.101244, 0.215452, -0.549345, 0.532804, -0.678043, -0.45419, 0.087514, 0.009763, 0.140961, 0.141234, 0.146957, 0.136334, 0.129208, 0.124744, 0.176381, 0.343388, 0.352595]"
Nc1ccc(-c2cccs2)n(CC2CCCO2)c1=O,"[-0.641944, 0.155741, -0.191289, -0.216286, 0.126884, -0.035108, -0.158607, -0.118651, -0.195154, 0.07414, -0.101717, -0.111284, 0.190889, -0.189393, -0.154521, 0.065229, -0.313237, 0.404899, -0.565925, 0.32248, 0.333288, 0.124579, 0.122911, 0.135342, 0.126759, 0.151908, 0.106447, 0.085298, 0.029331, 0.08618, 0.088685, 0.078236, 0.078324, 0.05719, 0.048375]"
Cn1c2ccccc2c(=O)c2c(O)cc3c(c12)N=CC(C)(C)O3,"[-0.215923, -0.026955, 0.159926, -0.201814, -0.065923, -0.130745, -0.075771, -0.12099, 0.409353, -0.508495, -0.275006, 0.371126, -0.448593, -0.414367, 0.267022, -0.049559, 0.141403, -0.27778, 0.017515, 0.354523, -0.427992, -0.427542, -0.246722, 0.105849, 0.116624, 0.101986, 0.117621, 0.107655, 0.107215, 0.110402, 0.403751, 0.154529, 0.091724, 0.131952, 0.127829, 0.128803, 0.132798, 0.126923, 0.127649]"
O=Cc1cccc2c1Oc1c(cccc1C(=O)O)S2,"[-0.394573, 0.341458, -0.102986, -0.099527, -0.10276, -0.079142, -0.049219, 0.226869, -0.203257, 0.220018, -0.053282, -0.094056, -0.100333, -0.074496, -0.163143, 0.661769, -0.556681, -0.542683, -0.002163, 0.059003, 0.115994, 0.122789, 0.128532, 0.124049, 0.120544, 0.123009, 0.374267]"
Fc1nc(F)c(F)c(SCCCNc2ncccn2)c1F,"[-0.126758, 0.342348, -0.437554, 0.339368, -0.128191, 0.102038, -0.09782, -0.097045, -0.022646, -0.143985, -0.140639, 0.033881, -0.417394, 0.526949, -0.478336, 0.167302, -0.259732, 0.159007, -0.459435, 0.104243, -0.103839, 0.09977, 0.113076, 0.093134, 0.093818, 0.073312, 0.062988, 0.29256, 0.089537, 0.12905, 0.090993]"
COC(=O)N1CN(C(=O)OC)CN(C(=O)OC)C1,"[-0.119854, -0.269422, 0.662292, -0.574719, -0.287505, 0.088343, -0.288955, 0.66335, -0.578055, -0.268564, -0.117669, 0.084039, -0.290252, 0.664188, -0.574321, -0.264224, -0.118502, 0.089034, 0.103236, 0.103351, 0.109654, 0.074164, 0.102063, 0.102511, 0.101918, 0.108824, 0.077057, 0.110619, 0.112217, 0.102572, 0.102919, 0.112038, 0.077654]"
S=c1n(Cc2c(CCO)cccc2)cc(C)c(=O)[nH]1,"[-0.545165, 0.382388, -0.059131, -0.068076, 0.014332, 0.05915, -0.233163, 0.131621, -0.556542, -0.153798, -0.092046, -0.099449, -0.129431, 0.007683, -0.04846, -0.347986, 0.532968, -0.531176, -0.393597, 0.095345, 0.105728, 0.096975, 0.082535, 0.045118, 0.066472, 0.374724, 0.108533, 0.106138, 0.108701, 0.105265, 0.120315, 0.12677, 0.126213, 0.126183, 0.334859]"
COC(=O)[C@]1(C)C[C@H](C#N)[C@H](c2ccccc2C)N1C,"[-0.127318, -0.237948, 0.550642, -0.509752, 0.133471, -0.400718, -0.226193, -0.053541, 0.304915, -0.468219, 0.064796, -0.007204, -0.12892, -0.110464, -0.098343, -0.158248, 0.11204, -0.3717, -0.22333, -0.236829, 0.105756, 0.112619, 0.107802, 0.127898, 0.12791, 0.130495, 0.112207, 0.104339, 0.10714, 0.071855, 0.110257, 0.105842, 0.101356, 0.10748, 0.122417, 0.118678, 0.113794, 0.089028, 0.108466, 0.107526]"
Nc1ccc(C(c2ccccc2)c2nc(N)nc(N)n2)c(Cl)c1,"[-0.670656, 0.324547, -0.236945, -0.102572, -0.018975, -0.112877, 0.094322, -0.124911, -0.098045, -0.113583, -0.100277, -0.158589, 0.450569, -0.577037, 0.641112, -0.666932, -0.644101, 0.644149, -0.671087, -0.61332, 0.121238, -0.087027, -0.305931, 0.328332, 0.326104, 0.121929, 0.109942, 0.102262, 0.092552, 0.10042, 0.099738, 0.099802, 0.104991, 0.351562, 0.35104, 0.352048, 0.350734, 0.135474]"
Nc1c(F)cccc1Sc1nnnn1C1CC1,"[-0.621193, 0.171883, 0.181574, -0.144916, -0.201741, -0.117869, -0.132052, -0.052518, -0.046821, 0.176702, -0.285214, -0.080229, -0.140722, 0.092475, 0.054143, -0.239781, -0.230949, 0.332257, 0.296308, 0.139901, 0.115091, 0.110764, 0.097758, 0.132087, 0.129449, 0.129765, 0.133846]"
O1OC2(C)OOC1(C)C2C12CC3CC(C1)CC(C2)C3,"[-0.197187, -0.198149, 0.417471, -0.430064, -0.21872, -0.219853, 0.419195, -0.429909, -0.280904, 0.165771, -0.210418, 0.045397, -0.193562, 0.048272, -0.213371, -0.193718, 0.04858, -0.223049, -0.192796, 0.155567, 0.153055, 0.153959, 0.15429, 0.153128, 0.154336, 0.119661, 0.076913, 0.073081, 0.0461, 0.070501, 0.069629, 0.044919, 0.076975, 0.073506, 0.07134, 0.069454, 0.04591, 0.077395, 0.076392, 0.069821, 0.071079]"
CN(C(=O)CN1CCCCC1)C(C)(C)C(=O)c1ccccc1Cl,"[-0.219616, -0.181413, 0.47992, -0.54164, -0.168633, -0.194074, -0.024897, -0.154177, -0.117442, -0.154571, -0.030282, 0.218711, -0.398364, -0.41449, 0.387741, -0.423728, -0.068194, -0.090583, -0.099149, -0.070677, -0.152445, 0.129814, -0.0965, 0.10972, 0.109825, 0.1054, 0.082363, 0.086313, 0.070717, 0.059239, 0.072886, 0.075633, 0.063596, 0.065484, 0.075974, 0.073511, 0.064354, 0.058528, 0.126765, 0.116692, 0.129752, 0.115231, 0.132077, 0.126898, 0.115069, 0.110138, 0.110782, 0.127742]"
CN1CCN(Cc2ccc(Cl)nc2)C(=NC#N)C1=O,"[-0.214535, -0.086534, -0.056927, -0.060729, -0.085716, -0.066976, 0.019434, -0.078748, -0.192351, 0.29851, -0.132574, -0.358446, 0.078468, 0.261597, -0.414486, 0.441306, -0.583656, 0.394015, -0.49307, 0.110654, 0.129114, 0.113501, 0.084906, 0.112891, 0.093109, 0.101751, 0.112007, 0.101081, 0.122511, 0.146427, 0.103466]"
C[C@H]1C(=O)O[C@@H]2[C@H](c3cc(C#N)ccc3OC2(C)C)N1C,"[-0.375679, 0.014525, 0.584143, -0.530738, -0.268463, 0.05738, 0.030995, -0.054841, -0.124507, 0.019443, 0.276554, -0.466017, -0.087705, -0.201848, 0.245491, -0.269342, 0.338837, -0.426879, -0.426451, -0.207377, -0.219916, 0.117015, 0.134942, 0.126036, 0.095253, 0.07562, 0.058148, 0.120418, 0.127619, 0.141046, 0.132282, 0.120986, 0.137072, 0.13512, 0.127929, 0.131712, 0.0998, 0.095506, 0.11589]"
FC(F)(F)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1,"[-0.240989, 0.767753, -0.240711, -0.241177, -0.276834, 0.264587, -0.114479, -0.250943, 0.252624, 0.031009, -0.090242, -0.077621, -0.07278, -0.124408, 0.764148, -0.255453, -0.25083, -0.246904, -0.09902, -0.323692, 0.174337, 0.172326, 0.117742, 0.120174, 0.118211, 0.12317]"
Cn1nc2ccccc2c1C(O)c1ccccc1F,"[-0.249028, 0.20893, -0.411614, 0.154561, -0.165149, -0.097354, -0.127292, -0.113145, -0.063088, 0.003821, 0.194957, -0.522344, -0.115071, -0.096232, -0.115874, -0.065407, -0.22339, 0.256116, -0.161975, 0.121019, 0.123876, 0.141334, 0.118351, 0.102777, 0.102421, 0.10341, 0.050649, 0.376781, 0.106887, 0.111715, 0.111492, 0.137866]"
O=c1n(-c2ccccc2)c(=O)n2n1C1C=CC=CC3=C1C2C=CC=C3,"[-0.520875, 0.570269, -0.278989, 0.21183, -0.178916, -0.082131, -0.113169, -0.082115, -0.180959, 0.571526, -0.520262, -0.173102, -0.166245, 0.116209, -0.140625, -0.1008, -0.081948, -0.138103, 0.060149, -0.034545, 0.117779, -0.143524, -0.099045, -0.083128, -0.138661, 0.125509, 0.108587, 0.105694, 0.108485, 0.127811, 0.075359, 0.113859, 0.114263, 0.102977, 0.108821, 0.075418, 0.114489, 0.114003, 0.105099, 0.109004]"
CCn1cc(C#N)c(=O)n(Cc2c(C)nc3ccccn23)c1=O,"[-0.359545, 0.023966, -0.108951, 0.089346, -0.192941, 0.302995, -0.446538, 0.501759, -0.499961, -0.228911, -0.041475, -0.052874, 0.218448, -0.37738, -0.525522, 0.286456, -0.198054, -0.074413, -0.169051, -0.005347, 0.012079, 0.569095, -0.516933, 0.120725, 0.113609, 0.127433, 0.088039, 0.099778, 0.140281, 0.110827, 0.113803, 0.124895, 0.127195, 0.128328, 0.139045, 0.111857, 0.126454, 0.121486]"
Cc1cccc(C2(CCC(=O)O)CCC(=O)N(C)C2)c1,"[-0.374942, 0.168387, -0.17418, -0.084426, -0.169013, 0.059445, 0.082474, -0.162052, -0.2795, 0.708029, -0.564364, -0.563357, -0.161357, -0.253439, 0.511595, -0.599136, -0.11233, -0.215043, -0.079518, -0.206504, 0.117949, 0.118672, 0.11672, 0.106056, 0.101572, 0.103738, 0.082231, 0.082581, 0.116449, 0.128597, 0.418129, 0.086549, 0.081927, 0.11527, 0.11978, 0.118959, 0.102262, 0.099017, 0.078323, 0.067889, 0.106559]"
O=C(O)C[C@]12O[C@@H]3CCCO[C@@H]3[C@H]1CN[C@@H]2C(=O)O,"[-0.578999, 0.728715, -0.55864, -0.395765, 0.277364, -0.353046, 0.151542, -0.186011, -0.161968, 0.069397, -0.323258, 0.133435, -0.134805, -0.014028, -0.4372, -0.083585, 0.665654, -0.594516, -0.518123, 0.430459, 0.135928, 0.148545, 0.047463, 0.090953, 0.084215, 0.075644, 0.084712, 0.042792, 0.066101, 0.044755, 0.102388, 0.061415, 0.089059, 0.264653, 0.106996, 0.43776]"
COc1cc2[nH]c(=O)oc(=O)c2c(OC)c1OC,"[-0.133795, -0.16415, 0.22876, -0.379694, 0.298827, -0.462732, 0.750787, -0.59016, -0.345853, 0.617593, -0.495625, -0.319702, 0.212429, -0.153197, -0.129994, -0.018406, -0.201508, -0.139132, 0.104872, 0.116773, 0.106482, 0.146012, 0.35654, 0.105881, 0.102755, 0.10037, 0.091331, 0.08745, 0.107086]"
CN(C(=O)Cc1cc2ccccc2[nH]c1=O)C1CCCc2cccnc21,"[-0.224733, -0.147339, 0.513184, -0.55039, -0.274595, -0.023877, -0.109462, -0.002093, -0.117236, -0.131586, -0.071467, -0.21179, 0.212035, -0.392758, 0.506927, -0.586824, 0.05282, -0.175679, -0.125032, -0.161036, 0.034477, -0.101715, -0.152517, 0.085631, -0.363165, 0.148339, 0.108933, 0.109149, 0.101468, 0.11402, 0.131703, 0.128014, 0.115342, 0.107293, 0.108381, 0.124752, 0.330529, 0.07803, 0.087943, 0.083002, 0.07341, 0.079183, 0.084746, 0.088434, 0.115084, 0.118315, 0.082147]"
O=C1NCC(=O)NC[C@@H]1[C@@H](Nc1ccccc1)c1ccccc1,"[-0.557113, 0.540631, -0.397944, -0.100692, 0.540261, -0.595571, -0.423611, 0.026415, -0.176425, 0.108904, -0.426852, 0.240108, -0.215315, -0.075947, -0.153386, -0.077593, -0.219382, 0.042109, -0.146471, -0.092421, -0.109491, -0.090562, -0.125794, 0.312449, 0.098418, 0.125892, 0.316044, 0.072397, 0.08257, 0.095113, 0.068956, 0.267992, 0.113751, 0.103731, 0.100529, 0.101065, 0.114616, 0.100013, 0.100716, 0.101298, 0.100767, 0.109825]"
CCOC(=O)c1ccccc1CN(C)C(F)(F)F,"[-0.364504, 0.124313, -0.287131, 0.57415, -0.52547, -0.109732, -0.098706, -0.098644, -0.076249, -0.132696, 0.087661, -0.062951, -0.32608, -0.202322, 0.858433, -0.272747, -0.269984, -0.251193, 0.115068, 0.115506, 0.117587, 0.064479, 0.066583, 0.111292, 0.111435, 0.110324, 0.113155, 0.097935, 0.084896, 0.098975, 0.119327, 0.107293]"
Fc1c(=O)[nH]c(=O)n(C2OC(CO)C(O)C2O)c1CC,"[-0.111166, -0.013488, 0.496217, -0.522253, -0.466156, 0.651465, -0.554647, -0.238873, 0.240761, -0.330847, 0.098534, 0.043019, -0.513239, 0.141788, -0.580514, 0.096393, -0.571366, 0.142157, -0.133764, -0.322868, 0.352633, 0.061736, 0.06978, 0.066983, 0.08331, 0.389853, 0.067015, 0.363522, 0.084174, 0.352178, 0.108836, 0.10552, 0.11166, 0.112146, 0.119504]"
Cc1ccc(Cl)c2c1NCc1scnc1C2,"[-0.367466, 0.058211, -0.138367, -0.196047, 0.104545, -0.129539, -0.048633, 0.124979, -0.376149, 0.010898, -0.092127, 0.027479, 0.00748, -0.343613, 0.176892, -0.197636, 0.124988, 0.115359, 0.11164, 0.11006, 0.121939, 0.263806, 0.094933, 0.092685, 0.138053, 0.100277, 0.105351]"
O=C1Nc2cc(Br)oc2NC12CCCCC2,"[-0.554992, 0.497137, -0.377786, 0.035598, -0.314845, 0.159532, -0.088744, -0.197189, 0.268467, -0.449945, 0.174005, -0.19737, -0.11193, -0.122103, -0.11342, -0.197427, 0.337153, 0.176609, 0.302803, 0.096887, 0.0887, 0.075501, 0.061061, 0.067435, 0.061199, 0.071321, 0.072011, 0.093344, 0.086989]"
C=CCOn1cc(C(=O)O)c(=O)c2cc3c(cc12)OCO3,"[-0.310428, -0.060746, 0.033262, -0.18692, 0.12872, 0.025674, -0.275322, 0.671592, -0.554059, -0.575371, 0.399637, -0.508929, -0.106237, -0.185302, 0.151498, 0.197086, -0.28486, 0.120289, -0.236148, 0.223622, -0.238187, 0.139183, 0.141599, 0.111199, 0.080926, 0.081554, 0.139959, 0.41857, 0.149504, 0.14952, 0.081505, 0.077608]"
COC(=O)N=Nc1c(O)[nH]c2ccc(Br)cc12,"[-0.119113, -0.26699, 0.681212, -0.563945, -0.301464, -0.104077, -0.085425, 0.423274, -0.441553, -0.349756, 0.166874, -0.168617, -0.143133, 0.10436, -0.141092, -0.15736, -0.008562, 0.107334, 0.111129, 0.104479, 0.420375, 0.348874, 0.135986, 0.124396, 0.122795]"
N#Cc1cnn(C(=O)c2scnc2C2CC2)c1N,"[-0.478523, 0.305753, -0.216064, 0.035551, -0.293506, -0.054397, 0.525436, -0.470202, -0.232795, 0.113513, 0.026769, -0.337492, 0.242216, -0.066504, -0.215482, -0.219334, 0.379589, -0.612111, 0.141973, 0.14714, 0.102418, 0.115476, 0.118942, 0.116046, 0.114032, 0.353607, 0.357949]"
S=C1S/C(=C\c2cc(O)c(O)cc2)C(=O)N1CC(=O)NO,"[-0.329304, 0.181472, 0.031848, -0.112472, -0.061209, 0.087954, -0.252851, 0.219314, -0.469621, 0.190708, -0.498314, -0.2243, -0.151862, 0.502205, -0.470187, -0.119696, -0.153713, 0.531612, -0.510299, -0.275027, -0.388442, 0.133635, 0.138087, 0.396473, 0.414855, 0.133357, 0.117762, 0.140139, 0.118795, 0.306137, 0.372941]"
CCc1csc(Cn2cc(C3CCOC3)nn2)n1,"[-0.316598, -0.130308, 0.236965, -0.285726, 0.070612, 0.159401, -0.106849, 0.143065, -0.181631, 0.104093, -0.019189, -0.183763, 0.072922, -0.310383, 0.035813, -0.265883, -0.16434, -0.40583, 0.103516, 0.10313, 0.101561, 0.086469, 0.092196, 0.168787, 0.128663, 0.131681, 0.162551, 0.07494, 0.087344, 0.085301, 0.043392, 0.059701, 0.067503, 0.050895]"
CC(N)C(=O)NC(C1CCCCC1)P(=O)(O)O,"[-0.390078, 0.135751, -0.714261, 0.512641, -0.562091, -0.401166, -0.130231, 0.009523, -0.160081, -0.120159, -0.123458, -0.120746, -0.143544, 1.308088, -0.797853, -0.695197, -0.678474, 0.113242, 0.107086, 0.114788, 0.075828, 0.300049, 0.299941, 0.290616, 0.114181, 0.064166, 0.064847, 0.084573, 0.062754, 0.069589, 0.061647, 0.062431, 0.066767, 0.06722, 0.073618, 0.071453, 0.445026, 0.461516]"
CC(C)C(CC#N)OC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1,"[-0.358765, 0.0571, -0.365812, 0.190188, -0.236832, 0.34327, -0.47194, -0.314478, 0.594813, -0.527479, -0.107887, -0.278151, 0.532417, -0.544528, -0.176807, 0.188332, -0.218344, -0.188649, 0.14101, 0.173608, -0.284967, -0.252344, 0.223181, -0.258546, -0.033043, 0.104691, 0.104955, 0.115035, 0.065671, 0.109842, 0.113997, 0.108302, 0.058772, 0.147723, 0.143143, 0.106116, 0.133343, 0.131704, 0.117785, 0.14081, 0.154855, 0.076112, 0.074487, 0.087764, 0.079548]"
CCOC(=O)C1=NN=C(S(=O)(=O)Nc2cccc(C)c2C)C1,"[-0.363093, 0.121473, -0.272909, 0.557231, -0.495994, 0.156734, -0.210268, -0.177596, 0.062627, 1.141536, -0.548481, -0.536528, -0.535122, 0.173269, -0.199795, -0.087004, -0.171432, 0.11027, -0.37001, 0.029863, -0.360649, -0.275263, 0.118826, 0.117469, 0.119898, 0.071746, 0.075168, 0.329998, 0.123001, 0.106778, 0.107851, 0.119475, 0.120711, 0.117883, 0.121715, 0.117531, 0.114603, 0.179482, 0.189006]"
COC(=O)c1ccc(S(C)(=O)=O)c(N)c1OC,"[-0.128615, -0.251993, 0.605031, -0.509815, -0.113289, -0.150518, -0.073232, -0.243282, 1.155794, -0.530149, -0.593713, -0.600698, 0.237379, -0.636438, 0.116041, -0.225733, -0.136912, 0.105855, 0.114764, 0.107764, 0.124653, 0.12248, 0.179386, 0.186055, 0.17929, 0.334766, 0.334198, 0.092489, 0.089014, 0.109427]"
NCCCCn1c(-c2cccs2)csc1=O,"[-0.709881, 0.075981, -0.173346, -0.144839, -0.008665, -0.137904, 0.140974, -0.030529, -0.150942, -0.112446, -0.188715, 0.082191, -0.289108, -0.005171, 0.424474, -0.504846, 0.280737, 0.28551, 0.05383, 0.052867, 0.076311, 0.07635, 0.065833, 0.083597, 0.074467, 0.092709, 0.136886, 0.126369, 0.154081, 0.173226]"
CC(C)Oc1nccc(OC2CC2)c1I,"[-0.401095, 0.301666, -0.399254, -0.274283, 0.411607, -0.442474, 0.138927, -0.320992, 0.30212, -0.234969, 0.167059, -0.267716, -0.258485, -0.232445, -0.049723, 0.122145, 0.118623, 0.115546, 0.042936, 0.115277, 0.117429, 0.119001, 0.090078, 0.13474, 0.076472, 0.123108, 0.13263, 0.132564, 0.11951]"
CN(C(=O)C1CCCOC1)C(c1ccc(Cl)cc1)c1cnccn1,"[-0.23521, -0.145775, 0.490533, -0.550004, -0.134756, -0.130819, -0.164153, 0.066003, -0.296794, 0.04975, 0.008976, 0.038659, -0.115611, -0.151568, 0.152423, -0.14712, -0.153954, -0.114646, 0.162342, 0.010443, -0.278675, 0.044105, 0.052143, -0.305706, 0.105571, 0.110642, 0.115037, 0.079485, 0.090179, 0.076181, 0.073812, 0.080063, 0.066535, 0.037778, 0.075685, 0.045406, 0.106366, 0.117539, 0.129274, 0.128787, 0.112896, 0.098021, 0.099633, 0.100524]"
CCN(c1c(C(=O)O)cnn1C)S(=O)(=O)c1ccc(C)cc1,"[-0.356111, 0.047083, -0.347178, 0.208983, -0.287883, 0.672639, -0.526207, -0.548845, -0.019403, -0.308462, 0.163555, -0.245708, 1.117203, -0.564966, -0.55578, -0.123416, -0.064341, -0.150886, 0.195833, -0.384913, -0.154015, -0.058106, 0.114418, 0.093007, 0.112188, 0.067093, 0.095613, 0.414807, 0.129605, 0.132452, 0.131017, 0.123729, 0.125659, 0.124777, 0.131923, 0.125042, 0.126166, 0.122617, 0.12081]"
CCCC(C(=O)OCC1CCC(=O)N1)c1ccccc1,"[-0.3262, -0.069795, -0.142394, -0.160936, 0.594445, -0.526098, -0.291195, 0.000394, 0.149163, -0.164419, -0.258527, 0.584823, -0.6138, -0.457511, 0.093681, -0.143334, -0.08352, -0.108568, -0.08932, -0.145095, 0.097171, 0.101012, 0.098394, 0.064642, 0.062004, 0.080329, 0.076997, 0.103633, 0.078692, 0.08642, 0.048358, 0.089268, 0.082251, 0.120457, 0.117986, 0.329052, 0.106504, 0.101352, 0.103721, 0.102873, 0.10709]"
CC(O)c1nnc2c(O)cc(-c3ccccc3)nn12,"[-0.412219, 0.247891, -0.568572, 0.142259, -0.262772, -0.285167, 0.114987, 0.312427, -0.429455, -0.353847, 0.223691, 0.028417, -0.117701, -0.092917, -0.087879, -0.093841, -0.124912, -0.291859, 0.112029, 0.12803, 0.125747, 0.122506, 0.065017, 0.388136, 0.41445, 0.155758, 0.110339, 0.109822, 0.10385, 0.107966, 0.10782]"
COC(=O)C1=C(C)C(C(=O)C(C)Sc2nnc(C)n2C)=NC1C,"[-0.128893, -0.241208, 0.580864, -0.528818, -0.184503, 0.130588, -0.381842, 0.097493, 0.429397, -0.404314, -0.038156, -0.349271, -0.091096, 0.17737, -0.30437, -0.339309, 0.309053, -0.415454, -0.048959, -0.208322, -0.342875, 0.1674, -0.360847, 0.105189, 0.105864, 0.110254, 0.136946, 0.129586, 0.131393, 0.113651, 0.13441, 0.123405, 0.121064, 0.137108, 0.135882, 0.156525, 0.12889, 0.117558, 0.121126, 0.098082, 0.125052, 0.11914, 0.124945]"
CC(C)(Oc1ccc(Cl)cc1)C(=O)C(C#N)c1ccccn1,"[-0.431002, 0.290371, -0.432826, -0.28411, 0.274875, -0.221458, -0.138275, 0.124837, -0.154322, -0.139464, -0.19173, 0.394102, -0.384557, -0.187068, 0.317738, -0.438783, 0.237274, -0.178214, -0.021129, -0.147604, 0.103447, -0.365129, 0.147616, 0.137978, 0.128471, 0.144274, 0.139859, 0.141072, 0.126491, 0.130991, 0.130621, 0.140606, 0.136355, 0.133919, 0.12039, 0.124716, 0.089665]"
O=C(c1c(OC)cc(OC)cc1O)/C=C/c1c(OO)c(OC)ccc1,"[-0.480305, 0.490144, -0.303825, 0.284936, -0.190439, -0.129537, -0.415562, 0.333719, -0.203978, -0.128989, -0.440291, 0.366009, -0.472099, -0.240929, -0.030496, 0.028882, 0.061744, -0.088955, -0.390043, 0.168517, -0.200428, -0.126117, -0.221965, -0.077551, -0.149026, 0.102301, 0.110633, 0.100007, 0.142445, 0.098978, 0.110405, 0.098104, 0.139746, 0.402048, 0.117035, 0.113488, 0.356356, 0.1015, 0.112751, 0.102141, 0.125956, 0.112918, 0.109768]"
C[C@@H]1CN(C(=N)NC2CCCCC2)CC(C)(C)O1,"[-0.404255, 0.244341, -0.090359, -0.155018, 0.549084, -0.809137, -0.541371, 0.18773, -0.184255, -0.111834, -0.124905, -0.120163, -0.176759, -0.127023, 0.375126, -0.429197, -0.418776, -0.36216, 0.112587, 0.118331, 0.114253, 0.044267, 0.090169, 0.067116, 0.304984, 0.271207, 0.016879, 0.079791, 0.07528, 0.06562, 0.066538, 0.063867, 0.064632, 0.062503, 0.064718, 0.075061, 0.077467, 0.068873, 0.085197, 0.115369, 0.123055, 0.117551, 0.121896, 0.11571, 0.116009]"
S(=O)(=O)(NC(=O)CNC(=O)C(=O)OC)c1ccccc1,"[1.202248, -0.547224, -0.550041, -0.596518, 0.601859, -0.508898, -0.110405, -0.365785, 0.428052, -0.514713, 0.49245, -0.474336, -0.234597, -0.126714, -0.127587, -0.077602, -0.08249, -0.060235, -0.083682, -0.073474, 0.334419, 0.119641, 0.121167, 0.296613, 0.110856, 0.109339, 0.116746, 0.126907, 0.116233, 0.115658, 0.11901, 0.123106]"
Cc1cc(C(N)c2nc(C(C)C)cs2)c(C)s1,"[-0.357382, 0.094978, -0.250999, -0.041607, 0.161941, -0.686881, 0.148392, -0.380574, 0.195778, 0.075087, -0.353985, -0.355044, -0.312758, 0.035952, 0.049141, -0.359501, -0.036479, 0.12125, 0.121727, 0.13193, 0.12674, 0.063508, 0.288006, 0.30002, 0.05833, 0.102437, 0.105426, 0.1049, 0.109561, 0.10348, 0.10438, 0.1646, 0.120997, 0.128726, 0.117923]"
COc1ccc(-c2nc3ccccc3c(C(N)=O)c2C)cc1,"[-0.134381, -0.215039, 0.263367, -0.241922, -0.093767, -0.001859, 0.188072, -0.407759, 0.202685, -0.162375, -0.084264, -0.092591, -0.134209, 0.004788, -0.102245, 0.613816, -0.695287, -0.574285, 0.058135, -0.36476, -0.100189, -0.215112, 0.110483, 0.097166, 0.096151, 0.121138, 0.110584, 0.121382, 0.106557, 0.108735, 0.10536, 0.353681, 0.351392, 0.114714, 0.121372, 0.128377, 0.113152, 0.128936]"
CNC(=O)c1cccc(O)c1I,"[-0.150832, -0.362367, 0.517283, -0.562839, -0.036691, -0.150825, -0.055719, -0.242155, 0.311581, -0.490659, -0.098655, -0.05502, 0.117781, 0.095931, 0.09248, 0.295402, 0.121108, 0.114252, 0.131661, 0.408284]"
CN(C)C(=O)NC(C)(C(F)(F)F)C(F)(F)F,"[-0.216237, -0.167174, -0.217318, 0.623392, -0.562454, -0.486693, -0.002992, -0.408164, 0.710311, -0.237178, -0.209934, -0.245476, 0.71085, -0.224849, -0.231412, -0.220548, 0.114896, 0.105192, 0.097566, 0.123495, 0.104706, 0.100794, 0.296509, 0.148447, 0.157084, 0.137185]"
NNC=C(N=Nc1ccc(Cl)cc1)C(=O)c1ccncc1,"[-0.535691, -0.069264, 0.094499, -0.110575, -0.140276, -0.17423, 0.147185, -0.128001, -0.155147, 0.156166, -0.150675, -0.1539, -0.134494, 0.396182, -0.521932, 0.048197, -0.177794, 0.100415, -0.387567, 0.101797, -0.181301, 0.306439, 0.297626, 0.290586, 0.1254, 0.119796, 0.13476, 0.139146, 0.117449, 0.128846, 0.092163, 0.090642, 0.133554]"
O=C1NC(O)c2cc(Br)cc(Br)c2O1,"[-0.591234, 0.730513, -0.52786, 0.388516, -0.57627, -0.095547, -0.147074, 0.11196, -0.112159, -0.16054, 0.030761, -0.063903, 0.194906, -0.276492, 0.355835, 0.065734, 0.391156, 0.137484, 0.144215]"
Cc1occc1CNC(=O)c1sccc1S(=O)(=O)C(F)F,"[-0.397318, 0.232183, -0.169983, 0.008385, -0.257419, -0.093065, 0.036871, -0.408392, 0.530209, -0.528622, -0.104455, 0.16708, -0.16728, -0.120868, -0.102262, 0.979465, -0.547836, -0.537402, 0.278402, -0.174089, -0.175679, 0.130547, 0.132278, 0.141089, 0.116151, 0.149157, 0.087621, 0.087003, 0.290419, 0.172462, 0.13597, 0.10938]"
COC(=O)C1=NN2C(=NC(c3ccccc3)=CC2c2ccccc2)N1,"[-0.131167, -0.228276, 0.53662, -0.512643, 0.164134, -0.289723, 1.3e-05, 0.453114, -0.587061, 0.204286, 0.042755, -0.135815, -0.100947, -0.109238, -0.101516, -0.141888, -0.319791, 0.111094, 0.041833, -0.13263, -0.093978, -0.102715, -0.095064, -0.150027, -0.35149, 0.114149, 0.123352, 0.114628, 0.109941, 0.108247, 0.107114, 0.110122, 0.109837, 0.1317, 0.081885, 0.108498, 0.109342, 0.108515, 0.110981, 0.114588, 0.367222]"
N#Cc1c(Cl)nsc1NC1CCCN(Cc2ccccc2)C1,"[-0.500185, 0.323613, -0.233503, 0.290013, -0.065841, -0.439478, 0.164673, 0.198643, -0.315336, 0.148084, -0.175424, -0.139357, -0.024174, -0.185574, -0.074719, 0.086276, -0.145117, -0.102294, -0.116536, -0.104317, -0.16274, -0.096914, 0.316805, 0.066906, 0.095664, 0.09434, 0.076652, 0.09164, 0.050175, 0.053637, 0.059733, 0.084557, 0.106017, 0.106507, 0.106074, 0.107744, 0.109649, 0.064836, 0.079272]"
Nc1ccc2nc(C(F)(F)F)n(-c3cccc(C(=O)O)c3)c(=O)c2c1,"[-0.660114, 0.315013, -0.191638, -0.127805, 0.190892, -0.390509, 0.140501, 0.713526, -0.238181, -0.22607, -0.233929, -0.178676, 0.159522, -0.119741, -0.079706, -0.073704, -0.05507, 0.642497, -0.550931, -0.554718, -0.136673, 0.497256, -0.516221, -0.097733, -0.226995, 0.340377, 0.333423, 0.129588, 0.127262, 0.131837, 0.118583, 0.118152, 0.432294, 0.13705, 0.130641]"
Cc1nn(C(=O)CCNC(=O)c2ccccc2)nc1C,"[-0.376411, 0.186103, -0.327374, 0.139038, 0.530837, -0.45819, -0.300384, 0.054446, -0.414153, 0.530554, -0.568899, -0.040886, -0.109124, -0.091398, -0.096521, -0.092625, -0.126704, -0.339778, 0.183013, -0.373922, 0.134287, 0.139685, 0.134405, 0.141005, 0.126145, 0.075409, 0.091865, 0.300614, 0.113194, 0.108612, 0.105593, 0.10759, 0.109462, 0.137022, 0.134436, 0.133057]"
Brc1sc(Br)c2c1C(=O)[C@H](O)[C@@H]2O,"[0.009013, 0.024093, 0.120862, -0.025722, -0.011154, -0.055548, -0.133055, 0.410312, -0.433127, 0.078888, -0.529166, 0.173733, -0.528576, 0.078105, 0.362331, 0.074654, 0.384358]"
CCN(CC)CCSC(=N[O-])c1cnsn1,"[-0.353047, 0.026022, -0.220469, 0.024336, -0.353678, -0.015072, -0.162982, -0.19381, -0.032244, -0.098273, -0.496512, 0.188893, 0.052277, -0.371838, 0.194396, -0.421634, 0.105118, 0.105224, 0.102334, 0.030553, 0.060486, 0.03384, 0.070439, 0.10696, 0.106552, 0.094768, 0.070694, 0.042216, 0.092771, 0.087418, 0.124261]"
[O-][N+](=O)c1nc(C)n(C)c1C(=O)OCc1ccccc1,"[-0.362568, 0.584852, -0.368066, 0.124721, -0.461927, 0.372381, -0.429195, 0.02598, -0.221934, -0.109295, 0.558761, -0.509801, -0.271758, 0.024913, 0.067248, -0.145173, -0.095384, -0.098957, -0.092163, -0.140483, 0.145536, 0.163352, 0.145945, 0.123625, 0.128552, 0.12347, 0.090039, 0.087331, 0.111163, 0.106024, 0.105896, 0.104174, 0.112741]"
Cc1nc(-c2ccccc2)nc(SCC(=O)N(C)C)c1Cl,"[-0.407026, 0.321392, -0.434398, 0.372599, -0.003849, -0.106204, -0.096708, -0.086294, -0.099548, -0.104603, -0.397548, 0.173892, -0.021119, -0.264799, 0.504412, -0.567903, -0.098195, -0.217736, -0.220143, -0.057079, -0.05763, 0.138557, 0.13959, 0.138376, 0.103408, 0.108532, 0.105427, 0.107968, 0.104276, 0.1361, 0.150245, 0.118376, 0.101925, 0.103244, 0.100637, 0.113699, 0.098129]"
COc1sc(S(C)(=O)=O)cc1S(C)(=O)=O,"[-0.139712, -0.131788, 0.203936, 0.103007, -0.226815, 1.166573, -0.523582, -0.609277, -0.588751, -0.054795, -0.260539, 1.186013, -0.525087, -0.61128, -0.606507, 0.119092, 0.129995, 0.114131, 0.180714, 0.181367, 0.192169, 0.155177, 0.194206, 0.177958, 0.173794]"
C#CCNC(=O)C1(Cc2cc(C3CCOC3)no2)CCCNC1,"[-0.37992, 0.000634, 0.062691, -0.416812, 0.518004, -0.538989, 0.004942, -0.24906, 0.266776, -0.354646, 0.193482, -0.039999, -0.182639, 0.072289, -0.306188, 0.040287, -0.283014, -0.07873, -0.166248, -0.158866, 0.016077, -0.445359, -0.033655, 0.251106, 0.117654, 0.094191, 0.292078, 0.124208, 0.108113, 0.167167, 0.08695, 0.089761, 0.08673, 0.057411, 0.046201, 0.049245, 0.069616, 0.075114, 0.074697, 0.079799, 0.07291, 0.059303, 0.063869, 0.244777, 0.071277, 0.076769]"
Clc1ccc(CON=C2c3nonc3CCC2)cc1,"[-0.143585, 0.156136, -0.157671, -0.104845, 0.053595, -0.006566, -0.1261, -0.197266, 0.174677, 0.047805, -0.202858, 0.065644, -0.244739, 0.166293, -0.176299, -0.109759, -0.197055, -0.121282, -0.158618, 0.132737, 0.108686, 0.087235, 0.088702, 0.112509, 0.112575, 0.084358, 0.093541, 0.108405, 0.110623, 0.115198, 0.127924]"
Cc1c(C#N)c2ncnc(-c3ccccc3)c2n1-c1ccccc1,"[-0.406839, 0.251147, -0.193896, 0.319128, -0.471833, 0.182288, -0.388489, 0.249555, -0.413549, 0.201596, 0.027419, -0.12831, -0.082329, -0.095669, -0.085641, -0.128491, -0.017966, -0.069945, 0.156302, -0.155387, -0.066631, -0.090794, -0.074236, -0.160527, 0.141739, 0.154394, 0.152811, 0.080834, 0.110773, 0.104561, 0.103359, 0.101854, 0.113404, 0.125763, 0.10815, 0.109545, 0.107153, 0.128758]"
[O-][N+](=O)c1ccc(N=C2CC(=O)CC(C)(C)C2)cc1,"[-0.408699, 0.584356, -0.409277, 0.02598, -0.096958, -0.176329, 0.260313, -0.398056, 0.357022, -0.359664, 0.535629, -0.48528, -0.329665, 0.257397, -0.391049, -0.39244, -0.291113, -0.17777, -0.097334, 0.13153, 0.127934, 0.159793, 0.137848, 0.118359, 0.128224, 0.111454, 0.116976, 0.121351, 0.11206, 0.11606, 0.11704, 0.106665, 0.121376, 0.13506, 0.131208]"
Cc1ccc(S(=O)(=O)c2nc(C)cc(C)c2S(C)(=O)=O)cc1,"[-0.384135, 0.189453, -0.160348, -0.064572, -0.104983, 1.026376, -0.566024, -0.563905, 0.0945, -0.35433, 0.358323, -0.409923, -0.255824, 0.228781, -0.397848, -0.224524, 1.165723, -0.528125, -0.601333, -0.571838, -0.075457, -0.157043, 0.127078, 0.122045, 0.121567, 0.117064, 0.115765, 0.137544, 0.135755, 0.136284, 0.140715, 0.133829, 0.144984, 0.132673, 0.179592, 0.178467, 0.19339, 0.122557, 0.117747]"
Cc1cc(-c2cn(C)nc2C2CCCN2C(=O)CC(C)(C)C)on1,"[-0.384773, 0.279811, -0.365022, 0.236179, -0.14831, -0.113854, 0.220109, -0.253469, -0.318455, 0.119745, 0.084676, -0.171047, -0.131965, -0.011931, -0.213216, 0.530059, -0.560692, -0.317503, 0.295464, -0.38793, -0.397822, -0.389389, -0.058792, -0.317454, 0.136544, 0.13488, 0.135505, 0.165294, 0.139364, 0.121971, 0.139073, 0.118012, 0.071297, 0.088124, 0.091919, 0.076753, 0.083317, 0.062685, 0.060017, 0.098463, 0.115056, 0.10513, 0.104809, 0.106305, 0.091859, 0.102847, 0.106975, 0.112738, 0.100632, 0.106008]"
Cc1ccccc1C1C=C(c2cccnc2)N=C2NC=NN12,"[-0.378538, 0.125362, -0.164381, -0.096559, -0.108676, -0.124601, -0.019571, 0.119713, -0.310353, 0.203776, 0.004657, -0.085317, -0.147062, 0.081407, -0.348188, 0.066821, -0.57983, 0.44723, -0.346111, 0.153292, -0.303686, -0.041261, 0.113608, 0.118005, 0.121962, 0.106042, 0.103511, 0.101781, 0.101587, 0.072789, 0.124174, 0.115334, 0.117684, 0.082662, 0.088881, 0.349629, 0.134224]"
O=C(O)Cc1c(I)ccc(F)c1F,"[-0.55598, 0.700555, -0.553039, -0.310544, 0.005176, 0.010188, -0.068862, -0.108903, -0.183515, 0.185217, -0.130844, 0.132132, -0.116169, 0.425662, 0.140455, 0.150873, 0.12533, 0.152269]"
O=S(=O)(c1cnc(Cl)s1)N1CCn2ccnc2C1,"[-0.540728, 1.129321, -0.539794, -0.242974, 0.079023, -0.333692, 0.209009, -0.012164, 0.148609, -0.30957, -0.036312, -0.04328, -0.027925, -0.144171, -0.042114, -0.458169, 0.261587, -0.080544, 0.145843, 0.104938, 0.0837, 0.103706, 0.088078, 0.13177, 0.117189, 0.096085, 0.112583]"
CCc1c(C)n(CC#N)c2nc3ccccc3n2c1=O,"[-0.323343, -0.086019, -0.192167, 0.232844, -0.408034, -0.11316, -0.051365, 0.298585, -0.423317, 0.386008, -0.526488, 0.166501, -0.168385, -0.102125, -0.111355, -0.165565, 0.105509, -0.182592, 0.495415, -0.50377, 0.105774, 0.108286, 0.098074, 0.075554, 0.089129, 0.144594, 0.153325, 0.142553, 0.140798, 0.149953, 0.124915, 0.106131, 0.108134, 0.125605]"
COc1cccc(-c2nc3cccc(Cl)n3c2N)c1,"[-0.133619, -0.214159, 0.269661, -0.252369, -0.057859, -0.192983, 0.090443, 0.036495, -0.479763, 0.299091, -0.199855, -0.066698, -0.241359, 0.227338, -0.08949, -0.115079, 0.234953, -0.676425, -0.246909, 0.10962, 0.095482, 0.096151, 0.117636, 0.106492, 0.108282, 0.141036, 0.118761, 0.147021, 0.313515, 0.320289, 0.134302]"
CCCCNC(=O)c1c(O)[nH]c(=O)n(-c2c(C)cc(C)cc2C)c1=O,"[-0.329687, -0.071165, -0.157673, 0.029475, -0.427372, 0.57446, -0.577261, -0.445086, 0.54277, -0.44436, -0.501792, 0.665947, -0.561518, -0.282033, 0.048413, 0.11505, -0.368271, -0.235823, 0.176289, -0.376883, -0.236004, 0.113193, -0.372121, 0.529112, -0.506127, 0.09885, 0.095047, 0.097449, 0.060661, 0.065119, 0.07872, 0.074399, 0.072548, 0.062493, 0.284747, 0.420475, 0.363584, 0.119075, 0.125318, 0.123941, 0.112203, 0.119763, 0.117485, 0.120874, 0.116188, 0.121262, 0.125317, 0.12295]"
S(=O)(=O)(c1c([N+]([O-])=O)c2c(nccc2)c(N)c1)c1c(C)cccc1,"[1.055487, -0.546289, -0.559002, -0.109292, -0.023502, 0.576777, -0.362286, -0.358228, 0.005116, 0.112337, -0.336849, 0.113506, -0.125631, -0.067883, 0.269465, -0.613513, -0.237261, -0.173082, 0.185262, -0.396844, -0.154018, -0.057174, -0.105257, -0.082179, 0.090349, 0.129334, 0.120489, 0.324572, 0.342591, 0.136123, 0.137653, 0.12023, 0.126661, 0.117298, 0.107573, 0.114704, 0.12276]"
[S+](O)(c1nc2c(n1C(OC(=O)C)C)cccc2)Cc1ncccc1,"[0.699288, -0.503503, 0.130759, -0.404025, 0.164778, 0.115025, -0.127011, 0.349261, -0.342415, 0.706996, -0.546121, -0.49935, -0.421361, -0.176073, -0.064806, -0.097526, -0.141946, -0.326771, 0.274117, -0.367809, 0.11572, -0.131621, -0.002755, -0.177367, 0.409522, 0.06145, 0.171921, 0.161828, 0.172744, 0.144281, 0.138564, 0.150215, 0.128704, 0.118052, 0.119055, 0.133108, 0.180144, 0.180523, 0.103482, 0.132373, 0.123899, 0.14465]"
CCC1=NC2(CCC3CNCC23)C(=O)N1CC1CC1,"[-0.311436, -0.164192, 0.369207, -0.539467, 0.131211, -0.165352, -0.159231, 0.000757, -0.024346, -0.462933, -0.016948, -0.070561, 0.459249, -0.536989, -0.210616, -0.023076, -0.029791, -0.242632, -0.241366, 0.107421, 0.115935, 0.110059, 0.112263, 0.097971, 0.08634, 0.093973, 0.079133, 0.082071, 0.066332, 0.06441, 0.051794, 0.245526, 0.053728, 0.074184, 0.07625, 0.085778, 0.091715, 0.087259, 0.111678, 0.11416, 0.116423, 0.114108]"
C[C@H]1CC[C@@H](O)C(C)(C)[C@@]12Cc1cc(C(=O)O)ccc1O2,"[-0.354076, 1.8e-05, -0.151481, -0.182366, 0.205941, -0.563117, 0.079422, -0.386366, -0.374323, 0.222932, -0.240915, -0.001018, -0.114124, -0.118512, 0.63981, -0.582161, -0.557052, -0.067378, -0.223166, 0.249355, -0.274944, 0.110958, 0.104213, 0.106174, 0.065596, 0.078207, 0.073616, 0.08094, 0.090485, 0.029153, 0.359493, 0.110249, 0.117766, 0.113023, 0.110927, 0.108898, 0.113875, 0.107207, 0.111877, 0.122072, 0.426843, 0.115039, 0.136909]"
Brc1cnc2cccc(-c3ncco3)n12,"[-0.044246, 0.046331, -0.033062, -0.433465, 0.296069, -0.170754, -0.06751, -0.154417, 0.089722, 0.300822, -0.399985, -0.048201, 0.009876, -0.177307, -0.033376, 0.139346, 0.146233, 0.118015, 0.138492, 0.14078, 0.136638]"
COc1ccc(Cl)c2c(=O)c(C)c(C(=O)O)n(C(C)C)c12,"[-0.127754, -0.235864, 0.162564, -0.158493, -0.156756, 0.145115, -0.107881, -0.161392, 0.403341, -0.470376, -0.028135, -0.346166, -0.011898, 0.651111, -0.516027, -0.535557, -0.153831, 0.227837, -0.389364, -0.405714, 0.090742, 0.091736, 0.093171, 0.107564, 0.140607, 0.129689, 0.128652, 0.115837, 0.127647, 0.426554, 0.047324, 0.118377, 0.119847, 0.128635, 0.11588, 0.111968, 0.12101]"
O=C1NN=C(c2ccc(-n3cncc3)cc2)C(CC)C1,"[-0.606221, 0.575498, -0.260605, -0.270461, 0.15492, 0.018701, -0.108854, -0.17271, 0.166289, 0.005573, 0.095996, -0.435679, -0.0439, -0.124252, -0.169157, -0.112802, -0.016966, -0.102266, -0.325733, -0.287109, 0.316533, 0.118187, 0.128111, 0.122535, 0.125891, 0.141436, 0.129132, 0.126629, 0.087139, 0.068348, 0.07777, 0.10593, 0.101706, 0.104527, 0.134359, 0.131502]"
Cc1nn(-c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(C)C)c(C)c1C,"[-0.376545, 0.206546, -0.371605, 0.01648, 0.352185, -0.50199, 0.263365, -0.174694, 0.465843, -0.529973, -0.184251, -0.20482, 0.563232, -0.572969, -0.128028, -0.197159, -0.019429, -0.062598, 0.102344, -0.359526, -0.363178, 0.146852, -0.382121, -0.079906, -0.325089, 0.125985, 0.13367, 0.126533, 0.120849, 0.123142, 0.114296, 0.12235, 0.113933, 0.124288, 0.087046, 0.097535, 0.05336, 0.107047, 0.107471, 0.107551, 0.109847, 0.106334, 0.098142, 0.136198, 0.129009, 0.128274, 0.113433, 0.118197, 0.112546]"
CC(C)(C)N1CCC(=O)Nc2cc(C(=O)O)ccc21,"[-0.413286, 0.355189, -0.418821, -0.412328, -0.261378, 0.005673, -0.286411, 0.60044, -0.6214, -0.428417, 0.149004, -0.17174, -0.083687, 0.651968, -0.591778, -0.549366, -0.085651, -0.163938, 0.130043, 0.111762, 0.124265, 0.120236, 0.12549, 0.115132, 0.116141, 0.122017, 0.113567, 0.115703, 0.081484, 0.063352, 0.132508, 0.117013, 0.326829, 0.13338, 0.433948, 0.117231, 0.125826]"
CN(C(=O)OCc1ccccc1)C(C)(C)C(=O)O,"[-0.227865, -0.215198, 0.658897, -0.570987, -0.314044, 0.033936, 0.0559, -0.14067, -0.099583, -0.100446, -0.09519, -0.133696, 0.19776, -0.408971, -0.403461, 0.619545, -0.543134, -0.520682, 0.124632, 0.110999, 0.099925, 0.075924, 0.084143, 0.104966, 0.103258, 0.102361, 0.10454, 0.113737, 0.124027, 0.126958, 0.13909, 0.126053, 0.118179, 0.127484, 0.421613]"
CN1CCC(N(C)C(=O)C(OC2CCCC2)c2ccccc2)C1=O,"[-0.211873, -0.10066, -0.027371, -0.191461, 0.015721, -0.139828, -0.226136, 0.448232, -0.533934, 0.034023, -0.314464, 0.22105, -0.178408, -0.116565, -0.114305, -0.201427, 0.039337, -0.147341, -0.096098, -0.102224, -0.091144, -0.1199, 0.435682, -0.56576, 0.103668, 0.119225, 0.102424, 0.066999, 0.070349, 0.098307, 0.098283, 0.100115, 0.110409, 0.121129, 0.095141, 0.064428, 0.021035, 0.091223, 0.06924, 0.061687, 0.06572, 0.066827, 0.062962, 0.091835, 0.070899, 0.106988, 0.103945, 0.102237, 0.102662, 0.117117]"
Cc1cccc2nc(Cc3ccc(F)cc3)c(C#N)n12,"[-0.409337, 0.25354, -0.229661, -0.043173, -0.204619, 0.308002, -0.488611, 0.219171, -0.22192, 0.084208, -0.117288, -0.230522, 0.293019, -0.169379, -0.226542, -0.113276, -0.066143, 0.259462, -0.448939, -0.028805, 0.146097, 0.143571, 0.14486, 0.134825, 0.119389, 0.146169, 0.120467, 0.113977, 0.117892, 0.140935, 0.142188, 0.110443]"
Cc1nc2c(C)ccc(Cl)c2c(N(C)C)c1CN,"[-0.403652, 0.286143, -0.395426, 0.157847, 0.09094, -0.367154, -0.144343, -0.169258, 0.129098, -0.146086, -0.106972, 0.140254, -0.121052, -0.223172, -0.222054, -0.11562, 0.046198, -0.685142, 0.131959, 0.127353, 0.129419, 0.115906, 0.116766, 0.11691, 0.11654, 0.122129, 0.101675, 0.081008, 0.106006, 0.108467, 0.096505, 0.086147, 0.061752, 0.073632, 0.272652, 0.284627]"
Cn1cc(C(=O)c2ccccc2)c(=O)c2ccccc12,"[-0.242206, 0.042603, 0.05698, -0.258286, 0.432014, -0.49943, -0.014048, -0.082933, -0.103373, -0.091739, -0.104786, -0.111244, 0.389771, -0.498429, -0.105234, -0.076003, -0.110195, -0.057795, -0.190105, 0.143655, 0.122022, 0.122557, 0.136395, 0.122287, 0.10297, 0.103801, 0.10221, 0.103308, 0.109715, 0.116616, 0.113179, 0.108346, 0.117375]"
Clc1ccc(Cn2c(CCCO)cnc2)cc1,"[-0.133943, 0.146377, -0.150994, -0.120892, 0.069449, -0.072261, -0.032225, 0.099765, -0.168563, -0.181676, 0.125454, -0.549959, -0.116858, -0.416135, 0.058477, -0.105792, -0.153309, 0.130101, 0.116279, 0.106347, 0.093547, 0.082397, 0.099696, 0.086997, 0.063966, 0.028024, 0.064533, 0.349911, 0.121891, 0.113123, 0.115418, 0.130854]"
O=C(N)[C@H]1C(=O)C=C2[C@@](C)([C@@H]3[C@@H]([C@H]4[C@@](C)([C@@H](O)CC4)CC3)CC2)C1,"[-0.59182, 0.631487, -0.715854, -0.226839, 0.486261, -0.490629, -0.339834, 0.158779, 0.106449, -0.369781, -0.049664, -0.014403, -0.041754, 0.09709, -0.362634, 0.214193, -0.570589, -0.209959, -0.156101, -0.178323, -0.14407, -0.150877, -0.180378, -0.189866, 0.350148, 0.334834, 0.1276, 0.130603, 0.120101, 0.110046, 0.115359, 0.057196, 0.052049, 0.051539, 0.099099, 0.112835, 0.10951, 0.017768, 0.378271, 0.0752, 0.081549, 0.068828, 0.072024, 0.068846, 0.077492, 0.079484, 0.067493, 0.081542, 0.069928, 0.101103, 0.097553, 0.093621, 0.087494]"
OC(CN1CCCC1)(c1ccc2c(c1)OCO2)C1CC1,"[-0.567818, 0.286063, -0.132612, -0.165761, -0.023321, -0.136057, -0.135134, -0.020685, -0.001242, -0.155283, -0.205154, 0.147589, 0.153066, -0.243901, -0.26512, 0.228569, -0.270844, -0.064805, -0.233838, -0.238579, 0.380217, 0.085068, 0.05538, 0.050869, 0.043647, 0.071335, 0.069277, 0.066532, 0.071251, 0.037518, 0.055077, 0.106559, 0.139254, 0.135328, 0.078889, 0.080485, 0.091223, 0.104503, 0.106113, 0.107905, 0.108439]"
CCOc1cc(OCC)c(C(N)=O)c(OCC)c1,"[-0.36538, 0.123714, -0.242847, 0.319933, -0.397537, 0.284564, -0.238238, 0.121902, -0.362945, -0.315365, 0.645457, -0.699654, -0.587157, 0.303306, -0.291375, 0.116472, -0.371821, -0.393608, 0.116044, 0.113608, 0.115965, 0.059658, 0.060549, 0.140482, 0.059985, 0.062948, 0.11311, 0.115274, 0.117807, 0.340207, 0.344879, 0.063473, 0.063492, 0.110077, 0.113179, 0.105355, 0.134488]"
COC(=O)C1NCC(C)(C)c2c(F)cc(F)cc21,"[-0.124134, -0.256784, 0.572875, -0.509894, -0.013331, -0.426564, -0.034804, 0.204059, -0.395662, -0.385435, -0.126234, 0.283657, -0.140785, -0.368389, 0.33166, -0.159641, -0.298421, 0.079818, 0.106854, 0.106065, 0.111507, 0.070735, 0.262194, 0.050751, 0.08293, 0.109024, 0.114167, 0.110657, 0.111818, 0.110613, 0.107052, 0.170408, 0.143234]"
CC(C)N1CC(C)(c2nc3c(C(N)=O)cccc3[nH]2)C1,"[-0.393511, 0.205462, -0.378319, -0.253925, -0.089108, 0.085538, -0.37846, 0.33339, -0.467899, 0.123382, -0.112171, 0.602078, -0.671244, -0.608214, -0.107599, -0.104322, -0.17394, 0.140353, -0.351323, -0.075453, 0.102792, 0.106131, 0.115225, 0.037533, 0.110467, 0.109962, 0.104303, 0.076274, 0.075327, 0.122396, 0.124737, 0.112384, 0.34502, 0.309077, 0.11144, 0.108569, 0.12585, 0.327332, 0.07658, 0.073886]"
COc1ccc2c(c1)CCN1C2CCN2C(=O)CCC12,"[-0.129165, -0.220868, 0.259501, -0.249775, -0.11045, -0.033844, 0.093108, -0.280283, -0.179853, -0.026003, -0.274381, 0.099893, -0.212522, -0.000814, -0.250324, 0.534707, -0.575739, -0.261378, -0.187459, 0.210225, 0.094039, 0.108316, 0.093942, 0.115287, 0.106057, 0.129857, 0.089284, 0.09092, 0.074886, 0.046254, 0.055423, 0.091412, 0.084817, 0.086895, 0.065987, 0.117394, 0.117992, 0.089697, 0.092876, 0.044088]"
Cc1cc(C)n(-c2ncnc3c2nnn3Cc2ccccc2Cl)n1,"[-0.385022, 0.28317, -0.364641, 0.223871, -0.39136, 0.03944, 0.322816, -0.417398, 0.288634, -0.419896, 0.237945, -0.060874, -0.181803, -0.085737, 0.032742, -0.064491, 0.014391, -0.125054, -0.096746, -0.071655, -0.154594, 0.09837, -0.089207, -0.374227, 0.130328, 0.131514, 0.130481, 0.157151, 0.127844, 0.141972, 0.126492, 0.094512, 0.119949, 0.112212, 0.116329, 0.110712, 0.111556, 0.130272]"
COCC(=O)NC[C@@H]1N[C@H](CO)[C@H]1c1ccc(C2=CCCC2)cc1,"[-0.136164, -0.240676, -0.07288, 0.530387, -0.585784, -0.401518, -0.023177, 0.118417, -0.508203, 0.110516, 0.058163, -0.542953, -0.116547, 0.082784, -0.144123, -0.133712, 0.050011, 0.043206, -0.174977, -0.113722, -0.109256, -0.158135, -0.138874, -0.153598, 0.084582, 0.103279, 0.084961, 0.088734, 0.087987, 0.294507, 0.084218, 0.083247, 0.052599, 0.245664, 0.047416, 0.050027, 0.053668, 0.380907, 0.087492, 0.106514, 0.100335, 0.106285, 0.068089, 0.067488, 0.065055, 0.065637, 0.074986, 0.075371, 0.101891, 0.099875]"
CC(=NNS(=O)(=O)c1ccccc1)C1C(=O)NC(=O)NC1=O,"[-0.427525, 0.349709, -0.263775, -0.431731, 1.149079, -0.575976, -0.589738, -0.111861, -0.057985, -0.063908, -0.070078, -0.095871, -0.07628, -0.336638, 0.592449, -0.48251, -0.504057, 0.716346, -0.565162, -0.499106, 0.601069, -0.504927, 0.149589, 0.143365, 0.153136, 0.321661, 0.114564, 0.11111, 0.111265, 0.11518, 0.122177, 0.179749, 0.366585, 0.360097]"
O=C1N(c2ccccc2)C2(O)C(=O)c3c(cccc3)C2(O)N1,"[-0.55689, 0.651957, -0.280863, 0.218806, -0.19886, -0.075713, -0.129936, -0.069577, -0.214695, 0.217543, -0.537126, 0.350519, -0.407029, -0.071507, -0.00361, -0.110103, -0.053605, -0.09682, -0.068755, 0.375557, -0.546854, -0.547133, 0.130306, 0.10754, 0.103623, 0.104976, 0.104623, 0.394142, 0.121002, 0.112964, 0.114287, 0.119689, 0.396302, 0.345239]"
O=C(OC(C)(C)C)N[C@H](C=O)CC1CCCCC1,"[-0.61272, 0.734213, -0.363845, 0.453489, -0.437522, -0.422812, -0.43928, -0.503649, 0.084662, 0.332904, -0.406091, -0.215612, 0.033136, -0.161444, -0.124723, -0.12261, -0.12709, -0.155995, 0.127595, 0.120611, 0.124685, 0.121008, 0.121186, 0.118488, 0.128476, 0.124344, 0.122166, 0.315678, 0.076079, 0.054908, 0.08367, 0.095439, 0.042426, 0.073742, 0.069544, 0.066408, 0.064852, 0.062494, 0.066728, 0.0667, 0.06441, 0.074518, 0.068835]"
CCOC(=O)C(C#N)c1nnc(-c2ccccc2)c(-c2ccccc2)n1,"[-0.366464, 0.123931, -0.271497, 0.605979, -0.501154, -0.220683, 0.317376, -0.429025, 0.35356, -0.237331, -0.14142, 0.10787, 0.030116, -0.125131, -0.090632, -0.090917, -0.087304, -0.120533, 0.207418, 0.01902, -0.112799, -0.089841, -0.088297, -0.092672, -0.118693, -0.369904, 0.12255, 0.118065, 0.119924, 0.073108, 0.073882, 0.179763, 0.115505, 0.109224, 0.106098, 0.108519, 0.108904, 0.111565, 0.110242, 0.107203, 0.110019, 0.114458]"
Cn1c(=O)c2c(C(=O)O)c3c(nc2n(C)c1=O)CCCCC3,"[-0.204344, -0.179791, 0.496677, -0.502658, -0.213411, -0.033467, 0.667305, -0.548035, -0.542618, -0.018705, 0.259708, -0.425491, 0.329232, -0.158176, -0.196456, 0.575859, -0.559689, -0.19119, -0.114438, -0.13629, -0.115791, -0.152711, 0.125269, 0.122923, 0.117121, 0.434147, 0.129284, 0.113532, 0.111237, 0.101658, 0.097808, 0.076478, 0.072674, 0.068266, 0.068593, 0.076692, 0.071324, 0.089509, 0.087969]"
O=C(OCC)c1n(Cc2cc(OC)c(OC)c(OC)c2)cc(C)c1C,"[-0.552611, 0.540904, -0.270473, 0.122165, -0.366917, -0.136237, 0.029225, -0.071378, 0.118076, -0.303562, 0.182691, -0.19564, -0.126451, 0.002951, -0.205262, -0.139661, 0.184812, -0.186589, -0.127368, -0.321514, -0.124902, 0.014157, -0.347375, 0.040461, -0.346151, 0.060527, 0.063551, 0.115283, 0.11528, 0.114585, 0.113671, 0.08872, 0.128673, 0.092332, 0.099539, 0.093348, 0.089815, 0.101608, 0.085072, 0.099256, 0.098878, 0.10903, 0.115399, 0.123607, 0.111406, 0.11831, 0.111609, 0.111315, 0.111984, 0.113852]"
N[C@@H](Cn1c2c(c(=O)[nH]c1=S)CCC2)C(=O)O,"[-0.673728, 0.060299, -0.07922, -0.067053, 0.194559, -0.17024, 0.537587, -0.543416, -0.394274, 0.375279, -0.545575, -0.125475, -0.110835, -0.196894, 0.64923, -0.546521, -0.536404, 0.284953, 0.289415, 0.058425, 0.109616, 0.099195, 0.336448, 0.090857, 0.08669, 0.084025, 0.08088, 0.100525, 0.115248, 0.436404]"
CC(=O)N1CC(CN)CC1c1ccc(F)cc1O,"[-0.471198, 0.576226, -0.600335, -0.20666, -0.04934, 0.001686, 0.041554, -0.695044, -0.206129, 0.120641, -0.135153, -0.070425, -0.27068, 0.319757, -0.164269, -0.35092, 0.306124, -0.482306, 0.150636, 0.139365, 0.14346, 0.066912, 0.084398, 0.065658, 0.034574, 0.061043, 0.276864, 0.288553, 0.096825, 0.092423, 0.034733, 0.110979, 0.140795, 0.163132, 0.386123]"
N#CC1(C#N)COC2=C(CCCC2)C1(C#N)C(N)=O,"[-0.355601, 0.248347, 0.043131, 0.25939, -0.351753, 0.009482, -0.219426, 0.219312, -0.127458, -0.143856, -0.118326, -0.117793, -0.194417, -0.051817, 0.249091, -0.387059, 0.570675, -0.664831, -0.511592, 0.108625, 0.122067, 0.080569, 0.094769, 0.078637, 0.079531, 0.075961, 0.077271, 0.105379, 0.106368, 0.343561, 0.371763]"
O=c1n(C)c(N(CC)CC)cc(-c2ncncc2)c1,"[-0.582126, 0.49593, -0.081277, -0.222579, 0.287957, -0.233232, 0.033152, -0.363224, 0.031634, -0.355112, -0.342818, 0.110862, 0.266058, -0.393196, 0.262798, -0.381085, 0.152484, -0.225831, -0.32204, 0.126182, 0.112484, 0.111667, 0.066803, 0.070145, 0.104839, 0.107086, 0.116768, 0.075336, 0.049754, 0.113707, 0.104874, 0.110818, 0.129627, 0.083897, 0.093867, 0.139484, 0.144306]"
S1(=O)(=O)N(CC)C=C(C(=O)OCC)C(CCc2ccccc2)N1,"[1.245643, -0.555118, -0.541261, -0.247563, 0.042793, -0.362733, 0.052504, -0.279779, 0.575203, -0.541458, -0.312267, 0.126924, -0.36698, 0.200941, -0.185795, -0.167704, 0.108229, -0.163636, -0.094366, -0.114787, -0.100128, -0.154341, -0.551996, 0.083634, 0.091243, 0.118177, 0.118025, 0.113326, 0.12286, 0.062165, 0.060591, 0.113484, 0.115731, 0.114266, 0.062981, 0.104771, 0.086816, 0.081303, 0.090797, 0.107164, 0.098852, 0.102159, 0.103718, 0.111223, 0.324388]"
Cn1cccc1CNC1C2COC(O2)C(N2CCCC2)C1O,"[-0.220093, 0.062406, -0.126576, -0.218697, -0.276289, 0.077622, -0.03641, -0.428993, 0.014838, 0.118312, -0.004579, -0.329485, 0.308306, -0.344771, -0.062907, -0.22815, -0.037604, -0.144576, -0.143318, -0.033032, 0.180995, -0.569305, 0.11338, 0.09906, 0.107979, 0.113413, 0.12259, 0.13032, 0.064452, 0.071683, 0.233687, 0.079462, 0.076685, 0.073565, 0.081037, 0.053661, 0.062158, 0.079093, 0.05694, 0.072658, 0.067589, 0.06761, 0.073216, 0.060073, 0.070511, 0.045941, 0.365543]"
S(C(=N)N)CCCn1c2c(cccc2)c(C2=CC(=O)NC2=O)c1,"[-0.162173, 0.499247, -0.754723, -0.699428, -0.110193, -0.155715, -0.026835, 0.004047, 0.104885, -0.015944, -0.124835, -0.120069, -0.097989, -0.173141, -0.070044, 0.005655, -0.323591, 0.590893, -0.513827, -0.533639, 0.554283, -0.495809, -0.052462, 0.322002, 0.348046, 0.351771, 0.099023, 0.114204, 0.083393, 0.087432, 0.098846, 0.087066, 0.10602, 0.105402, 0.105769, 0.115083, 0.15486, 0.358964, 0.133526]"
COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1ccsc1,"[-0.127905, -0.234851, 0.592134, -0.549194, -0.197001, -0.026054, -0.209908, 0.121467, -0.170517, -0.179926, 0.119511, -0.270812, -0.075071, 0.081156, -0.169956, -0.069267, -0.152665, 0.1325, -0.154434, -0.187719, 0.108368, -0.234673, 0.103581, 0.105582, 0.109772, 0.105906, 0.076068, 0.083334, 0.081212, 0.05047, 0.07839, 0.077671, 0.082985, 0.086855, 0.058613, 0.09091, 0.090862, 0.119871, 0.133696, 0.156593, 0.162445]"
ClC#C[C@H]1O[C@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O,"[0.099387, -0.073381, -0.169524, 0.200702, -0.313751, 0.227877, -0.163338, 0.274568, -0.479526, 0.276227, -0.506884, 0.439118, -0.630403, -0.057754, -0.386843, 0.141448, 0.108712, -0.521802, 0.135682, -0.540962, 0.085235, 0.082119, 0.080668, 0.347537, 0.348192, 0.113449, 0.081485, 0.364897, 0.060562, 0.376301]"
O=C1N(c2nc3c(n2C)cccc3)C(=O)C2C1CC(C)=CC2,"[-0.472152, 0.533577, -0.3129, 0.387161, -0.496144, 0.155118, 0.085807, -0.070834, -0.207815, -0.186609, -0.100488, -0.117222, -0.15674, 0.538164, -0.467568, -0.125028, -0.124741, -0.180154, 0.13203, -0.377165, -0.19929, -0.122041, 0.116263, 0.115954, 0.131296, 0.118393, 0.106161, 0.103423, 0.126315, 0.113111, 0.119122, 0.100054, 0.096648, 0.117548, 0.114878, 0.116199, 0.104523, 0.093414, 0.091729]"
CNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1,"[-0.184383, -0.346151, 0.508494, -0.549717, 0.062347, -0.099318, -0.145998, 0.227837, -0.220439, 1.063884, -0.529046, -0.540846, -0.13069, -0.054257, -0.147307, 0.183654, -0.109786, -0.143739, -0.053267, 0.102653, 0.118079, 0.102659, 0.322054, 0.137049, 0.147877, 0.142645, 0.135712]"
S([C@@]12N(C(=O)C(=C)N(C)C1=O)[C@H]1C(=CC=C[C@@H]1O)C2)C,"[-0.109106, 0.105454, -0.213552, 0.461868, -0.492282, 0.076037, -0.35883, -0.095984, -0.208372, 0.418663, -0.501356, 0.033105, 0.065318, -0.15666, -0.10787, -0.152191, 0.218492, -0.591258, -0.230542, -0.349301, 0.162775, 0.160035, 0.124802, 0.118064, 0.113917, 0.08703, 0.122448, 0.106483, 0.119397, 0.037773, 0.357189, 0.124552, 0.126409, 0.145557, 0.151573, 0.130361]"
S(=O)(=O)(C1(C(=O)NC2Cn3c(ncc3)CC2)CCCC1)C,"[1.130793, -0.584278, -0.607955, -0.128734, 0.521412, -0.533006, -0.448941, 0.150703, -0.082654, -0.012893, 0.278935, -0.474433, -0.046103, -0.157906, -0.200668, -0.174351, -0.1639, -0.111602, -0.111832, -0.149587, -0.522305, 0.298549, 0.074145, 0.095177, 0.087188, 0.113489, 0.130512, 0.113027, 0.103362, 0.096365, 0.092174, 0.089813, 0.091709, 0.073589, 0.075763, 0.079274, 0.073121, 0.09463, 0.087159, 0.190268, 0.182817, 0.187175]"
O=C1N=C2N(OC(C)=C2)C(=N\[H])/C1=C/c1c2c([nH]c1C)ccc(C)c2,"[-0.495224, 0.543458, -0.552985, 0.38067, -0.080815, -0.149732, 0.369777, -0.420095, -0.387464, 0.393936, -0.677621, 0.317284, -0.214399, 0.027588, -0.125348, -0.018535, 0.152464, -0.342349, 0.284801, -0.400553, -0.191529, -0.17207, 0.141254, -0.369335, -0.201182, 0.156285, 0.156786, 0.156949, 0.194264, 0.102263, 0.335591, 0.12545, 0.133503, 0.147919, 0.119832, 0.107491, 0.113028, 0.113045, 0.114638, 0.110961]"
COc1ccc(S(=O)(=O)CCc2nnc(NC(C)=O)s2)cc1,"[-0.136927, -0.202194, 0.28756, -0.206051, -0.057995, -0.149912, 1.087864, -0.59401, -0.596035, -0.298584, -0.147154, 0.173015, -0.210412, -0.317708, 0.301865, -0.416799, 0.659025, -0.486674, -0.548238, -0.02918, -0.043952, -0.238322, 0.100916, 0.114447, 0.102497, 0.137502, 0.123957, 0.137111, 0.136433, 0.117872, 0.119379, 0.340889, 0.166294, 0.159018, 0.157975, 0.12493, 0.131598]"
FC(F)(F)C(F)(F)c1ccc(Br)nn1,"[-0.20914, 0.636638, -0.206938, -0.218034, 0.322476, -0.171113, -0.177897, 0.048393, -0.055332, -0.097289, 0.212995, -0.066287, -0.18108, -0.131979, 0.142336, 0.152251]"
CN1CC[C@]2(c3cccc(O)c3)C[C@H]3CCCC[C@@H]3[C@H]1C2,"[-0.231821, -0.184015, -0.016696, -0.192881, 0.122058, 0.087162, -0.19859, -0.060066, -0.284978, 0.337348, -0.507787, -0.281428, -0.213311, 0.00757, -0.152761, -0.122899, -0.12337, -0.153563, -0.054428, 0.09626, -0.232226, 0.073178, 0.09572, 0.095671, 0.03795, 0.063887, 0.080605, 0.081029, 0.105975, 0.100254, 0.123617, 0.39536, 0.125333, 0.074093, 0.077213, 0.047929, 0.067062, 0.067813, 0.060597, 0.066912, 0.064237, 0.061387, 0.068699, 0.06212, 0.052547, 0.038882, 0.081965, 0.090385]"
Cc1coc2c1c(C)cc1oc(=O)c3c(c21)CCC3,"[-0.347266, 0.055432, -0.065765, -0.158597, 0.193079, -0.14871, 0.184586, -0.367309, -0.308356, 0.272144, -0.262489, 0.556466, -0.534211, -0.140709, 0.13531, -0.181544, -0.164525, -0.111327, -0.128093, 0.121668, 0.119748, 0.119615, 0.132928, 0.12394, 0.123851, 0.123333, 0.141602, 0.097736, 0.098328, 0.074987, 0.074534, 0.084975, 0.084639]"
CC1CN(C(C)C(=O)N2c3ccccc3NC(=O)C2(C)C)CCO1,"[-0.403702, 0.236564, -0.111152, -0.197325, 0.027345, -0.38038, 0.49795, -0.480648, -0.255794, 0.089007, -0.157873, -0.111291, -0.098046, -0.199646, 0.156335, -0.40597, 0.507383, -0.541518, 0.220583, -0.401409, -0.399977, -0.078252, 0.051082, -0.329903, 0.118801, 0.111807, 0.116093, 0.022822, 0.071348, 0.091822, 0.062807, 0.11522, 0.122941, 0.118499, 0.109155, 0.107564, 0.107692, 0.126072, 0.336548, 0.130843, 0.123035, 0.124958, 0.134271, 0.118794, 0.134588, 0.065986, 0.073579, 0.046945, 0.074449]"
O=C(NN=CC(=O)c1ccccc1)c1c(C)cc(C)cc1,"[-0.497793, 0.537948, -0.284726, -0.072871, -0.080334, 0.430838, -0.460738, -0.033614, -0.10483, -0.102265, -0.083566, -0.09301, -0.10525, -0.138059, 0.155485, -0.381764, -0.224598, 0.172415, -0.377151, -0.169774, -0.108665, 0.293893, 0.11818, 0.111568, 0.1099, 0.106184, 0.109193, 0.10007, 0.120796, 0.124895, 0.128393, 0.115031, 0.118499, 0.121658, 0.120003, 0.111139, 0.112921]"
O=C(O)C1Nc2cc(Cl)cc(Cl)c2C2C=CCC12,"[-0.534804, 0.641925, -0.537104, 0.010784, -0.393529, 0.235529, -0.293881, 0.189648, -0.132778, -0.280225, 0.138316, -0.105244, -0.096839, -0.005732, -0.158151, -0.097739, -0.157607, -0.024425, 0.427458, 0.077679, 0.282801, 0.144979, 0.14385, 0.067996, 0.099865, 0.109616, 0.089643, 0.081183, 0.076784]"
Cc1ccc(C)c2c1CCNC2C1=CC(O)C(O)C(O)C1,"[-0.366799, 0.091528, -0.17295, -0.172179, 0.105213, -0.368131, -0.072315, 0.014899, -0.191671, 0.018594, -0.458898, 0.09401, 0.063833, -0.220612, 0.207994, -0.57432, 0.118569, -0.57826, 0.192736, -0.575439, -0.250733, 0.116849, 0.112975, 0.111, 0.102365, 0.103488, 0.118854, 0.111043, 0.116126, 0.083432, 0.086, 0.068492, 0.062183, 0.245596, 0.062979, 0.117282, 0.040985, 0.382883, 0.055609, 0.385964, 0.039445, 0.381625, 0.097633, 0.092121]"
COc1c(NCCO)c2cc(Cl)ccc2oc1=O,"[-0.137098, -0.200322, -0.103978, 0.172731, -0.297654, -0.010377, 0.082532, -0.546858, -0.07008, -0.175659, 0.138876, -0.136231, -0.12469, -0.174628, 0.252263, -0.260181, 0.496525, -0.535315, 0.107196, 0.100062, 0.086056, 0.288387, 0.087773, 0.091774, 0.048195, 0.054889, 0.377432, 0.112585, 0.132155, 0.143639]"
O=c1n(C(C2CC2)CC)nc(C)nc1Nc1c(C)nc(OC)c(C)c1,"[-0.543616, 0.343005, 0.042458, 0.084711, -0.051439, -0.23024, -0.242128, -0.125021, -0.320387, -0.359299, 0.397619, -0.419215, -0.457119, 0.292541, -0.320032, 0.094971, 0.230547, -0.394837, -0.459575, 0.337371, -0.213183, -0.130673, 0.019247, -0.348753, -0.177175, 0.075954, 0.086352, 0.110715, 0.112863, 0.117681, 0.111771, 0.078496, 0.073086, 0.104068, 0.103929, 0.101359, 0.137302, 0.135844, 0.135253, 0.291387, 0.135715, 0.128835, 0.127223, 0.106866, 0.098762, 0.095453, 0.12147, 0.118109, 0.117805, 0.123926]"
CCOC(=O)C(C)(COc1cccc(F)c1F)NC,"[-0.374879, 0.126353, -0.282809, 0.550877, -0.516607, 0.139952, -0.39474, -0.023818, -0.179945, 0.16145, -0.220793, -0.064308, -0.251659, 0.202007, -0.136274, 0.048456, -0.11777, -0.426781, -0.16332, 0.117279, 0.119559, 0.12045, 0.070749, 0.065253, 0.119333, 0.122821, 0.12412, 0.08011, 0.087678, 0.137514, 0.115471, 0.145952, 0.2445, 0.068777, 0.095136, 0.089906]"
CC(CF)NCC(O)COc1cccc2[nH]c3ccccc3c12,"[-0.385955, 0.154395, 0.059881, -0.207108, -0.451366, -0.071959, 0.203004, -0.557929, -0.020393, -0.214359, 0.248027, -0.290671, -0.056663, -0.250298, 0.204427, -0.349003, 0.181587, -0.208535, -0.096138, -0.136132, -0.125436, -0.009363, -0.159822, 0.115345, 0.117194, 0.113425, 0.039767, 0.047623, 0.058777, 0.241756, 0.078561, 0.053219, 0.065875, 0.371898, 0.072177, 0.076404, 0.119389, 0.101784, 0.121993, 0.31959, 0.120906, 0.101665, 0.100809, 0.101655]"
O=C1NN(Cc2ccccc2)C(=O)C2N=CN(Cc3ccccc3)C2N1,"[-0.589946, 0.667133, -0.411435, -0.107261, -0.095626, 0.073123, -0.136451, -0.085617, -0.102918, -0.089893, -0.15358, 0.471721, -0.475506, -0.028297, -0.424316, 0.198949, -0.183462, -0.063872, 0.075263, -0.154372, -0.092716, -0.102166, -0.093099, -0.144727, 0.208534, -0.487502, 0.274843, 0.086745, 0.114491, 0.110857, 0.105978, 0.105363, 0.104183, 0.108623, 0.107386, 0.113915, 0.075572, 0.096941, 0.108313, 0.105924, 0.105502, 0.107125, 0.106033, 0.058091, 0.332152]"
Cc1ccc(C)c(CSc2ccnc3c2c(=O)n(C)c(=O)n3C)c1,"[-0.369668, 0.150033, -0.165811, -0.160865, 0.098786, -0.368271, 0.054035, -0.169574, -0.084977, 0.127162, -0.214617, 0.142201, -0.392645, 0.337017, -0.223132, 0.489506, -0.488089, -0.186397, -0.203461, 0.579371, -0.557016, -0.165054, -0.201676, -0.209631, 0.114936, 0.117469, 0.114933, 0.106486, 0.102411, 0.109707, 0.115176, 0.119654, 0.118273, 0.101148, 0.126686, 0.098863, 0.116562, 0.126844, 0.120258, 0.130185, 0.114109, 0.11367, 0.115405]"
COc1cc2nc(Cl)c(CC#N)cc2c(OC)c1OC,"[-0.13114, -0.174559, 0.207498, -0.35551, 0.254382, -0.394322, 0.253982, -0.110448, -0.000731, -0.191085, 0.325582, -0.471039, -0.096635, -0.090565, 0.139291, -0.176159, -0.130231, 0.012491, -0.200129, -0.142453, 0.105829, 0.1045, 0.112668, 0.139825, 0.142416, 0.150703, 0.124986, 0.098465, 0.098131, 0.105449, 0.089026, 0.1062, 0.093582]"
Ic1ccccc1NCc1cncnc1,"[-0.087912, -0.051552, -0.106438, -0.135158, -0.073997, -0.207024, 0.213836, -0.389614, -0.006776, -0.006395, 0.089185, -0.36731, 0.250218, -0.367446, 0.104062, 0.116637, 0.111312, 0.108603, 0.112111, 0.250357, 0.087057, 0.071039, 0.099417, 0.085308, 0.10048]"
CCOC(=O)c1c(O)n(CC#N)c2nc(C)ncc2c1=O,"[-0.366191, 0.126364, -0.288778, 0.641788, -0.532884, -0.395146, 0.435384, -0.438142, -0.149686, -0.054561, 0.29478, -0.40764, 0.344523, -0.471803, 0.506994, -0.440765, -0.431303, 0.17902, -0.196844, 0.430914, -0.508978, 0.11606, 0.119087, 0.114188, 0.066308, 0.068263, 0.401802, 0.133084, 0.157213, 0.153062, 0.141957, 0.144939, 0.106992]"
Nc1cc(=O)[nH]c(=O)n1-c1ccc(F)c(Cl)c1,"[-0.635244, 0.473019, -0.547268, 0.602676, -0.593017, -0.500961, 0.665754, -0.586498, -0.276152, 0.178833, -0.126484, -0.184998, 0.244033, -0.137105, 0.043151, -0.082788, -0.201626, 0.359044, 0.332294, 0.173249, 0.354871, 0.141433, 0.150978, 0.152806]"
O(c1nc(C)nc(NCc2cnccc2)c1C#N)C,"[-0.195027, 0.447334, -0.539058, 0.51935, -0.437648, -0.504939, 0.41328, -0.347779, -0.010746, 0.026315, 0.035763, -0.344091, 0.089199, -0.143467, -0.08344, -0.292535, 0.316536, -0.465631, -0.126589, 0.139953, 0.147677, 0.148571, 0.296386, 0.092499, 0.087021, 0.090371, 0.083838, 0.120958, 0.108962, 0.106132, 0.115228, 0.105579]"
Clc1c(=O)n2c3n(nnc3c1)C[C@H]1O[C@@H]2[C@H](O)[C@@H]1O,"[-0.086328, -0.012069, 0.453495, -0.525855, -0.188581, 0.172615, 0.045246, -0.127876, -0.227686, 0.04142, -0.115581, -0.111342, 0.118723, -0.306362, 0.226537, 0.101247, -0.542983, 0.139507, -0.54338, 0.160212, 0.114844, 0.108427, 0.085785, 0.088872, 0.072154, 0.410984, 0.068339, 0.379639]"
Cc1cccc(C(=O)N(C)CC(N)=O)c1I,"[-0.373331, 0.141399, -0.151576, -0.083212, -0.104634, -0.052185, 0.469497, -0.542898, -0.116491, -0.212054, -0.185192, 0.621679, -0.70027, -0.57001, -0.032592, -0.074454, 0.122277, 0.118974, 0.123914, 0.113487, 0.11159, 0.12089, 0.124394, 0.108956, 0.104724, 0.110458, 0.113968, 0.341991, 0.350701]"
[O-][N+](=O)c1c(N(Cc2ccccc2)C)ccc(-c2cnc(N)nc2)c1,"[-0.373427, 0.59424, -0.362239, -0.013267, 0.136983, -0.166736, -0.066435, 0.084663, -0.158977, -0.094122, -0.112068, -0.093695, -0.134455, -0.223511, -0.158338, -0.118377, 0.078415, -0.091843, 0.122055, -0.474819, 0.593442, -0.688181, -0.476573, 0.123016, -0.176176, 0.061554, 0.088256, 0.106044, 0.100881, 0.103775, 0.104695, 0.102387, 0.102655, 0.086, 0.107493, 0.128, 0.116342, 0.096391, 0.353345, 0.362081, 0.094073, 0.136451]"
COc1cc(C2N(C)C(=O)c3ccccc3N2C)ccc1O,"[-0.120714, -0.198006, 0.152772, -0.24694, 0.004344, 0.166903, -0.169816, -0.20795, 0.477732, -0.561462, -0.157829, -0.06838, -0.152497, -0.056463, -0.216005, 0.186519, -0.169153, -0.213462, -0.126584, -0.225635, 0.199312, -0.487055, 0.096716, 0.091783, 0.096209, 0.125628, 0.057735, 0.100012, 0.124446, 0.104186, 0.112022, 0.106238, 0.105273, 0.114095, 0.115707, 0.112277, 0.094976, 0.100336, 0.128458, 0.404272]"
S=c1n2nc(SCc3ccccc3)nc2[nH]c(C)c1,"[-0.431492, 0.250951, 0.058489, -0.35638, 0.289799, -0.032967, -0.178437, 0.102583, -0.145449, -0.091341, -0.103173, -0.09132, -0.147562, -0.527229, 0.440286, -0.349093, 0.340286, -0.413968, -0.329706, 0.11726, 0.116391, 0.11122, 0.106372, 0.106012, 0.106432, 0.113301, 0.346109, 0.143304, 0.144121, 0.151017, 0.154185]"
Brc1nc(NC)cc(S(=O)(=O)c2ccc(N)cc2)c1,"[-0.138737, 0.289118, -0.431458, 0.407731, -0.344984, -0.167078, -0.261244, -0.004127, 1.03668, -0.577094, -0.570094, -0.164563, -0.057858, -0.227424, 0.337502, -0.659931, -0.231049, -0.056668, -0.252629, 0.30292, 0.106798, 0.090705, 0.105397, 0.14496, 0.121474, 0.128075, 0.336003, 0.346662, 0.130088, 0.119438, 0.141386]"
CC(CS(=O)(=O)c1ccc(Br)cc1)C(=O)N(C)C,"[-0.356424, -0.015114, -0.33178, 1.087612, -0.584744, -0.588812, -0.109851, -0.060207, -0.131985, 0.133251, -0.117576, -0.131003, -0.059661, 0.467353, -0.559541, -0.079885, -0.226073, -0.228391, 0.1246, 0.121002, 0.111111, 0.078342, 0.143078, 0.13961, 0.130328, 0.134862, 0.133355, 0.12999, 0.10242, 0.101189, 0.118292, 0.118207, 0.106257, 0.100188]"
ClC1=C(C=NN=C2SCC(=O)N2)CCc2c1cccc2,"[-0.120367, 0.061257, -0.005568, 0.065811, -0.173281, -0.346996, 0.322181, -0.037033, -0.295878, 0.616121, -0.528949, -0.419275, -0.144971, -0.165039, 0.085274, -0.001791, -0.124975, -0.104944, -0.089599, -0.158744, 0.090879, 0.167657, 0.164662, 0.351372, 0.095403, 0.093395, 0.088799, 0.092959, 0.102897, 0.105736, 0.104724, 0.10828]"
CSc1c(C#N)ccc(OCCN(C)C)c1F,"[-0.351643, -0.028581, -0.067502, 0.008939, 0.267658, -0.454379, -0.099369, -0.182178, 0.174325, -0.202857, 0.037124, -0.063969, -0.142673, -0.227696, -0.228502, 0.141237, -0.124868, 0.140612, 0.131115, 0.15605, 0.133891, 0.146804, 0.071581, 0.073571, 0.055458, 0.083601, 0.075485, 0.103583, 0.09834, 0.076117, 0.099224, 0.0995]"
O1[C@@]2(OCCc3c2cccc3)[C@H](O)[C@@H](O)C[C@H]1CCO,"[-0.363558, 0.370932, -0.339342, 0.097808, -0.2211, 0.100218, -0.071971, -0.106456, -0.114115, -0.097209, -0.161602, 0.064181, -0.526654, 0.197219, -0.570959, -0.287945, 0.219665, -0.239599, 0.130749, -0.562063, 0.053152, 0.057335, 0.095336, 0.103399, 0.101121, 0.103975, 0.101826, 0.108136, 0.062858, 0.371586, 0.058606, 0.378066, 0.102044, 0.101949, 0.027436, 0.092896, 0.092503, 0.061044, 0.038289, 0.370243]"
CCC1(CC)CC2(CC(CC)(CC)NC(=O)N2)NC(=O)N1,"[-0.323409, -0.152385, 0.275728, -0.16729, -0.323944, -0.312535, 0.441158, -0.314971, 0.275999, -0.153059, -0.31931, -0.162663, -0.317397, -0.520172, 0.693234, -0.668845, -0.542928, -0.542333, 0.696846, -0.670469, -0.520781, 0.104099, 0.111036, 0.105309, 0.083006, 0.084411, 0.084513, 0.083957, 0.109966, 0.095223, 0.107216, 0.105586, 0.11, 0.103152, 0.11083, 0.082892, 0.080753, 0.105855, 0.103585, 0.108387, 0.084857, 0.072787, 0.099611, 0.104284, 0.106539, 0.318077, 0.328889, 0.332088, 0.302619]"
COc1nc(N)nc2[nH]c(C(=O)OC(C)C)cc12,"[-0.129401, -0.195869, 0.445609, -0.591208, 0.624035, -0.682833, -0.599389, 0.383657, -0.319918, 0.001109, 0.541174, -0.552557, -0.304675, 0.3039, -0.407653, -0.400339, -0.172625, -0.220795, 0.102788, 0.103706, 0.109594, 0.358041, 0.353202, 0.342077, 0.043027, 0.122605, 0.121068, 0.119855, 0.11997, 0.117992, 0.118439, 0.145414]"
CN1CCN(S(=O)(=O)C2CC2c2ccccc2)CC1,"[-0.235324, -0.188058, -0.054001, -0.026847, -0.309021, 1.115956, -0.589993, -0.600537, -0.239023, -0.232209, -0.029602, 0.092135, -0.154467, -0.09941, -0.114583, -0.097609, -0.155832, -0.037076, -0.052691, 0.10005, 0.104875, 0.080155, 0.096656, 0.067806, 0.066841, 0.077076, 0.146714, 0.131343, 0.139814, 0.109975, 0.118176, 0.110378, 0.110179, 0.108964, 0.115203, 0.102258, 0.086993, 0.068757, 0.065978]"
O=C(O)C1=C(Nc2ccc(C(=O)O)cc2)OCC1=O,"[-0.607304, 0.691629, -0.530871, -0.454686, 0.461201, -0.350364, 0.255099, -0.188232, -0.089481, -0.099913, 0.640551, -0.530235, -0.542023, -0.066642, -0.18504, -0.2058, -0.075751, 0.444846, -0.495095, 0.4272, 0.32276, 0.130442, 0.118173, 0.413716, 0.125873, 0.137171, 0.12566, 0.127116]"
s1c2c(cccc2)c(N2CCOCC2)c([N+]([O-])=O)c1=O,"[-0.143173, 0.055665, -0.046441, -0.102819, -0.100012, -0.073396, -0.123161, 0.219527, 0.045237, -0.095041, 0.040428, -0.281067, 0.04257, -0.089893, -0.252419, 0.600441, -0.470831, -0.407361, 0.376659, -0.413518, 0.11818, 0.114362, 0.116635, 0.123314, 0.10867, 0.118238, 0.060099, 0.096917, 0.071981, 0.076166, 0.109854, 0.10419]"
CC(C)NC(=O)Nc1ccc(CNC(=O)C2(C#N)CCCC2)cc1,"[-0.391171, 0.271837, -0.397919, -0.51008, 0.679801, -0.593747, -0.471072, 0.256477, -0.189967, -0.127835, 0.036193, -0.017304, -0.40352, 0.509935, -0.575423, 0.02105, 0.295726, -0.462403, -0.163088, -0.124776, -0.121906, -0.161796, -0.122372, -0.210191, 0.118323, 0.109503, 0.110384, 0.054384, 0.109504, 0.114985, 0.114676, 0.305199, 0.307379, 0.127766, 0.11146, 0.077463, 0.069161, 0.313121, 0.087085, 0.104623, 0.081984, 0.079916, 0.069385, 0.082554, 0.10238, 0.093845, 0.106561, 0.12191]"
COC(=O)C1(C)C(=O)CC2CCC1N2Cc1cccc(OC)c1,"[-0.129011, -0.23995, 0.578145, -0.518933, -0.099168, -0.358471, 0.491249, -0.468919, -0.30771, 0.130826, -0.191701, -0.192601, 0.082304, -0.243012, -0.059416, 0.113578, -0.184946, -0.068604, -0.232656, 0.267635, -0.217312, -0.132908, -0.305476, 0.104906, 0.112047, 0.101562, 0.119847, 0.123645, 0.11326, 0.125504, 0.117999, 0.059877, 0.079764, 0.088747, 0.085314, 0.089742, 0.06884, 0.081836, 0.061754, 0.104457, 0.102242, 0.126306, 0.108926, 0.096078, 0.096519, 0.117885]"
N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1C1(C#N)CC1,"[-0.447358, 0.286611, -0.1909, 0.467022, -0.614167, -0.479865, 0.349945, -0.159784, -0.031292, -0.15024, -0.122739, -0.15187, -0.021829, -0.178911, 0.28511, -0.445319, 0.092296, 0.067865, 0.270326, -0.437814, -0.21603, -0.217828, 0.356117, 0.344935, 0.081678, 0.079257, 0.07931, 0.086684, 0.068358, 0.072863, 0.081974, 0.074787, 0.075256, 0.079975, 0.136661, 0.143756, 0.144455, 0.140707]"
CC(=O)C(C#N)c1nc2sc3c(c2c(=O)[nH]1)CCCC3,"[-0.481384, 0.560437, -0.443848, -0.228615, 0.318013, -0.427843, 0.399446, -0.427037, 0.173074, 0.028022, -0.010225, 0.047379, -0.203647, 0.557446, -0.551506, -0.417145, -0.150159, -0.12712, -0.118316, -0.149023, 0.150627, 0.166889, 0.159413, 0.163246, 0.343815, 0.087277, 0.093981, 0.075256, 0.075176, 0.076164, 0.07515, 0.090309, 0.094745]"
Brc1sc(C2SCC(=O)N2CCSC)cc1,"[-0.055237, 0.006796, 0.071209, -0.0342, 0.086309, -0.121218, -0.279285, 0.540601, -0.536069, -0.207374, -0.018468, -0.174218, -0.106, -0.352784, -0.145805, -0.160173, 0.095721, 0.150787, 0.145911, 0.080589, 0.088963, 0.114385, 0.112529, 0.150543, 0.133187, 0.131166, 0.137857, 0.144279]"
CN(Cc1ncc2ccccc2c1C#N)[C@H]1CCCc2cccnc21,"[-0.223992, -0.151846, -0.105982, 0.22289, -0.370527, 0.096318, 0.012958, -0.12228, -0.093856, -0.058859, -0.14432, 0.078782, -0.087519, 0.288269, -0.434699, 0.062235, -0.169323, -0.125153, -0.158682, 0.035178, -0.100712, -0.153508, 0.075924, -0.341486, 0.154354, 0.074915, 0.092151, 0.093217, 0.071288, 0.094306, 0.094466, 0.116081, 0.112437, 0.112831, 0.117852, 0.049993, 0.08472, 0.082287, 0.076565, 0.076828, 0.084355, 0.08271, 0.10831, 0.113151, 0.077375]"
NCC(NCc1ccccc1)c1ccccc1Cl,"[-0.675111, 0.016727, 0.082859, -0.455365, -0.024039, 0.086721, -0.145562, -0.09583, -0.111561, -0.098512, -0.140052, -0.015182, -0.119175, -0.098745, -0.081739, -0.164361, 0.110433, -0.114121, 0.280488, 0.272674, 0.058915, 0.070586, 0.049202, 0.233443, 0.043654, 0.078445, 0.101824, 0.101135, 0.100809, 0.101787, 0.108628, 0.104378, 0.105243, 0.108602, 0.122803]"
CC1C(O)C=C2CCCCC2C1CCC(O)CC(O)CC(=O)O,"[-0.36314, -0.02186, 0.239313, -0.57316, -0.286659, 0.089669, -0.164236, -0.121264, -0.120635, -0.147863, -0.031546, -0.017648, -0.151187, -0.213331, 0.25738, -0.577734, -0.275018, 0.287676, -0.593063, -0.375904, 0.713711, -0.567557, -0.551342, 0.109747, 0.09834, 0.103101, 0.055063, 0.041859, 0.364578, 0.107589, 0.082317, 0.082058, 0.068616, 0.065769, 0.063624, 0.064134, 0.074864, 0.067809, 0.062507, 0.044948, 0.063383, 0.074197, 0.072548, 0.080182, 0.045826, 0.373777, 0.094333, 0.103935, 0.027191, 0.364794, 0.13277, 0.140521, 0.435023]"
O=C1Nc2ccccc2C1(O)c1ccc2ccccc2c1,"[-0.499264, 0.491165, -0.421489, 0.205951, -0.210707, -0.071659, -0.135676, -0.086459, -0.113535, 0.174529, -0.528753, 0.033653, -0.13368, -0.135365, 0.064417, -0.146336, -0.098911, -0.102198, -0.142158, 0.07169, -0.163442, 0.33281, 0.127686, 0.10663, 0.106278, 0.11571, 0.393333, 0.104746, 0.109774, 0.109033, 0.104621, 0.107057, 0.111694, 0.118854]"
S=c1n(-c2ccc(OC)cc2)c(C2=NNC(=O)CC2)n[nH]1,"[-0.568379, 0.326441, -0.125679, 0.136666, -0.124257, -0.230666, 0.268825, -0.212577, -0.1326, -0.201742, -0.127853, 0.215239, 0.123309, -0.185709, -0.270511, 0.564864, -0.545661, -0.248108, -0.166079, -0.291508, -0.164929, 0.128093, 0.125561, 0.09925, 0.11151, 0.096869, 0.132955, 0.12454, 0.321357, 0.131865, 0.130392, 0.112033, 0.111877, 0.33461]"
O=C1N(c2ncccc2)CCc2c(CC)nn(C3CCCC3)c21,"[-0.515371, 0.478956, -0.208395, 0.343067, -0.3996, 0.102342, -0.182376, -0.027035, -0.223166, -0.012691, -0.158011, -0.062813, 0.130507, -0.120047, -0.316394, -0.345999, 0.141647, 0.101089, -0.176063, -0.109457, -0.112212, -0.175797, -0.097402, 0.082754, 0.118133, 0.113375, 0.139152, 0.07281, 0.086485, 0.105314, 0.093255, 0.090129, 0.083451, 0.104119, 0.102329, 0.101972, 0.073084, 0.079812, 0.078871, 0.063004, 0.066702, 0.067457, 0.063824, 0.079344, 0.079844]"
CC(C)CNCC(P(=O)(O)O)P(=O)(O)O,"[-0.368945, 0.106077, -0.363075, -0.019668, -0.453192, 0.051686, -0.556386, 1.377329, -0.812773, -0.669502, -0.669381, 1.387201, -0.805562, -0.681725, -0.697954, 0.103926, 0.104842, 0.102669, 0.04491, 0.1075, 0.101498, 0.104604, 0.046761, 0.065118, 0.229744, 0.06144, 0.077886, 0.179833, 0.46161, 0.437339, 0.469677, 0.476512]"
CN1CCN(c2ccccc2C(=N)N)[C@H](c2ccccc2)C1,"[-0.233445, -0.17024, -0.047504, -0.053841, -0.237114, 0.155097, -0.158847, -0.084881, -0.103759, -0.120232, -0.079851, 0.521599, -0.745047, -0.688407, 0.069529, 0.057203, -0.148713, -0.101555, -0.117786, -0.099642, -0.131177, -0.061653, 0.073337, 0.101603, 0.096751, 0.077632, 0.05131, 0.077078, 0.047355, 0.114481, 0.103445, 0.103688, 0.105514, 0.304639, 0.325453, 0.333388, 0.046361, 0.104231, 0.099079, 0.09891, 0.100325, 0.093308, 0.05235, 0.07003]"
Clc1ccc(-n2[nH]c3c(c2=O)SC(C)C3)cc1,"[-0.149774, 0.140315, -0.14264, -0.150999, 0.164785, -0.109367, -0.276924, 0.203757, -0.226784, 0.463206, -0.508225, -0.085544, 0.108991, -0.377364, -0.204616, -0.167058, -0.144714, 0.129481, 0.134523, 0.292488, 0.073994, 0.118281, 0.115758, 0.120817, 0.113806, 0.11877, 0.117488, 0.127551]"
CC(=O)NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O,"[-0.487471, 0.658397, -0.542025, -0.485898, 0.122109, 0.685342, -0.235778, -0.229821, -0.216612, -0.520112, 0.664675, -0.528763, -0.277339, 0.158797, -0.186463, -0.120367, -0.127893, -0.116325, -0.188582, 0.459819, -0.460131, 0.159483, 0.153976, 0.157406, 0.317513, 0.352944, 0.066056, 0.089579, 0.084301, 0.073592, 0.069411, 0.0676, 0.07192, 0.06708, 0.07115, 0.089185, 0.083244]"
O=C1N(CC(=O)Nc2cc(C)ccc2)C(O)=N/C1=C/c1oc(C)cc1,"[-0.472699, 0.452921, -0.234259, -0.147834, 0.547583, -0.499264, -0.42162, 0.255843, -0.281423, 0.179722, -0.374099, -0.197066, -0.069894, -0.217534, 0.55802, -0.478679, -0.593191, 0.093293, -0.173808, 0.199593, -0.212803, 0.311196, -0.413001, -0.282264, -0.199981, 0.123875, 0.123281, 0.30596, 0.122879, 0.118635, 0.118786, 0.116389, 0.10863, 0.105565, 0.128367, 0.432796, 0.14633, 0.139526, 0.141028, 0.13488, 0.152909, 0.151412]"
CCC(C)C(=O)COc1ccc(C)nc1I,"[-0.327057, -0.093683, -0.05144, -0.34758, 0.441299, -0.438231, -0.073742, -0.201111, 0.186666, -0.173836, -0.173445, 0.301986, -0.400223, -0.364836, 0.10429, -0.092061, 0.104262, 0.098136, 0.097635, 0.074374, 0.070922, 0.073036, 0.116372, 0.118785, 0.106472, 0.100275, 0.107446, 0.128323, 0.12734, 0.124536, 0.125345, 0.129746]"
CN=c1sc(=O)n2c3cccnc3n(C)c2c1C#N,"[-0.171954, -0.288528, 0.211699, -0.092958, 0.480413, -0.437899, -0.163204, 0.07867, -0.099761, -0.157398, 0.0963, -0.37321, 0.238103, -0.038323, -0.204514, 0.264371, -0.228253, 0.29599, -0.475027, 0.10412, 0.094489, 0.111442, 0.140617, 0.129495, 0.093826, 0.129006, 0.132212, 0.130275]"
NCC#Cc1ccsc1COCC1CCOCC1,"[-0.679431, 0.11346, -0.132147, -0.15227, 0.080151, -0.156338, -0.182387, 0.087303, -0.055913, 0.035928, -0.273609, 0.030928, 0.012461, -0.204574, 0.065543, -0.305668, 0.0676, -0.206057, 0.284531, 0.286678, 0.087145, 0.084097, 0.13317, 0.155208, 0.082031, 0.071019, 0.045728, 0.046283, 0.050517, 0.086502, 0.082423, 0.062782, 0.037053, 0.036521, 0.064054, 0.0824, 0.076878]"
COc1cc(OC)c(C2CC2C(C)N)c(OC)c1,"[-0.121072, -0.210573, 0.309989, -0.413921, 0.252582, -0.183677, -0.1305, -0.186092, -0.026528, -0.269376, -0.112628, 0.244433, -0.376568, -0.725067, 0.254352, -0.180977, -0.132173, -0.425327, 0.095583, 0.104177, 0.093585, 0.134496, 0.105373, 0.095796, 0.095485, 0.08043, 0.110791, 0.104544, 0.080193, 0.033725, 0.109041, 0.108653, 0.108003, 0.276042, 0.27779, 0.106004, 0.097301, 0.096724, 0.11939]"
CCOC(=O)C(Cc1cc(N)c(O)c(N)c1)NC(C)=O,"[-0.364453, 0.121368, -0.285582, 0.565934, -0.539927, 0.032987, -0.20158, 0.136974, -0.336047, 0.208035, -0.661726, 0.048179, -0.494337, 0.21472, -0.644962, -0.324112, -0.432961, 0.631726, -0.478502, -0.589457, 0.116018, 0.116978, 0.115661, 0.069325, 0.066687, 0.097932, 0.097796, 0.10217, 0.116198, 0.308949, 0.324887, 0.382669, 0.320596, 0.303752, 0.112607, 0.299866, 0.150838, 0.143427, 0.147363]"
Cn1c(=O)c2c(S(C)=O)snc2n(C)c1=O,"[-0.200646, -0.183578, 0.513163, -0.52049, -0.209111, -0.104095, 0.666659, -0.463964, -0.608707, 0.289414, -0.43031, 0.322977, -0.137021, -0.20241, 0.572007, -0.551832, 0.117003, 0.128517, 0.122539, 0.165843, 0.166553, 0.174786, 0.134332, 0.118854, 0.119515]"
N#CC1Sc2ccccc2N1C(=O)OCc1ccccc1,"[-0.406061, 0.268922, 0.08002, -0.034759, -0.019256, -0.125662, -0.104552, -0.090889, -0.167331, 0.145918, -0.221747, 0.673568, -0.568882, -0.277573, 0.033665, 0.067019, -0.131894, -0.094022, -0.105319, -0.090614, -0.150756, 0.139098, 0.124576, 0.111952, 0.108002, 0.126199, 0.085525, 0.091511, 0.106545, 0.106655, 0.105553, 0.104125, 0.110466]"
C=CCn1c(NCc2ccc(Cl)cc2)nc2ccccc12,"[-0.322947, -0.059777, -0.01301, -0.143856, 0.429018, -0.414592, -0.005085, 0.063494, -0.113127, -0.156821, 0.155795, -0.144944, -0.158262, -0.121632, -0.552698, 0.157545, -0.170823, -0.125568, -0.117857, -0.190925, 0.082066, 0.138293, 0.138368, 0.101009, 0.090104, 0.099295, 0.275417, 0.070539, 0.088246, 0.11698, 0.128655, 0.128715, 0.115392, 0.118538, 0.100671, 0.10216, 0.111622]"
COc1ccc(-c2n[nH]cc2-c2ccc3c(c2)OCCO3)c(O)c1,"[-0.132574, -0.214834, 0.296229, -0.283658, -0.070333, -0.10093, 0.132872, -0.326053, -0.096956, -0.08147, -0.100128, 0.082629, -0.143818, -0.189502, 0.12997, 0.143409, -0.247154, -0.244349, 0.013904, 0.016781, -0.245249, 0.320189, -0.480588, -0.387782, 0.096497, 0.096955, 0.108975, 0.118124, 0.110721, 0.305529, 0.129108, 0.102819, 0.129263, 0.129748, 0.093322, 0.077363, 0.074717, 0.093346, 0.39584, 0.147069]"
CC12CCCN1c1ccccc1C(=O)N2Cc1ccccc1,"[-0.441924, 0.356273, -0.221156, -0.128878, -0.005242, -0.2069, 0.197625, -0.223207, -0.056226, -0.156701, -0.071539, -0.164636, 0.479006, -0.561163, -0.239316, -0.056389, 0.085637, -0.156984, -0.094804, -0.111035, -0.092746, -0.135566, 0.128894, 0.113692, 0.126413, 0.102644, 0.100452, 0.078317, 0.090549, 0.066817, 0.062667, 0.112764, 0.105183, 0.105532, 0.110988, 0.102521, 0.07481, 0.102107, 0.101536, 0.102045, 0.103908, 0.114031]"
CC(C)n1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12,"[-0.398225, 0.244427, -0.394412, -0.135904, 0.060809, 0.235502, -0.390591, -0.385453, -0.381731, -0.171735, 0.020172, -0.200446, 0.46483, -0.555732, -0.188417, -0.200928, 0.559812, -0.581435, -0.124891, -0.19583, 0.26822, -0.551651, 0.341155, 0.12505, 0.117089, 0.121627, 0.065034, 0.124364, 0.127459, 0.119215, 0.112082, 0.107504, 0.115333, 0.105673, 0.117329, 0.115326, 0.11349, 0.118657, 0.110352, 0.146362, 0.124548, 0.111503, 0.111171, 0.127871, 0.114162, 0.111253]"
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(C)C,"[-0.361045, 0.121494, -0.275572, 0.551013, -0.528197, -0.076784, -0.14786, 0.035467, 0.129006, -0.14363, -0.155737, 0.160006, -0.375634, -0.155749, -0.155638, 0.477867, -0.549784, -0.416384, 0.261452, -0.369465, 0.258531, -0.396887, -0.391959, 0.117308, 0.115934, 0.115346, 0.066185, 0.066892, 0.130909, 0.112719, 0.117618, 0.117796, 0.119584, 0.114474, 0.121564, 0.150443, 0.287744, 0.045493, 0.112804, 0.117492, 0.117366, 0.118924, 0.116208, 0.122684]"
Ic1nc2n(C(OC(=O)C)C)cnc2c(N)n1,"[-0.100871, 0.373984, -0.469135, 0.289831, -0.155854, 0.359604, -0.352396, 0.699128, -0.531929, -0.500819, -0.427984, 0.150697, -0.392563, -0.060608, 0.452583, -0.630928, -0.503937, 0.067806, 0.168139, 0.162216, 0.156208, 0.139272, 0.135831, 0.141631, 0.120239, 0.352274, 0.357581]"
S(F)(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(C)C,"[1.285976, -0.205924, -0.575828, -0.562807, -0.399647, 0.167964, -0.482557, 0.713292, -0.594001, -0.322163, 0.03683, 0.067894, -0.151509, -0.092041, -0.104278, -0.094937, -0.137295, 0.053332, -0.363554, -0.359939, 0.166325, 0.167154, 0.070047, 0.307733, 0.083588, 0.079834, 0.108909, 0.102291, 0.102258, 0.103443, 0.106294, 0.068779, 0.12154, 0.105653, 0.103932, 0.111484, 0.102064, 0.109862]"
S1/C(=C/C(=O)Nc2cc(O)ccc2)C(=O)NC1=O,"[-0.045753, -0.052888, -0.182006, 0.565243, -0.51922, -0.412899, 0.271257, -0.330747, 0.346189, -0.513491, -0.283793, -0.042116, -0.237873, 0.564003, -0.473108, -0.453744, 0.52061, -0.450327, 0.157465, 0.292459, 0.146981, 0.409044, 0.127007, 0.105846, 0.128091, 0.363769]"
[O-][n+]1c2c(nc3n(Cc4ccncc4)c(=N)ccc13)cccc2,"[-0.43818, 0.328809, 0.015656, 0.200914, -0.431386, 0.283171, -0.129562, -0.050805, 0.130192, -0.193102, 0.094775, -0.36045, 0.097206, -0.193665, 0.415728, -0.692898, -0.194828, -0.081205, -0.011026, -0.163477, -0.06608, -0.093897, -0.133194, 0.096034, 0.100228, 0.114748, 0.085132, 0.083046, 0.119083, 0.311186, 0.145845, 0.132419, 0.127305, 0.112525, 0.116987, 0.122769]"
CC(=O)Nc1c(C#N)ncn1C1OC(CO)C(O)C1O,"[-0.487142, 0.661125, -0.561734, -0.451069, 0.228694, 0.004984, 0.284457, -0.434532, -0.388808, 0.123755, -0.145021, 0.216525, -0.336915, 0.097596, 0.036613, -0.531675, 0.155681, -0.560171, 0.124169, -0.523223, 0.142897, 0.167208, 0.162986, 0.318672, 0.124655, 0.072805, 0.081787, 0.091831, 0.045448, 0.364858, 0.065578, 0.386453, 0.072892, 0.388618]"
NCc1ccc(Cn2ccnc2C(F)(F)F)cc1,"[-0.684042, 0.032663, 0.078664, -0.142452, -0.130894, 0.063847, -0.077417, 0.041828, -0.103458, -0.026137, -0.372573, 0.01654, 0.736992, -0.250106, -0.225032, -0.249181, -0.148966, -0.127212, 0.275547, 0.284067, 0.047375, 0.060762, 0.107388, 0.107335, 0.10342, 0.104473, 0.13381, 0.124199, 0.10919, 0.109369]"
Cn1cc(C(C)(C)N)c2ccc(Br)cc12,"[-0.219253, 0.026073, -0.115696, -0.104954, 0.377296, -0.400529, -0.423666, -0.733361, -0.030155, -0.104227, -0.182033, 0.118514, -0.159172, -0.2394, 0.116163, 0.108298, 0.109855, 0.126768, 0.119201, 0.115564, 0.114318, 0.113409, 0.112811, 0.110835, 0.112521, 0.291268, 0.280629, 0.106411, 0.120341, 0.13217]"
Clc1c(C2C3C(=O)NC(=O)C2C(=O)NC3=O)c(Cl)ccc1,"[-0.084124, 0.120863, -0.052138, 0.004565, -0.285853, 0.587366, -0.489726, -0.480082, 0.588772, -0.486042, -0.282453, 0.560713, -0.499256, -0.48065, 0.590716, -0.488877, 0.11166, -0.054031, -0.159628, -0.041226, -0.160478, 0.09032, 0.138299, 0.358427, 0.155197, 0.350591, 0.129823, 0.124457, 0.132794]"
CC(Cn1cccn1)n1cc(Oc2ccccc2)c(=O)c(C(=O)O)c1,"[-0.391597, 0.129894, -0.121454, 0.174009, -0.093194, -0.243806, -0.001464, -0.339134, 0.035695, -0.123615, 0.11461, -0.201735, 0.250326, -0.203187, -0.072411, -0.120799, -0.068925, -0.210226, 0.338099, -0.504734, -0.276223, 0.657123, -0.57617, -0.535986, 0.05097, 0.134096, 0.120085, 0.134793, 0.084955, 0.107399, 0.112361, 0.135632, 0.142965, 0.12238, 0.118801, 0.13924, 0.110382, 0.10674, 0.110897, 0.132465, 0.389044, 0.131703]"
Cc1cc(F)c(S(=O)(=O)Nc2cncnc2N(C)C)cc1F,"[-0.367299, 0.107661, -0.262273, 0.301749, -0.138019, -0.226289, 1.18674, -0.55498, -0.538371, -0.523136, 0.101322, 0.024966, -0.377845, 0.235974, -0.412031, 0.266212, -0.132111, -0.218053, -0.218294, -0.185171, 0.220176, -0.140674, 0.134381, 0.131882, 0.133186, 0.160381, 0.323352, 0.114452, 0.080071, 0.1069, 0.088572, 0.111565, 0.098694, 0.097227, 0.10722, 0.161862]"
Brc1n2c(cc1)C(=O)N[C@@H]1[C@H]2C[C@@H](O)[C@H]1NC(=O)NC,"[-0.069679, 0.118656, -0.041114, -0.027701, -0.15803, -0.241908, 0.50746, -0.578347, -0.446999, 0.090895, 0.07944, -0.249188, 0.225278, -0.556113, 0.054132, -0.505669, 0.662465, -0.603037, -0.443436, -0.156861, 0.142152, 0.151431, 0.319451, 0.053379, 0.073034, 0.108365, 0.10524, 0.03798, 0.375382, 0.082095, 0.293923, 0.304034, 0.109742, 0.086768, 0.09678]"
Cc1ccc(S(=O)(=O)n2nc(OC(=O)C(C)(C)C)cc2N)cc1,"[-0.384002, 0.19781, -0.154053, -0.049075, -0.12655, 1.138474, -0.52587, -0.569179, -0.157977, -0.41337, 0.390346, -0.268726, 0.579261, -0.480248, 0.143234, -0.37775, -0.37697, -0.379145, -0.485838, 0.412103, -0.665125, -0.068726, -0.155802, 0.125614, 0.123829, 0.129992, 0.123617, 0.114372, 0.115682, 0.116884, 0.121287, 0.116917, 0.114839, 0.120735, 0.112458, 0.111936, 0.115457, 0.18564, 0.343876, 0.335751, 0.124712, 0.123578]"
N[C@@H](Cc1cccc(-c2ccccc2CP(=O)(O)O)c1)C(=O)O,"[-0.700502, 0.072123, -0.220486, 0.112551, -0.157063, -0.092489, -0.142669, 0.068742, 0.012371, -0.146668, -0.103686, -0.103074, -0.153563, 0.097912, -0.466713, 1.4, -0.827532, -0.707596, -0.701461, -0.20487, 0.635914, -0.55617, -0.547577, 0.308835, 0.31535, 0.097902, 0.102951, 0.101127, 0.108486, 0.103576, 0.108429, 0.113965, 0.111734, 0.107347, 0.112065, 0.148123, 0.170248, 0.457085, 0.454856, 0.115789, 0.394638]"
CC(C)(C)C(=O)Cn1c(Cl)nc2ccccc12,"[-0.380015, 0.163144, -0.380292, -0.379848, 0.409005, -0.42532, -0.147277, -0.097364, 0.333401, -0.051405, -0.4901, 0.165157, -0.157699, -0.116402, -0.101419, -0.18191, 0.092798, 0.112735, 0.114937, 0.115054, 0.126047, 0.108952, 0.120578, 0.117086, 0.12414, 0.111645, 0.119335, 0.12166, 0.127776, 0.104085, 0.106288, 0.11523]"
O=C(NNc1ccccc1)C12C(=O)C(=O)C(C)(C1(C)C)CC2,"[-0.513024, 0.517698, -0.319596, -0.27172, 0.2007, -0.20001, -0.075313, -0.140764, -0.076426, -0.195953, -0.150615, 0.344945, -0.372798, 0.330715, -0.376389, 0.02595, -0.365277, 0.170886, -0.380811, -0.393832, -0.173118, -0.153517, 0.277404, 0.262351, 0.118252, 0.101932, 0.101643, 0.105141, 0.108515, 0.118859, 0.120189, 0.11965, 0.117107, 0.112325, 0.128025, 0.12693, 0.12801, 0.115713, 0.097568, 0.103019, 0.107944, 0.097688]"
CCOC(=O)C1c2ccccc2NC1c1ccccc1,"[-0.361819, 0.125363, -0.272541, 0.603227, -0.543422, -0.182186, -0.020903, -0.117547, -0.150585, -0.085657, -0.218907, 0.193087, -0.430276, 0.116731, 0.041044, -0.139467, -0.09465, -0.109226, -0.090224, -0.147667, 0.116586, 0.114285, 0.114972, 0.062701, 0.066428, 0.120803, 0.108717, 0.098798, 0.098742, 0.12005, 0.278642, 0.059488, 0.102744, 0.105279, 0.103298, 0.103731, 0.110361]"
C=CCN(CC=C)Cn1nc2c3ccccc3ncn2c1=O,"[-0.340401, -0.047297, -0.031886, -0.209847, -0.040635, -0.04415, -0.347817, 0.049056, -0.052896, -0.342574, 0.250174, -0.053842, -0.098331, -0.091547, -0.076167, -0.155408, 0.202542, -0.404274, 0.24718, -0.186225, 0.52828, -0.554297, 0.132447, 0.137753, 0.096623, 0.083853, 0.063898, 0.090349, 0.066162, 0.095911, 0.138741, 0.132976, 0.088531, 0.092819, 0.116448, 0.114648, 0.112028, 0.128151, 0.109026]"
CCC(NC(c1ccccc1)C(O)c1ccccc1)C(=O)O,"[-0.321952, -0.121826, 0.0097, -0.457297, 0.061145, 0.054781, -0.140762, -0.087715, -0.108784, -0.093792, -0.127092, 0.174629, -0.547901, 0.018674, -0.138348, -0.098274, -0.107809, -0.092399, -0.13236, 0.656855, -0.578488, -0.521174, 0.098674, 0.104803, 0.102951, 0.079162, 0.083598, 0.079641, 0.243413, 0.050131, 0.100507, 0.099327, 0.100691, 0.100236, 0.100308, 0.046874, 0.376791, 0.103184, 0.103183, 0.102294, 0.103279, 0.102559, 0.41858]"
O=C1C=C2C(C)(c3n(C)c4c(cc(O)cc4)c3CC2)CC1,"[-0.518562, 0.496885, -0.331717, 0.15755, 0.106069, -0.373915, 0.035059, -0.016993, -0.217768, 0.069965, -0.015272, -0.272322, 0.303152, -0.52415, -0.264589, -0.161357, -0.100095, -0.125415, -0.172698, -0.166717, -0.25188, 0.132062, 0.115426, 0.118671, 0.120245, 0.104333, 0.120438, 0.111515, 0.129717, 0.40271, 0.121494, 0.112983, 0.075018, 0.090868, 0.101738, 0.095886, 0.083717, 0.080711, 0.111293, 0.115945]"
CN(Cc1ccccc1)C(=O)C1(n2cnnn2)CCCCC1,"[-0.212646, -0.11988, -0.078726, 0.072333, -0.147545, -0.084283, -0.108146, -0.089292, -0.151461, 0.421713, -0.531732, 0.117774, 0.082671, 0.093588, -0.295055, -0.104182, -0.135457, -0.205302, -0.110291, -0.122967, -0.108457, -0.204583, 0.125798, 0.103184, 0.109534, 0.099888, 0.081817, 0.104425, 0.105426, 0.105845, 0.106057, 0.112489, 0.156248, 0.094433, 0.082239, 0.071776, 0.078301, 0.06773, 0.071613, 0.082386, 0.064971, 0.093778, 0.103986]"
S=C(NN(c1nc(C)cnc1C)C)Nc1ccc(C)cc1,"[-0.518214, 0.411282, -0.318129, -0.029022, 0.202172, -0.394342, 0.28354, -0.403167, -0.028715, -0.32415, 0.210836, -0.396293, -0.245569, -0.388021, 0.21005, -0.183461, -0.153457, 0.154304, -0.375326, -0.149424, -0.16103, 0.261715, 0.132186, 0.128867, 0.132027, 0.103029, 0.122364, 0.129775, 0.133749, 0.117857, 0.100575, 0.113672, 0.305994, 0.121952, 0.107382, 0.119497, 0.116812, 0.116233, 0.112237, 0.120216]"
COc1cc(OC)c2[nH]cc(C#N)c(=O)c2c1Cl,"[-0.129339, -0.23733, 0.207807, -0.297499, 0.184417, -0.199774, -0.130165, 0.100093, -0.240829, 0.104149, -0.175645, 0.303608, -0.461029, 0.404862, -0.482993, -0.128295, 0.018918, -0.062145, 0.092852, 0.084658, 0.112644, 0.151835, 0.116418, 0.104196, 0.106153, 0.319167, 0.133265]"
O=C(O)c1nn2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2c1Cl,"[-0.501018, 0.643706, -0.517938, -0.027381, -0.204379, 0.020811, 0.627975, -0.511361, -0.40372, 0.259974, -0.248528, 0.146589, -0.054134, -0.010615, 0.590711, -0.378507, -0.382446, -0.102085, -0.033855, 0.070656, -0.018316, 0.000808, 0.386393, 0.362681, 0.163866, 0.120115]"
Cc1nc(C(c2ccccn2)N(C)C)sc1C(=O)O,"[-0.391395, 0.320635, -0.398512, 0.171664, -0.015726, 0.215968, -0.169788, -0.037222, -0.152519, 0.092661, -0.371466, -0.120528, -0.235287, -0.228237, 0.065533, -0.260302, 0.66495, -0.575937, -0.53501, 0.132516, 0.132878, 0.133832, 0.105355, 0.122306, 0.11379, 0.119048, 0.087172, 0.109243, 0.096714, 0.084788, 0.102675, 0.107093, 0.084727, 0.428382]"
Cc1cc(C)c(-c2csc(CC(N)=O)n2)c(C)c1,"[-0.373456, 0.173726, -0.250078, 0.134906, -0.367483, -0.099599, 0.215511, -0.268756, 0.021652, 0.221816, -0.328991, 0.652148, -0.714419, -0.579679, -0.395735, 0.140969, -0.373476, -0.250455, 0.118136, 0.115796, 0.116025, 0.110026, 0.116996, 0.111711, 0.120131, 0.170254, 0.15452, 0.136619, 0.349466, 0.352101, 0.11662, 0.118347, 0.123234, 0.111416]"
OCc1cc(C#Cc2ccccc2)c(CO)cc1C#Cc1ccccc1,"[-0.535401, 0.086474, 0.035833, -0.16679, 0.082839, -0.120582, -0.126844, 0.132564, -0.130668, -0.095936, -0.095381, -0.092625, -0.131298, 0.035209, 0.08449, -0.533989, -0.165134, 0.079092, -0.119896, -0.126042, 0.131272, -0.132354, -0.096644, -0.097003, -0.094211, -0.130982, 0.375743, 0.058327, 0.057185, 0.12037, 0.113523, 0.108424, 0.105164, 0.106344, 0.114009, 0.057324, 0.058768, 0.375335, 0.120164, 0.115188, 0.109363, 0.105903, 0.108742, 0.114128]"
O=P(O)(O)C(F)(F)C(O)(O)C(F)(F)P(=O)(O)O,"[-0.778126, 1.263497, -0.661457, -0.665437, 0.150171, -0.149946, -0.140417, 0.359499, -0.582281, -0.562139, 0.164088, -0.170543, -0.142764, 1.249209, -0.771438, -0.672912, -0.662681, 0.48001, 0.474658, 0.444563, 0.428871, 0.4745, 0.471077]"
O=C(c1cc(OC)c(OC)c(OC)c1)c1[nH]c2c(cccc2C)c1N,"[-0.505149, 0.365602, 0.029429, -0.266137, 0.181033, -0.199482, -0.129666, 0.004927, -0.214693, -0.142546, 0.185464, -0.190939, -0.131929, -0.278044, -0.096135, -0.327695, 0.141157, -0.11394, -0.114086, -0.143171, -0.156441, 0.067857, -0.361706, 0.226162, -0.610882, 0.136444, 0.088166, 0.101046, 0.100249, 0.098867, 0.109756, 0.095881, 0.101817, 0.100248, 0.089661, 0.131552, 0.288615, 0.108266, 0.104094, 0.10678, 0.122474, 0.117815, 0.118343, 0.333426, 0.32751]"
CC1(C(=O)O)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3,"[-0.370938, 0.070149, 0.641847, -0.572003, -0.529658, -0.205277, -0.061768, 0.214519, -0.553767, -0.001309, -0.079658, -0.207052, 0.366441, -0.442225, -0.574646, -0.088481, -0.199352, 0.550572, -0.530176, -0.2992, -0.0006, 0.114084, 0.110606, 0.114374, 0.41637, 0.092589, 0.096313, 0.069093, 0.065674, 0.375133, 0.108942, 0.102258, 0.12633, 0.126388, 0.120293, 0.374303, 0.068778, 0.094171, 0.087605, 0.106783, 0.102493]"
CCC1COC(C)CN1C(CC#N)c1ccccc1,"[-0.326064, -0.135493, 0.077876, 0.015092, -0.310901, 0.239278, -0.407032, -0.104445, -0.230659, 0.078825, -0.220846, 0.339954, -0.481307, 0.040936, -0.133144, -0.088999, -0.099546, -0.087833, -0.138487, 0.101969, 0.097613, 0.097904, 0.073411, 0.078585, 0.040347, 0.049356, 0.080402, 0.029578, 0.111596, 0.109634, 0.119142, 0.085572, 0.048925, 0.067737, 0.141297, 0.128588, 0.101632, 0.102979, 0.102364, 0.102693, 0.101473]"
CCOC(=O)n1nc(OC)c2c(Br)cccc12,"[-0.363071, 0.127622, -0.29558, 0.660695, -0.552608, -0.043912, -0.379696, 0.346384, -0.192528, -0.122986, -0.15557, 0.117808, -0.105567, -0.163477, -0.05293, -0.181992, 0.159082, 0.119471, 0.118423, 0.117851, 0.073475, 0.070457, 0.113138, 0.108172, 0.108504, 0.126042, 0.11803, 0.124763]"
O=C(NCc1ccccc1)C1CN(S(=O)(=O)O)C1=O,"[-0.559716, 0.553205, -0.408413, -0.008669, 0.068357, -0.152673, -0.091151, -0.101156, -0.090733, -0.147042, -0.239846, -0.000263, -0.378872, 1.372565, -0.541074, -0.568822, -0.59599, 0.555551, -0.492947, 0.303242, 0.094556, 0.078089, 0.110436, 0.105111, 0.10379, 0.105502, 0.110565, 0.142998, 0.110773, 0.107464, 0.455163]"
COC(=O)c1nn(-c2ccc(C)cc2C)c(Cl)c1C(=O)OC,"[-0.125282, -0.243491, 0.587497, -0.505805, 0.054939, -0.289184, 0.099348, 0.049288, -0.144518, -0.154932, 0.175982, -0.376911, -0.214944, 0.111321, -0.373575, 0.162583, -0.024353, -0.254383, 0.608633, -0.524422, -0.254236, -0.125925, 0.110032, 0.114089, 0.108351, 0.131444, 0.117414, 0.123105, 0.121972, 0.119287, 0.118745, 0.117746, 0.129932, 0.126644, 0.106888, 0.110569, 0.106155]"
CCC(C(=O)O)c1cc2cccc(Br)c2o1,"[-0.326104, -0.087203, -0.18167, 0.673888, -0.539454, -0.554421, 0.235933, -0.303981, 0.034568, -0.130088, -0.10097, -0.144578, 0.016159, -0.094548, 0.146437, -0.182601, 0.101503, 0.108616, 0.102194, 0.081621, 0.082605, 0.125218, 0.420359, 0.164375, 0.115692, 0.112169, 0.12428]"
Cc1cnccc1NS(=O)(=O)c1cccc(Cl)c1C#N,"[-0.364612, 0.017261, 0.034672, -0.37033, 0.111081, -0.254583, 0.234351, -0.535504, 1.159626, -0.550155, -0.508242, -0.10662, -0.083474, -0.027613, -0.123482, 0.139181, -0.066038, -0.004183, 0.259529, -0.387342, 0.122935, 0.117992, 0.13111, 0.090242, 0.088209, 0.136326, 0.336713, 0.132702, 0.126554, 0.143694]"
O1C2(CO)C3C(C(C)(C)C3)CCC1(C)C(O)CC2,"[-0.355053, 0.222373, 0.035816, -0.540055, -0.087675, -0.057077, 0.215898, -0.382702, -0.377726, -0.236195, -0.132972, -0.2077, 0.299708, -0.422036, 0.165487, -0.555217, -0.194868, -0.201937, 0.076654, 0.055321, 0.358555, 0.062456, 0.061758, 0.103137, 0.101483, 0.104035, 0.107829, 0.104877, 0.104582, 0.08629, 0.084018, 0.069313, 0.070741, 0.084119, 0.080365, 0.118452, 0.110379, 0.120713, 0.035489, 0.37334, 0.078131, 0.084696, 0.086807, 0.088391]"
CCOC(=O)C=C(C)Nc1ccc(NC(C)=O)cc1,"[-0.365632, 0.124421, -0.313996, 0.616699, -0.581977, -0.512706, 0.383272, -0.412934, -0.383293, 0.206285, -0.175817, -0.170551, 0.216845, -0.457654, 0.644112, -0.483146, -0.595141, -0.178175, -0.157142, 0.111825, 0.113929, 0.111662, 0.058791, 0.058365, 0.141641, 0.124743, 0.149063, 0.143406, 0.312159, 0.123674, 0.123139, 0.320672, 0.141984, 0.155698, 0.156128, 0.127217, 0.122433]"
OC1(C(F)(F)F)C2CC1CN(Cc1ccccc1)C2,"[-0.540348, 0.109577, 0.71545, -0.245566, -0.244181, -0.245101, -0.066257, -0.209621, -0.07041, -0.039163, -0.191957, -0.077554, 0.07221, -0.14541, -0.090531, -0.107058, -0.092815, -0.144953, -0.041458, 0.356607, 0.08735, 0.097925, 0.092358, 0.088627, 0.059219, 0.067528, 0.079435, 0.080239, 0.104497, 0.101395, 0.105128, 0.104101, 0.103371, 0.068263, 0.059104]"
CC(Nc1cccc(F)c1CC(=O)O)c1ccccc1,"[-0.397035, 0.179114, -0.416279, 0.225777, -0.23263, -0.048724, -0.289405, 0.261057, -0.158175, -0.128814, -0.289851, 0.708049, -0.56345, -0.536531, 0.046455, -0.149014, -0.094831, -0.11079, -0.092097, -0.133172, 0.114931, 0.115414, 0.123896, 0.064526, 0.258664, 0.103712, 0.110037, 0.133911, 0.130598, 0.131911, 0.420884, 0.106037, 0.101416, 0.101781, 0.100643, 0.101988]"
COc1ccc(-c2cn(-c3ccccc3)c3ncn4ncnc4c23)cc1,"[-0.129646, -0.217697, 0.260298, -0.21489, -0.099487, 0.041787, -0.010107, -0.105482, -0.035752, 0.174216, -0.179254, -0.080198, -0.110831, -0.076729, -0.167064, 0.250306, -0.389362, 0.172038, 0.085195, -0.352541, 0.175479, -0.452278, 0.287327, -0.1696, -0.111182, -0.246777, 0.093841, 0.108362, 0.09512, 0.129856, 0.104849, 0.130298, 0.123965, 0.109819, 0.107537, 0.110191, 0.119958, 0.118683, 0.125424, 0.103597, 0.120729]"
COc1nc(C)c(C(=O)N(C)C(C)c2nc(C)sc2C)s1,"[-0.118105, -0.193714, 0.34508, -0.486455, 0.269575, -0.382033, -0.229995, 0.501679, -0.544341, -0.141124, -0.231824, 0.122525, -0.383846, 0.080043, -0.408124, 0.266015, -0.393765, -0.052282, 0.027664, -0.351338, 0.016965, 0.116298, 0.108697, 0.106971, 0.133842, 0.127009, 0.133953, 0.099465, 0.108102, 0.113407, 0.082307, 0.120806, 0.121439, 0.111457, 0.138961, 0.144922, 0.137945, 0.131091, 0.129235, 0.121493]"
O=C1N[C@H](CO)Cc2c3c(c(C)ccc3[nH]c2)N(C)[C@H]1C(C)C,"[-0.581806, 0.524277, -0.448797, 0.143119, 0.067566, -0.541025, -0.207417, -0.024523, -0.125287, 0.10638, 0.02507, -0.35924, -0.160177, -0.243098, 0.16926, -0.302798, -0.075016, -0.127612, -0.231895, -0.025379, 0.073519, -0.360054, -0.365531, 0.292372, 0.047935, 0.050767, 0.056509, 0.37716, 0.090635, 0.093914, 0.107513, 0.103502, 0.112762, 0.106348, 0.119352, 0.324718, 0.11165, 0.086752, 0.103889, 0.110221, 0.090359, 0.049124, 0.107602, 0.105564, 0.100739, 0.110982, 0.10093, 0.109163]"
Cc1cc(C)n(Cc2cccc(-c3noc(-c4cnns4)n3)c2)n1,"[-0.378206, 0.253675, -0.39275, 0.185678, -0.382325, 0.09357, -0.083891, 0.082538, -0.111855, -0.078515, -0.111081, 0.02406, 0.29572, -0.243713, -0.082611, 0.378805, -0.089188, -0.006577, -0.092448, -0.156191, 0.194165, -0.43664, -0.163427, -0.415528, 0.125457, 0.122081, 0.12236, 0.153752, 0.119719, 0.126737, 0.13991, 0.111162, 0.096981, 0.111272, 0.111816, 0.11444, 0.148474, 0.112572]"
N#Cc1nnn(C[C@H](O)CO)c1C=Cc1ccc(F)cc1,"[-0.423162, 0.281108, 0.020294, -0.233209, -0.109497, 0.107343, -0.100829, 0.185802, -0.565539, 0.026708, -0.531456, 0.099868, -0.177524, -0.062115, 0.06639, -0.098026, -0.225462, 0.310641, -0.16517, -0.225211, -0.100286, 0.112252, 0.104793, 0.038919, 0.382349, 0.060732, 0.081884, 0.378837, 0.124832, 0.113514, 0.122282, 0.143153, 0.14293, 0.112857]"
COc1cc2nc(C(C)(C)N)n(C(C)(C)C)c2cc1OC,"[-0.131138, -0.2124, 0.137971, -0.269996, 0.138268, -0.489779, 0.223063, 0.332845, -0.407194, -0.399594, -0.715792, -0.151976, 0.365349, -0.408363, -0.414768, -0.413242, 0.093995, -0.31739, 0.145802, -0.182084, -0.130749, 0.093923, 0.086218, 0.090311, 0.142721, 0.124714, 0.112318, 0.122309, 0.120027, 0.118606, 0.114274, 0.287488, 0.284463, 0.12428, 0.11386, 0.12605, 0.120584, 0.126016, 0.118074, 0.124072, 0.126911, 0.116144, 0.111826, 0.096564, 0.096932, 0.108483]"
Clc1c(C2Oc3c(cccc3)C(=O)N2)cc2c(c1)OCO2,"[-0.082007, 0.113407, -0.083924, 0.326024, -0.265194, 0.26451, -0.187961, -0.061246, -0.142612, -0.049146, -0.224619, 0.549056, -0.567661, -0.494478, -0.224247, 0.155802, 0.180755, -0.26047, -0.245008, 0.220134, -0.249258, 0.059033, 0.11754, 0.108747, 0.108234, 0.134921, 0.33619, 0.144836, 0.159118, 0.079844, 0.079679]"
C#CCN(CC#C)CC1CCCN(S(C)(=O)=O)C1,"[-0.384808, 0.020448, -0.014274, -0.187762, -0.019193, 0.017378, -0.38255, -0.069794, -0.009776, -0.156455, -0.139465, -0.000632, -0.3351, 1.218587, -0.5234, -0.600672, -0.594907, -0.046136, 0.249802, 0.076967, 0.104627, 0.100046, 0.096904, 0.248669, 0.052083, 0.076685, 0.059375, 0.072646, 0.074398, 0.090291, 0.07549, 0.064232, 0.06206, 0.178258, 0.182261, 0.182869, 0.069711, 0.091136]"
Brc1cccc2c1CC(c1cocn1)C2,"[-0.131721, 0.061415, -0.155804, -0.086309, -0.159031, 0.084852, 0.013191, -0.189668, 0.018384, 0.134073, -0.068901, -0.150838, 0.202953, -0.437813, -0.196098, 0.121147, 0.11123, 0.112743, 0.097988, 0.085492, 0.08125, 0.137368, 0.127135, 0.098063, 0.088897]"
CCOC(=O)c1csc(CCOC(C)=O)c1C,"[-0.364084, 0.121284, -0.292019, 0.581793, -0.526639, -0.139039, -0.188018, 0.076849, -0.037381, -0.180396, 0.071982, -0.304445, 0.687104, -0.500142, -0.562179, 0.087508, -0.354387, 0.1146, 0.116046, 0.114064, 0.061412, 0.064147, 0.161543, 0.106817, 0.105145, 0.070821, 0.071754, 0.149432, 0.160774, 0.160567, 0.126249, 0.113664, 0.125172]"
COc1cc(OC)c2c(=O)oc(CC(O)C(=O)O)cc2c1,"[-0.131082, -0.199618, 0.3161, -0.365493, 0.309399, -0.23442, -0.117995, -0.269808, 0.580599, -0.51961, -0.265487, 0.320997, -0.288955, 0.134247, -0.533205, 0.623937, -0.542418, -0.555726, -0.343084, 0.179159, -0.302981, 0.102071, 0.102114, 0.1129, 0.149689, 0.106664, 0.100194, 0.080992, 0.126124, 0.129524, 0.086057, 0.38217, 0.433766, 0.152158, 0.14102]"
O=C1N2C(=O)C[C@@H]3[C@@H]2[C@H](c2c1cc1c(c2)OCO1)C=CC3,"[-0.507862, 0.519251, -0.263739, 0.56999, -0.510386, -0.31149, 0.003278, 0.064167, -0.05235, 0.073564, -0.119598, -0.192502, 0.146182, 0.184258, -0.249103, -0.244482, 0.224712, -0.246698, -0.149954, -0.103908, -0.151755, 0.131101, 0.131684, 0.072294, 0.063645, 0.089348, 0.149494, 0.142151, 0.080093, 0.073029, 0.100698, 0.100643, 0.093226, 0.091018]"
CNCC(O)(c1cc(C)c(OC)cc1C)C1CC1,"[-0.172712, -0.355258, -0.063742, 0.280343, -0.556929, -0.075868, -0.175539, 0.041084, -0.351639, 0.196033, -0.202265, -0.133353, -0.317707, 0.141152, -0.361416, -0.101541, -0.228711, -0.234924, 0.087279, 0.060413, 0.088739, 0.241976, 0.083504, 0.054333, 0.372877, 0.092909, 0.109661, 0.116878, 0.110794, 0.09397, 0.106369, 0.094427, 0.113336, 0.109522, 0.113646, 0.115714, 0.079308, 0.105639, 0.107315, 0.104808, 0.109573]"
O=C1[C@@]2(O)C(=C)[C@H](O)[C@H]3[C@](O)(C)CC[C@@H]([C@@H]23)[C@@H](C)C1,"[-0.472689, 0.439579, 0.170087, -0.557829, -0.006495, -0.340111, 0.208161, -0.561747, -0.14352, 0.373578, -0.583044, -0.437881, -0.230479, -0.142863, -0.030401, -0.09654, 0.061242, -0.361979, -0.291083, 0.377052, 0.147197, 0.141854, 0.063331, 0.374522, 0.082211, 0.372913, 0.11662, 0.121479, 0.123391, 0.085264, 0.084606, 0.077035, 0.077937, 0.061129, 0.081733, 0.057234, 0.107966, 0.109098, 0.104444, 0.12277, 0.114228]"
Cc1noc(C2COC3CN(Cc4cnn(C)c4)CC23)n1,"[-0.411189, 0.405761, -0.312908, -0.092449, 0.387424, -0.11978, 0.050431, -0.312324, 0.168337, -0.101005, -0.205022, -0.048472, -0.025404, -0.086915, -0.348704, 0.223515, -0.250192, -0.150534, -0.063613, -0.064516, -0.51471, 0.149609, 0.151001, 0.147746, 0.107484, 0.079722, 0.054926, 0.051417, 0.087947, 0.062207, 0.075858, 0.048427, 0.123486, 0.116741, 0.117206, 0.132704, 0.135884, 0.082684, 0.066138, 0.081082]"
CC(C)C(C(=O)O)n1sc2ccccc2c1=O,"[-0.360721, 0.098477, -0.373993, -0.044221, 0.647932, -0.544119, -0.543444, -0.197297, 0.100205, 0.02415, -0.135802, -0.064116, -0.11457, -0.071633, -0.088463, 0.469441, -0.54279, 0.106594, 0.115739, 0.112144, 0.060909, 0.111289, 0.118524, 0.102208, 0.117567, 0.426284, 0.125704, 0.111637, 0.111311, 0.121057]"
O=C(OCC)C1=C(Nc2c(C)cccc2)N=CN2C1=NCC2,"[-0.524248, 0.6187, -0.31624, 0.129313, -0.376924, -0.391334, 0.417987, -0.367193, 0.165122, 0.073651, -0.363621, -0.157767, -0.110318, -0.104992, -0.174027, -0.46781, 0.237729, -0.102936, 0.348145, -0.492697, 0.008413, -0.050903, 0.060556, 0.063374, 0.114836, 0.119585, 0.120537, 0.28595, 0.12156, 0.123045, 0.117408, 0.106582, 0.102938, 0.107067, 0.122196, 0.105648, 0.077279, 0.075803, 0.08845, 0.089139]"
NCC1(c2ccc3c(c2)OCCO3)CCC(=O)NC1,"[-0.677715, 0.018296, 0.042469, 0.04813, -0.157339, -0.191349, 0.136431, 0.143493, -0.247615, -0.241962, 0.017223, 0.013596, -0.243107, -0.157457, -0.254454, 0.579327, -0.634446, -0.40245, -0.014699, 0.280803, 0.277202, 0.065211, 0.066864, 0.098638, 0.129849, 0.129349, 0.075509, 0.094552, 0.094984, 0.077321, 0.077073, 0.084799, 0.119892, 0.113925, 0.306754, 0.056457, 0.074449]"
[O-][n+]1c2ccccc2c2n1CCN1CCOC21c1ccc(Cl)cc1,"[-0.542702, 0.311944, 0.043451, -0.142931, -0.095842, -0.11066, -0.100576, -0.044504, -0.034446, 0.034926, -0.060166, -0.04858, -0.264378, -0.060211, 0.049846, -0.327956, 0.302967, -0.015613, -0.099599, -0.158668, 0.157528, -0.151878, -0.156925, -0.099964, 0.126079, 0.110079, 0.10776, 0.106427, 0.097031, 0.118726, 0.070503, 0.097058, 0.095672, 0.075414, 0.068935, 0.05908, 0.108049, 0.13274, 0.127082, 0.114303]"
O=C1c2ccccc2C(=O)C1(N1CCOCC1)N1CCOCC1,"[-0.407156, 0.341252, -0.052893, -0.068661, -0.065067, -0.064373, -0.075874, -0.049423, 0.34846, -0.407002, 0.04899, -0.216787, -0.073217, 0.043959, -0.307103, 0.048437, -0.070185, -0.194795, -0.083285, 0.048004, -0.297703, 0.041924, -0.080486, 0.119714, 0.116269, 0.11693, 0.123907, 0.077554, 0.082826, 0.052415, 0.070249, 0.074739, 0.050596, 0.071453, 0.074162, 0.086118, 0.063599, 0.055489, 0.074324, 0.052087, 0.076271, 0.068055, 0.086226]"
COc1ccc(Br)c(C(=O)OC(C)C(=O)N(C)C)c1N,"[-0.133986, -0.19673, 0.136529, -0.190223, -0.182596, 0.099477, -0.12344, -0.246973, 0.587044, -0.53056, -0.286785, 0.144327, -0.386422, 0.436006, -0.557702, -0.079846, -0.216195, -0.224822, 0.243295, -0.610684, 0.112357, 0.098942, 0.098824, 0.13122, 0.124039, 0.06929, 0.129899, 0.128902, 0.12282, 0.119946, 0.10236, 0.101641, 0.115826, 0.102864, 0.098835, 0.331048, 0.331474]"
OC(c1cccnc1)(c1cccnc1)C(c1ccccc1)N1CCCC1,"[-0.552004, 0.240582, -0.042921, -0.073685, -0.137707, 0.085963, -0.343018, 0.064691, -0.030857, -0.069511, -0.143782, 0.085161, -0.348229, 0.061378, 0.008404, 0.049386, -0.121754, -0.095767, -0.109001, -0.092043, -0.135361, -0.210401, -0.016032, -0.145527, -0.137851, -0.020885, 0.374818, 0.106207, 0.118158, 0.084056, 0.088227, 0.099204, 0.11647, 0.085149, 0.088275, 0.055159, 0.098969, 0.100727, 0.10219, 0.103921, 0.100268, 0.052229, 0.056764, 0.072729, 0.076924, 0.070532, 0.074537, 0.04549, 0.05977]"
COc1cccc2c(=O)cc(C(=O)O)n(CC(C)(C)C)c12,"[-0.129999, -0.232679, 0.166511, -0.178366, -0.089823, -0.098089, -0.099401, 0.437688, -0.522373, -0.315715, 0.078792, 0.632049, -0.516084, -0.532272, -0.060019, -0.121372, 0.251526, -0.384483, -0.388919, -0.39346, 0.070484, 0.095291, 0.110009, 0.094383, 0.13534, 0.114117, 0.116193, 0.156386, 0.429333, 0.082472, 0.092188, 0.110903, 0.11028, 0.114362, 0.104639, 0.11582, 0.110012, 0.106296, 0.111086, 0.116894]"
S(c1nc(N)nc2n(/C=C3\[C@@H](CO)C3)cnc12)CCCCC,"[-0.092985, 0.205846, -0.503124, 0.601503, -0.678206, -0.566755, 0.279113, -0.024045, -0.06915, -0.019262, -0.089036, 0.107834, -0.577349, -0.266716, 0.132733, -0.418477, -0.029127, -0.128305, -0.122089, -0.120799, -0.075769, -0.333032, 0.368102, 0.357386, 0.123779, 0.108282, 0.069464, 0.05252, 0.389868, 0.136612, 0.133237, 0.117952, 0.102558, 0.101922, 0.078268, 0.080177, 0.072488, 0.073102, 0.064225, 0.064333, 0.097892, 0.09819, 0.096845]"
CCOC(=O)c1ccc(N=c2nc(N)c(NC)no2)cc1,"[-0.362165, 0.125472, -0.289077, 0.566173, -0.55841, -0.106406, -0.071008, -0.194221, 0.283656, -0.522471, 0.541044, -0.533367, 0.424286, -0.597709, 0.187347, -0.337775, -0.173267, -0.215936, -0.13604, -0.193567, -0.07929, 0.113842, 0.112621, 0.114253, 0.063157, 0.064414, 0.113517, 0.126728, 0.366093, 0.342818, 0.278027, 0.110986, 0.108518, 0.092971, 0.124001, 0.110788]"
Cc1c(-c2ncn(C)n2)sc(C#N)c1-c1ccccc1,"[-0.353103, 0.101875, -0.094205, 0.294061, -0.41979, 0.07094, 0.209037, -0.260245, -0.378928, 0.094044, -0.085782, 0.288569, -0.43553, -0.00512, 0.071787, -0.133389, -0.091331, -0.099234, -0.088132, -0.133675, 0.117188, 0.124821, 0.124848, 0.13554, 0.132665, 0.134748, 0.133027, 0.113364, 0.107006, 0.106462, 0.105948, 0.112534]"
COc1ccc(SCC(=O)c2c(C)nc3ccccn23)cc1,"[-0.126151, -0.212815, 0.272325, -0.23222, -0.092226, 0.016914, -0.131573, -0.254811, 0.436361, -0.487472, -0.151505, 0.273488, -0.387323, -0.505882, 0.298856, -0.193583, -0.052092, -0.167556, 0.018825, 0.037865, -0.097586, -0.197776, 0.097536, 0.108005, 0.084308, 0.12319, 0.112069, 0.112395, 0.140324, 0.12925, 0.133835, 0.140353, 0.146617, 0.115808, 0.127029, 0.125231, 0.107299, 0.132687]"
CN1CC2(CCN(C(=O)c3ccsc3)CC2)C1=O,"[-0.209202, -0.141458, -0.112775, 0.031265, -0.181728, -0.026301, -0.17658, 0.480228, -0.562079, -0.038778, -0.142299, -0.187666, 0.11502, -0.209797, -0.006285, -0.191688, 0.44717, -0.515452, 0.09698, 0.104708, 0.114372, 0.085681, 0.091391, 0.089263, 0.097754, 0.070129, 0.081826, 0.135734, 0.155435, 0.163087, 0.071527, 0.076634, 0.091958, 0.101925]"
s1c2nc(C)nc(OCC)c2nc1-c1ccccc1,"[-0.001671, 0.169061, -0.461926, 0.498646, -0.434169, -0.523313, 0.403178, -0.224213, 0.117572, -0.366202, -0.013451, -0.333915, 0.175573, 0.03416, -0.122054, -0.08967, -0.088613, -0.09226, -0.110096, 0.138106, 0.140506, 0.144235, 0.066507, 0.068248, 0.117567, 0.11769, 0.117083, 0.108807, 0.110399, 0.108116, 0.111271, 0.114826]"
Cc1cccnc1[C@]1(O)[C@H]2CCC[C@@H]1CN(Cc1ccccn1)C2,"[-0.375913, 0.093403, -0.112472, -0.155061, 0.07435, -0.331493, 0.095398, 0.241163, -0.546492, -0.066785, -0.140606, -0.121, -0.130364, -0.062632, -0.050752, -0.161197, -0.109059, 0.246288, -0.190718, -0.036659, -0.15947, 0.091977, -0.375888, -0.048013, 0.115095, 0.11539, 0.126188, 0.114186, 0.115646, 0.078621, 0.377982, 0.060759, 0.068084, 0.060875, 0.059421, 0.058259, 0.069612, 0.067294, 0.068585, 0.064658, 0.038176, 0.087915, 0.056376, 0.115666, 0.109114, 0.114755, 0.084262, 0.063379, 0.041697]"
COc1cc(C)c(Br)c(C)c1C(N)=O,"[-0.131222, -0.202052, 0.251894, -0.304398, 0.163361, -0.373027, -0.047907, -0.117067, 0.140516, -0.375692, -0.229076, 0.63258, -0.697551, -0.584656, 0.098456, 0.101897, 0.113594, 0.124642, 0.124258, 0.126266, 0.121822, 0.115194, 0.13207, 0.131814, 0.348045, 0.336237]"
COc1cccc(CNc2nc3ccccc3n2C(C)C)c1O,"[-0.124505, -0.216172, 0.129111, -0.225048, -0.107689, -0.161169, -0.023807, 0.010048, -0.436268, 0.429329, -0.55748, 0.15766, -0.168543, -0.123016, -0.118504, -0.189308, 0.094328, -0.163549, 0.226811, -0.388145, -0.390468, 0.157483, -0.470795, 0.098758, 0.109093, 0.096902, 0.118845, 0.104377, 0.104713, 0.088506, 0.081035, 0.288485, 0.118769, 0.100664, 0.102693, 0.112571, 0.047708, 0.117612, 0.111998, 0.121106, 0.111284, 0.120603, 0.113467, 0.390503]"
Clc1nc(Cl)c2ccc(Br)n2n1,"[-0.070343, 0.410946, -0.443787, 0.300836, -0.044077, -0.008107, -0.173797, -0.181308, 0.094967, -0.040721, 0.183742, -0.33465, 0.146803, 0.159495]"
S1C2=NCCN2C(c2ccc(CC(=O)OCC)cc2)=C1,"[0.034765, 0.272855, -0.505963, 0.022274, -0.029592, -0.137714, 0.143944, 0.040918, -0.123132, -0.148254, 0.127688, -0.32391, 0.632042, -0.537655, -0.305018, 0.124209, -0.375256, -0.145274, -0.123371, -0.334124, 0.077603, 0.078373, 0.080704, 0.076313, 0.110974, 0.112124, 0.125482, 0.135307, 0.069238, 0.064188, 0.116731, 0.121471, 0.115025, 0.118461, 0.116395, 0.172179]"
C[C@@H](N[C@@H](c1ccccc1)P(=O)(O)O)c1ccccc1,"[-0.380116, 0.160041, -0.442454, -0.158852, 0.087786, -0.123928, -0.101847, -0.111974, -0.098701, -0.144961, 1.336389, -0.816452, -0.6844, -0.673495, 0.04339, -0.142824, -0.097792, -0.117283, -0.096735, -0.15059, 0.118514, 0.11465, 0.115871, 0.05091, 0.244737, 0.079245, 0.104005, 0.109435, 0.10862, 0.108698, 0.110082, 0.45419, 0.455236, 0.109509, 0.107197, 0.108023, 0.10693, 0.108945]"
CC(C)(C)c1ccccc1SC1=C(O)CC2(CCNCC2)OC1=O,"[-0.384951, 0.239804, -0.377079, -0.383833, 0.025657, -0.145309, -0.101374, -0.101179, -0.139225, 0.028889, -0.035117, -0.299137, 0.383874, -0.452325, -0.339772, 0.327621, -0.234891, 0.024484, -0.442964, 0.027499, -0.249403, -0.348358, 0.591188, -0.516223, 0.101884, 0.117213, 0.092098, 0.110068, 0.105729, 0.10057, 0.103575, 0.108603, 0.110023, 0.106012, 0.101535, 0.104015, 0.100997, 0.413023, 0.121337, 0.138044, 0.097861, 0.104284, 0.070747, 0.033604, 0.253273, 0.07181, 0.031263, 0.096211, 0.108345]"
CC(=O)N(C)Cc1cccc(NC(=O)NC(C)C(C)CO)c1,"[-0.47309, 0.563545, -0.579296, -0.152858, -0.220934, -0.068839, 0.092368, -0.183152, -0.068073, -0.213148, 0.265996, -0.474752, 0.680703, -0.573315, -0.520119, 0.187785, -0.391579, -0.029136, -0.357515, 0.091773, -0.55697, -0.275203, 0.139717, 0.149473, 0.147649, 0.118967, 0.097926, 0.101341, 0.081562, 0.093104, 0.10322, 0.105481, 0.128713, 0.317515, 0.295142, 0.054502, 0.111841, 0.114383, 0.118013, 0.056586, 0.108672, 0.107731, 0.102751, 0.0654, 0.040388, 0.375144, 0.120588]"
NC(CO)c1cc(SC(F)(F)F)ccc1O,"[-0.705878, 0.142866, 0.043303, -0.540605, -0.05079, -0.145527, 0.0529, -0.196666, 0.717834, -0.237747, -0.235434, -0.223795, -0.090017, -0.243451, 0.293032, -0.485684, 0.284661, 0.290694, 0.06013, 0.071585, 0.048956, 0.372144, 0.113608, 0.11686, 0.134187, 0.412834]"
COC(=O)C1C2CCC(C2)C1NS(=O)(=O)c1c(C)nn(C)c1C,"[-0.127883, -0.258494, 0.590255, -0.529509, -0.200195, 0.011879, -0.16473, -0.153628, -0.038963, -0.202152, 0.159432, -0.573987, 1.211967, -0.593664, -0.5874, -0.375538, 0.264403, -0.391806, -0.384711, 0.16148, -0.243472, 0.209927, -0.406745, 0.101316, 0.102542, 0.110733, 0.115319, 0.067876, 0.073335, 0.081783, 0.080199, 0.07783, 0.068745, 0.084742, 0.093242, 0.044721, 0.312222, 0.136739, 0.137708, 0.12514, 0.119943, 0.121047, 0.140037, 0.135177, 0.139972, 0.153169]"
COc1ccc(OC)c2c1C(CC(=O)O)CN2C(C)=O,"[-0.132859, -0.200962, 0.208694, -0.24431, -0.184237, 0.15319, -0.234557, -0.125338, 0.059511, -0.125564, 0.033914, -0.320232, 0.708754, -0.558763, -0.559678, -0.056236, -0.180825, 0.572696, -0.479278, -0.53112, 0.097458, 0.09614, 0.107824, 0.120255, 0.130776, 0.101407, 0.076936, 0.091415, 0.079392, 0.12788, 0.140669, 0.417795, 0.078048, 0.084113, 0.150188, 0.144844, 0.15206]"
CC(C)NC(=O)c1ccccc1S(=O)(=O)c1ccccc1C#N,"[-0.397472, 0.261605, -0.404589, -0.440446, 0.527424, -0.562377, -0.014373, -0.106261, -0.058002, -0.078432, -0.074358, -0.126562, 1.031213, -0.541178, -0.526976, -0.118121, -0.073222, -0.057123, -0.057137, -0.095116, 0.048149, 0.264182, -0.407096, 0.115447, 0.108718, 0.117526, 0.038964, 0.12213, 0.118196, 0.118713, 0.306558, 0.125578, 0.117465, 0.117184, 0.10569, 0.115086, 0.122936, 0.119831, 0.136245]"
O=C1c2c(cccc2)C(=O)C=C1C(=O)CCc1ccccc1,"[-0.4168, 0.409598, -0.054406, -0.050985, -0.083629, -0.071102, -0.068252, -0.080022, 0.433524, -0.43378, -0.155955, -0.094125, 0.486822, -0.443831, -0.26221, -0.154204, 0.112013, -0.161241, -0.091652, -0.11729, -0.093517, -0.166248, 0.118562, 0.117034, 0.113111, 0.117296, 0.149405, 0.128078, 0.115548, 0.086859, 0.089094, 0.110633, 0.099647, 0.102894, 0.101633, 0.1075]"
CC1Cc2cc(S(=O)(=O)NCC(N)c3ccccc3)ccc2O1,"[-0.408425, 0.260931, -0.225777, 0.007829, -0.121303, -0.148489, 1.157038, -0.574937, -0.581916, -0.544049, -0.02556, 0.142139, -0.714078, 0.045918, -0.132984, -0.095923, -0.110087, -0.097348, -0.15686, -0.061106, -0.206914, 0.237371, -0.270889, 0.122391, 0.124689, 0.124632, 0.046084, 0.107435, 0.110931, 0.128812, 0.291817, 0.084213, 0.069212, 0.059749, 0.286886, 0.286594, 0.106179, 0.104746, 0.101718, 0.102014, 0.105977, 0.121467, 0.139876]"
Cc1cc(Br)cc2c1OCCC(N)C2=O,"[-0.362227, 0.081383, -0.169067, 0.105196, -0.133556, -0.135428, -0.119738, 0.182258, -0.268117, 0.066183, -0.214442, 0.106043, -0.714323, 0.397356, -0.459491, 0.12548, 0.123508, 0.127065, 0.129015, 0.128921, 0.061301, 0.078048, 0.087113, 0.106056, 0.080457, 0.295599, 0.295407]"
S(C1OC(CO)C(O)C1O)CC1OC(OC)C(O)C(O)C1O,"[-0.220249, 0.132991, -0.292353, 0.082398, 0.07512, -0.558427, 0.1288, -0.535205, 0.137292, -0.553515, -0.210889, 0.16574, -0.345091, 0.28188, -0.287312, -0.121946, 0.081962, -0.552237, 0.111103, -0.568703, 0.1233, -0.51784, 0.080308, 0.04644, 0.074133, 0.05593, 0.347753, 0.074649, 0.376106, 0.04888, 0.376724, 0.122512, 0.11096, 0.052289, 0.043927, 0.088261, 0.106831, 0.091674, 0.079193, 0.377545, 0.055996, 0.389149, 0.055159, 0.388762]"
CC12CC(CO1)C(CC#N)CC2OCc1ccccc1,"[-0.416344, 0.285701, -0.257146, -0.043434, 0.03313, -0.317037, 0.020728, -0.20299, 0.333784, -0.487043, -0.229485, 0.104311, -0.277128, 0.025373, 0.076536, -0.163506, -0.094733, -0.113741, -0.0935, -0.14259, 0.123098, 0.119859, 0.120792, 0.103553, 0.103209, 0.075284, 0.056095, 0.061908, 0.066198, 0.135113, 0.128719, 0.097202, 0.088814, 0.041355, 0.060853, 0.057652, 0.107308, 0.101525, 0.102035, 0.101018, 0.10752]"
c1ccc(CN2CCOC3CN(c4nc(C5CC5)no4)CC23)cc1,"[-0.107315, -0.094654, -0.13801, 0.086158, -0.074261, -0.230661, -0.069945, 0.045696, -0.31958, 0.144334, -0.073956, -0.166509, 0.467036, -0.558979, 0.34273, -0.072542, -0.211349, -0.214873, -0.342069, -0.130108, -0.063752, 0.036444, -0.153875, -0.093299, 0.103105, 0.103412, 0.10666, 0.054886, 0.084518, 0.063479, 0.078027, 0.078315, 0.057859, 0.045391, 0.092155, 0.098593, 0.108334, 0.115566, 0.118167, 0.121629, 0.115922, 0.0936, 0.082611, 0.065942, 0.104412, 0.100756]"
Cc1c(NC(=O)OC(C)(C)C)ccc(N)c1C(=O)O,"[-0.362597, 0.093094, 0.122979, -0.48154, 0.738254, -0.604773, -0.383923, 0.458667, -0.440236, -0.426758, -0.440188, -0.127246, -0.239029, 0.317236, -0.651733, -0.278315, 0.659947, -0.601631, -0.534573, 0.125492, 0.124016, 0.112687, 0.322439, 0.123652, 0.12482, 0.12958, 0.124617, 0.122752, 0.122679, 0.122929, 0.123837, 0.127437, 0.129399, 0.131252, 0.350565, 0.33172, 0.432496]"
O=C(OC(C)(C)C)N1N=NC2C3OC(C12)CC3(OC(=O)C)C#N,"[-0.549229, 0.672489, -0.355676, 0.458528, -0.441345, -0.422239, -0.439183, -0.140548, 0.000192, -0.192851, -0.001262, 0.082275, -0.291061, 0.154358, -0.009421, -0.292788, 0.241766, -0.330434, 0.700118, -0.522162, -0.501542, 0.222473, -0.391053, 0.12701, 0.13109, 0.127159, 0.124413, 0.124885, 0.12601, 0.12675, 0.126442, 0.131585, 0.110157, 0.121204, 0.096539, 0.100021, 0.143307, 0.134627, 0.172514, 0.160287, 0.164592]"
CN(C)C1(C#N)CCCOc2c1ccc(Cl)c2Cl,"[-0.220597, -0.15922, -0.233646, 0.172994, 0.262489, -0.434222, -0.192765, -0.168474, 0.067664, -0.260322, 0.180599, -0.071627, -0.086886, -0.155782, 0.111961, -0.102763, -0.010571, -0.072229, 0.100132, 0.087389, 0.109608, 0.115582, 0.10752, 0.083366, 0.10257, 0.095693, 0.078312, 0.100959, 0.057611, 0.082125, 0.116023, 0.136506]"
CC(N)c1cc(-c2nc3ccccc3n2C)ccc1F,"[-0.406787, 0.246918, -0.732752, -0.057931, -0.13652, 0.003469, 0.264824, -0.494755, 0.146772, -0.160134, -0.118758, -0.108322, -0.185451, 0.074444, -0.039512, -0.214241, -0.098123, -0.22121, 0.259374, -0.148542, 0.109384, 0.112279, 0.112608, 0.049843, 0.283051, 0.294062, 0.118793, 0.120809, 0.101801, 0.104393, 0.115491, 0.108239, 0.119609, 0.118511, 0.11762, 0.140743]"
CC1CC2c3cccc(C(=O)O)c3C(=O)N2c2ccc(F)cc21,"[-0.356782, 0.050628, -0.212431, 0.088201, 0.045607, -0.128068, -0.066288, -0.115726, -0.035413, 0.670317, -0.545518, -0.542499, -0.105488, 0.474021, -0.504888, -0.201537, 0.124048, -0.138675, -0.229986, 0.290229, -0.168938, -0.275556, 0.018386, 0.111522, 0.112244, 0.107783, 0.064795, 0.10027, 0.098305, 0.079894, 0.117792, 0.11452, 0.12414, 0.423137, 0.12785, 0.143657, 0.140446]"
Cc1ccc2c(c1F)C(c1cc(Cl)c[nH]c1=O)NCC2,"[-0.354739, 0.034818, -0.1442, -0.180801, 0.088222, -0.136218, 0.187324, -0.140377, 0.119071, -0.083458, -0.12137, 0.053819, -0.129925, 0.01469, -0.288749, 0.497521, -0.58963, -0.445597, 0.019784, -0.202511, 0.12179, 0.118572, 0.117478, 0.110183, 0.109051, 0.077228, 0.126149, 0.130492, 0.323348, 0.253513, 0.06282, 0.070341, 0.088743, 0.092617]"
Cc1ccc2oc(-c3nccn3CC3(CO)CCOCC3)c(C)c2c1,"[-0.373418, 0.141295, -0.160478, -0.200507, 0.197955, -0.196113, 0.073688, 0.195867, -0.411451, -0.050089, -0.124679, 0.010433, -0.093801, 0.104569, 0.061978, -0.526901, -0.212646, 0.072718, -0.323262, 0.079078, -0.228409, 0.023863, -0.336182, -0.055146, -0.189128, 0.11591, 0.11622, 0.116027, 0.107679, 0.134492, 0.118691, 0.125858, 0.089102, 0.082963, 0.049985, 0.042825, 0.37223, 0.093491, 0.087809, 0.048985, 0.059002, 0.062508, 0.038173, 0.096182, 0.090452, 0.118582, 0.11904, 0.119286, 0.115276]"
O=C(O)CC(C(=O)O)C1Cc2cccc3cccc1c23,"[-0.560138, 0.706386, -0.555725, -0.301285, -0.149776, 0.640235, -0.520097, -0.529522, -0.014896, -0.193853, 0.083892, -0.172236, -0.090616, -0.162696, 0.080714, -0.154306, -0.084194, -0.155556, 0.033212, -0.027148, 0.431896, 0.121524, 0.140274, 0.112546, 0.407152, 0.064688, 0.10294, 0.100061, 0.113217, 0.103954, 0.108467, 0.11003, 0.103471, 0.107386]"
Clc1ccc(NC=C2SC(=O)C=C2OC)cc1,"[-0.144993, 0.131626, -0.140737, -0.182892, 0.214296, -0.280265, 0.069547, -0.16019, -0.173821, 0.451342, -0.449771, -0.434668, 0.297909, -0.17875, -0.127118, -0.177581, -0.139725, 0.133944, 0.12814, 0.296895, 0.11315, 0.16476, 0.106747, 0.113606, 0.107251, 0.128575, 0.132725]"
CN1CC(CN2CCNCC2)c2cccc(F)c21,"[-0.225932, -0.140077, -0.057381, -0.04242, -0.062504, -0.197016, -0.068376, -0.010635, -0.438064, -0.010358, -0.066653, 0.016551, -0.16655, -0.099077, -0.235601, 0.208494, -0.15093, 0.008905, 0.10388, 0.105731, 0.081257, 0.067987, 0.079433, 0.077374, 0.053011, 0.072012, 0.046138, 0.069391, 0.065433, 0.069622, 0.238838, 0.066065, 0.069621, 0.044142, 0.073713, 0.111343, 0.105663, 0.136973]"
Cc1ccc(I)c2oc(CN)c(C)c12,"[-0.364917, 0.143334, -0.178189, -0.119009, -0.050975, -0.078779, 0.170573, -0.207244, 0.12389, 0.002825, -0.672155, -0.018167, -0.336119, -0.100007, 0.119232, 0.11899, 0.119312, 0.111182, 0.116278, 0.082115, 0.093218, 0.286631, 0.282319, 0.118818, 0.118025, 0.118819]"
CCCCC1CCC(C(N)c2cnc3cccc(C)n23)CC1,"[-0.327436, -0.072194, -0.126671, -0.162745, 0.030034, -0.150549, -0.146239, -0.031882, 0.127766, -0.698822, 0.037482, -0.046549, -0.477612, 0.29105, -0.204005, -0.070525, -0.241634, 0.250838, -0.400674, -0.068273, -0.162771, -0.149173, 0.09616, 0.095663, 0.096844, 0.060301, 0.055252, 0.065725, 0.06159, 0.064085, 0.066346, 0.047348, 0.064043, 0.069495, 0.06406, 0.072516, 0.053927, 0.050753, 0.278701, 0.28034, 0.120206, 0.138029, 0.10918, 0.125218, 0.135648, 0.126899, 0.12839, 0.066211, 0.06966, 0.069599, 0.068393]"
Cc1ccc(C(=O)N(C)Cc2nnnn2C)cc1C,"[-0.367838, 0.099867, -0.156432, -0.130522, -0.03073, 0.489961, -0.546054, -0.132133, -0.225539, -0.096811, 0.22825, -0.308702, -0.093151, -0.176529, 0.126942, -0.244139, -0.179621, 0.106548, -0.365151, 0.11622, 0.116978, 0.118331, 0.107723, 0.112911, 0.113793, 0.111446, 0.100579, 0.127252, 0.102767, 0.133016, 0.12799, 0.146103, 0.111343, 0.122208, 0.117093, 0.116031]"
OCc1nnsc1N1CCC(c2ccccc2)CC1,"[-0.543523, 0.082166, -0.024605, -0.145048, -0.208419, 0.043578, 0.0759, -0.09687, -0.03143, -0.181754, -0.004935, 0.078709, -0.149282, -0.093551, -0.115937, -0.091637, -0.161601, -0.188463, -0.035537, 0.375165, 0.071608, 0.067926, 0.086027, 0.086267, 0.080018, 0.095989, 0.060717, 0.102805, 0.104874, 0.104833, 0.100475, 0.105724, 0.077491, 0.097329, 0.092263, 0.082729]"
Cn1cc(CN2CCS(=O)(=O)C(C)(C)C2)cn1,"[-0.255048, 0.225888, -0.172338, -0.028127, -0.047308, -0.201845, -0.014687, -0.320961, 1.074852, -0.60978, -0.605333, 0.070876, -0.376386, -0.373847, -0.092811, -0.065256, -0.348088, 0.115037, 0.131597, 0.124494, 0.138581, 0.080087, 0.056564, 0.083936, 0.059272, 0.14865, 0.163874, 0.124065, 0.127319, 0.13177, 0.125791, 0.111419, 0.127614, 0.071966, 0.090656, 0.127508]"
Cc1cccc2c1N1C(=O)c3c(C(=O)O)cccc3C1CC2C,"[-0.366664, 0.094514, -0.160076, -0.107507, -0.155311, -0.004579, 0.080044, -0.214256, 0.475021, -0.504142, -0.108865, -0.031281, 0.671876, -0.549538, -0.541091, -0.1198, -0.060417, -0.130812, 0.046209, 0.086913, -0.209459, 0.056225, -0.360817, 0.128919, 0.111411, 0.114857, 0.108804, 0.103688, 0.107298, 0.425361, 0.12076, 0.109681, 0.117097, 0.082454, 0.097563, 0.096608, 0.061331, 0.106069, 0.111304, 0.110606]"
CCOC(=O)n1c(=O)n(C(=O)OCC)c2ccccc12,"[-0.377846, 0.125427, -0.296021, 0.704951, -0.53778, -0.280299, 0.627197, -0.48622, -0.277101, 0.701486, -0.544633, -0.290089, 0.122788, -0.363663, 0.117594, -0.175223, -0.097961, -0.096524, -0.178662, 0.121744, 0.117363, 0.124607, 0.120746, 0.074498, 0.071114, 0.072175, 0.072495, 0.118308, 0.118027, 0.120706, 0.12355, 0.110597, 0.107828, 0.128823]"
COc1cc(N(C(=O)O)C(C)(C)C)cc(O)c1OC,"[-0.130865, -0.18569, 0.193368, -0.337038, 0.243013, -0.318097, 0.745919, -0.649784, -0.548822, 0.386959, -0.420001, -0.405824, -0.418988, -0.306454, 0.249221, -0.473822, -0.011727, -0.218247, -0.134064, 0.09735, 0.110941, 0.102673, 0.126772, 0.421286, 0.116727, 0.119817, 0.114897, 0.111296, 0.122725, 0.116943, 0.118146, 0.114109, 0.118837, 0.147073, 0.392927, 0.088703, 0.105578, 0.094145]"
CN1CCC(O)C(C(=O)N2CCN(c3nc4ccccc4o3)CC2)C1,"[-0.231022, -0.182628, -0.025082, -0.234299, 0.258277, -0.590325, -0.164911, 0.486728, -0.562424, -0.181013, -0.049842, -0.040082, -0.179732, 0.477244, -0.545773, 0.146617, -0.165779, -0.117586, -0.111842, -0.200898, 0.170735, -0.253343, -0.034109, -0.034558, -0.036321, 0.099488, 0.09818, 0.075424, 0.058502, 0.070566, 0.0902, 0.08513, 0.032436, 0.375, 0.102964, 0.098122, 0.076646, 0.108831, 0.083632, 0.1236, 0.10549, 0.104916, 0.136096, 0.097194, 0.082411, 0.105079, 0.079295, 0.05472, 0.058048]"
N#Cc1c(NC(=O)c2ccc(Cl)cc2)oc2cccnc12,"[-0.453486, 0.322388, -0.232673, 0.404285, -0.427119, 0.558908, -0.483829, -0.070616, -0.089036, -0.142688, 0.16097, -0.122487, -0.150734, -0.076482, -0.166628, 0.15323, -0.134448, -0.144626, 0.078922, -0.345904, 0.142436, 0.32983, 0.122269, 0.132138, 0.137553, 0.127583, 0.151306, 0.124756, 0.094181]"
CCC(C)(C)N(C)[C@@H](C)[C@@H](O)c1ccc(C(F)(F)F)cc1,"[-0.319817, -0.15388, 0.302728, -0.402348, -0.424148, -0.239168, -0.230183, 0.133269, -0.386839, 0.158548, -0.567169, 0.051598, -0.126628, -0.086403, -0.150724, 0.766589, -0.263501, -0.264068, -0.254214, -0.086183, -0.126544, 0.100368, 0.085954, 0.099496, 0.075768, 0.071018, 0.115241, 0.110206, 0.111267, 0.110832, 0.109397, 0.112915, 0.076108, 0.094691, 0.095741, 0.057054, 0.110569, 0.116623, 0.119483, 0.042507, 0.379942, 0.113408, 0.122021, 0.121976, 0.1165]"
CC1(CC(=O)O)c2ccc(F)cc2-c2[nH]c(=O)c(=O)[nH]c21,"[-0.387697, 0.141663, -0.332739, 0.710906, -0.546809, -0.557266, -0.016685, -0.09002, -0.24383, 0.308392, -0.166528, -0.278237, 0.02696, 0.059633, -0.323428, 0.43532, -0.519734, 0.435682, -0.511516, -0.322339, 0.060522, 0.118721, 0.121375, 0.128986, 0.133421, 0.136651, 0.423476, 0.115893, 0.139553, 0.146291, 0.329021, 0.324362]"
COc1cccc(Oc2cccc(F)c2C(C)O)c1,"[-0.130156, -0.213286, 0.286928, -0.285145, -0.029898, -0.273533, 0.293321, -0.245071, 0.233395, -0.22139, -0.053446, -0.246511, 0.276392, -0.154635, -0.187048, 0.304729, -0.415121, -0.581806, -0.345278, 0.096109, 0.10882, 0.095955, 0.118645, 0.10652, 0.119019, 0.136437, 0.114555, 0.139984, 0.0543, 0.118659, 0.12049, 0.12335, 0.379696, 0.155022]"
Cc1ccc(C(C)C)cc1C(O)C(=O)N1CCNCC1,"[-0.368736, 0.10391, -0.151618, -0.1446, 0.077356, 0.092684, -0.361301, -0.360697, -0.199751, -0.01204, 0.103974, -0.525752, 0.427039, -0.546612, -0.181401, -0.039482, -0.012587, -0.436949, -0.013484, -0.062496, 0.123477, 0.130656, 0.097679, 0.106474, 0.100927, 0.050126, 0.104012, 0.103184, 0.104752, 0.103113, 0.104092, 0.103372, 0.103913, 0.087949, 0.364463, 0.090812, 0.072638, 0.051108, 0.075346, 0.244611, 0.044622, 0.075737, 0.098179, 0.071301]"
O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O,"[-0.515578, 0.639461, -0.529717, -0.031018, -0.183836, 0.352251, -0.466808, -0.187117, -0.001099, -0.148923, 0.401151, -0.438214, 0.00849, -0.250904, 0.310653, -0.464106, -0.082159, -0.046459, 0.309441, -0.457122, -0.21693, 0.424785, -0.468983, 0.41809, 0.151284, 0.387745, 0.121864, 0.142895, 0.427738, 0.393125]"
Cc1csc(=O)n1-c1cccc(C(F)(F)F)c1,"[-0.388543, 0.237358, -0.326332, -0.013448, 0.440971, -0.50474, -0.203125, 0.200668, -0.136152, -0.065967, -0.084552, -0.111815, 0.763302, -0.252796, -0.257801, -0.245966, -0.149582, 0.144853, 0.130123, 0.130501, 0.173768, 0.134412, 0.12049, 0.124998, 0.139376]"
Cc1cc(C)c(C(C)N2CCN(CCN)CC2)c(C)c1,"[-0.373967, 0.166003, -0.25287, 0.14093, -0.373755, -0.081952, 0.136071, -0.382551, -0.199118, -0.052858, -0.054753, -0.201248, -0.082924, 0.052113, -0.701437, -0.050628, -0.060057, 0.12025, -0.371904, -0.248269, 0.115219, 0.115098, 0.115904, 0.106373, 0.113318, 0.102848, 0.110077, 0.019223, 0.114501, 0.102043, 0.117795, 0.067632, 0.052353, 0.074682, 0.06178, 0.067541, 0.045437, 0.056715, 0.055826, 0.285027, 0.280876, 0.048883, 0.065247, 0.07123, 0.062263, 0.117688, 0.102397, 0.118594, 0.106355]"
CC(C)(C)OC(=O)N1CCCC2(CCC(=O)N2)C1c1cccc(F)c1,"[-0.438223, 0.448676, -0.420583, -0.438867, -0.350667, 0.669703, -0.5791, -0.257671, -0.01906, -0.141576, -0.207936, 0.229218, -0.187565, -0.258425, 0.588648, -0.593425, -0.479891, 0.00636, 0.095092, -0.173124, -0.051895, -0.244679, 0.311012, -0.166821, -0.273444, 0.120126, 0.124749, 0.127645, 0.11969, 0.120524, 0.122454, 0.128087, 0.127739, 0.123208, 0.087688, 0.0683, 0.079306, 0.079755, 0.087217, 0.095035, 0.098887, 0.084326, 0.121637, 0.117288, 0.327157, 0.084308, 0.106138, 0.106329, 0.139313, 0.137331]"
O=C1O/C(=C(/C(=O)O)c2ccccc2)C(O)=C1c1ccccc1,"[-0.477035, 0.569715, -0.280276, 0.128946, -0.153003, 0.67546, -0.543708, -0.539584, 0.091474, -0.123072, -0.094727, -0.090862, -0.094344, -0.137689, 0.252595, -0.395737, -0.272564, 0.111961, -0.161262, -0.087026, -0.097679, -0.083893, -0.13235, 0.433087, 0.118253, 0.110782, 0.105731, 0.108519, 0.110102, 0.401632, 0.106515, 0.109058, 0.104988, 0.109628, 0.116364]"
COc1ccc(OC)c(-c2nc3cccc(C)n3c2C(C)C#N)c1,"[-0.132478, -0.218873, 0.236143, -0.214476, -0.212624, 0.192738, -0.206898, -0.130949, -0.035366, 0.133933, -0.494875, 0.297564, -0.203532, -0.0684, -0.236153, 0.245973, -0.408894, -0.056572, -0.016898, 0.026643, -0.364379, 0.29396, -0.463428, -0.218186, 0.108579, 0.094202, 0.092941, 0.120802, 0.119013, 0.10779, 0.093834, 0.098872, 0.141728, 0.11532, 0.128992, 0.14043, 0.140286, 0.125221, 0.116585, 0.128267, 0.124797, 0.120515, 0.137852]"
CN(C)CCn1cccc1C(N)Cc1ccc(O)cc1,"[-0.224441, -0.134739, -0.231854, -0.05526, -0.051428, -0.01215, -0.112512, -0.212705, -0.243553, 0.043469, 0.178482, -0.70568, -0.223543, 0.070474, -0.12839, -0.233247, 0.320146, -0.518036, -0.25968, -0.098612, 0.074785, 0.096146, 0.089102, 0.095811, 0.098322, 0.075044, 0.07707, 0.063763, 0.089663, 0.076122, 0.111034, 0.119353, 0.120648, 0.04207, 0.271461, 0.284249, 0.088722, 0.091074, 0.107282, 0.130043, 0.405157, 0.124073, 0.102266]"
CC(CC#N)OC(=O)c1ccc(N2CCN(C(C)C)CC2)cc1,"[-0.41269, 0.266126, -0.238209, 0.350774, -0.48449, -0.321253, 0.575711, -0.559922, -0.136758, -0.061187, -0.232714, 0.209466, -0.103371, -0.046491, -0.05112, -0.255921, 0.206303, -0.386599, -0.398666, -0.046521, -0.054314, -0.228799, -0.063278, 0.127053, 0.132085, 0.126853, 0.058298, 0.144653, 0.143547, 0.111897, 0.113905, 0.090725, 0.071905, 0.058011, 0.072541, 0.042394, 0.108045, 0.106576, 0.110916, 0.107835, 0.10395, 0.117744, 0.086416, 0.064153, 0.086195, 0.066172, 0.113682, 0.10837]"
CNCc1nc2c(c(C(=O)O)c1Cl)COCC2,"[-0.183266, -0.374281, -0.05, 0.177135, -0.373258, 0.229483, -0.016687, -0.111725, 0.659925, -0.533657, -0.529321, 0.039203, -0.057059, 0.024111, -0.287765, 0.066134, -0.244314, 0.056335, 0.096439, 0.095418, 0.232877, 0.073614, 0.080102, 0.425977, 0.090594, 0.065105, 0.050774, 0.075146, 0.110246, 0.112713]"
CSc1ccc(NN=C(C#N)S(=O)(=O)C(C)(C)C)cc1,"[-0.354577, -0.067568, 0.048052, -0.116515, -0.163717, 0.175693, -0.149035, -0.07362, -0.063912, 0.260281, -0.381549, 0.997073, -0.567294, -0.564581, 0.158352, -0.381484, -0.391292, -0.391175, -0.177185, -0.130036, 0.13885, 0.159602, 0.136451, 0.123489, 0.115917, 0.283777, 0.126211, 0.127242, 0.139375, 0.109778, 0.134169, 0.127587, 0.126766, 0.133278, 0.104867, 0.128502, 0.118227]"
Brc1ccsc1C1CNCCCO1,"[-0.099204, 0.042037, -0.162244, -0.176514, 0.100453, -0.080959, 0.166645, -0.048298, -0.439183, 0.015739, -0.20153, 0.068719, -0.319069, 0.13876, 0.15772, 0.054982, 0.069969, 0.058615, 0.243859, 0.047492, 0.067735, 0.092799, 0.085442, 0.066513, 0.049523]"
Nc1cccc2c(Br)ncc(Br)c12,"[-0.655672, 0.283252, -0.222036, -0.051422, -0.175694, 0.016815, 0.223446, -0.119974, -0.320959, 0.017224, 0.035461, -0.099825, -0.04027, 0.322023, 0.330684, 0.127986, 0.112804, 0.104788, 0.11137]"
Cn1cc(C2CC(=O)NC23CCN(CC2CCOC2)CC3)cn1,"[-0.253413, 0.221894, -0.165313, -0.027707, -0.042168, -0.29296, 0.592029, -0.601439, -0.476499, 0.254937, -0.230356, -0.016397, -0.224363, -0.065732, -0.010209, -0.197229, 0.075701, -0.315647, 0.036201, -0.019409, -0.238695, -0.068369, -0.343444, 0.116569, 0.117375, 0.133938, 0.135135, 0.076309, 0.125589, 0.12281, 0.312059, 0.097417, 0.088156, 0.045849, 0.063917, 0.050447, 0.06819, 0.060591, 0.078892, 0.081891, 0.039157, 0.05391, 0.064481, 0.043647, 0.07387, 0.053764, 0.09335, 0.088378, 0.122897]"
C=CC[C@]1(C(=O)O)CCCN(Cc2cc(C(N)=O)oc2C(C)(C)C)C1,"[-0.329455, -0.020486, -0.171157, -0.001809, 0.637539, -0.558429, -0.544649, -0.162408, -0.139985, -0.028473, -0.174733, -0.040867, -0.047301, -0.245053, 0.033681, 0.560859, -0.709433, -0.585736, -0.140622, 0.160899, 0.215118, -0.380684, -0.380493, -0.383279, -0.076766, 0.134173, 0.128744, 0.086378, 0.089151, 0.094681, 0.428252, 0.080896, 0.086579, 0.079178, 0.084507, 0.066463, 0.043774, 0.060788, 0.078318, 0.149639, 0.359356, 0.342395, 0.113736, 0.114, 0.110803, 0.106151, 0.110506, 0.115624, 0.096139, 0.110776, 0.11562, 0.055699, 0.071395]"
CCOC(=O)C1=C(Cn2nnc(-c3cccc(F)c3)n2)NC(=O)NC1,"[-0.372756, 0.126331, -0.293937, 0.571264, -0.552381, -0.263118, 0.262615, -0.147008, 0.250374, -0.130615, -0.259748, 0.249734, 0.053685, -0.137921, -0.055609, -0.218007, 0.306329, -0.161307, -0.241888, -0.324641, -0.426569, 0.693687, -0.624392, -0.443531, 0.052837, 0.120011, 0.114012, 0.117903, 0.065422, 0.068608, 0.144934, 0.146371, 0.113759, 0.117481, 0.140843, 0.146125, 0.315769, 0.335272, 0.06592, 0.074146]"
O=C(O)Cc1cc2cccc(Br)c2s1,"[-0.560094, 0.711672, -0.553526, -0.304734, 0.076705, -0.221661, 0.082184, -0.138077, -0.0875, -0.144862, 0.072165, -0.109018, -0.041368, 0.000882, 0.421715, 0.140466, 0.150702, 0.142357, 0.120726, 0.113548, 0.127716]"
CCC(C)NC(=O)Cn1nnc(C(=O)O)c1C(C)C,"[-0.323238, -0.138133, 0.20459, -0.385366, -0.429025, 0.542317, -0.587728, -0.180987, 0.098133, -0.133002, -0.222278, -0.115391, 0.641387, -0.520706, -0.529322, 0.11907, 0.077049, -0.362795, -0.364884, 0.099786, 0.107879, 0.100855, 0.081293, 0.060261, 0.047422, 0.115884, 0.116696, 0.120989, 0.309267, 0.142929, 0.138862, 0.407293, 0.070683, 0.117089, 0.121364, 0.107398, 0.120512, 0.103562, 0.120287]"
CCOC(=O)[C@@]12CC=CCN(C(=O)c3cccnc3)[C@@H]1CCC2,"[-0.375283, 0.126111, -0.289108, 0.569441, -0.524824, -0.022295, -0.157846, -0.077746, -0.153059, -0.022745, -0.207014, 0.474038, -0.503175, -0.069962, -0.064507, -0.141313, 0.089706, -0.337277, 0.071382, 0.093159, -0.182707, -0.122387, -0.17387, 0.116725, 0.119945, 0.115797, 0.064578, 0.068812, 0.089065, 0.091423, 0.095898, 0.100136, 0.096589, 0.078798, 0.119774, 0.122601, 0.088473, 0.091613, 0.054844, 0.096915, 0.077498, 0.062946, 0.082297, 0.082384, 0.084173]"
CCc1cc(=O)[nH]c(NS(=O)(=O)c2ccc(Cl)cc2)n1,"[-0.320524, -0.141301, 0.340258, -0.432255, 0.596078, -0.587062, -0.45352, 0.592042, -0.590566, 1.197752, -0.54345, -0.542995, -0.139964, -0.049988, -0.148347, 0.180162, -0.11052, -0.14739, -0.049814, -0.539015, 0.106226, 0.104397, 0.103754, 0.101743, 0.101336, 0.148237, 0.335617, 0.341799, 0.13398, 0.139913, 0.138969, 0.134448]"
COC(=O)C1(O)c2cccc(Cl)c2C(=O)N1C,"[-0.128127, -0.215742, 0.501374, -0.503006, 0.263047, -0.543509, 0.001315, -0.125608, -0.046621, -0.156765, 0.16445, -0.097615, -0.136955, 0.50341, -0.519912, -0.21441, -0.191226, 0.120202, 0.11211, 0.112917, 0.393846, 0.123238, 0.115723, 0.129811, 0.104212, 0.10842, 0.12542]"
CC(C)(C)NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1,"[-0.408884, 0.398765, -0.416591, -0.418705, -0.47257, 0.586889, -0.604865, -0.313291, 0.144336, -0.06587, -0.274031, 0.685359, -0.587592, -0.36107, 0.453447, -0.438713, -0.436253, -0.421604, -0.072757, 0.119701, 0.118023, 0.123508, 0.119154, 0.108893, 0.120149, 0.120251, 0.114099, 0.119771, 0.300055, 0.127457, 0.110431, 0.102991, 0.129393, 0.126473, 0.12371, 0.123505, 0.127728, 0.12189, 0.120597, 0.121107, 0.119974, 0.105436, 0.099705]"
Br/C=C/c1c(=O)[nH]c(=O)n([C@@H]2O[C@@](CO)(C)[C@@H](O)C2)c1,"[-0.129632, -0.093072, -0.106925, -0.142829, 0.556602, -0.520037, -0.479026, 0.636847, -0.572306, -0.193488, 0.31821, -0.333163, 0.248774, 0.013571, -0.531467, -0.412101, 0.186943, -0.547174, -0.301803, 0.048639, 0.145858, 0.121523, 0.346825, 0.052976, 0.066632, 0.076022, 0.378739, 0.11892, 0.133183, 0.122299, 0.046423, 0.378087, 0.119538, 0.124455, 0.121955]"
COc1cc(OC)c(N(C)CC(=O)O)c(OC)c1,"[-0.128555, -0.210398, 0.308927, -0.411979, 0.237861, -0.189408, -0.124656, -0.100682, -0.107012, -0.229526, -0.189174, 0.685356, -0.565387, -0.551359, 0.227088, -0.181523, -0.130344, -0.410307, 0.098119, 0.097439, 0.107146, 0.13504, 0.090856, 0.093149, 0.086048, 0.100345, 0.100813, 0.084947, 0.095993, 0.113421, 0.417632, 0.100084, 0.101029, 0.10819, 0.140826]"
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CNC(=O)C31C,"[-0.125872, -0.228436, 0.238224, -0.244288, -0.168399, 0.146692, -0.329614, 0.090556, -0.089545, -0.014825, -0.269614, -0.153053, -0.004228, -0.205089, 0.490442, -0.569674, -0.101444, -0.379391, 0.498226, -0.552724, 0.12499, -0.401289, 0.09156, 0.091045, 0.104778, 0.112536, 0.121312, 0.313275, 0.127988, 0.10655, 0.082872, 0.085894, 0.072559, 0.096355, 0.125492, 0.320808, 0.137361, 0.134989, 0.12298]"
SC[C@H](C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)CCCC,"[-0.266802, -0.107933, -0.096673, 0.536173, -0.553411, -0.416622, -0.005111, 0.44446, -0.562922, -0.079692, -0.226403, -0.215962, 0.235534, -0.393515, -0.380976, -0.389461, -0.149462, -0.12614, -0.07354, -0.327406, 0.153077, 0.088576, 0.109983, 0.087493, 0.291994, 0.077825, 0.097327, 0.120506, 0.113588, 0.100894, 0.103104, 0.120018, 0.118067, 0.111748, 0.107133, 0.111852, 0.110645, 0.10088, 0.103935, 0.113656, 0.113524, 0.070528, 0.078454, 0.066887, 0.065976, 0.067287, 0.063481, 0.095705, 0.097117, 0.094604]"
Clc1ccc(/C=C2\N=C3N(C2=O)C(=O)CN3C(=O)C)cc1,"[-0.133201, 0.167929, -0.163677, -0.106193, 0.091132, -0.131299, 0.051959, -0.439359, 0.431256, -0.298192, 0.499744, -0.460318, 0.568251, -0.468879, -0.170262, -0.191892, 0.61259, -0.501408, -0.489091, -0.08747, -0.159578, 0.130228, 0.120181, 0.120295, 0.137988, 0.138782, 0.159677, 0.158934, 0.163541, 0.117406, 0.130925]"
COc1c(C)cc(Cl)c(C)c1CN1CCNCC1,"[-0.133632, -0.24258, 0.133438, 0.071528, -0.360432, -0.223165, 0.079574, -0.14658, 0.055284, -0.372956, -0.055779, -0.057196, -0.188378, -0.052734, -0.002351, -0.456696, -0.002812, -0.050515, 0.092652, 0.108563, 0.091867, 0.119398, 0.124863, 0.121445, 0.132131, 0.120812, 0.122676, 0.12288, 0.07834, 0.058361, 0.07718, 0.043873, 0.067201, 0.041563, 0.25342, 0.067698, 0.042439, 0.074711, 0.043909]"
COC(=O)C1CC(C(=O)O)C(c2cccc(F)c2F)N1C,"[-0.126034, -0.235156, 0.563027, -0.539888, -0.000696, -0.185653, -0.147091, 0.678763, -0.548176, -0.552388, 0.083775, -0.044466, -0.141319, -0.08256, -0.208855, 0.182591, -0.136217, 0.118286, -0.109084, -0.186543, -0.225308, 0.110739, 0.102665, 0.102181, 0.063927, 0.097639, 0.095989, 0.117259, 0.42037, 0.060064, 0.115193, 0.114871, 0.146869, 0.079456, 0.108442, 0.107329]"
CC(NC1CCCCC1)C(O)C12CC3CC(CC(C3)C1)C2,"[-0.371802, 0.146651, -0.491579, 0.160274, -0.176557, -0.116197, -0.125713, -0.11673, -0.174502, 0.136216, -0.550749, 0.085777, -0.207669, 0.047175, -0.192401, 0.048393, -0.192521, 0.046446, -0.191082, -0.208084, -0.21396, 0.099306, 0.115005, 0.105116, 0.047033, 0.238347, 0.014508, 0.062454, 0.076129, 0.063924, 0.066955, 0.062987, 0.062532, 0.061687, 0.060184, 0.076282, 0.073983, 0.015544, 0.365709, 0.069014, 0.076267, 0.044972, 0.069646, 0.068685, 0.043287, 0.070268, 0.07038, 0.043957, 0.070601, 0.068506, 0.076033, 0.076431, 0.074351, 0.068532]"
N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCOCC1,"[-0.381198, 0.279333, 0.117159, -0.400346, 0.385515, -0.015911, -0.099259, -0.089608, -0.072653, -0.092427, -0.091158, -0.158685, -0.009166, 1.092171, -0.53018, -0.530098, -0.288688, -0.060419, 0.044595, -0.293398, 0.042883, -0.059988, 0.104957, 0.112032, 0.112206, 0.116888, 0.117659, 0.102311, 0.08051, 0.084266, 0.055976, 0.084912, 0.05671, 0.103095, 0.080005]"
O=C1Nc2ccccc2N(C2CC2)c2ccccc21,"[-0.577988, 0.551578, -0.410221, 0.148616, -0.1858, -0.103033, -0.103701, -0.17018, 0.09836, -0.209374, 0.090225, -0.247007, -0.245909, 0.176478, -0.189479, -0.062913, -0.124451, -0.078323, -0.132465, 0.325645, 0.122488, 0.107685, 0.106639, 0.114708, 0.060567, 0.125583, 0.118126, 0.124405, 0.117136, 0.118174, 0.108207, 0.109958, 0.116267]"
N#Cc1c(N)nc(-c2ccc(C(F)(F)F)cc2)c(C#N)c1C#N,"[-0.396688, 0.279902, -0.125183, 0.456954, -0.615553, -0.417792, 0.251808, 0.028678, -0.105246, -0.071035, -0.11652, 0.760281, -0.24605, -0.251655, -0.25546, -0.081788, -0.099774, -0.091476, 0.267265, -0.402617, 0.085948, 0.268876, -0.353004, 0.362524, 0.364804, 0.126764, 0.12451, 0.126919, 0.124607]"
S1c2c(cccc2)C(=O)N2C(C1OC(=O)C)CCC2,"[-0.152411, 0.057172, -0.079167, -0.0907, -0.096566, -0.075739, -0.127601, 0.495274, -0.514895, -0.240371, 0.069493, 0.12782, -0.295211, 0.686432, -0.527501, -0.497161, -0.166053, -0.133542, -0.007567, 0.118309, 0.111976, 0.111787, 0.114732, 0.060212, 0.081109, 0.166637, 0.163506, 0.155312, 0.089055, 0.093053, 0.082507, 0.079893, 0.072582, 0.067624]"
O=C1N(C)C2=N[C@H]3[C@@H](N2c2n(Cc4ccccc4)ncc21)CCC3,"[-0.531082, 0.508868, -0.151269, -0.201071, 0.413139, -0.54753, 0.139499, 0.095503, -0.203603, 0.222427, 0.080579, -0.079713, 0.075289, -0.142747, -0.082629, -0.105302, -0.086147, -0.149548, -0.325702, 0.025023, -0.282922, -0.184067, -0.112841, -0.171908, 0.111629, 0.125525, 0.109773, 0.053846, 0.05546, 0.117545, 0.096653, 0.106508, 0.106291, 0.104428, 0.103931, 0.107504, 0.132668, 0.078001, 0.079387, 0.070391, 0.07487, 0.08812, 0.07523]"
CC(C)c1c(OC(=O)C(C)(C)C)cn2ncnc(Cl)c12,"[-0.363484, 0.119995, -0.359495, -0.102586, 0.178605, -0.24261, 0.572717, -0.475475, 0.14308, -0.377736, -0.380949, -0.378472, -0.206076, 0.225479, -0.298018, 0.203427, -0.417087, 0.282193, -0.063554, -0.05983, 0.108618, 0.103814, 0.105634, 0.044829, 0.10282, 0.104942, 0.109426, 0.109895, 0.121653, 0.11776, 0.113564, 0.116802, 0.114888, 0.114247, 0.119473, 0.125276, 0.161015, 0.105222]"
Cc1nccn1Cc1cccc(CNC(=O)C(C)(CO)CO)c1,"[-0.413275, 0.333291, -0.477596, -0.054118, -0.15863, -0.030803, -0.068067, 0.080541, -0.149364, -0.082187, -0.159651, 0.088958, -0.010884, -0.423506, 0.513029, -0.545605, -0.023734, -0.377431, 0.072328, -0.540122, 0.073918, -0.537672, -0.196694, 0.127056, 0.133902, 0.14687, 0.112934, 0.131229, 0.105169, 0.092621, 0.103585, 0.103277, 0.106815, 0.080872, 0.088002, 0.28159, 0.11552, 0.107238, 0.119587, 0.050911, 0.074004, 0.37344, 0.068797, 0.068609, 0.38533, 0.109916]"
Cc1cc(F)cc2c(=O)c(C(=O)NC3CC(C)OC(C)C3)c[nH]c12,"[-0.380068, 0.104844, -0.264489, 0.297523, -0.159171, -0.233904, -0.073973, 0.396528, -0.507123, -0.274492, 0.543554, -0.604594, -0.431406, 0.182023, -0.267482, 0.246209, -0.394963, -0.337325, 0.247691, -0.399961, -0.270203, 0.118914, -0.264515, 0.123761, 0.126499, 0.126365, 0.137682, 0.148244, 0.14652, 0.289923, 0.057152, 0.096996, 0.098378, 0.023306, 0.112414, 0.11438, 0.116127, 0.022969, 0.117643, 0.115933, 0.113632, 0.098855, 0.098686, 0.122197, 0.318722]"
O=C(O)C(=O)/C=C(\O)c1ccc(Cc2ccc(F)cc2)s1,"[-0.535942, 0.59145, -0.534174, 0.366705, -0.444467, -0.41106, 0.394753, -0.430888, -0.11839, -0.106346, -0.187048, 0.069498, -0.201591, 0.085637, -0.11552, -0.226874, 0.297184, -0.169079, -0.228068, -0.121535, 0.042563, 0.431324, 0.145135, 0.399443, 0.13508, 0.138561, 0.117254, 0.108731, 0.110495, 0.142726, 0.14328, 0.111162]"
O=C(C(c1ccccc1)n1cccc1)N1CCn2c1nc1ccccc21,"[-0.472016, 0.486431, -0.053014, 0.050334, -0.144066, -0.088781, -0.09458, -0.080305, -0.133584, 0.035964, -0.087933, -0.210901, -0.208631, -0.122306, -0.219717, -0.026281, -0.013638, -0.129787, 0.405974, -0.505082, 0.150804, -0.159803, -0.122385, -0.106893, -0.191116, 0.092884, 0.097917, 0.111313, 0.108763, 0.1073, 0.107076, 0.113871, 0.118391, 0.127289, 0.124404, 0.118234, 0.084509, 0.093287, 0.091845, 0.092496, 0.124608, 0.10429, 0.103974, 0.118865]"
CC1=C(C(C)(O)C(C)(O)C2=C(C)C(C)(C)OC2=O)C(=O)OC1(C)C,"[-0.357771, 0.10271, -0.22498, 0.307396, -0.401788, -0.568269, 0.300588, -0.400525, -0.570942, -0.224297, 0.105502, -0.359508, 0.335581, -0.414993, -0.415219, -0.326904, 0.573849, -0.519598, 0.574915, -0.520099, -0.327031, 0.34055, -0.417239, -0.417278, 0.125221, 0.130687, 0.138629, 0.110276, 0.125156, 0.129277, 0.362694, 0.112179, 0.123721, 0.129084, 0.367198, 0.125917, 0.1293, 0.140472, 0.131181, 0.127191, 0.134198, 0.125789, 0.132225, 0.136338, 0.134778, 0.127181, 0.131307, 0.133053, 0.135793, 0.126507]"
Cc1cc(C)c2c(c1)OCC(O)C2N1CCc2ccccc2C1,"[-0.371663, 0.18602, -0.263896, 0.149401, -0.372434, -0.147706, 0.231199, -0.298237, -0.26036, -0.007579, 0.176864, -0.575599, 0.051024, -0.230032, -0.027993, -0.182485, 0.064679, -0.156158, -0.110325, -0.11213, -0.152142, 0.039586, -0.063785, 0.11625, 0.117121, 0.117009, 0.108969, 0.11565, 0.120715, 0.114391, 0.1321, 0.078914, 0.068433, 0.039981, 0.379566, 0.072401, 0.074778, 0.051753, 0.088735, 0.08618, 0.103501, 0.099108, 0.102189, 0.110363, 0.079391, 0.056253]"
COC(=O)C(NC(=O)OCc1ccccc1)c1ccc(C)o1,"[-0.125024, -0.242427, 0.565764, -0.518308, -0.018288, -0.471123, 0.719044, -0.60196, -0.320217, 0.038248, 0.068735, -0.150399, -0.092633, -0.102783, -0.095472, -0.136792, 0.155046, -0.230398, -0.282367, 0.281626, -0.407575, -0.196778, 0.106833, 0.114107, 0.107905, 0.123612, 0.317884, 0.078544, 0.080154, 0.109463, 0.102096, 0.103467, 0.104626, 0.109206, 0.149088, 0.151825, 0.138097, 0.132043, 0.135132]"
CCOC(=O)c1ncn2c(N)c(C(=O)C(C)(C)C)nnc12,"[-0.365589, 0.123699, -0.276976, 0.568458, -0.543489, -0.056223, -0.334295, 0.108912, -0.102342, 0.40807, -0.588936, -0.135452, 0.384223, -0.46326, 0.180529, -0.380846, -0.380264, -0.377957, -0.065626, -0.231903, 0.214283, 0.1145, 0.116079, 0.11552, 0.066949, 0.067756, 0.130402, 0.355517, 0.355165, 0.111877, 0.108964, 0.107538, 0.117611, 0.110183, 0.104431, 0.104821, 0.117351, 0.11032]"
CC1CN(C(=O)c2c(Br)cnn2C)CC(C)O1,"[-0.393026, 0.213206, -0.116389, -0.135803, 0.455527, -0.543973, -0.06601, -0.043417, -0.054223, -0.064463, -0.303263, 0.213565, -0.253716, -0.104078, 0.220606, -0.39677, -0.328277, 0.120954, 0.12, 0.12335, 0.018453, 0.092268, 0.091732, 0.14069, 0.132156, 0.120984, 0.141518, 0.107797, 0.090334, 0.037032, 0.119581, 0.121799, 0.121853]"
S1SC2(C)N(CC)C(=O)C13N(c1c(cccc1)C3(C)C)C2=O,"[-0.091456, -0.12085, 0.160634, -0.392059, -0.212213, 0.044577, -0.359422, 0.435182, -0.4832, 0.055945, -0.206837, 0.163466, -0.028626, -0.116668, -0.118106, -0.087735, -0.175476, 0.18068, -0.387076, -0.378868, 0.441096, -0.47609, 0.149495, 0.140461, 0.151582, 0.087685, 0.079132, 0.117556, 0.120771, 0.103077, 0.11151, 0.106273, 0.109778, 0.129341, 0.129135, 0.124063, 0.119266, 0.129625, 0.118076, 0.126273]"
O=C(OC)[C@]1(C)[C@@H]2[C@H]([C@H]3[C@@H](O[C@](C=C)(CO)CC3)CC2)CCC1,"[-0.53165, 0.560322, -0.244149, -0.131355, 0.029749, -0.377034, -0.042203, -0.023107, -0.069133, 0.173161, -0.361049, 0.242532, -0.110562, -0.315736, 0.040974, -0.530386, -0.207524, -0.149533, -0.182358, -0.156931, -0.15703, -0.114479, -0.1664, 0.102263, 0.109497, 0.10186, 0.113607, 0.110701, 0.112096, 0.060206, 0.055703, 0.068205, 0.030901, 0.110734, 0.134643, 0.133401, 0.083047, 0.052238, 0.349298, 0.089751, 0.085709, 0.077755, 0.069573, 0.081807, 0.089116, 0.074757, 0.0786, 0.070232, 0.075277, 0.071483, 0.072646, 0.07755, 0.081226]"
Cc1cc(Br)c2nc(C(C)(C)N)oc2c1,"[-0.376347, 0.188835, -0.22334, 0.062962, -0.103173, 0.066019, -0.432875, 0.358495, 0.315176, -0.422207, -0.40034, -0.729476, -0.203178, 0.19562, -0.264577, 0.124428, 0.123915, 0.121794, 0.12998, 0.121422, 0.123376, 0.121216, 0.125891, 0.117576, 0.120572, 0.29481, 0.299128, 0.144295]"
COc1ccccc1-c1ccc(C(C)CCN)s1,"[-0.134622, -0.195162, 0.222525, -0.241136, -0.074062, -0.13676, -0.117995, -0.039633, 0.006172, -0.162145, -0.184771, 0.011419, 0.056634, -0.35815, -0.18406, 0.07873, -0.697724, -0.010242, 0.109732, 0.096609, 0.09585, 0.118304, 0.105608, 0.104705, 0.10464, 0.125666, 0.124097, 0.062021, 0.103725, 0.110919, 0.107635, 0.081331, 0.069123, 0.054335, 0.027723, 0.279487, 0.279471]"
Cc1noc(CN(C)c2ccc(Br)cc2Cl)n1,"[-0.407918, 0.407937, -0.31556, -0.096924, 0.379854, -0.127352, -0.125217, -0.224554, 0.110113, -0.150048, -0.133612, 0.113121, -0.130067, -0.196804, 0.076865, -0.065269, -0.523774, 0.149692, 0.146129, 0.149094, 0.122624, 0.126497, 0.115369, 0.11562, 0.090863, 0.123432, 0.12738, 0.142511]"
COc1c(Br)cc2cc(O)c(=O)oc2c1Br,"[-0.121774, -0.232999, 0.180179, 0.008613, -0.083136, -0.156021, 0.030365, -0.223892, 0.16406, -0.44754, 0.526006, -0.483228, -0.231886, 0.194286, -0.08487, -0.034559, 0.115308, 0.090083, 0.089658, 0.135417, 0.153285, 0.412644]"
O=c1oc2c(c(O)cc(O)c2)c(C)c1N1CCN(C(=O)C=C)CC1,"[-0.511845, 0.520078, -0.248611, 0.307848, -0.231208, 0.350051, -0.45798, -0.422333, 0.396733, -0.484798, -0.420847, 0.175698, -0.359888, -0.104504, -0.176784, -0.053832, -0.033432, -0.18159, 0.517593, -0.571508, -0.159833, -0.277278, -0.048302, -0.043744, 0.400899, 0.158948, 0.409059, 0.160685, 0.131586, 0.132904, 0.10678, 0.066324, 0.081346, 0.068192, 0.074477, 0.12766, 0.137005, 0.142631, 0.095624, 0.079345, 0.061673, 0.085178]"
O=C(NC1(C(=O)NO)CCC1)c1ccc(C#Cc2ccccc2)cc1,"[-0.567837, 0.547685, -0.451864, 0.177036, 0.451541, -0.508038, -0.237916, -0.392331, -0.214452, -0.128141, -0.215897, -0.019378, -0.108759, -0.120914, 0.136311, -0.135991, -0.124302, 0.130442, -0.127151, -0.090837, -0.093525, -0.094768, -0.128147, -0.124099, -0.108317, 0.302884, 0.294004, 0.380571, 0.098847, 0.090573, 0.079739, 0.07974, 0.093703, 0.09994, 0.122232, 0.118369, 0.112992, 0.105186, 0.105974, 0.109445, 0.112309, 0.121539, 0.121601]"
Clc1cc(/C=C2\N=C(SC)N(N(C)C)C2=O)ccc1,"[-0.14374, 0.160268, -0.204133, 0.128672, -0.138042, 0.075081, -0.448625, 0.248788, 0.010974, -0.341098, -0.132978, 0.005886, -0.26054, -0.258044, 0.437704, -0.486533, -0.132513, -0.071084, -0.160715, 0.132404, 0.123647, 0.160719, 0.145279, 0.148316, 0.117329, 0.085687, 0.12226, 0.086484, 0.121333, 0.115681, 0.112741, 0.111821, 0.12697]"
NC(=O)c1ccc(-c2nnn(CCS(=O)c3ccccc3)n2)cc1,"[-0.70524, 0.600355, -0.587632, -0.029655, -0.117483, -0.098162, 0.024517, 0.255021, -0.283148, -0.12659, 0.252259, -0.040332, -0.273504, 0.537479, -0.596839, -0.037798, -0.10269, -0.086656, -0.090549, -0.08399, -0.119713, -0.342183, -0.102787, -0.106224, 0.360751, 0.34551, 0.11774, 0.115977, 0.122003, 0.121472, 0.14687, 0.122628, 0.120204, 0.112835, 0.109876, 0.111727, 0.112692, 0.117174, 0.124085]"
O=C(O)CSc1nc2ccccc2nc1-c1ccccc1,"[-0.538047, 0.690116, -0.535135, -0.320932, -0.00556, 0.132115, -0.344653, 0.17613, -0.165102, -0.069086, -0.084212, -0.150986, 0.157854, -0.32277, 0.167014, 0.022015, -0.125222, -0.089351, -0.093565, -0.084383, -0.127862, 0.363051, 0.167429, 0.15319, 0.123686, 0.113499, 0.111554, 0.127372, 0.113265, 0.109192, 0.107413, 0.10892, 0.113048]"
S(=O)(=O)(c1nc(C)ccn1)C(F)(F)c1oc2c(n1)cccc2,"[0.903124, -0.495219, -0.483874, 0.238948, -0.385838, 0.383293, -0.4186, -0.229736, 0.160458, -0.351406, 0.315075, -0.16772, -0.170371, 0.257153, -0.182909, 0.190733, 0.129129, -0.375363, -0.135278, -0.104866, -0.077756, -0.188326, 0.144139, 0.142103, 0.143765, 0.148799, 0.109811, 0.132342, 0.110167, 0.114337, 0.143885]"
CC1(C)CNCC1c1ccccc1Br,"[-0.384113, 0.193679, -0.388128, -0.054335, -0.436841, -0.014004, -0.0767, 0.051258, -0.13422, -0.095595, -0.087364, -0.145253, 0.058833, -0.094204, 0.105862, 0.092171, 0.11303, 0.106856, 0.106658, 0.106911, 0.047784, 0.076074, 0.234144, 0.0439, 0.06951, 0.065219, 0.10548, 0.104321, 0.111348, 0.117719]"
CC(C)Cn1c(C(C)N)nc2c(=O)n(C)c(=O)n(C)c12,"[-0.36759, 0.09863, -0.367884, -0.06643, -0.093676, 0.211312, 0.182993, -0.375616, -0.697618, -0.406045, -0.108527, 0.479921, -0.520158, -0.19533, -0.201109, 0.570307, -0.569336, -0.14936, -0.208585, 0.188846, 0.116105, 0.111067, 0.105766, 0.052219, 0.112839, 0.115187, 0.103577, 0.093596, 0.080772, 0.049582, 0.121886, 0.11528, 0.118957, 0.292236, 0.288347, 0.122495, 0.112438, 0.117997, 0.116964, 0.138364, 0.109582]"
CNc1nnc(-c2oc3ccccc3c2COC)s1,"[-0.174412, -0.281701, 0.285208, -0.348914, -0.177433, 0.059805, 0.115409, -0.203556, 0.212376, -0.204856, -0.090609, -0.12979, -0.117215, -0.033222, -0.06431, 0.056293, -0.225191, -0.140891, -0.019998, 0.103907, 0.122256, 0.103175, 0.315452, 0.134462, 0.103561, 0.105852, 0.110846, 0.058049, 0.059541, 0.10092, 0.082336, 0.082652]"
Cn1ccnc1-c1nc(Cc2ccc(F)cc2F)no1,"[-0.233479, 0.078581, -0.103259, -0.028982, -0.378386, 0.131081, 0.329863, -0.465989, 0.355217, -0.213318, -0.031102, -0.084539, -0.253768, 0.329789, -0.160176, -0.362478, 0.278601, -0.144042, -0.295326, -0.085129, 0.128838, 0.124436, 0.124357, 0.136508, 0.125985, 0.129843, 0.12644, 0.118046, 0.145534, 0.176854]"
c1cncc(Cn2c3c(c4ccccc24)CNCCC3)c1,"[-0.13503, 0.081049, -0.340725, 0.033409, 0.035919, -0.06259, -0.09308, 0.104686, -0.124162, -0.033276, -0.135253, -0.133205, -0.111803, -0.193334, 0.107522, 0.022719, -0.439294, 0.020324, -0.134556, -0.169555, -0.087407, 0.118296, 0.084839, 0.092025, 0.097648, 0.095738, 0.100737, 0.098944, 0.100103, 0.111343, 0.076463, 0.034605, 0.243847, 0.063493, 0.035531, 0.075934, 0.0717, 0.089419, 0.087126, 0.10985]"
N#Cc1cccc(N=c2oc3ccccc3cc2C(N)=O)c1,"[-0.450622, 0.278948, 0.056711, -0.132073, -0.075846, -0.155121, 0.253436, -0.470751, 0.427336, -0.21221, 0.251991, -0.207506, -0.043882, -0.119257, -0.102085, -0.025947, -0.030125, -0.182849, 0.61152, -0.687724, -0.596095, -0.195809, 0.124108, 0.116735, 0.127683, 0.139804, 0.115062, 0.112258, 0.123203, 0.139423, 0.359618, 0.315771, 0.134295]"
CCc1ncsc1-c1nnc(NCC(C)C)s1,"[-0.313708, -0.128961, 0.214735, -0.351365, 0.024798, 0.054101, -0.133818, 0.128676, -0.191909, -0.329465, 0.293619, -0.360056, -0.015874, 0.097059, -0.367343, -0.363606, -0.040968, 0.106545, 0.098176, 0.105614, 0.097055, 0.088023, 0.142289, 0.304199, 0.081373, 0.074312, 0.051674, 0.10238, 0.110628, 0.103167, 0.108551, 0.102067, 0.108031]"
S1c2c(cc(OC)cc2)C(=O)N2C(C1=O)CSC2,"[-0.110633, 0.009157, -0.048963, -0.208827, 0.271182, -0.201912, -0.134702, -0.220692, -0.084669, 0.474846, -0.52468, -0.188385, 0.052699, 0.372515, -0.389147, -0.171124, -0.119487, -0.033758, 0.145321, 0.114065, 0.100295, 0.09895, 0.129562, 0.119018, 0.100291, 0.114903, 0.121099, 0.095699, 0.117377]"
s1c(/C=C2\N=C(SCC=C)N(CC=C)C2=O)ccc1,"[0.093348, 0.032722, -0.131521, 0.060683, -0.453524, 0.272881, -0.039466, -0.133246, -0.027656, -0.314738, -0.19505, -0.006364, -0.058018, -0.333524, 0.455917, -0.505338, -0.154831, -0.121292, -0.182147, 0.133897, 0.114632, 0.117951, 0.103858, 0.138807, 0.142456, 0.105417, 0.089924, 0.10474, 0.138681, 0.141164, 0.134069, 0.123936, 0.151632]"
Brc1nc(Cl)c(Cl)n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O,"[-0.029782, 0.2568, -0.432584, 0.136003, -0.068108, 0.077515, -0.040325, -0.134237, 0.243723, -0.308859, 0.113129, 0.058595, -0.550911, 0.161274, -0.535849, 0.109369, -0.5526, 0.064757, 0.064441, 0.072723, 0.05156, 0.357616, 0.06731, 0.390387, 0.058936, 0.369119]"
NCCNCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O,"[-0.69532, 0.051645, -0.014483, -0.410141, -0.016584, -0.002924, -0.267315, 0.118595, -0.308456, 0.221412, -0.307334, 0.02532, -0.134359, -0.132645, -0.102977, -0.194825, 0.168468, -0.344077, 0.553234, -0.508159, -0.50669, 0.52482, -0.508204, 0.276831, 0.258936, 0.031571, 0.044452, 0.047802, 0.070427, 0.244751, 0.050585, 0.071343, 0.070406, 0.083882, 0.306397, 0.142812, 0.10814, 0.099793, 0.098694, 0.117288, 0.316286, 0.350601]"
OCc1cnc(N2CCCC3CCCCC23)s1,"[-0.565016, 0.111511, -0.106236, -8.2e-05, -0.442314, 0.272007, -0.151175, -0.018303, -0.141667, -0.1536, -0.014019, -0.156709, -0.126384, -0.11693, -0.181529, 0.107637, -0.077691, 0.372078, 0.053006, 0.074207, 0.11452, 0.066387, 0.080956, 0.085931, 0.076723, 0.074777, 0.07308, 0.055061, 0.074342, 0.071945, 0.06545, 0.069256, 0.068759, 0.070162, 0.07911, 0.081411, 0.05334]"
CN1CCNCCC1c1ncccc1Br,"[-0.230281, -0.175501, -0.038681, 0.00854, -0.462166, 0.018692, -0.194716, 0.057853, 0.167302, -0.360711, 0.094295, -0.140298, -0.081978, 0.028969, -0.115321, 0.099656, 0.081195, 0.094213, 0.056269, 0.076685, 0.042773, 0.054641, 0.248019, 0.047896, 0.068257, 0.083664, 0.091264, 0.042545, 0.090167, 0.123004, 0.123751]"
CS(=O)(=O)c1ccsc1NC(=O)CCc1cc(Cl)cs1,"[-0.531543, 1.164134, -0.582002, -0.598748, -0.268194, -0.100726, -0.194976, 0.078715, 0.195249, -0.405182, 0.595287, -0.52426, -0.27081, -0.132916, 0.060036, -0.251923, 0.143085, -0.114745, -0.276894, 0.073703, 0.188573, 0.181508, 0.181127, 0.138387, 0.164566, 0.319796, 0.119701, 0.115493, 0.109093, 0.103047, 0.149016, 0.172404]"
CC(=CC(=O)N(C)C1(C#N)CCC1)c1ccccc1F,"[-0.379843, 0.184043, -0.318729, 0.543424, -0.534492, -0.200911, -0.215684, 0.214491, 0.246921, -0.445088, -0.196743, -0.123738, -0.20195, -0.071044, -0.110642, -0.123012, -0.07022, -0.227983, 0.257574, -0.158213, 0.129648, 0.126677, 0.129242, 0.139994, 0.118571, 0.10607, 0.110455, 0.113083, 0.109142, 0.08259, 0.083523, 0.10842, 0.105485, 0.109793, 0.10934, 0.108254, 0.141555]"
COCC(C)(C)N=CN1Cc2cc3ccccc3nc2C1,"[-0.135317, -0.237521, -0.008391, 0.318776, -0.406346, -0.402111, -0.469167, 0.196663, -0.141044, -0.051726, 0.006748, -0.13351, 0.028135, -0.140209, -0.101091, -0.0802, -0.171338, 0.197128, -0.4131, 0.227041, -0.107893, 0.077162, 0.075895, 0.096785, 0.052018, 0.051294, 0.109866, 0.114181, 0.109911, 0.109682, 0.113869, 0.112246, 0.071406, 0.083653, 0.084199, 0.122687, 0.11092, 0.108208, 0.105459, 0.121919, 0.092798, 0.100311]"
Cc1nn(C)c(C)c1OCC(=O)Nc1c(F)cc(Cl)cc1Cl,"[-0.361725, 0.138565, -0.409305, 0.159427, -0.236346, 0.050287, -0.365072, -0.01014, -0.198056, -0.085325, 0.527119, -0.540442, -0.421177, 0.052378, 0.253015, -0.12806, -0.295517, 0.198031, -0.10823, -0.239047, 0.117664, -0.067924, 0.120368, 0.129536, 0.123221, 0.111618, 0.11355, 0.134681, 0.126256, 0.125407, 0.129482, 0.114281, 0.115085, 0.308869, 0.167163, 0.150364]"
CC(C)N(Cc1cccs1)C(CN)C(F)(F)F,"[-0.400017, 0.211924, -0.382576, -0.22459, -0.052692, 0.022472, -0.166123, -0.118787, -0.199221, 0.01658, -0.110934, 0.026345, -0.67901, 0.728172, -0.25446, -0.241281, -0.255192, 0.110104, 0.112173, 0.118763, 0.045014, 0.113584, 0.112348, 0.109659, 0.070629, 0.085085, 0.117948, 0.121377, 0.146758, 0.099991, 0.083129, 0.058289, 0.289947, 0.284593]"
CCOC(=O)C(Cc1nccn1C(C)(C)C)NC,"[-0.366037, 0.121727, -0.28886, 0.567037, -0.536897, 0.029832, -0.258589, 0.292958, -0.444565, -0.058754, -0.139466, -0.093523, 0.356879, -0.413117, -0.410802, -0.415038, -0.393087, -0.177101, 0.114373, 0.116954, 0.115443, 0.068078, 0.067106, 0.051863, 0.127158, 0.101567, 0.115278, 0.127763, 0.124385, 0.12723, 0.118433, 0.130439, 0.123723, 0.122397, 0.124534, 0.123123, 0.126392, 0.238112, 0.092281, 0.097681, 0.073091]"
CC(C)S(=O)(=O)c1cnc(C(F)(F)F)nc1N,"[-0.359798, -0.03595, -0.345047, 1.06508, -0.57809, -0.580183, -0.32017, 0.181884, -0.392227, 0.233509, 0.71557, -0.236373, -0.234349, -0.235519, -0.430153, 0.501188, -0.619, 0.121687, 0.13403, 0.112594, 0.10481, 0.120195, 0.132389, 0.120736, 0.111632, 0.356797, 0.354758]"
COc1ccc(C(C)Sc2ccc3nnnn3n2)cc1,"[-0.133439, -0.212927, 0.264219, -0.210013, -0.119123, 0.028404, 0.057784, -0.363965, -0.098048, 0.185959, -0.125559, -0.096005, 0.220283, -0.318641, -0.058641, -0.178089, 0.221356, -0.250908, -0.102701, -0.241269, 0.096146, 0.111039, 0.097104, 0.130797, 0.111196, 0.08757, 0.113861, 0.116084, 0.125188, 0.148465, 0.162895, 0.108435, 0.122541]"
O=NN(C(=O)Nc1ccc(C2C(=O)N(C)C(=O)C2)cc1)C,"[-0.324464, 0.09691, -0.023246, 0.613634, -0.570022, -0.435362, 0.241151, -0.180946, -0.134763, 0.071535, -0.127091, 0.504848, -0.530948, -0.164729, -0.205714, 0.548219, -0.546155, -0.297808, -0.133065, -0.182849, -0.264059, 0.335451, 0.134287, 0.121147, 0.122618, 0.126264, 0.120878, 0.124767, 0.140187, 0.15047, 0.114459, 0.132872, 0.144724, 0.135629, 0.141171]"
C=CS(=O)(=O)c1ccc(S(=O)(=O)CCC)cc1,"[-0.177483, -0.247267, 1.074568, -0.575835, -0.575537, -0.082619, -0.075755, -0.07303, -0.080852, 1.07761, -0.593186, -0.582211, -0.311952, -0.052929, -0.325193, -0.073481, -0.075274, 0.152717, 0.15649, 0.159873, 0.132137, 0.132642, 0.149809, 0.13627, 0.080286, 0.066337, 0.104621, 0.106367, 0.108816, 0.131529, 0.132532]"
Fc1c(C2=NN(C(=O)NC)C(c3ccccc3)C2)cc(F)cc1,"[-0.15009, 0.240927, -0.051882, 0.193831, -0.251327, -0.107934, 0.600981, -0.608568, -0.394076, -0.157675, 0.080681, 0.049999, -0.144349, -0.093902, -0.107835, -0.092651, -0.141944, -0.248748, -0.238231, 0.287871, -0.16385, -0.197087, -0.191524, 0.319964, 0.098095, 0.107685, 0.08094, 0.079293, 0.110413, 0.103572, 0.103615, 0.102046, 0.103396, 0.120733, 0.116164, 0.147075, 0.147087, 0.147305]"
O=C(NC(Cc1ccccc1)C(O)c1nccs1)c1cscn1,"[-0.563444, 0.509682, -0.40823, 0.125084, -0.227602, 0.105552, -0.144135, -0.087816, -0.11805, -0.093145, -0.158679, 0.14582, -0.537889, 0.118543, -0.366421, 0.037428, -0.219075, 0.082893, 0.070218, -0.203762, 0.114047, 0.013078, -0.320598, 0.290069, 0.076138, 0.105856, 0.096121, 0.102374, 0.09612, 0.100361, 0.09989, 0.111131, 0.068956, 0.383154, 0.111642, 0.163303, 0.176215, 0.145169]"
CC(C)c1cc(C(=O)O)c(Br)c(=O)[nH]1,"[-0.354827, 0.051616, -0.356798, 0.258398, -0.279069, -0.001359, 0.66377, -0.531594, -0.533502, -0.092779, -0.063698, 0.519631, -0.579864, -0.34725, 0.110079, 0.115654, 0.113699, 0.071035, 0.110721, 0.112895, 0.116245, 0.140287, 0.431372, 0.32534]"
CC1C(N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,"[-0.388586, 0.118257, 0.164351, -0.705441, -0.087709, -0.161958, 0.115149, -0.29338, 0.162816, -0.112121, -0.201264, 0.190933, -0.137222, 0.404131, -0.51735, -0.287031, 0.671651, -0.559495, -0.581089, 0.06909, -0.041527, 0.080282, -0.245915, -0.242827, 0.116716, 0.115767, 0.113748, 0.062293, 0.031278, 0.287898, 0.286747, 0.080687, 0.088262, 0.116769, 0.145262, 0.41788, 0.119408, 0.085857, 0.132743, 0.128616, 0.132053, 0.124272]"
O=c1n(C)c(N)nc(CCc2cc(-c3cc(OC)ccc3)ccc2)c1,"[-0.569513, 0.528375, -0.15867, -0.213132, 0.551813, -0.688862, -0.583008, 0.337139, -0.190645, -0.161445, 0.118051, -0.201308, 0.067777, 0.089438, -0.269476, 0.26971, -0.21759, -0.128244, -0.256575, -0.06075, -0.189509, -0.153871, -0.090952, -0.168314, -0.436915, 0.110947, 0.11317, 0.134672, 0.345435, 0.355124, 0.104565, 0.10329, 0.092428, 0.091759, 0.110897, 0.130719, 0.094218, 0.094655, 0.107827, 0.118609, 0.105797, 0.106881, 0.106341, 0.10312, 0.102877, 0.143145]"
CC(O)c1ccccc1NC(=O)C(N)C(C)(C)C,"[-0.388955, 0.265929, -0.553927, -0.086499, -0.124656, -0.123331, -0.08925, -0.195358, 0.207236, -0.421368, 0.509864, -0.514277, 0.019318, -0.668762, 0.238153, -0.383166, -0.402271, -0.383418, 0.127295, 0.115235, 0.120059, 0.02569, 0.372611, 0.101658, 0.104258, 0.105725, 0.127085, 0.270863, 0.06957, 0.28059, 0.287134, 0.108707, 0.101827, 0.106594, 0.119688, 0.106898, 0.106636, 0.108542, 0.114597, 0.113477]"
[O-][N+](=O)c1c2c(cc(/C=C/C(=O)NCC(C)C)c1)OCO2,"[-0.398798, 0.597417, -0.390787, -0.02446, 0.146425, 0.165233, -0.213805, 0.105135, -0.054323, -0.263116, 0.554508, -0.590881, -0.411729, -0.002402, 0.098594, -0.362125, -0.361177, -0.189756, -0.237541, 0.218649, -0.212898, 0.149518, 0.12338, 0.126102, 0.294256, 0.080785, 0.061563, 0.044529, 0.101615, 0.105877, 0.107971, 0.104089, 0.108134, 0.09811, 0.139941, 0.091949, 0.090018]"
CN1CCNC(c2c(-c3ccccc3)cnn2C)C1,"[-0.225798, -0.171546, -0.054698, -0.010367, -0.42339, 0.098047, 0.013141, -0.112206, 0.099223, -0.147398, -0.09465, -0.111372, -0.092991, -0.148401, -0.065025, -0.348932, 0.19141, -0.247201, -0.083112, 0.098234, 0.098879, 0.076992, 0.049933, 0.077258, 0.073787, 0.045094, 0.251827, 0.03934, 0.104233, 0.103896, 0.100776, 0.10314, 0.108732, 0.123242, 0.124085, 0.106168, 0.108292, 0.05733, 0.08403]"
C/C=C1/CN2CCC34c5cccc(OC)c5NC3CC1CC24,"[-0.313038, -0.132353, 0.018182, -0.075788, -0.256045, -0.026332, -0.191519, 0.032961, -0.027783, -0.171686, -0.111201, -0.245725, 0.161491, -0.206174, -0.128597, 0.066668, -0.424812, 0.128509, -0.209076, 0.024247, -0.216649, 0.093412, 0.108046, 0.108477, 0.105072, 0.083761, 0.076305, 0.060718, 0.075655, 0.058634, 0.089967, 0.075272, 0.105742, 0.099852, 0.115185, 0.106122, 0.095124, 0.09362, 0.272287, 0.033761, 0.082296, 0.080763, 0.058596, 0.093611, 0.08991, 0.042534]"
O=C(O[C@H]1C(C)=C(CC#C)C(=O)C1)[C@@H]1C(C)(C)[C@H]1C=C(C)C,"[-0.546882, 0.621308, -0.310543, 0.165143, 0.109415, -0.371554, -0.095715, -0.105133, 0.042034, -0.408762, 0.45335, -0.48528, -0.330492, -0.278055, 0.223179, -0.375907, -0.390483, -0.055723, -0.223982, 0.194684, -0.379566, -0.370643, 0.071204, 0.126158, 0.140947, 0.139464, 0.119392, 0.113027, 0.250517, 0.133811, 0.138722, 0.132771, 0.11494, 0.109538, 0.115385, 0.115694, 0.111444, 0.117338, 0.094088, 0.091772, 0.112717, 0.111482, 0.111486, 0.115627, 0.114942, 0.117142]"
CC1=C(c2ccc3c(c2)OCCO3)C(=C2C=CC(=O)C=C2O)NN1,"[-0.38915, 0.24474, -0.148251, 0.08375, -0.157551, -0.185291, 0.137993, 0.14984, -0.231612, -0.234795, 0.015503, 0.01352, -0.24069, 0.191637, -0.172809, -0.068054, -0.277888, 0.465262, -0.592672, -0.450882, 0.335095, -0.493978, -0.229004, -0.257531, 0.14039, 0.1401, 0.137478, 0.112088, 0.132294, 0.138085, 0.075407, 0.096637, 0.096729, 0.080234, 0.090697, 0.118302, 0.144805, 0.40685, 0.289168, 0.293552]"
CC(C)C(=O)c1ccc2c(c1NC(=O)Cc1ccccc1)OCCO2,"[-0.351564, 0.004593, -0.348117, 0.431822, -0.454343, -0.142481, -0.09412, -0.2084, 0.172381, 0.04371, 0.148202, -0.428078, 0.599831, -0.577658, -0.320958, 0.121335, -0.152052, -0.086713, -0.107072, -0.080527, -0.148471, -0.208144, 0.013885, 0.015161, -0.226104, 0.106493, 0.104712, 0.108833, 0.075947, 0.107663, 0.11162, 0.097779, 0.109921, 0.136703, 0.312095, 0.127304, 0.121862, 0.090833, 0.099085, 0.101538, 0.098805, 0.112661, 0.081928, 0.102644, 0.095653, 0.079804]"
Cc1cc(C(C(N)=O)c2ccc(Cl)cc2)c(Cl)cc1N,"[-0.359134, 0.040715, -0.185619, -0.004953, -0.16837, 0.6123, -0.699716, -0.578239, 0.07349, -0.118921, -0.163532, 0.153973, -0.151948, -0.157967, -0.129176, 0.123008, -0.103728, -0.293904, 0.252532, -0.647109, 0.122661, 0.111091, 0.112949, 0.109965, 0.110689, 0.348287, 0.342378, 0.115294, 0.130704, 0.128293, 0.10699, 0.135674, 0.308771, 0.322552]"
O=C(NCc1ccco1)c1nnn(Cc2ccccc2)c1Cl,"[-0.586828, 0.531533, -0.396481, -0.040254, 0.190037, -0.248517, -0.204194, 0.020134, -0.161581, -0.063168, -0.197953, -0.140688, 0.088877, -0.083595, 0.06141, -0.14501, -0.086293, -0.098849, -0.088287, -0.148331, 0.1209, 0.007646, 0.306198, 0.093288, 0.085819, 0.152557, 0.141533, 0.115222, 0.121701, 0.107757, 0.115947, 0.1076, 0.106735, 0.107431, 0.107702]"
CC(CN1CCNCC1)C(=O)c1c(O)cc(O)cc1O,"[-0.352418, -0.042466, -0.047892, -0.218499, -0.057688, -0.010992, -0.436488, -0.00464, -0.059118, 0.443865, -0.500538, -0.333819, 0.365594, -0.437427, -0.442058, 0.409072, -0.486151, -0.442815, 0.397253, -0.489074, 0.106162, 0.104804, 0.112285, 0.079315, 0.075458, 0.04312, 0.057388, 0.071925, 0.065586, 0.056515, 0.22881, 0.063103, 0.055298, 0.050694, 0.065564, 0.400056, 0.155512, 0.415971, 0.156993, 0.381742]"
COC(=O)NC(N1CCCC1=O)(C(F)(F)F)C(F)(F)F,"[-0.120862, -0.275793, 0.713425, -0.563661, -0.513902, 0.042108, -0.23699, -0.019488, -0.114429, -0.260274, 0.543107, -0.521732, 0.71315, -0.21018, -0.233059, -0.227781, 0.693744, -0.225313, -0.210351, -0.225401, 0.11204, 0.107608, 0.106845, 0.335656, 0.078654, 0.081645, 0.086885, 0.088037, 0.126141, 0.130175]"
c1ccc2c(c1)OCC(c1csc3ncnc(N4CCCC4)c13)O2,"[-0.113299, -0.112724, -0.192212, 0.143547, 0.139959, -0.198863, -0.225999, -0.002268, 0.126548, 0.006276, -0.211279, 0.072485, 0.186139, -0.426121, 0.265275, -0.44264, 0.34388, -0.184989, -0.01763, -0.136162, -0.141747, -0.021424, -0.152211, -0.256336, 0.104153, 0.105495, 0.130534, 0.134137, 0.081542, 0.096222, 0.076791, 0.152373, 0.081818, 0.059139, 0.076701, 0.07355, 0.074573, 0.075679, 0.079016, 0.084125, 0.065948]"
CC(C)(Sc1ccc(C(F)(F)F)cn1)C(N)C(=O)O,"[-0.39014, 0.228974, -0.393378, -0.157679, 0.23148, -0.163274, -0.019526, -0.197848, 0.769166, -0.25777, -0.255617, -0.248954, 0.1086, -0.304913, -0.003915, -0.663199, 0.629549, -0.564265, -0.540355, 0.125627, 0.125022, 0.133896, 0.117667, 0.117607, 0.11975, 0.135371, 0.126251, 0.100706, 0.088354, 0.294803, 0.288717, 0.419293]"
Cc1cccnc1OC1CCN(C(=O)OC(C)(C)C)C1,"[-0.353867, 0.019909, -0.101187, -0.191558, 0.092591, -0.435257, 0.353528, -0.272616, 0.200948, -0.220309, -0.008403, -0.233667, 0.667531, -0.602008, -0.363124, 0.455681, -0.4218, -0.435842, -0.439571, -0.070336, 0.119059, 0.119288, 0.118481, 0.115077, 0.115699, 0.083315, 0.052691, 0.098349, 0.105093, 0.06249, 0.086714, 0.119959, 0.120082, 0.121142, 0.124878, 0.127982, 0.12254, 0.128153, 0.123309, 0.120308, 0.088846, 0.0859]"
Cc1[nH]c2cccc(Br)c2c1C1CCCN1,"[-0.389764, 0.208176, -0.358702, 0.175932, -0.205749, -0.095647, -0.189101, 0.079238, -0.124602, -0.070346, -0.155837, 0.166844, -0.172893, -0.135551, 0.02399, -0.441023, 0.12686, 0.127144, 0.13071, 0.328361, 0.120816, 0.106278, 0.114303, 0.022279, 0.078002, 0.072543, 0.068896, 0.068893, 0.041694, 0.036567, 0.241689]"
O=C(Nn1c(-c2ccncc2)nc2ccccc2c1=O)C1CCCCC1,"[-0.498113, 0.527752, -0.356937, -0.044639, 0.321457, 0.050293, -0.146469, 0.097715, -0.348342, 0.097135, -0.171244, -0.461648, 0.241824, -0.163676, -0.058321, -0.106126, -0.076194, -0.13141, 0.465185, -0.519008, -0.100864, -0.14048, -0.120667, -0.12702, -0.122392, -0.13944, 0.305633, 0.136789, 0.090748, 0.086622, 0.129672, 0.125958, 0.112496, 0.113877, 0.117117, 0.083705, 0.076049, 0.085264, 0.0681, 0.069917, 0.070062, 0.065699, 0.066682, 0.070573, 0.080292, 0.076373]"
Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCC(C)CC1,"[-0.408307, 0.403582, -0.46355, 0.297159, 0.110849, -0.298612, 0.26983, -0.391988, -0.159713, 0.527522, -0.481224, -0.413784, 1.147139, -0.574179, -0.582764, -0.308756, -0.011498, -0.179697, 0.091909, -0.364983, -0.176633, -0.001715, 0.145886, 0.131194, 0.148368, 0.185757, 0.144129, 0.134405, 0.143, 0.053758, 0.086467, 0.080802, 0.07448, 0.043835, 0.102116, 0.101812, 0.099071, 0.088331, 0.078727, 0.061816, 0.065458]"
O=S(=O)(c1ccccc1)C1(c2nnc(C3CCOC3)[nH]2)CC1,"[-0.567018, 1.042248, -0.580662, -0.108905, -0.076589, -0.087783, -0.060589, -0.085823, -0.078914, -0.094635, 0.280946, -0.314139, -0.324553, 0.286954, -0.061651, -0.183173, 0.072313, -0.310027, 0.047868, -0.367387, -0.205261, -0.197811, 0.124159, 0.118826, 0.11417, 0.118782, 0.123691, 0.085762, 0.087159, 0.092746, 0.045992, 0.063354, 0.052833, 0.068323, 0.344957, 0.120603, 0.138319, 0.135121, 0.139793]"
[S+](O)(c1c(F)cccc1)CCNC(=O)NCC(SC)(C)C,"[0.690341, -0.507972, -0.217973, 0.318225, -0.138613, -0.210048, 0.007024, -0.100287, -0.044686, -0.287421, 0.057351, -0.460873, 0.672644, -0.606228, -0.444976, -0.016797, 0.205993, -0.16468, -0.344631, -0.394552, -0.394853, 0.457525, 0.166269, 0.132215, 0.134458, 0.11759, 0.172212, 0.120495, 0.082608, 0.088175, 0.313989, 0.285218, 0.098408, 0.082453, 0.131927, 0.149692, 0.128964, 0.122133, 0.123996, 0.123661, 0.123581, 0.121193, 0.106249]"
O=C1NC(C/C=C(/C/C=C/C(C)C)C)=C(CCC)C(=O)C1(O)C,"[-0.498879, 0.534383, -0.419935, 0.26053, -0.179954, -0.20198, 0.151269, -0.173482, -0.114547, -0.141274, 0.12723, -0.360709, -0.361677, -0.370841, -0.189133, -0.134968, -0.07726, -0.324418, 0.350162, -0.46598, 0.168454, -0.542252, -0.408294, 0.32431, 0.106644, 0.107101, 0.097318, 0.085575, 0.091668, 0.090527, 0.094809, 0.048148, 0.103375, 0.103314, 0.09992, 0.102846, 0.100329, 0.103573, 0.119632, 0.116132, 0.114053, 0.067606, 0.08889, 0.070439, 0.060091, 0.097874, 0.103865, 0.095553, 0.377509, 0.12671, 0.139083, 0.13666]"
O=S(=O)(c1ccccc1)C1C=Cc2ccccc21,"[-0.59053, 1.051043, -0.575494, -0.104443, -0.085358, -0.087243, -0.065299, -0.087588, -0.077102, -0.178522, -0.120307, -0.126108, 0.06731, -0.145106, -0.094232, -0.100677, -0.136081, 0.039793, 0.121448, 0.116426, 0.109727, 0.116547, 0.124758, 0.140806, 0.129378, 0.133147, 0.1141, 0.103454, 0.103895, 0.102259]"
CCn1cc(C(=O)N(C)Cc2nn(CC)cc2Br)cn1,"[-0.354203, -0.003491, 0.176791, -0.092734, -0.147717, 0.478003, -0.572996, -0.133534, -0.223185, -0.066513, 0.11949, -0.368312, 0.183907, -0.002276, -0.35337, -0.142133, -0.069377, -0.049157, -0.030884, -0.333542, 0.120343, 0.117605, 0.11254, 0.09469, 0.081618, 0.141993, 0.092008, 0.116183, 0.113972, 0.110393, 0.09524, 0.081071, 0.098016, 0.120352, 0.111582, 0.117028, 0.14607, 0.114528]"
NC(c1ccccc1)C(O)c1c(Cl)cccc1Cl,"[-0.688377, 0.089794, 0.05232, -0.137924, -0.093293, -0.10831, -0.091084, -0.131107, 0.164307, -0.543943, -0.088327, 0.128722, -0.103627, -0.167323, -0.053089, -0.165668, 0.13027, -0.099506, 0.277929, 0.281598, 0.048117, 0.103518, 0.101808, 0.103372, 0.100657, 0.097549, 0.061597, 0.356987, 0.127607, 0.116057, 0.129368]"
O=C(NCCN1C=NCC1)N1CCC(C2=c3ccccc3=NC2)CC1,"[-0.613454, 0.617715, -0.463175, 0.018355, -0.068128, -0.167466, 0.173711, -0.454512, 0.008029, -0.047676, -0.260254, -0.011684, -0.181886, 0.001455, 0.058169, -0.064173, -0.108638, -0.114172, -0.058456, -0.175634, 0.242389, -0.451522, -0.072825, -0.178534, -0.010143, 0.299324, 0.079635, 0.075275, 0.067505, 0.079758, 0.101994, 0.07526, 0.075304, 0.078106, 0.0684, 0.061112, 0.076391, 0.08677, 0.090356, 0.061846, 0.104498, 0.10784, 0.105374, 0.120538, 0.121206, 0.121706, 0.091596, 0.085908, 0.087651, 0.059155]"
Cc1cc(C)c2c(=O)c(CCC#N)c(C(F)(F)F)[nH]c2c1,"[-0.375891, 0.20615, -0.252783, 0.188968, -0.376325, -0.18075, 0.377907, -0.48525, -0.098335, -0.138696, -0.169128, 0.34387, -0.490958, -0.006677, 0.740033, -0.238633, -0.23696, -0.230197, -0.293489, 0.233969, -0.293037, 0.124893, 0.120578, 0.126384, 0.120279, 0.1116, 0.127539, 0.128171, 0.089797, 0.108415, 0.135905, 0.126783, 0.323819, 0.132046]"
Cc1c(N2CCN(C)CC2)c(=O)oc2cc(O)cc(O)c12,"[-0.358923, 0.173387, -0.096752, -0.166919, -0.054933, -0.045119, -0.175751, -0.233492, -0.045624, -0.061021, 0.525886, -0.523822, -0.24964, 0.306517, -0.418028, 0.396576, -0.481766, -0.424815, 0.347573, -0.463103, -0.230563, 0.130107, 0.13199, 0.104976, 0.05992, 0.07605, 0.074019, 0.043281, 0.09916, 0.073424, 0.099483, 0.04281, 0.07489, 0.061581, 0.077423, 0.157464, 0.405658, 0.157081, 0.411015]"
Cc1nc(-c2nc(C3CCOC3)no2)c(C)s1,"[-0.394149, 0.27317, -0.379611, 0.019108, 0.369811, -0.476401, 0.306291, -0.055962, -0.18395, 0.076528, -0.305615, 0.045968, -0.285759, -0.080078, 0.090695, -0.366889, -0.009265, 0.14312, 0.143194, 0.149449, 0.096382, 0.090275, 0.090942, 0.060973, 0.043668, 0.053207, 0.072155, 0.135832, 0.140707, 0.136206]"
CCOc1cccc(O)c1-c1cc(C2CCCNC2)c(C#N)c(N)n1,"[-0.37426, 0.119137, -0.233303, 0.269219, -0.295588, -0.024883, -0.278127, 0.341909, -0.48846, -0.246554, 0.310094, -0.291847, 0.134411, -0.036686, -0.143249, -0.150489, 0.027495, -0.431826, -0.019797, -0.197575, 0.297702, -0.46352, 0.449132, -0.656854, -0.472691, 0.111436, 0.119354, 0.121243, 0.059585, 0.068575, 0.12154, 0.105169, 0.133835, 0.358473, 0.128972, 0.067431, 0.07271, 0.073723, 0.07344, 0.080539, 0.051726, 0.041673, 0.234525, 0.07147, 0.068671, 0.346044, 0.346478]"
CNS(=O)(=O)CC1CCCN1C(=O)C1CC1c1ccco1,"[-0.15485, -0.511085, 1.216297, -0.603659, -0.601114, -0.380864, 0.161939, -0.184762, -0.134114, -0.017145, -0.186861, 0.504435, -0.574039, -0.15343, -0.23786, -0.081209, 0.215061, -0.269315, -0.204132, 0.001283, -0.162519, 0.107976, 0.088775, 0.108377, 0.318444, 0.147947, 0.150244, 0.064222, 0.098417, 0.090733, 0.087936, 0.078228, 0.067451, 0.070769, 0.113783, 0.125093, 0.12387, 0.112067, 0.151327, 0.139892, 0.112389]"
O1c2c(c3ncn(-c4ccccc4)c3cc2)CC1C,"[-0.292846, 0.203549, -0.071212, 0.112774, -0.439081, 0.143647, -0.093469, 0.181528, -0.170237, -0.078879, -0.113803, -0.076307, -0.183602, 0.066098, -0.163978, -0.217856, -0.210115, 0.263157, -0.406564, 0.115645, 0.120652, 0.110592, 0.108671, 0.109183, 0.123342, 0.114903, 0.134149, 0.105574, 0.102132, 0.041665, 0.118529, 0.120426, 0.121734]"
CC(C)(CO)NC(C#N)c1c(F)cccc1Cl,"[-0.419913, 0.30323, -0.409296, 0.039217, -0.52599, -0.494685, 0.117811, 0.252904, -0.438618, -0.136055, 0.280889, -0.140924, -0.232945, -0.033894, -0.179781, 0.130297, -0.067624, 0.119909, 0.117458, 0.114845, 0.119803, 0.130965, 0.121669, 0.069459, 0.050458, 0.365498, 0.238647, 0.102455, 0.147106, 0.12218, 0.134925]"
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C)CC1,"[-0.230559, -0.185447, -0.043291, -0.04196, -0.141972, 0.101707, -0.293044, 0.152329, -0.108517, -0.205122, 0.196934, -0.139699, 0.405034, -0.510082, -0.288388, 0.676329, -0.549743, -0.588178, 0.055819, 0.034852, -0.236979, -0.049149, -0.054627, 0.098039, 0.07691, 0.101865, 0.062142, 0.069957, 0.067585, 0.087943, 0.112519, 0.14967, 0.415877, 0.121663, 0.134616, 0.122602, 0.122, 0.086595, 0.061045, 0.062154, 0.090569]"
O=C([C-]([n+]1cc(C)cc(C)c1)C=C(C#N)C#N)c1ccc(OC)cc1,"[-0.447893, 0.341929, -0.114605, 0.103003, -0.020434, 0.155116, -0.378449, -0.149198, 0.15165, -0.3778, -0.03359, -0.096555, -0.083399, 0.272852, -0.492996, 0.290135, -0.477109, -0.061488, -0.08498, -0.236047, 0.269542, -0.218538, -0.131282, -0.207734, -0.097265, 0.134903, 0.134236, 0.138545, 0.13382, 0.13905, 0.134393, 0.139326, 0.134292, 0.13565, 0.1213, 0.11572, 0.121666, 0.09463, 0.111338, 0.099833, 0.129879, 0.106556]"
Cc1cc(C)c(C)c(-c2c(C(=O)O)c(C)nn2C)c1C,"[-0.362962, 0.095145, -0.226409, 0.096326, -0.362518, 0.062779, -0.363611, -0.083738, 0.122249, -0.308201, 0.675384, -0.579469, -0.539267, 0.262351, -0.384856, -0.402945, 0.179352, -0.243822, 0.062984, -0.366439, 0.113227, 0.115525, 0.116133, 0.105772, 0.116093, 0.115485, 0.113012, 0.113699, 0.114983, 0.118963, 0.411073, 0.128205, 0.12867, 0.128726, 0.120377, 0.137142, 0.119987, 0.11474, 0.11915, 0.116703]"
S([C@H]1[C@H](C(=O)NCC#N)CCCC1)Cc1ccccc1,"[-0.170804, 0.014452, -0.129274, 0.546917, -0.541061, -0.43066, -0.00239, 0.298581, -0.456099, -0.141948, -0.112435, -0.119841, -0.154089, -0.186321, 0.115899, -0.154736, -0.092129, -0.108176, -0.090052, -0.153834, 0.079687, 0.083575, 0.315892, 0.122372, 0.135689, 0.084435, 0.080399, 0.067779, 0.072469, 0.068617, 0.056747, 0.077903, 0.081418, 0.108232, 0.108602, 0.110405, 0.101979, 0.10222, 0.101698, 0.107882]"
Cc1nnnn1CCCn1ncc(N2CCC(CN)C2)cc1=O,"[-0.41572, 0.319839, -0.355276, -0.091455, -0.171049, 0.06335, -0.041313, -0.174763, -0.046484, 0.040997, -0.211588, -0.078348, 0.202132, -0.098607, -0.013708, -0.172881, 0.005501, 0.039833, -0.693527, -0.05867, -0.40037, 0.465164, -0.591708, 0.147838, 0.146813, 0.160965, 0.102497, 0.089948, 0.103957, 0.099368, 0.090667, 0.097448, 0.105096, 0.077604, 0.069163, 0.085842, 0.090525, 0.061781, 0.056741, 0.034913, 0.289072, 0.277365, 0.070605, 0.076689, 0.143756]"
CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(C)nc12,"[-0.323997, -0.138104, 0.217068, -0.390384, -0.465456, 0.582311, -0.567351, -0.296735, 0.010247, -0.17343, 0.491122, -0.508816, -0.142475, -0.067465, -0.115487, -0.046602, -0.184736, 0.219142, -0.232183, 0.543345, -0.53327, -0.011087, -0.226507, -0.425275, 0.368823, 0.097896, 0.10077, 0.103572, 0.073894, 0.07139, 0.056879, 0.109079, 0.112838, 0.115349, 0.29659, 0.113036, 0.124068, 0.089181, 0.101644, 0.120745, 0.114871, 0.115992, 0.136224, 0.113548, 0.124744, 0.12499]"
CCOC(=O)c1nnnn1C(C)c1ncc(C(F)(F)F)cc1Cl,"[-0.361145, 0.128582, -0.251934, 0.533209, -0.499295, 0.08281, -0.258248, -0.071918, -0.119123, 0.076897, 0.085707, -0.375072, 0.145931, -0.283682, 0.099331, -0.150068, 0.770463, -0.250451, -0.252171, -0.24076, -0.084243, 0.069191, -0.054543, 0.118918, 0.121716, 0.120671, 0.076685, 0.069653, 0.105434, 0.123902, 0.133849, 0.135566, 0.107195, 0.146942]"
O=C1CC(c2ncnn2C2CCCCC2)C2(CCCCC2)O1,"[-0.553988, 0.641976, -0.295782, -0.111279, 0.248329, -0.460032, 0.140371, -0.327193, 0.038213, 0.107424, -0.180486, -0.118845, -0.12765, -0.121014, -0.178595, 0.288703, -0.222205, -0.107444, -0.12228, -0.113726, -0.216181, -0.326067, 0.144194, 0.143697, 0.091652, 0.121017, 0.044831, 0.089208, 0.082241, 0.066998, 0.07772, 0.073411, 0.069318, 0.07051, 0.074626, 0.083898, 0.091041, 0.102717, 0.091133, 0.076566, 0.050405, 0.0651, 0.067731, 0.072148, 0.076793, 0.105844, 0.084952]"
CC(C)(NCc1ccccc1N)C(O)c1ccccc1,"[-0.40293, 0.270088, -0.416291, -0.445801, -0.004839, -0.035129, -0.123179, -0.154048, -0.092933, -0.230448, 0.242696, -0.661229, 0.142591, -0.554449, 0.03794, -0.12156, -0.095158, -0.111541, -0.100022, -0.138597, 0.119284, 0.113948, 0.11487, 0.105676, 0.119726, 0.120277, 0.253978, 0.068171, 0.051959, 0.088981, 0.100614, 0.101441, 0.113444, 0.314443, 0.303419, 0.061015, 0.342047, 0.096942, 0.103135, 0.099296, 0.100833, 0.10134]"
CCn1nc(C2CCOCC2)nc1C1(c2ccccc2)CC1,"[-0.351888, 0.01438, 0.093528, -0.398251, 0.304455, -0.028215, -0.193776, 0.064037, -0.307575, 0.067178, -0.195878, -0.517903, 0.2313, 0.039342, 0.058506, -0.136138, -0.090775, -0.106726, -0.092973, -0.15105, -0.226027, -0.248102, 0.117023, 0.116288, 0.109291, 0.093347, 0.071211, 0.076407, 0.088422, 0.089462, 0.041821, 0.066612, 0.039913, 0.067024, 0.085228, 0.087985, 0.113976, 0.103142, 0.103264, 0.103579, 0.106695, 0.123989, 0.124657, 0.120911, 0.122303]"
CNCCSC1=Cc2ccccc2Sc2ccc(O)cc21,"[-0.17536, -0.403457, 0.0234, -0.170562, -0.137877, 0.031292, -0.16012, 0.07328, -0.131214, -0.09663, -0.088983, -0.13068, 0.032239, -0.131222, 0.00272, -0.096832, -0.249357, 0.337761, -0.495517, -0.255463, 0.060333, 0.092187, 0.067306, 0.095219, 0.23252, 0.065827, 0.075529, 0.095174, 0.097762, 0.117095, 0.116791, 0.107514, 0.106175, 0.113849, 0.11542, 0.131593, 0.399035, 0.133252]"
Cc1ccc2c(c1)NC(C)(C(C)C)C(=O)N2C(C(=O)O)C(C)C,"[-0.368965, 0.161335, -0.192587, -0.175411, 0.078754, 0.165384, -0.271503, -0.431006, 0.161812, -0.38951, 0.051435, -0.355326, -0.363279, 0.444225, -0.49408, -0.17459, -0.041911, 0.643962, -0.554245, -0.535265, 0.089306, -0.358003, -0.36731, 0.115431, 0.115156, 0.114437, 0.107159, 0.111463, 0.126324, 0.2845, 0.125676, 0.120872, 0.125181, 0.049105, 0.11498, 0.102077, 0.105923, 0.108233, 0.111325, 0.108189, 0.105739, 0.428232, 0.06183, 0.099457, 0.113788, 0.103671, 0.108546, 0.103036, 0.106446]"
SC1=C(C#N)C(=O)NC(c2occc2)N1c1ccc(F)cc1,"[-0.131076, 0.216849, -0.280141, 0.305951, -0.468892, 0.570032, -0.556122, -0.489774, 0.224346, 0.110725, -0.142497, 0.040055, -0.1944, -0.208256, -0.179774, 0.132048, -0.119427, -0.215363, 0.309047, -0.161738, -0.210224, -0.112079, 0.180706, 0.330839, 0.062465, 0.126856, 0.147408, 0.158627, 0.130458, 0.147043, 0.145287, 0.131023]"
Cc1nc(CN(C)C(CO)c2cccc(F)c2)sc1C,"[-0.372035, 0.194996, -0.418655, 0.180509, -0.094458, -0.169311, -0.226401, 0.022656, 0.067257, -0.518857, 0.094561, -0.179838, -0.057173, -0.241407, 0.306845, -0.167696, -0.268982, -0.029754, -0.005101, -0.343204, 0.130051, 0.119761, 0.119986, 0.090623, 0.096121, 0.088075, 0.101047, 0.104588, 0.056012, 0.041745, 0.073164, 0.333106, 0.108579, 0.108315, 0.136825, 0.139809, 0.130162, 0.124135, 0.123945]"
COc1cccc(F)c1C(O)c1ccc(F)cc1,"[-0.131391, -0.197249, 0.239265, -0.269849, -0.039192, -0.279189, 0.290256, -0.14255, -0.195388, 0.219009, -0.552191, 0.00115, -0.101246, -0.230772, 0.297191, -0.171711, -0.233601, -0.104833, 0.100039, 0.099291, 0.110557, 0.12156, 0.111328, 0.139922, 0.047323, 0.37368, 0.109933, 0.140371, 0.139823, 0.108464]"
COCc1nc(C(F)(F)F)ncc1Br,"[-0.128239, -0.24757, -0.007757, 0.25034, -0.352746, 0.193546, 0.717569, -0.23792, -0.236996, -0.23676, -0.315426, 0.118177, -0.014802, -0.051462, 0.106547, 0.086812, 0.082511, 0.071377, 0.084742, 0.118057]"
Cc1c(OCc2ccccc2)cccc1N1CCNCC1,"[-0.344343, -0.045904, 0.205742, -0.222528, 0.022084, 0.069178, -0.158624, -0.100341, -0.115567, -0.103895, -0.145636, -0.279141, -0.068623, -0.244256, 0.136133, -0.196449, -0.05633, -0.009717, -0.452183, -0.012159, -0.05042, 0.106432, 0.116252, 0.113812, 0.080078, 0.079984, 0.113382, 0.109516, 0.108991, 0.109425, 0.112388, 0.121443, 0.107056, 0.117443, 0.057791, 0.077254, 0.072925, 0.064878, 0.232346, 0.070945, 0.05684, 0.080757, 0.063039]"
CCn1ccnc1Oc1ccc(N)cc1C(F)(F)F,"[-0.359696, 0.04318, -0.081155, -0.154989, -0.049789, -0.489529, 0.440478, -0.261717, 0.227526, -0.161844, -0.190986, 0.298763, -0.687706, -0.209835, -0.211953, 0.771795, -0.251993, -0.246149, -0.248612, 0.118275, 0.117225, 0.112891, 0.074377, 0.087882, 0.130212, 0.118138, 0.133452, 0.129382, 0.335471, 0.334762, 0.132142]"
COC(=O)[C@H](c1cccc(Cl)c1)[C@H]1CCCCN1C,"[-0.127456, -0.233459, 0.590361, -0.535371, -0.205044, 0.117915, -0.145345, -0.065537, -0.169505, 0.166349, -0.145775, -0.210424, 0.115689, -0.192329, -0.106152, -0.153311, -0.024095, -0.212769, -0.221683, 0.105083, 0.106568, 0.110511, 0.105165, 0.103559, 0.109753, 0.127273, 0.131917, 0.049894, 0.077446, 0.072874, 0.061721, 0.068677, 0.067259, 0.076161, 0.070268, 0.046563, 0.093006, 0.096987, 0.077257]"
Cc1ccnn1C(C)C(=O)NCC(O)CN(C)C,"[-0.390992, 0.196977, -0.327352, -0.005296, -0.379584, 0.076448, 0.025995, -0.373719, 0.50513, -0.532796, -0.385293, -0.05089, 0.217941, -0.609081, -0.093181, -0.129897, -0.233034, -0.228847, 0.133169, 0.127296, 0.143447, 0.155949, 0.121395, 0.10686, 0.116079, 0.132661, 0.129157, 0.31068, 0.086969, 0.095837, 0.030055, 0.351905, 0.077394, 0.062411, 0.10025, 0.096642, 0.07612, 0.074087, 0.096983, 0.092128]"
CCc1ncnc(N(C)CC(C)c2nnn[nH]2)c1F,"[-0.316319, -0.13163, 0.193422, -0.428536, 0.248964, -0.417966, 0.243857, -0.116166, -0.22118, -0.059949, -0.021355, -0.35717, 0.289149, -0.332593, -0.081462, -0.118564, -0.189539, 0.052321, -0.112582, 0.109423, 0.108109, 0.102698, 0.086859, 0.098195, 0.082298, 0.115871, 0.098118, 0.115196, 0.083085, 0.086885, 0.101072, 0.124143, 0.111496, 0.114513, 0.339338]"
COc1ccc(CCc2ncccc2O)cc1S(=O)(=O)O,"[-0.13143, -0.195217, 0.274763, -0.225159, -0.086113, 0.081626, -0.171155, -0.194445, 0.127824, -0.361654, 0.053586, -0.136208, -0.168002, 0.224941, -0.477629, -0.121271, -0.226843, 1.30152, -0.598816, -0.612446, -0.621095, 0.119956, 0.103363, 0.102743, 0.132201, 0.123697, 0.101977, 0.082356, 0.107119, 0.086418, 0.081465, 0.119611, 0.139068, 0.387622, 0.121144, 0.454482]"
Cc1nc2c(Cl)cc(C(F)(F)F)cn2c1C(C)C#N,"[-0.38567, 0.227448, -0.473957, 0.226484, 0.072489, -0.058751, -0.153444, -0.168692, 0.766983, -0.244747, -0.246431, -0.246706, 0.002183, 0.021698, -0.03302, 0.031318, -0.361901, 0.29768, -0.449272, 0.128292, 0.13556, 0.143313, 0.14596, 0.121529, 0.113544, 0.130228, 0.130075, 0.127806]"
Cc1csc2c(NC3CCN(Cc4ccccc4)CC3)ncnc12,"[-0.349374, 0.087587, -0.226963, 0.050205, -0.203665, 0.396318, -0.398908, 0.174883, -0.206981, -0.028626, -0.190235, -0.076944, 0.084843, -0.156219, -0.095259, -0.115401, -0.097401, -0.137693, -0.024302, -0.205913, -0.456967, 0.253822, -0.436748, 0.189201, 0.121615, 0.122143, 0.121352, 0.160169, 0.29136, 0.055104, 0.088086, 0.085041, 0.070512, 0.047344, 0.054197, 0.079141, 0.103616, 0.101043, 0.101006, 0.101862, 0.100713, 0.04625, 0.067663, 0.089455, 0.087801, 0.075266]"
O=C1OC2(O)C(=C1C)CC1(C)C(=C2)C(O)CCC1C,"[-0.509502, 0.568974, -0.386762, 0.474969, -0.582398, 0.001984, -0.055052, -0.331123, -0.197094, 0.127776, -0.380924, 0.021406, -0.288016, 0.223873, -0.565577, -0.209781, -0.150909, 0.025708, -0.363793, 0.401094, 0.126788, 0.125535, 0.122149, 0.108602, 0.097544, 0.113456, 0.10924, 0.116273, 0.137902, 0.039079, 0.375242, 0.082565, 0.088313, 0.074279, 0.080817, 0.054637, 0.108501, 0.109635, 0.10459]"
CCSc1nnc(C(F)F)n1NC(=O)c1ccnn1C(F)F,"[-0.319662, -0.071609, -0.050415, 0.17939, -0.283962, -0.240173, 0.082444, 0.401291, -0.217374, -0.201501, 0.069936, -0.329198, 0.492169, -0.471333, -0.011662, -0.212372, 0.023289, -0.247241, 0.021208, 0.501999, -0.212971, -0.207056, 0.113392, 0.114606, 0.126068, 0.103685, 0.106337, 0.074405, 0.305874, 0.157218, 0.134216, 0.069001]"
S(C1=C(C#N)C(c2oc(C)cc2)CC(=O)N1)CC,"[-0.107157, 0.183949, -0.130715, 0.272928, -0.449528, -0.010058, 0.170613, -0.21103, 0.286417, -0.407228, -0.279897, -0.246635, -0.297338, 0.61183, -0.537023, -0.396055, -0.071446, -0.327639, 0.103748, 0.130361, 0.13997, 0.133372, 0.148142, 0.147706, 0.140567, 0.136177, 0.324434, 0.097539, 0.104703, 0.110938, 0.115364, 0.112991]"
NC1=Nc2nc3ccccc3n2[C@H](C=Cc2ccccc2)N1,"[-0.687255, 0.620918, -0.623245, 0.476285, -0.539857, 0.158809, -0.169261, -0.125793, -0.115121, -0.191102, 0.097762, -0.203371, 0.284471, -0.202127, -0.111658, 0.099292, -0.140095, -0.092675, -0.103334, -0.094598, -0.150761, -0.486701, 0.35385, 0.356838, 0.120293, 0.099063, 0.099719, 0.110584, 0.06154, 0.129001, 0.108313, 0.109891, 0.106778, 0.10359, 0.105381, 0.109266, 0.325312]"
CN(C1(CN)CCCCC1)S(=O)(=O)CC1CCCO1,"[-0.211173, -0.331024, 0.20732, -0.009709, -0.659895, -0.208039, -0.116788, -0.124699, -0.110688, -0.19265, 1.148335, -0.582356, -0.584897, -0.395904, 0.234504, -0.194237, -0.155434, 0.068889, -0.32138, 0.116536, 0.086809, 0.116735, 0.062542, 0.066674, 0.271232, 0.275602, 0.101272, 0.081752, 0.058556, 0.073343, 0.066635, 0.072177, 0.072432, 0.062546, 0.089859, 0.076721, 0.140317, 0.148166, 0.04755, 0.09115, 0.093733, 0.082451, 0.080269, 0.063804, 0.040961]"
OC1C(=Cc2ccccn2)CCCC1=Cc1ccccn1,"[-0.548848, 0.172554, 0.043842, -0.238261, 0.270754, -0.187168, -0.037727, -0.163486, 0.09876, -0.383013, -0.165336, -0.110583, -0.159707, 0.043975, -0.249886, 0.275082, -0.188098, -0.040726, -0.162687, 0.095267, -0.384971, 0.368762, 0.068323, 0.123128, 0.118879, 0.111389, 0.118892, 0.08189, 0.082991, 0.085041, 0.069549, 0.072065, 0.081177, 0.088169, 0.119614, 0.116038, 0.111827, 0.117181, 0.085347]"
Cc1ccc(S(=O)(=O)NCC(C)C)c2c1NCCC2,"[-0.368527, 0.069867, -0.149353, -0.137447, -0.15307, 1.181335, -0.588692, -0.602028, -0.538729, 0.004758, 0.102791, -0.365348, -0.363639, 0.018795, 0.124396, -0.391602, 0.019851, -0.14306, -0.165045, 0.125841, 0.117766, 0.117684, 0.110282, 0.103438, 0.304714, 0.058582, 0.074335, 0.049842, 0.103226, 0.107737, 0.106712, 0.103854, 0.104871, 0.107231, 0.273038, 0.069349, 0.054039, 0.081073, 0.087025, 0.093428, 0.090675]"
CCCn1c(C)nnc1C1(CCC)CCNCC1,"[-0.323485, -0.106102, -0.018008, -0.113532, 0.30884, -0.410336, -0.359246, -0.297325, 0.194426, 0.093898, -0.176762, -0.071214, -0.323041, -0.215183, 0.024317, -0.448726, 0.017865, -0.193394, 0.107287, 0.104611, 0.10401, 0.077375, 0.0786, 0.079547, 0.083766, 0.132126, 0.153415, 0.135116, 0.082985, 0.070331, 0.068266, 0.063457, 0.096538, 0.100172, 0.097216, 0.070695, 0.082233, 0.061373, 0.058237, 0.231127, 0.054952, 0.06452, 0.081786, 0.077267]"
Cc1ccc(C(C)n2c(N)cc(=O)[nH]c2=O)s1,"[-0.36084, 0.099655, -0.197213, -0.153753, -0.044591, 0.177492, -0.38225, -0.271827, 0.462372, -0.64855, -0.540337, 0.608266, -0.589061, -0.510599, 0.654461, -0.560588, -0.026004, 0.123942, 0.122986, 0.134243, 0.130299, 0.133561, 0.071549, 0.124381, 0.130936, 0.120197, 0.316158, 0.353574, 0.170327, 0.351212]"
COc1cc(C(C#N)CC(C)C)cc(OC)c1OC,"[-0.133278, -0.184199, 0.18922, -0.325211, 0.107333, -0.03137, 0.305135, -0.473643, -0.187981, 0.122783, -0.361964, -0.365929, -0.292919, 0.186488, -0.188536, -0.128093, 0.009437, -0.20599, -0.140611, 0.099913, 0.100387, 0.111745, 0.120657, 0.106344, 0.090386, 0.094754, 0.045814, 0.10366, 0.104426, 0.104985, 0.09865, 0.109056, 0.105051, 0.13179, 0.099489, 0.094291, 0.095772, 0.085949, 0.092374, 0.103836]"
CC1CC(O)CC(=O)CCC/C=C\c2cc(O)cc(O)c2C(=O)O1,"[-0.408728, 0.254747, -0.257921, 0.281905, -0.575827, -0.358261, 0.526425, -0.495428, -0.259199, -0.093696, -0.134554, -0.063963, -0.168794, 0.152485, -0.298968, 0.366992, -0.486511, -0.387762, 0.357755, -0.48073, -0.308812, 0.607281, -0.545468, -0.311466, 0.13242, 0.113265, 0.131068, 0.021665, 0.109324, 0.111113, 0.018855, 0.370299, 0.139017, 0.100354, 0.105007, 0.114821, 0.085533, 0.06527, 0.080121, 0.089928, 0.090466, 0.112859, 0.136479, 0.403596, 0.160513, 0.396527]"
S(=O)(=O)(N=C1SCCCS1)c1ccc(C)cc1,"[1.189376, -0.571866, -0.572691, -0.514791, 0.247173, -0.05108, -0.14388, -0.113856, -0.148554, -0.050406, -0.12502, -0.065391, -0.157041, 0.188335, -0.381922, -0.151925, -0.065486, 0.125383, 0.103021, 0.089042, 0.088687, 0.100305, 0.12499, 0.122685, 0.119821, 0.123178, 0.12298, 0.128157, 0.117293, 0.123483]"
FCCc1cnc2c(N3CCNCC3)nccn12,"[-0.207634, 0.122122, -0.233128, 0.080947, -0.081789, -0.408226, 0.147766, 0.249774, -0.083717, -0.050845, 0.006674, -0.446626, -0.012204, -0.054781, -0.440035, 0.027657, -0.149612, 0.038159, 0.056148, 0.053299, 0.118162, 0.105186, 0.126727, 0.071067, 0.089301, 0.061656, 0.055184, 0.241832, 0.063628, 0.08403, 0.06864, 0.079717, 0.100698, 0.120222]"
COc1c(Cl)cnn(Cc2ccccc2)c1=O,"[-0.1365, -0.133027, 0.083427, 0.00491, -0.071977, -0.023539, -0.225924, 0.051994, -0.086153, 0.077079, -0.139711, -0.097579, -0.100483, -0.096192, -0.144952, 0.375363, -0.515499, 0.105735, 0.11127, 0.10223, 0.120899, 0.102789, 0.104754, 0.115678, 0.105702, 0.101492, 0.103942, 0.104272]"
O=C(COc1ccc(F)cc1F)Nc1nnc(-c2ccco2)s1,"[-0.457968, 0.570663, -0.086645, -0.196837, 0.118025, -0.185431, -0.232316, 0.307006, -0.163458, -0.347904, 0.229433, -0.126814, -0.425098, 0.303376, -0.256893, -0.204584, 0.081748, 0.155854, -0.187874, -0.194244, 0.046905, -0.155387, -0.019192, 0.110086, 0.1105, 0.127252, 0.142427, 0.177689, 0.327834, 0.156282, 0.150054, 0.125511]"
CN(Cc1ccccc1)S(=O)(=O)N1CC(C)(C)C(C)(O)C1,"[-0.208709, -0.268328, -0.058545, 0.087408, -0.151588, -0.095593, -0.106122, -0.09132, -0.136286, 1.164464, -0.566233, -0.563991, -0.315353, -0.05564, 0.127062, -0.374948, -0.382596, 0.334903, -0.435077, -0.576839, -0.080499, 0.092898, 0.119009, 0.113788, 0.063553, 0.095832, 0.105636, 0.104073, 0.104273, 0.10244, 0.111684, 0.07353, 0.075741, 0.110158, 0.111903, 0.110497, 0.120241, 0.108744, 0.108897, 0.128659, 0.119771, 0.123051, 0.375226, 0.098279, 0.07595]"
O=C(O)CC1(c2ccc3c(c2)OCCO3)CNC(=O)NC1,"[-0.553157, 0.71291, -0.561394, -0.338544, 0.094289, 0.031447, -0.146949, -0.188563, 0.137425, 0.145267, -0.246857, -0.240034, 0.015313, 0.011202, -0.241073, -0.010339, -0.46146, 0.671683, -0.673919, -0.461497, -0.022876, 0.41986, 0.13109, 0.12861, 0.106411, 0.131828, 0.130933, 0.076881, 0.092959, 0.077806, 0.096911, 0.062464, 0.078988, 0.321154, 0.320624, 0.061921, 0.088687]"
o1c(C2n3ncnc3N=C(COC)/C2=C(\OC)O)ccc1,"[-0.144693, 0.153176, 0.063832, 0.028002, -0.34072, 0.147924, -0.491192, 0.407081, -0.465141, 0.277729, -0.01283, -0.240525, -0.134637, -0.312567, 0.484004, -0.185846, -0.148114, -0.477723, -0.231688, -0.199758, 0.021166, 0.098904, 0.115643, 0.072932, 0.071502, 0.079747, 0.096851, 0.086194, 0.109728, 0.110964, 0.136148, 0.415618, 0.150944, 0.141482, 0.115864]"
CNC(C)Cc1csc(C(C)CN(C)c2ccccc2)n1,"[-0.177928, -0.43014, 0.211694, -0.395888, -0.241154, 0.235319, -0.299771, 0.005541, 0.180687, 0.005781, -0.347912, -0.049118, -0.179327, -0.210693, 0.179582, -0.188393, -0.08744, -0.13164, -0.085779, -0.198082, -0.382685, 0.091506, 0.064066, 0.091992, 0.240138, 0.044942, 0.10864, 0.108708, 0.107038, 0.091434, 0.099911, 0.166806, 0.077931, 0.106487, 0.113249, 0.116319, 0.077777, 0.061853, 0.086036, 0.092134, 0.104593, 0.113172, 0.102773, 0.102318, 0.102033, 0.115491]"
O=C1NC(=O)C(CC(C)(C)C)(CCCC)C(=O)N1,"[-0.571629, 0.715914, -0.518618, 0.564732, -0.486035, -0.09337, -0.208262, 0.277217, -0.399175, -0.389755, -0.391164, -0.158023, -0.142318, -0.069583, -0.329015, 0.567102, -0.489886, -0.514322, 0.361438, 0.097489, 0.084412, 0.10973, 0.11314, 0.106779, 0.1097, 0.109099, 0.111247, 0.111868, 0.109868, 0.109647, 0.084691, 0.086639, 0.080054, 0.067592, 0.065173, 0.062671, 0.095285, 0.09846, 0.099741, 0.361468]"
s1c2nc(N3NC(=O)CC3=O)cn2c(-c2ccc(C)cc2)c1,"[0.076695, 0.222331, -0.493962, 0.236339, -0.081473, -0.344831, 0.579451, -0.547839, -0.415156, 0.536886, -0.482882, -0.231908, 0.000921, 0.133505, 0.033138, -0.123355, -0.153659, 0.166903, -0.377828, -0.159032, -0.115034, -0.287026, 0.321703, 0.186249, 0.186962, 0.146477, 0.110985, 0.112016, 0.121673, 0.118706, 0.121883, 0.113358, 0.11092, 0.176885]"
S(c1ccc(C)cc1)CC(=O)C1=C(O)CCCC1=O,"[-0.132312, 0.058874, -0.12196, -0.157219, 0.165062, -0.375259, -0.157191, -0.127221, -0.281447, 0.536522, -0.464711, -0.363676, 0.395452, -0.447772, -0.246472, -0.094024, -0.252888, 0.474193, -0.507455, 0.108372, 0.109153, 0.119859, 0.118461, 0.117532, 0.11452, 0.116219, 0.139625, 0.127562, 0.409145, 0.118868, 0.113813, 0.083057, 0.080532, 0.111935, 0.110851]"
CC1=c2c(C)nn(-c3cccc(Cl)c3C)c2=NC(=O)C1,"[-0.399299, 0.286607, -0.221387, 0.264359, -0.397432, -0.295089, 0.018727, 0.112803, -0.175427, -0.068759, -0.166435, 0.09976, -0.124254, 0.041976, -0.366226, 0.340327, -0.541905, 0.604848, -0.545939, -0.351426, 0.138803, 0.144406, 0.134854, 0.139422, 0.137602, 0.13684, 0.125798, 0.117836, 0.125264, 0.12426, 0.117939, 0.125824, 0.157987, 0.157338]"
CC(=O)c1cc(C(=O)c2ccco2)nn1-c1ccccc1,"[-0.485654, 0.505502, -0.467822, -0.01001, -0.237824, 0.066091, 0.349192, -0.457522, 0.08022, -0.160747, -0.201873, 0.059023, -0.131981, -0.261916, 0.133945, 0.139765, -0.153366, -0.073036, -0.099938, -0.072931, -0.171758, 0.165878, 0.157498, 0.139013, 0.162496, 0.160467, 0.155507, 0.127168, 0.124579, 0.11514, 0.10763, 0.112768, 0.124494]"
C[C@@]1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCSC1,"[-0.406022, 0.31011, -0.452468, -0.123259, 0.517668, -0.515216, -0.234392, 0.121674, 0.260192, -0.427419, -0.157888, -0.155346, 0.1135, 0.248176, -0.415676, -0.185973, -0.12945, -0.167199, -0.226003, 0.125589, 0.122177, 0.114601, 0.244753, 0.086717, 0.08505, 0.110409, 0.109127, 0.107071, 0.110557, 0.107381, 0.104658, 0.09819, 0.089821, 0.104253, 0.092873, 0.108031, 0.103731]"
Brc1c2oc(=O)cc(C)c2ccc1O,"[-0.051394, -0.161888, 0.247193, -0.254019, 0.614778, -0.532024, -0.372359, 0.232023, -0.383058, -0.111414, -0.076859, -0.224284, 0.319217, -0.457039, 0.158459, 0.136572, 0.133941, 0.136433, 0.116604, 0.14334, 0.385779]"
O=C1N(c2ccccc2)N=C(c2ccccc2)C1C(=O)C,"[-0.478228, 0.488267, -0.032624, 0.173521, -0.184628, -0.078907, -0.119221, -0.077865, -0.190196, -0.251043, 0.171367, 0.021578, -0.114823, -0.095335, -0.086516, -0.090839, -0.117523, -0.312089, 0.570527, -0.463587, -0.482077, 0.115078, 0.108989, 0.103025, 0.107653, 0.126422, 0.11111, 0.110413, 0.106573, 0.11063, 0.106422, 0.16839, 0.155664, 0.165491, 0.154382]"
CC1(C)NC(=O)C2C(NC(=O)C3CCCC3)CCN2C1=O,"[-0.404521, 0.254321, -0.409776, -0.455366, 0.520363, -0.559336, -0.043626, 0.146708, -0.456801, 0.552206, -0.598277, -0.101819, -0.133195, -0.112358, -0.114526, -0.137674, -0.203991, -0.004788, -0.179616, 0.432445, -0.538264, 0.124383, 0.133451, 0.125432, 0.128974, 0.132892, 0.121944, 0.326765, 0.092341, 0.069495, 0.300105, 0.0823, 0.075074, 0.069729, 0.061655, 0.059976, 0.064838, 0.06417, 0.077466, 0.071076, 0.098688, 0.105562, 0.071659, 0.089915]"
CC(c1nnc(-c2ccncc2)n1C)C(F)(F)F,"[-0.33111, -0.190915, 0.223839, -0.281175, -0.297475, 0.196965, 0.068425, -0.184105, 0.100997, -0.341008, 0.100336, -0.161144, -0.028131, -0.220796, 0.758703, -0.234805, -0.250978, -0.258913, 0.124815, 0.124669, 0.132005, 0.129295, 0.129244, 0.090098, 0.094088, 0.130193, 0.128262, 0.122518, 0.126102]"
Cc1cn(CCOC2(P(=O)(O)O)CCCCC2)c(=O)[nH]c1=O,"[-0.344096, -0.087538, 0.017165, -0.118501, -0.073451, 0.040783, -0.296747, 0.048977, 1.245376, -0.787738, -0.679545, -0.679352, -0.178616, -0.113768, -0.123216, -0.111623, -0.207148, 0.630769, -0.595003, -0.473884, 0.54331, -0.581076, 0.127761, 0.118958, 0.120326, 0.136374, 0.098495, 0.108272, 0.074816, 0.075515, 0.459782, 0.441576, 0.088638, 0.099981, 0.067446, 0.080504, 0.068634, 0.068305, 0.083453, 0.063734, 0.093272, 0.098151, 0.350929]"
CC(C)c1nn(CCN(C)C)c(Cl)c1C(=O)O,"[-0.350749, 0.07834, -0.354066, 0.189486, -0.335457, 0.122304, -0.076027, -0.056581, -0.130404, -0.226653, -0.227424, 0.130796, -0.037465, -0.330487, 0.687085, -0.529021, -0.549302, 0.10854, 0.106391, 0.106869, 0.068942, 0.107713, 0.105199, 0.103171, 0.087471, 0.107764, 0.071023, 0.068497, 0.09781, 0.077524, 0.100845, 0.101534, 0.100608, 0.077159, 0.398568]"
S=C1N(C)/C(=C2/N(CC)c3c(cc(C)cc3)C=C2)C(=O)N1CC,"[-0.534614, 0.285057, -0.033032, -0.208545, -0.14205, 0.170277, -0.092503, 0.021227, -0.356417, 0.14751, 0.017519, -0.198134, 0.142978, -0.371206, -0.135876, -0.178209, -0.099494, -0.176987, 0.428845, -0.514604, -0.157433, 0.049201, -0.350812, 0.116435, 0.112402, 0.116769, 0.08432, 0.081307, 0.103228, 0.121683, 0.113765, 0.113309, 0.117943, 0.11732, 0.117791, 0.115767, 0.120651, 0.12389, 0.118294, 0.083225, 0.073352, 0.117125, 0.111602, 0.107123]"
COc1ccc(C2=Cc3cc(OC)c(OC)cc3C(C)(C#N)O2)cc1,"[-0.133464, -0.212371, 0.268641, -0.245055, -0.088882, -0.021955, 0.227585, -0.335737, 0.11106, -0.274946, 0.162657, -0.188416, -0.133969, 0.1557, -0.193673, -0.131685, -0.250775, -0.063885, 0.308998, -0.417058, 0.237937, -0.424808, -0.254865, -0.089587, -0.215888, 0.111212, 0.097571, 0.096721, 0.121597, 0.109925, 0.138395, 0.127771, 0.098455, 0.112324, 0.09901, 0.111664, 0.10039, 0.097358, 0.116129, 0.137185, 0.14381, 0.143411, 0.110374, 0.131136]"
O=C(OCC)N1C(=O)NC(=O)C1c1ccc(OC)cc1,"[-0.552449, 0.695772, -0.296517, 0.130708, -0.358159, -0.325854, 0.674412, -0.526868, -0.511125, 0.557165, -0.499115, -0.025805, 0.017518, -0.108752, -0.203122, 0.264247, -0.212594, -0.133917, -0.235501, -0.094664, 0.068373, 0.065477, 0.114642, 0.117048, 0.111164, 0.375459, 0.115194, 0.107639, 0.13114, 0.096213, 0.111514, 0.097849, 0.121322, 0.111586]"
O=C1c2ccccc2N2C(=O)CCC2(C(=O)O)N1Cc1ccccc1,"[-0.528048, 0.489295, -0.138747, -0.07181, -0.117794, -0.057382, -0.179952, 0.200049, -0.228741, 0.549951, -0.518363, -0.256839, -0.197207, 0.185166, 0.585687, -0.521592, -0.509816, -0.23387, -0.054861, 0.077875, -0.141132, -0.088686, -0.108021, -0.091214, -0.15475, 0.116932, 0.110293, 0.11124, 0.132541, 0.130715, 0.135924, 0.1121, 0.103058, 0.428097, 0.108442, 0.091715, 0.111038, 0.105476, 0.101462, 0.103013, 0.108754]"
COCc1c(C#N)oc2c(Cl)cc(Cl)cc12,"[-0.135361, -0.255422, 0.04665, -0.025809, 0.134409, 0.255773, -0.380899, -0.161921, 0.146935, 0.080628, -0.067459, -0.203893, 0.163317, -0.119298, -0.178874, -0.005803, 0.08152, 0.083629, 0.108524, 0.067641, 0.072038, 0.153419, 0.140255]"
O=C1C=C2O[C@@H](C(O)(C)C)C[C@@]2(O)C[C@H]1CC=C,"[-0.492429, 0.462892, -0.403646, 0.263443, -0.2176, 0.136022, 0.375631, -0.59415, -0.440083, -0.433118, -0.301146, 0.289904, -0.560937, -0.261921, -0.067296, -0.142933, -0.02979, -0.350987, 0.155291, 0.069567, 0.382987, 0.124245, 0.125273, 0.127434, 0.117732, 0.123007, 0.123428, 0.12675, 0.108444, 0.385296, 0.101841, 0.105629, 0.078304, 0.087324, 0.078355, 0.08282, 0.139924, 0.124493]"
Cc1cnn(C(=O)c2cc(C(F)(F)F)nn2C)c1,"[-0.352691, 0.078903, -0.035417, -0.269177, 0.056603, 0.463996, -0.48254, -0.031757, -0.195627, -0.057215, 0.771235, -0.25511, -0.239306, -0.253661, -0.262283, 0.245705, -0.259725, -0.131871, 0.124672, 0.123342, 0.121909, 0.13092, 0.154694, 0.135097, 0.134734, 0.139054, 0.145516]"
COc1cccc(OC)c1OC(C)(C)CC(=O)O,"[-0.130368, -0.227209, 0.165017, -0.229977, -0.071021, -0.227333, 0.172639, -0.213404, -0.134766, 0.038449, -0.294318, 0.416567, -0.437372, -0.429753, -0.417288, 0.715826, -0.526603, -0.55972, 0.096157, 0.08863, 0.100626, 0.129437, 0.108644, 0.129788, 0.086872, 0.096386, 0.102354, 0.136321, 0.128361, 0.120188, 0.13047, 0.123187, 0.124628, 0.135175, 0.137671, 0.415741]"
C=C(CN[C@@H]1C[C@H](C(C)(C)C)CC[C@H]1O)S(C)(=O)=O,"[-0.264073, -0.049833, -0.011507, -0.421723, 0.094874, -0.210245, -0.019435, 0.234589, -0.384323, -0.387176, -0.381787, -0.149804, -0.201168, 0.204351, -0.551256, 1.148869, -0.527837, -0.620788, -0.633718, 0.141017, 0.14866, 0.065377, 0.086237, 0.243894, 0.030794, 0.080126, 0.0807, 0.048488, 0.106125, 0.104009, 0.102911, 0.106125, 0.102341, 0.104286, 0.103446, 0.108659, 0.105166, 0.073866, 0.076812, 0.082668, 0.077207, 0.055269, 0.361984, 0.175979, 0.183736, 0.176105]"
CN1CCN(C(=O)c2nc3c(n2C)CCN(c2ncccn2)C3)CC1,"[-0.228229, -0.184513, -0.057865, -0.049951, -0.16172, 0.42198, -0.551297, 0.110113, -0.411937, 0.079105, 0.057831, 0.012413, -0.217498, -0.200738, -0.014706, -0.185945, 0.474576, -0.446757, 0.157088, -0.259176, 0.156547, -0.445857, -0.056754, -0.047384, -0.049423, 0.097268, 0.098216, 0.077292, 0.050999, 0.081461, 0.071565, 0.089364, 0.119159, 0.122469, 0.120833, 0.09716, 0.107218, 0.08613, 0.079877, 0.094049, 0.129883, 0.08942, 0.084395, 0.09967, 0.076749, 0.092999, 0.054593, 0.079327]"
Clc1c(C)cc2c(c1)N=C1C(=CC=CN1CC)N(C)S2(=O)=O,"[-0.119533, 0.1197, 0.077778, -0.362927, -0.121819, -0.228358, 0.267965, -0.24638, -0.483051, 0.26694, 0.065193, -0.093378, -0.190568, 0.030323, -0.022894, 0.014388, -0.348978, -0.287259, -0.201463, 1.122731, -0.559954, -0.559067, 0.115875, 0.125903, 0.117685, 0.124771, 0.141305, 0.138761, 0.130373, 0.113383, 0.092423, 0.081455, 0.120749, 0.108114, 0.114629, 0.118575, 0.094431, 0.122179]"
CC(=O)N1CCc2c([nH]c3ccccc23)C12C(=O)N(C)c1ccccc12,"[-0.467897, 0.5861, -0.578715, -0.212342, -0.013334, -0.158101, -0.061206, 0.075716, -0.329429, 0.17908, -0.200751, -0.104643, -0.133861, -0.132663, -0.03843, 0.061637, 0.417642, -0.488176, -0.110823, -0.208286, 0.119798, -0.189679, -0.076857, -0.1213, -0.092456, -0.068233, 0.145144, 0.152185, 0.13882, 0.096772, 0.07165, 0.088355, 0.100745, 0.310412, 0.119596, 0.099055, 0.100673, 0.107572, 0.129921, 0.113784, 0.114297, 0.121947, 0.109403, 0.108813, 0.118068]"
O=C(O[C@H](CC1CCCCC1)C)[C@H]1N(C#N)CC1,"[-0.524061, 0.572975, -0.302925, 0.266862, -0.236901, 0.038365, -0.155154, -0.120108, -0.125465, -0.115416, -0.157544, -0.411481, 0.009053, -0.158057, 0.370799, -0.530698, -0.014387, -0.195103, 0.04391, 0.086776, 0.088509, 0.049015, 0.06907, 0.068003, 0.060398, 0.06107, 0.063645, 0.063734, 0.064315, 0.063232, 0.067642, 0.066718, 0.123868, 0.125487, 0.120998, 0.101728, 0.097811, 0.087024, 0.107051, 0.109244]"
Cc1cc(C(C)NC(=O)c2cnc(N)c(Cl)c2)c(C)s1,"[-0.356823, 0.096503, -0.25477, -0.04781, 0.203298, -0.383308, -0.44309, 0.530252, -0.566917, -0.13328, 0.109645, -0.421796, 0.402053, -0.647964, -0.01186, -0.103571, -0.10973, 0.051446, -0.362874, -0.05074, 0.120347, 0.128501, 0.121533, 0.123683, 0.070338, 0.115724, 0.113131, 0.12384, 0.287384, 0.099826, 0.339608, 0.351425, 0.127877, 0.119071, 0.12719, 0.131857]"
CN1CC(C(=O)NCCc2cccs2)CC2OCCC12,"[-0.226916, -0.197821, -0.062871, -0.123522, 0.545155, -0.583286, -0.42206, 0.039532, -0.186032, 0.043221, -0.190273, -0.11921, -0.201576, 0.024908, -0.214878, 0.157782, -0.335257, 0.072407, -0.216535, 0.059475, 0.099439, 0.104614, 0.075832, 0.060147, 0.086988, 0.087294, 0.295928, 0.069027, 0.081496, 0.106531, 0.094752, 0.132142, 0.124444, 0.149462, 0.09842, 0.085793, 0.036331, 0.059633, 0.049855, 0.089359, 0.093679, 0.056592]"
O=C1N(C2CC2)C(c2nnnn2-c2c(C)cccc2C)c2c1cccc2,"[-0.527845, 0.480222, -0.197531, 0.099956, -0.264946, -0.232908, 0.016115, 0.206282, -0.296313, -0.078231, -0.143583, 0.059516, -0.002192, 0.108807, -0.37725, -0.156887, -0.070809, -0.161742, 0.114812, -0.378576, 0.040154, -0.080161, -0.077125, -0.098828, -0.069899, -0.129385, 0.071419, 0.123793, 0.121515, 0.124867, 0.12765, 0.09347, 0.132968, 0.132676, 0.111269, 0.116247, 0.110216, 0.118223, 0.118556, 0.129719, 0.134685, 0.121526, 0.112691, 0.111307, 0.10555]"
COC(=O)c1cccc(Cl)c1Oc1nc(OC)cc(OC)n1,"[-0.129758, -0.255812, 0.597192, -0.502712, -0.134955, -0.090978, -0.084146, -0.122283, 0.056542, -0.074723, 0.200636, -0.25401, 0.5939, -0.564164, 0.48534, -0.211564, -0.123272, -0.470258, 0.486604, -0.210108, -0.117475, -0.567256, 0.112603, 0.10696, 0.103602, 0.119853, 0.119027, 0.129644, 0.103397, 0.103928, 0.107643, 0.175072, 0.10395, 0.106016, 0.101565]"
Clc1c(N2C(=O)C(C#N)=C(C)C2=C)ncc(Cl)c1,"[-0.06099, 0.057172, 0.270061, -0.258682, 0.509385, -0.467008, -0.165833, 0.313601, -0.424956, 0.165222, -0.374716, 0.161169, -0.363604, -0.311466, 0.03734, 0.122471, -0.092931, -0.16078, 0.141385, 0.149163, 0.14931, 0.16949, 0.1617, 0.11614, 0.157357]"
Cc1ccc(C#N)cc1S(=O)(=O)N(C)C(CCO)c1ccccc1,"[-0.395369, 0.20433, -0.14282, -0.064061, 0.048219, 0.274265, -0.434502, -0.088122, -0.160381, 1.125782, -0.558791, -0.583093, -0.303867, -0.222429, 0.104343, -0.216956, 0.127318, -0.553449, 0.055252, -0.129457, -0.093976, -0.101852, -0.090602, -0.150391, 0.128022, 0.145847, 0.127385, 0.129989, 0.127457, 0.144379, 0.100937, 0.105225, 0.119156, 0.049543, 0.099573, 0.098222, 0.034234, 0.042757, 0.371409, 0.106252, 0.105992, 0.101792, 0.104721, 0.10772]"
O=c1n(CC2=NCC(C)(C)CN2)cc(C)c(=O)[nH]1,"[-0.58225, 0.637577, -0.141138, -0.111487, 0.349796, -0.478739, -0.015659, 0.179243, -0.383735, -0.389675, -0.015401, -0.424561, 0.012158, -0.078927, -0.341742, 0.540471, -0.544604, -0.476436, 0.09706, 0.127913, 0.071484, 0.068396, 0.10675, 0.109218, 0.111443, 0.104663, 0.108687, 0.115533, 0.075427, 0.059021, 0.289238, 0.116483, 0.121006, 0.121139, 0.119363, 0.342283]"
CC(=O)c1c(O)ccc(O)c1OCc1ccccc1,"[-0.477973, 0.573259, -0.476057, -0.258342, 0.292114, -0.491846, -0.255977, -0.206571, 0.176483, -0.491913, 0.142605, -0.218156, 0.033407, 0.061197, -0.156359, -0.098089, -0.110545, -0.094569, -0.133775, 0.142908, 0.149314, 0.157812, 0.400082, 0.125779, 0.12872, 0.404718, 0.079933, 0.078524, 0.10644, 0.102174, 0.102496, 0.105288, 0.10692]"
COC(=O)c1cc(-c2cnc(=O)[nH]c2)ccc1Cl,"[-0.124464, -0.259345, 0.587876, -0.511936, -0.099591, -0.133018, 0.070699, -0.106066, 0.162903, -0.465325, 0.670404, -0.589652, -0.349566, 0.105247, -0.112555, -0.138298, 0.132397, -0.107771, 0.106156, 0.115324, 0.106346, 0.12129, 0.098974, 0.343218, 0.123345, 0.121551, 0.131859]"
COCCn1cnc2c1CCNC21CCNCC1,"[-0.137136, -0.251545, 0.027469, -0.075364, -0.022973, 0.060984, -0.445242, 0.039101, 0.046075, -0.193126, 0.026567, -0.47643, 0.236809, -0.244729, 0.030431, -0.447659, 0.023034, -0.222651, 0.104566, 0.082396, 0.07896, 0.058074, 0.075112, 0.100989, 0.08738, 0.109996, 0.085806, 0.089581, 0.037107, 0.074473, 0.238836, 0.080345, 0.087068, 0.065612, 0.057953, 0.228795, 0.051901, 0.062364, 0.084581, 0.084494]"
CN1CCN(c2ncnc3cccc(C(=O)O)c23)CC1,"[-0.232052, -0.175534, -0.056131, -0.043461, -0.174922, 0.338785, -0.426581, 0.268346, -0.43841, 0.241511, -0.154916, -0.062437, -0.110124, -0.055043, 0.648814, -0.55194, -0.54083, -0.110209, -0.054432, -0.046391, 0.071076, 0.095319, 0.095199, 0.08461, 0.062449, 0.066973, 0.079396, 0.081443, 0.125571, 0.116989, 0.124239, 0.424652, 0.080123, 0.089968, 0.060768, 0.077184]"
O=C(OC(C)(C)C)N1C(C)(C)OCC1C(=O)C#CCCCC,"[-0.584895, 0.706789, -0.355909, 0.455048, -0.44039, -0.423357, -0.438862, -0.340039, 0.497167, -0.466019, -0.457083, -0.325083, 0.038437, -0.008939, 0.478693, -0.426826, -0.286029, 0.061475, -0.109681, -0.114525, -0.078429, -0.326348, 0.127438, 0.126005, 0.122305, 0.121968, 0.121347, 0.1215, 0.125303, 0.124545, 0.128156, 0.131726, 0.125947, 0.129987, 0.126422, 0.128442, 0.131514, 0.079362, 0.070747, 0.096452, 0.109892, 0.109556, 0.076526, 0.077903, 0.066423, 0.066342, 0.099534, 0.099677, 0.099785]"
FC(F)(F)C(F)(F)c1c(=O)[nH]c(=O)n([C@H]2O[C@H](CO)[C@H](O)C2)c1,"[-0.223982, 0.625024, -0.202167, -0.216832, 0.386142, -0.186635, -0.182856, -0.328743, 0.574626, -0.531807, -0.464061, 0.648561, -0.538889, -0.18504, 0.308041, -0.337004, 0.115861, 0.052367, -0.524352, 0.216299, -0.582766, -0.28268, 0.107307, 0.353997, 0.063053, 0.051372, 0.065247, 0.053897, 0.382974, 0.041066, 0.358682, 0.119235, 0.126563, 0.137499]"
CC(=O)NC(Nc1cccc(Cl)c1)(C(F)(F)F)C(F)(F)F,"[-0.479162, 0.64173, -0.538808, -0.484947, 0.061215, -0.44522, 0.249569, -0.205644, -0.05196, -0.177289, 0.175949, -0.128022, -0.243976, 0.703754, -0.235874, -0.214716, -0.234249, 0.690651, -0.227643, -0.20766, -0.224477, 0.160862, 0.162944, 0.146601, 0.302272, 0.292729, 0.12551, 0.116277, 0.130434, 0.139153]"
NC1CCC(C2CC(=O)Nc3n[nH]c(C4CCC4)c32)CC1,"[-0.727193, 0.213013, -0.173994, -0.16082, 0.00821, 0.0314, -0.302172, 0.597694, -0.586175, -0.416295, 0.269786, -0.391235, -0.157634, 0.110294, -0.017235, -0.157328, -0.132671, -0.166639, -0.190955, -0.16414, -0.174862, 0.277298, 0.282403, 0.011143, 0.076256, 0.076331, 0.073969, 0.067176, 0.055536, 0.059535, 0.123183, 0.123565, 0.330831, 0.300725, 0.063232, 0.07565, 0.082734, 0.075866, 0.072859, 0.078472, 0.081127, 0.073275, 0.075219, 0.075646, 0.07692]"
S(c1n[nH]c(=O)n1C)CC1OCCc2c1cccc2,"[-0.051414, 0.192533, -0.306101, -0.283685, 0.579385, -0.602586, -0.137488, -0.193635, -0.191078, 0.179625, -0.317776, 0.07123, -0.215967, 0.076764, -0.024388, -0.131184, -0.106048, -0.099581, -0.157026, 0.33495, 0.131186, 0.114791, 0.115933, 0.115287, 0.140104, 0.041428, 0.07117, 0.050961, 0.098199, 0.095863, 0.096096, 0.104602, 0.100675, 0.107174]"
O(c1ccc(CCn2[n+](-c3c(C)c(C)ccc3)nnn2)cc1)C,"[-0.211328, 0.265628, -0.226229, -0.114847, 0.043721, -0.186623, -0.064814, 0.207733, 0.191882, 0.021044, 0.054233, -0.379356, 0.123604, -0.372468, -0.114143, -0.053593, -0.130531, -0.032376, -0.017064, -0.039983, -0.135015, -0.195755, -0.129956, 0.125681, 0.115334, 0.112567, 0.131651, 0.153836, 0.120261, 0.138631, 0.149931, 0.1244, 0.126574, 0.132701, 0.131426, 0.124488, 0.123762, 0.129167, 0.110512, 0.133791, 0.094476, 0.114439, 0.102609]"
C=CCOc1c(I)cc(C(N)=O)cc1OC,"[-0.340823, -0.057268, 0.070221, -0.255546, 0.113499, -0.021367, -0.064475, -0.170601, -0.016402, 0.611331, -0.687928, -0.586166, -0.243049, 0.181729, -0.178148, -0.135839, 0.134861, 0.137012, 0.107665, 0.066762, 0.068856, 0.119866, 0.352702, 0.338871, 0.131868, 0.105845, 0.101779, 0.114747]"
CSc1c(C#N)c(=O)oc2c1c(=O)n(C)c(=O)n2C,"[-0.354729, 0.079795, 0.122755, -0.229763, 0.297097, -0.436193, 0.576606, -0.478837, -0.242382, 0.423981, -0.304522, 0.502397, -0.488998, -0.189156, -0.204342, 0.587084, -0.529505, -0.160221, -0.205196, 0.15292, 0.152085, 0.152316, 0.119791, 0.125304, 0.129912, 0.129383, 0.130198, 0.142219]"
CC(C)CC(CN(C)C)n1c(N)cc(=O)[nH]c1=O,"[-0.363554, 0.129606, -0.358584, -0.233915, 0.130249, -0.095731, -0.130222, -0.225178, -0.225435, -0.281612, 0.470526, -0.638414, -0.552662, 0.604191, -0.604604, -0.504235, 0.656758, -0.576213, 0.107076, 0.105375, 0.088948, 0.040743, 0.104305, 0.101256, 0.104035, 0.096956, 0.094219, 0.045353, 0.090597, 0.070664, 0.078637, 0.097684, 0.093497, 0.077595, 0.096255, 0.098006, 0.325555, 0.359526, 0.170065, 0.352684]"
O=C(O)C1CN(C(=O)C2(S(=O)(=O)c3ccccc3)CC2)CCN1,"[-0.551343, 0.656824, -0.550995, -0.006826, -0.07581, -0.160762, 0.471092, -0.536321, -0.147292, 1.035766, -0.562623, -0.562002, -0.101053, -0.083748, -0.090686, -0.067242, -0.088195, -0.069322, -0.20229, -0.203783, -0.049119, -0.007946, -0.431118, 0.418806, 0.096087, 0.094152, 0.082733, 0.121771, 0.11246, 0.112005, 0.116857, 0.118185, 0.138418, 0.132047, 0.135212, 0.135613, 0.073014, 0.092206, 0.081598, 0.065645, 0.257984]"
CC1=NCCN1C(=O)CCCOc1ccc(Cl)cc1Cl,"[-0.426815, 0.430941, -0.484267, 0.0061, -0.046497, -0.224863, 0.53371, -0.527358, -0.26498, -0.14058, 0.068525, -0.230028, 0.194644, -0.206791, -0.140498, 0.141156, -0.139609, -0.208248, 0.06408, -0.097525, 0.136311, 0.147474, 0.148367, 0.082343, 0.080951, 0.078595, 0.078979, 0.112091, 0.112056, 0.092741, 0.092566, 0.065968, 0.065912, 0.128597, 0.129676, 0.146275]"
Cc1cc(=O)oc2cc(NC(=O)[C@H](N)CCCN=C(N)N)ccc12,"[-0.380475, 0.224764, -0.356738, 0.610537, -0.545363, -0.25808, 0.278263, -0.29979, 0.26422, -0.433318, 0.512559, -0.561419, 0.091579, -0.683823, -0.17811, -0.144371, 0.070712, -0.614771, 0.618815, -0.729764, -0.713107, -0.208684, -0.078364, -0.102475, 0.135733, 0.133754, 0.135635, 0.15503, 0.155657, 0.327948, 0.068392, 0.275921, 0.298251, 0.081967, 0.075906, 0.07841, 0.073306, 0.051702, 0.041811, 0.322789, 0.327526, 0.337216, 0.296825, 0.127257, 0.116169]"
NC1c2cc(Br)ccc2OCC12CC2,"[-0.706125, 0.144611, -0.071435, -0.174838, 0.091924, -0.156918, -0.126503, -0.192738, 0.221675, -0.248165, 0.017421, 0.065886, -0.24925, -0.26238, 0.279556, 0.288469, 0.064254, 0.126768, 0.122993, 0.133263, 0.091459, 0.065799, 0.11775, 0.119273, 0.119252, 0.118]"
Fc1cccc(Cl)c1Oc1ncccc1N1CCNCC1,"[-0.130405, 0.219053, -0.227157, -0.060387, -0.168898, 0.07199, -0.075596, 0.08128, -0.221838, 0.314164, -0.405148, 0.071118, -0.157654, -0.149868, 0.047503, -0.146654, -0.055922, -0.001628, -0.431983, -0.009791, -0.05669, 0.145518, 0.117807, 0.130711, 0.086175, 0.1161, 0.114064, 0.05501, 0.0837, 0.054707, 0.069986, 0.239158, 0.079087, 0.067351, 0.065006, 0.070133]"
O=C(CSc1n[nH]c(=O)n1-c1ccccc1)c1ccccn1,"[-0.426108, 0.438565, -0.269916, -0.025996, 0.215745, -0.308578, -0.268377, 0.597887, -0.585497, -0.21424, 0.191383, -0.167518, -0.083278, -0.101912, -0.081147, -0.174173, 0.117352, -0.131838, -0.036917, -0.122253, 0.093108, -0.329775, 0.154346, 0.150051, 0.335014, 0.130281, 0.108912, 0.103606, 0.109945, 0.116689, 0.129586, 0.119754, 0.12233, 0.092968]"
O=C1N(N2C(=O)c3c(cccc3)C2=O)C(=O)C2(N1)C(C)(C)C2,"[-0.542965, 0.619599, -0.16309, -0.155899, 0.484656, -0.443752, -0.065626, -0.068665, -0.071385, -0.068951, -0.072592, -0.067871, 0.489289, -0.445843, 0.457727, -0.459527, 0.097758, -0.471443, 0.213598, -0.386282, -0.380992, -0.326187, 0.128926, 0.117148, 0.116136, 0.128302, 0.335091, 0.120664, 0.117332, 0.117779, 0.114318, 0.127249, 0.11865, 0.143963, 0.142882]"
CCC(C)NC(=O)c1ccc(NC(=O)N2CCC2(C)C)cc1,"[-0.324205, -0.132876, 0.216599, -0.38915, -0.446338, 0.524296, -0.586075, -0.076156, -0.083004, -0.209632, 0.267359, -0.454481, 0.63656, -0.571302, -0.310876, -0.01748, -0.232761, 0.351927, -0.413164, -0.421763, -0.202013, -0.096771, 0.100772, 0.096961, 0.103056, 0.076258, 0.069308, 0.059062, 0.113857, 0.115457, 0.109683, 0.287234, 0.111526, 0.122835, 0.297448, 0.076148, 0.073348, 0.101694, 0.102256, 0.114909, 0.123267, 0.118507, 0.118675, 0.121034, 0.123223, 0.128759, 0.106029]"
O=S(=O)(CC1CCNCC1)c1cnc2ccccc2n1,"[-0.580223, 1.074073, -0.576298, -0.343888, 0.072815, -0.175967, 0.030367, -0.454968, 0.018416, -0.200256, 0.043337, 0.068802, -0.292561, 0.167049, -0.154319, -0.069863, -0.072663, -0.153487, 0.170671, -0.294425, 0.137225, 0.134484, 0.057876, 0.088568, 0.088561, 0.041576, 0.049002, 0.23952, 0.067699, 0.048542, 0.084429, 0.085053, 0.11326, 0.128638, 0.116289, 0.115977, 0.126691]"
O=C(Cc1ccc2ccccc2c1)C1COCCO1,"[-0.460976, 0.459562, -0.294703, 0.118478, -0.154151, -0.137598, 0.065264, -0.147457, -0.103074, -0.09907, -0.146999, 0.070203, -0.196631, 0.052398, 0.001039, -0.29061, 0.020322, 0.020471, -0.286309, 0.126418, 0.118399, 0.115449, 0.109135, 0.109822, 0.105458, 0.105294, 0.109387, 0.111606, 0.066293, 0.06066, 0.090802, 0.075719, 0.058366, 0.061818, 0.085215]"
CCc1n[nH]c(S(=O)CC(=O)N2C(C)CCCC2C)n1,"[-0.312472, -0.150792, 0.345203, -0.341489, -0.134305, 0.168521, 0.597942, -0.592395, -0.378391, 0.53082, -0.576973, -0.224286, 0.186004, -0.392759, -0.186841, -0.109199, -0.181674, 0.176588, -0.392504, -0.466329, 0.104582, 0.1065, 0.10555, 0.098597, 0.102238, 0.342325, 0.155341, 0.153802, 0.055413, 0.110603, 0.119306, 0.116074, 0.090108, 0.073198, 0.068829, 0.071191, 0.075645, 0.088344, 0.047444, 0.117164, 0.118802, 0.114277]"
Cc1cc(C)c(C(C)NCc2nc(C)no2)c(C)c1,"[-0.366406, 0.162812, -0.243883, 0.126048, -0.364296, -0.088181, 0.180479, -0.397424, -0.452233, -0.075567, 0.403629, -0.524727, 0.412677, -0.409201, -0.316923, -0.088564, 0.123112, -0.371544, -0.243815, 0.113985, 0.115261, 0.113868, 0.106335, 0.118719, 0.112282, 0.117731, 0.049096, 0.111428, 0.108673, 0.117178, 0.240009, 0.117679, 0.089125, 0.147133, 0.150254, 0.14644, 0.119119, 0.114434, 0.119019, 0.106239]"
O=C(O)CCc1ccc(C#Cc2ccccc2CO)cc1,"[-0.567933, 0.709099, -0.570538, -0.276797, -0.155023, 0.11317, -0.152984, -0.1247, 0.120311, -0.131135, -0.128093, 0.073564, -0.12873, -0.107323, -0.091076, -0.1437, 0.043134, 0.08244, -0.536456, -0.12022, -0.155943, 0.424138, 0.125516, 0.130307, 0.091465, 0.091206, 0.114874, 0.115899, 0.114305, 0.104836, 0.10594, 0.115075, 0.056942, 0.057563, 0.375305, 0.111711, 0.113851]"
NCC1CN(C2CCN(C(=O)OCc3ccccc3)C2)C1,"[-0.693844, 0.049493, -0.023535, -0.07255, -0.25418, 0.110471, -0.195711, -0.002529, -0.213626, 0.646923, -0.604595, -0.302166, 0.042181, 0.072322, -0.145132, -0.097027, -0.111945, -0.091167, -0.158531, -0.065327, -0.070557, 0.283351, 0.281942, 0.02691, 0.06459, 0.065536, 0.071044, 0.066842, 0.028356, 0.093654, 0.089365, 0.082565, 0.060371, 0.081387, 0.080734, 0.103534, 0.104012, 0.10283, 0.101125, 0.112106, 0.079307, 0.06788, 0.06439, 0.069203]"
COC(=O)c1c(-c2c(C)cc(C)cc2C)noc1N,"[-0.123945, -0.231236, 0.604825, -0.573751, -0.405762, 0.21769, -0.09533, 0.144452, -0.370735, -0.245189, 0.175585, -0.374132, -0.244894, 0.146379, -0.371578, -0.290492, -0.127804, 0.477563, -0.625054, 0.100355, 0.100564, 0.108585, 0.116633, 0.118829, 0.120323, 0.10945, 0.115985, 0.11576, 0.118094, 0.1106, 0.116623, 0.120361, 0.118595, 0.35785, 0.364801]"
COc1ncccc1CN(C)C(=O)c1ccc(C(F)(F)F)s1,"[-0.127681, -0.222249, 0.360089, -0.430787, 0.105684, -0.188553, -0.065356, -0.072059, -0.046274, -0.120648, -0.227159, 0.476089, -0.52928, -0.080676, -0.12825, -0.088407, -0.235546, 0.787019, -0.253159, -0.257655, -0.237648, 0.154736, 0.100287, 0.107659, 0.097584, 0.085728, 0.119377, 0.120571, 0.089469, 0.09797, 0.119138, 0.099171, 0.107328, 0.138337, 0.145148]"
s1nc(O)c(C(=NO)N)c1Nc1ccc(C)cc1,"[0.103652, -0.531313, 0.464029, -0.481086, -0.307199, 0.407138, -0.349497, -0.380842, -0.694215, 0.183616, -0.346536, 0.201259, -0.167544, -0.148441, 0.15478, -0.375415, -0.143649, -0.178822, 0.418965, 0.383013, 0.335434, 0.322414, 0.299672, 0.12046, 0.112432, 0.120524, 0.117992, 0.118426, 0.114008, 0.126743]"
CCOC(=O)CC1=Nn2c(nnc2C2CCCCC2)SC1,"[-0.364836, 0.125104, -0.286421, 0.635074, -0.53316, -0.35984, 0.300581, -0.269863, 0.043749, 0.149145, -0.299817, -0.292374, 0.229907, -0.035471, -0.141487, -0.118292, -0.122792, -0.119679, -0.135802, -0.004796, -0.240529, 0.116778, 0.116651, 0.119515, 0.065843, 0.066992, 0.143105, 0.156828, 0.070238, 0.072958, 0.079351, 0.065038, 0.067821, 0.064368, 0.060398, 0.068559, 0.063466, 0.075681, 0.074548, 0.152973, 0.140488]"
Cn1c(C(=O)O)cc(N2CCC(N)C2)c1Br,"[-0.209054, 0.044747, -0.058307, 0.613737, -0.569986, -0.553003, -0.259498, 0.069676, -0.202468, -0.015457, -0.20323, 0.211807, -0.725562, -0.084937, 0.032032, -0.056836, 0.118216, 0.120718, 0.109901, 0.424108, 0.149291, 0.063777, 0.081546, 0.090583, 0.078082, 0.012438, 0.285575, 0.286959, 0.068038, 0.077107]"
O=C(OC)[C@H]1[C@@H](c2[nH]c3c(cccc3)c2)C[C@@H]2O[C@H]1CC2,"[-0.535634, 0.586278, -0.241868, -0.129207, -0.206583, -0.007342, 0.180437, -0.350683, 0.170028, 0.025723, -0.146114, -0.139307, -0.112634, -0.204513, -0.316026, -0.23272, 0.211602, -0.351371, 0.187865, -0.196991, -0.198142, 0.106736, 0.112112, 0.103384, 0.113976, 0.077796, 0.31377, 0.109088, 0.100039, 0.100057, 0.117984, 0.130155, 0.090962, 0.087681, 0.051975, 0.055161, 0.079201, 0.088379, 0.085461, 0.083287]"
O=S(=O)(c1ccc(F)cc1)N1CCn2nncc2C1,"[-0.551547, 1.092217, -0.555442, -0.13797, -0.047646, -0.215658, 0.329048, -0.15652, -0.217575, -0.04577, -0.304549, -0.040602, -0.059755, 0.108127, -0.177192, -0.23085, -0.136447, 0.093143, -0.05138, 0.125484, 0.154721, 0.154773, 0.127803, 0.110021, 0.071887, 0.114798, 0.104375, 0.147594, 0.079351, 0.115561]"
O(c1ccc(CC2(O)C3C4C(CC2C4)CC3)cc1)C,"[-0.223226, 0.24977, -0.247183, -0.130169, 0.091901, -0.26292, 0.302708, -0.562783, -0.072874, -0.03011, 0.006913, -0.180738, -0.07948, -0.201016, -0.155438, -0.147313, -0.125221, -0.219277, -0.129252, 0.114927, 0.105469, 0.090949, 0.091305, 0.367023, 0.075512, 0.063597, 0.048559, 0.071386, 0.07463, 0.066836, 0.079231, 0.080653, 0.063575, 0.063622, 0.064016, 0.069754, 0.107872, 0.123565, 0.092802, 0.106473, 0.093953]"
Cc1nc(-c2ccccc2O)n(S(=O)(=O)N(C)C)n1,"[-0.414545, 0.418227, -0.487979, 0.319313, -0.151945, -0.074479, -0.143939, -0.058915, -0.231104, 0.325264, -0.483879, -0.127887, 1.173104, -0.505022, -0.526633, -0.216605, -0.209487, -0.208383, -0.354699, 0.146447, 0.145437, 0.146798, 0.120201, 0.108901, 0.108418, 0.135391, 0.367278, 0.1211, 0.120801, 0.101896, 0.124498, 0.102439, 0.109989]"
CC(C)C(C)NC(=O)CNC(=O)c1c(Br)nn(C)c1N,"[-0.363469, 0.067228, -0.362591, 0.183019, -0.391322, -0.454931, 0.549056, -0.554593, -0.102696, -0.394154, 0.568426, -0.586706, -0.341751, 0.163009, -0.050352, -0.383259, 0.121469, -0.232326, 0.331646, -0.658585, 0.102653, 0.104746, 0.10564, 0.04983, 0.09865, 0.109559, 0.103721, 0.058199, 0.112325, 0.117429, 0.118424, 0.294876, 0.101035, 0.106593, 0.261917, 0.141135, 0.118817, 0.114371, 0.338551, 0.334412]"
Cc1cn(CC(=O)c2cc3ccccc3[nH]2)c(=O)[nH]c1=O,"[-0.343125, -0.090013, 0.024632, -0.125335, -0.147146, 0.402406, -0.473095, 0.042413, -0.237693, 0.008813, -0.130669, -0.138506, -0.086401, -0.205301, 0.191181, -0.296701, 0.644459, -0.6126, -0.478645, 0.544416, -0.578296, 0.128153, 0.11952, 0.119016, 0.136178, 0.129957, 0.136229, 0.15369, 0.121463, 0.111128, 0.11137, 0.135265, 0.328215, 0.355025]"
C=c1[nH]c2ccccc2c1=C1N=CN=C(O)[C@H]1CC(=O)O,"[-0.464272, 0.247188, -0.387914, 0.203003, -0.22723, -0.076521, -0.151032, -0.109413, -0.030088, -0.092045, 0.179391, -0.387749, 0.274573, -0.543215, 0.527362, -0.47007, -0.128925, -0.299124, 0.703059, -0.552051, -0.552686, 0.138497, 0.152961, 0.312383, 0.122932, 0.101417, 0.10252, 0.099483, 0.080878, 0.419016, 0.110544, 0.140147, 0.136931, 0.420053]"
CCn1nccc1-c1nnc(C23CC4CC(CC(C4)C2)C3)o1,"[-0.352752, 0.00172, 0.164537, -0.315031, -0.011456, -0.246686, 0.004672, 0.308674, -0.288876, -0.309229, 0.331683, 0.070086, -0.206201, 0.043133, -0.193, 0.045464, -0.19651, 0.048878, -0.193342, -0.205572, -0.203186, -0.211426, 0.108418, 0.114595, 0.122291, 0.082188, 0.09471, 0.125622, 0.15587, 0.085374, 0.087487, 0.052802, 0.073291, 0.072728, 0.052172, 0.074383, 0.073586, 0.051343, 0.072415, 0.073804, 0.087425, 0.084741, 0.08472, 0.084458]"
COc1cc(Br)c(C2CC2C(C)N)cc1OC,"[-0.128108, -0.185825, 0.149982, -0.273873, 0.054163, -0.123788, 0.047779, -0.067753, -0.256589, -0.090369, 0.244539, -0.383431, -0.722197, -0.248742, 0.156227, -0.193775, -0.125516, 0.100027, 0.097084, 0.109149, 0.128664, 0.092262, 0.114483, 0.116559, 0.081298, 0.007633, 0.112094, 0.099105, 0.107808, 0.279283, 0.285726, 0.138183, 0.093267, 0.090733, 0.09392]"
Nc1c(Oc2ccc(Br)c3cccnc23)nc[nH]c1=O,"[-0.596766, 0.008725, 0.274367, -0.237693, 0.18911, -0.161641, -0.112709, 0.057685, -0.120002, -0.003937, -0.061688, -0.143716, 0.114096, -0.313103, 0.117663, -0.44341, 0.229454, -0.360358, 0.488306, -0.568609, 0.288017, 0.331261, 0.137454, 0.131611, 0.108728, 0.128854, 0.093013, 0.094622, 0.330668]"
Cc1nc(SC(C)C(F)(F)F)n(CC2CCCO2)c1C,"[-0.368369, 0.163557, -0.481042, 0.190248, -0.09521, -0.129026, -0.347275, 0.75714, -0.247907, -0.257281, -0.24038, -0.052094, -0.104698, 0.178793, -0.192504, -0.153379, 0.072586, -0.323171, 0.075966, -0.375671, 0.11665, 0.114004, 0.132241, 0.134131, 0.125365, 0.123607, 0.127933, 0.099641, 0.100377, 0.034564, 0.085736, 0.089265, 0.08676, 0.073402, 0.043143, 0.059755, 0.14101, 0.117526, 0.124605]"
N[C@@H](c1ccc(O)cc1Cl)[C@@H](N)c1c(Cl)cc(O)cc1Cl,"[-0.712397, 0.118509, -0.071644, -0.099502, -0.242919, 0.348248, -0.510281, -0.326463, 0.139598, -0.104624, 0.137165, -0.716361, -0.110239, 0.139828, -0.113734, -0.300512, 0.372069, -0.49509, -0.325871, 0.155031, -0.073721, 0.297781, 0.274226, 0.052895, 0.11446, 0.13672, 0.415415, 0.150776, 0.054596, 0.274675, 0.292366, 0.154911, 0.418227, 0.155861]"
NC1(c2cc3cc(Br)ccc3o2)CC1,"[-0.723164, 0.254929, 0.183002, -0.299756, 0.035025, -0.180057, 0.098562, -0.151514, -0.149573, -0.173824, 0.193688, -0.197849, -0.289641, -0.261652, 0.307311, 0.301548, 0.157117, 0.134236, 0.124679, 0.139505, 0.120054, 0.125317, 0.125152, 0.126904]"
CCOC(=O)C(C)(N)Cc1c(F)c(F)c(F)c(F)c1F,"[-0.36487, 0.118193, -0.260543, 0.543045, -0.524372, 0.229597, -0.399448, -0.717205, -0.223431, -0.08733, 0.146574, -0.105096, 0.063444, -0.095921, 0.102898, -0.090266, 0.065473, -0.096639, 0.14184, -0.108947, 0.115863, 0.117344, 0.11541, 0.068626, 0.067585, 0.117158, 0.120564, 0.123617, 0.295406, 0.298618, 0.111857, 0.110958]"
Cc1ccc2ccccc2c1C(=O)CN1CCNCC1,"[-0.374266, 0.149798, -0.156969, -0.138562, 0.060818, -0.139574, -0.10171, -0.091825, -0.145606, 0.048835, -0.144266, 0.466318, -0.446737, -0.179555, -0.152295, -0.050383, 0.003823, -0.448901, -0.011718, -0.070248, 0.117979, 0.12288, 0.106211, 0.109848, 0.112108, 0.109864, 0.104984, 0.107771, 0.106761, 0.079305, 0.093974, 0.057876, 0.070434, 0.049116, 0.061621, 0.242305, 0.051285, 0.076739, 0.083607, 0.058353]"
CC(=O)Nc1ccc(S(=O)(=O)NNc2cc(F)cc(F)c2)cc1,"[-0.496575, 0.640984, -0.526518, -0.4421, 0.285412, -0.196221, -0.045147, -0.140886, 1.141733, -0.585456, -0.586538, -0.43123, -0.249578, 0.268648, -0.360576, 0.358558, -0.155836, -0.408161, 0.348584, -0.160573, -0.375916, -0.045084, -0.189631, 0.153664, 0.154068, 0.154324, 0.317463, 0.128278, 0.118732, 0.316475, 0.282987, 0.138577, 0.16747, 0.154518, 0.127158, 0.138394]"
Cc1noc(Cl)c1CC(=O)N1CCCC1(C)C,"[-0.381862, 0.238072, -0.280522, -0.082512, 0.185946, -0.019994, -0.102687, -0.25236, 0.517527, -0.586463, -0.230556, -0.008039, -0.144139, -0.194195, 0.324921, -0.41732, -0.424665, 0.141797, 0.143958, 0.136312, 0.132319, 0.107779, 0.067789, 0.078826, 0.078969, 0.087925, 0.086336, 0.094889, 0.123747, 0.1206, 0.113361, 0.114325, 0.121372, 0.108545]"
O=C1N(CCc2ccccc2)/C(=C/c2ccccc2)C(=O)N1C,"[-0.533937, 0.572027, -0.219254, -0.003181, -0.204414, 0.109705, -0.15506, -0.095618, -0.114013, -0.092264, -0.157344, 0.025171, -0.166209, 0.1028, -0.114068, -0.098816, -0.098964, -0.104254, -0.145923, 0.466504, -0.477006, -0.19829, -0.188931, 0.091347, 0.082697, 0.09801, 0.087715, 0.101818, 0.104542, 0.104631, 0.103501, 0.111574, 0.118769, 0.106133, 0.10692, 0.103957, 0.105257, 0.107565, 0.122212, 0.121813, 0.112875]"
COc1cc(C2CC2N)cc(Br)c1O,"[-0.123021, -0.209027, 0.147445, -0.276521, 0.10754, -0.092207, -0.295511, 0.15814, -0.695328, -0.220388, 0.014315, -0.113634, 0.160839, -0.462438, 0.100664, 0.099657, 0.111267, 0.122066, 0.095599, 0.119874, 0.116582, 0.045489, 0.281951, 0.286675, 0.124077, 0.395893]"
Brc1cc2c(cc1)NC(=O)[C@]21C(C)(C)[C@@H]1C(=O)OCC,"[-0.140983, 0.091802, -0.173101, -0.003301, 0.191907, -0.184976, -0.129027, -0.4287, 0.537929, -0.526642, -0.067963, 0.232429, -0.382008, -0.392457, -0.242126, 0.616543, -0.535683, -0.271408, 0.114607, -0.359842, 0.109873, 0.132642, 0.124557, 0.348237, 0.108983, 0.117689, 0.121959, 0.122519, 0.119422, 0.122563, 0.141028, 0.071484, 0.065837, 0.119108, 0.120945, 0.106154]"
CC(=O)C(C)n1c(=O)ccc2cc(C(=O)O)cc(C(F)(F)F)c12,"[-0.476984, 0.506649, -0.450366, 0.049235, -0.384327, -0.182073, 0.502865, -0.495342, -0.244556, -0.047215, 0.007925, -0.087887, -0.082553, 0.643445, -0.556195, -0.540669, -0.050895, -0.237677, 0.758148, -0.245473, -0.225636, -0.246684, 0.190745, 0.142149, 0.161045, 0.152748, 0.089689, 0.122153, 0.126865, 0.125078, 0.155518, 0.135911, 0.130431, 0.424287, 0.129647]"
Cc1cc(Cl)ccc1OC(C)C(=O)NCCCN1CCOCC1,"[-0.35799, 0.078031, -0.215242, 0.137143, -0.15517, -0.146294, -0.209742, 0.182622, -0.244892, 0.110661, -0.378163, 0.488563, -0.56798, -0.405501, 0.046364, -0.193594, -0.034445, -0.219504, -0.071908, 0.043652, -0.308404, 0.050037, -0.06819, 0.120158, 0.121012, 0.121704, 0.128932, 0.129241, 0.124818, 0.076759, 0.125073, 0.128256, 0.128292, 0.291386, 0.080572, 0.069, 0.081744, 0.07816, 0.065561, 0.066874, 0.060796, 0.090228, 0.043927, 0.063949, 0.071269, 0.048613, 0.054557, 0.069064]"
Brc1cc2c(s1)C(CC1CC1)NC2,"[-0.072778, -0.003052, -0.213595, 0.036563, -0.087921, 0.074056, 0.152279, -0.195809, 0.009699, -0.243331, -0.247576, -0.463973, -0.007201, 0.14951, 0.04508, 0.087491, 0.08329, 0.073252, 0.112369, 0.107566, 0.106803, 0.10697, 0.246182, 0.064281, 0.079846]"
NCc1ccc(-n2c(N)nc3cc(F)ccc23)nc1,"[-0.684152, 0.0406, 0.017441, -0.055944, -0.216138, 0.340909, -0.183769, 0.532116, -0.669984, -0.570232, 0.199138, -0.309232, 0.290961, -0.170368, -0.257546, -0.150174, 0.060882, -0.381568, 0.045424, 0.286492, 0.286888, 0.043658, 0.072511, 0.114012, 0.132503, 0.325147, 0.355728, 0.155621, 0.138074, 0.117368, 0.093633]"
COC(=O)C1(N)CC(C)(C)Oc2c(Cl)cccc21,"[-0.134523, -0.209057, 0.526926, -0.542745, 0.181739, -0.72562, -0.280289, 0.39902, -0.426984, -0.434378, -0.29691, 0.168559, 0.046977, -0.120581, -0.149031, -0.108598, -0.118059, -0.069635, 0.118437, 0.109317, 0.110512, 0.308133, 0.301483, 0.111415, 0.115742, 0.124336, 0.12792, 0.123142, 0.132749, 0.12449, 0.122181, 0.130618, 0.116252, 0.11646]"
O=C1OCC=C1CCC1=C(CO)CC[C@@H]2[C@@](CO)(C)C(=O)CC[C@@]12C,"[-0.520217, 0.548828, -0.300022, 0.044856, -0.140129, -0.038611, -0.141302, -0.163713, 0.000106, -0.004915, 0.093295, -0.54114, -0.162691, -0.15866, -0.057007, 0.000555, 0.08267, -0.560313, -0.366269, 0.461716, -0.477281, -0.249281, -0.167328, 0.120272, -0.378035, 0.099651, 0.099558, 0.141582, 0.086898, 0.089229, 0.082883, 0.07427, 0.038847, 0.05149, 0.363921, 0.081277, 0.081854, 0.078073, 0.075372, 0.058977, 0.074425, 0.041463, 0.358755, 0.113993, 0.120045, 0.114232, 0.117907, 0.124308, 0.079495, 0.081434, 0.121376, 0.107158, 0.116149]"
CCOC(=O)C1=C(CN2CCCC(C(F)(F)F)C2)NC(=O)NC1,"[-0.362704, 0.12264, -0.288407, 0.569418, -0.560941, -0.28468, 0.263136, -0.11718, -0.196656, -0.031671, -0.139201, -0.134147, -0.196859, 0.754381, -0.250658, -0.252128, -0.258646, -0.034997, -0.429029, 0.690101, -0.631052, -0.450957, 0.061007, 0.112902, 0.115092, 0.115823, 0.064211, 0.061593, 0.084777, 0.107319, 0.078634, 0.062831, 0.075329, 0.087039, 0.083395, 0.085014, 0.115143, 0.075708, 0.062655, 0.308122, 0.331644, 0.068359, 0.063641]"
S(c1nncc2[nH]cnc12)Cc1ccc([N+]([O-])=O)cc1,"[-0.036326, 0.110353, -0.225037, -0.184627, -0.053768, 0.135475, -0.293503, 0.214669, -0.407791, 0.083239, -0.200975, 0.14099, -0.128141, -0.107441, 0.050244, 0.5848, -0.39603, -0.395464, -0.107706, -0.125747, 0.119956, 0.339881, 0.12058, 0.122106, 0.121458, 0.128452, 0.13265, 0.132714, 0.124991]"
O=C(c1ccco1)N1[C@H]2CC[C@@H]1Cc1nc3ccccc3c(=O)n1C2,"[-0.558124, 0.435118, 0.07041, -0.181061, -0.198083, 0.042228, -0.125236, -0.234119, 0.117412, -0.172322, -0.175553, 0.138367, -0.28983, 0.390301, -0.49533, 0.237847, -0.166301, -0.06307, -0.107219, -0.078656, -0.136896, 0.485602, -0.534369, -0.174628, -0.077764, 0.159882, 0.149667, 0.12069, 0.08011, 0.090756, 0.093091, 0.090581, 0.09123, 0.06752, 0.117994, 0.125663, 0.121028, 0.107963, 0.108856, 0.114414, 0.098154, 0.113676]"
CC1(C)CC(=O)CC(C)(C)N1C(=O)COc1ccccc1C#N,"[-0.421795, 0.341496, -0.42382, -0.348317, 0.538378, -0.497277, -0.354132, 0.348849, -0.419495, -0.41883, -0.317123, 0.509168, -0.504002, -0.075132, -0.195238, 0.250683, -0.236281, -0.037013, -0.135625, -0.080236, -0.066064, 0.297051, -0.450488, 0.131303, 0.117741, 0.131431, 0.127862, 0.12213, 0.124433, 0.136678, 0.133922, 0.134406, 0.136374, 0.130722, 0.122734, 0.112577, 0.119913, 0.133378, 0.118985, 0.080362, 0.097126, 0.129359, 0.114337, 0.116364, 0.123103]"
CN(C)Cc1c(C(=O)c2ccc(F)cc2)c(=O)n(C)c(=O)n1C,"[-0.226636, -0.10573, -0.23114, -0.109522, 0.240422, -0.337034, 0.441145, -0.462524, -0.050785, -0.062376, -0.229095, 0.316597, -0.165509, -0.232928, -0.057966, 0.495361, -0.51317, -0.176903, -0.202757, 0.561518, -0.550931, -0.098153, -0.218226, 0.097157, 0.08267, 0.102675, 0.09101, 0.096573, 0.097089, 0.095538, 0.092215, 0.107894, 0.142533, 0.14459, 0.113912, 0.12207, 0.122747, 0.11648, 0.114338, 0.106385, 0.130464]"
N#Cc1c(-c2cc(Br)cs2)coc1N,"[-0.477395, 0.307016, -0.249833, -0.013062, 0.017288, -0.213141, 0.102269, -0.107465, -0.254372, 0.128339, -0.039751, -0.177996, 0.450532, -0.664638, 0.145157, 0.174368, 0.132777, 0.365685, 0.374219]"
O=C(O)c1ccc(O)c(NC(=O)C2CCCC2)c1O,"[-0.542983, 0.648991, -0.528666, -0.273662, -0.046896, -0.275525, 0.290581, -0.462803, -0.008112, -0.408207, 0.545994, -0.553117, -0.09544, -0.143458, -0.111259, -0.115846, -0.137667, 0.299164, -0.451786, 0.409654, 0.103533, 0.133804, 0.407153, 0.299346, 0.083562, 0.077541, 0.069657, 0.060595, 0.064872, 0.059555, 0.064267, 0.071374, 0.078481, 0.387304]"
S1C(NCCc2ccc(OC)cc2)=NCC1C,"[-0.190597, 0.344501, -0.398371, 0.027798, -0.189006, 0.074349, -0.130307, -0.244608, 0.256218, -0.221905, -0.128173, -0.216063, -0.133413, -0.499745, 0.009213, 0.090304, -0.37248, 0.289089, 0.056722, 0.068517, 0.090703, 0.092286, 0.110811, 0.119335, 0.094292, 0.108319, 0.093677, 0.128762, 0.111013, 0.074262, 0.073503, 0.067265, 0.111806, 0.11739, 0.114535]"
O=C1O[C@H]2[C@@]34O[C@]3(C)C=C[C@H](O)[C@@]4(C)CC[C@@H]2C1=C,"[-0.509253, 0.561311, -0.282629, 0.107777, 0.087117, -0.330106, 0.289888, -0.414124, -0.18015, -0.156402, 0.212609, -0.55684, 0.056419, -0.380987, -0.179722, -0.144753, -0.057475, -0.032505, -0.271593, 0.077182, 0.133807, 0.120291, 0.12524, 0.118059, 0.114388, 0.058131, 0.37356, 0.105457, 0.107324, 0.126955, 0.080806, 0.088118, 0.081074, 0.082877, 0.086034, 0.15203, 0.150087]"
Cc1cc(-c2nnc(CN3c4ccccc4SCC3C)o2)c(C)o1,"[-0.401748, 0.287288, -0.30444, -0.164747, 0.370618, -0.306216, -0.308068, 0.331412, -0.124674, -0.208534, 0.123141, -0.16548, -0.101143, -0.104762, -0.134017, -0.014715, -0.074722, -0.212711, 0.174801, -0.391835, -0.211533, 0.289431, -0.413863, -0.208167, 0.132181, 0.135461, 0.14142, 0.150475, 0.107958, 0.118979, 0.117989, 0.104435, 0.104056, 0.113293, 0.096785, 0.122986, 0.060622, 0.116283, 0.111095, 0.11881, 0.142197, 0.137998, 0.141661]"
CCO[C@@H]1OC(C(=O)O)=C[C@H](C2CC2)[C@H]1CCCO,"[-0.374239, 0.12262, -0.319871, 0.330604, -0.271515, 0.078442, 0.619365, -0.49716, -0.533436, -0.266386, 0.025382, -0.023321, -0.244384, -0.242373, -0.100318, -0.147923, -0.184824, 0.126975, -0.568116, 0.114914, 0.109224, 0.107061, 0.047701, 0.052693, 0.029698, 0.413133, 0.131135, 0.074233, 0.082207, 0.111768, 0.113233, 0.111544, 0.110025, 0.083689, 0.079359, 0.074463, 0.079913, 0.08046, 0.033741, 0.061817, 0.368469]"
Fc1ccccc1C1CC(c2cccs2)Nc2nnnn21,"[-0.155964, 0.259521, -0.22739, -0.061419, -0.11277, -0.104843, -0.079291, 0.103436, -0.241583, 0.163305, -0.039451, -0.172493, -0.113514, -0.19278, 0.071496, -0.427486, 0.396926, -0.402643, -0.077059, -0.171317, -0.012847, 0.142653, 0.112476, 0.112612, 0.115525, 0.080468, 0.127878, 0.103817, 0.070732, 0.133061, 0.125558, 0.155031, 0.318353]"
Cc1csc(=O)n1CCn1cnc(C#N)c1C#N,"[-0.382233, 0.221789, -0.323578, 0.00144, 0.416149, -0.503294, -0.165111, -0.029751, -0.079243, 0.012679, 0.140357, -0.365052, 0.109436, 0.273794, -0.388475, 0.008468, 0.247582, -0.370534, 0.152002, 0.138617, 0.109675, 0.178784, 0.113045, 0.097345, 0.120312, 0.124111, 0.141688]"
Cc1cccc(C)c1OCC(O)CN(C)S(=O)(=O)O,"[-0.363872, 0.070226, -0.166068, -0.109107, -0.164358, 0.066853, -0.359788, 0.114123, -0.269994, 0.009468, 0.199565, -0.564566, -0.104939, -0.263561, -0.203731, 1.325036, -0.601635, -0.556177, -0.627965, 0.118655, 0.116121, 0.119877, 0.107194, 0.100822, 0.106491, 0.118247, 0.115638, 0.120149, 0.072781, 0.070621, 0.039382, 0.36056, 0.0958, 0.099308, 0.121624, 0.103201, 0.121473, 0.462546]"
COC(=O)[C@@H](NS(=O)(=O)C=Cc1ccccc1)C(C)(C)C,"[-0.122349, -0.243758, 0.560712, -0.515005, -0.018885, -0.546162, 1.206164, -0.582992, -0.577469, -0.319768, -0.020911, 0.088363, -0.134073, -0.095981, -0.091118, -0.09345, -0.135853, 0.233553, -0.382595, -0.391055, -0.3958, 0.102126, 0.109634, 0.107319, 0.09832, 0.309052, 0.169409, 0.124415, 0.11274, 0.1105, 0.107553, 0.107446, 0.112338, 0.104106, 0.115055, 0.107261, 0.119954, 0.110738, 0.113726, 0.107342, 0.112794, 0.116606]"
O=C1O[C@@H]2[C@@H](C1=C)[C@H](O)[C@]1(C)[C@@H](OC(=O)C)CC[C@H]1[C@H](C)C2,"[-0.528016, 0.568227, -0.306393, 0.187171, -0.148848, -0.017802, -0.277658, 0.189294, -0.545291, 0.054658, -0.383275, 0.166418, -0.30631, 0.681852, -0.56798, -0.495107, -0.194453, -0.153909, -0.048098, 0.055422, -0.362166, -0.231538, 0.056235, 0.098054, 0.142528, 0.155678, 0.035765, 0.362989, 0.101159, 0.113832, 0.116303, 0.059227, 0.155333, 0.156263, 0.148721, 0.089839, 0.091681, 0.081718, 0.078438, 0.059845, 0.055318, 0.102337, 0.107346, 0.106455, 0.092886, 0.09585]"
COC(=O)C(Sc1nnc(Cn2cncn2)o1)C(C)C,"[-0.126815, -0.246954, 0.582272, -0.502135, -0.16393, 0.009291, 0.294028, -0.286315, -0.272342, 0.340398, -0.141237, 0.140595, 0.097474, -0.418741, 0.146515, -0.338747, -0.217075, 0.124693, -0.376109, -0.367626, 0.115507, 0.105928, 0.108267, 0.122428, 0.154361, 0.134896, 0.13145, 0.124545, 0.065743, 0.101833, 0.112173, 0.11491, 0.114863, 0.107341, 0.10852]"
COCc1nc(C)c(C(=O)Nc2ncccc2O)s1,"[-0.138137, -0.24513, -0.001044, 0.163308, -0.406168, 0.279257, -0.387721, -0.241412, 0.583702, -0.498569, -0.426153, 0.286917, -0.358941, 0.055322, -0.145236, -0.198784, 0.189797, -0.479768, 0.052645, 0.086813, 0.081093, 0.107017, 0.096599, 0.088706, 0.130324, 0.134115, 0.136149, 0.301297, 0.088908, 0.120677, 0.136371, 0.408046]"
S1C(=O)NC(=O)C1Cc1cc2c(cc1)OC(CC)(CC)CC2,"[-0.106975, 0.519081, -0.481896, -0.468632, 0.581537, -0.51185, -0.104393, -0.179983, 0.072603, -0.19509, -0.005817, 0.213228, -0.204684, -0.144036, -0.305123, 0.291889, -0.160815, -0.317599, -0.162926, -0.318861, -0.218785, -0.142377, 0.366386, 0.12773, 0.100594, 0.104578, 0.115455, 0.126387, 0.10305, 0.082169, 0.081206, 0.099307, 0.102732, 0.104232, 0.083238, 0.085249, 0.09917, 0.098852, 0.105615, 0.096412, 0.095173, 0.082244, 0.091727]"
CCS(=O)(=O)N1CCCCCC1c1sccc1C,"[-0.29982, -0.253614, 1.126235, -0.578395, -0.586417, -0.338299, 0.000696, -0.132623, -0.124658, -0.12086, -0.169633, 0.131461, -0.091115, 0.054374, -0.2033, -0.180762, 0.094736, -0.350313, 0.116786, 0.119858, 0.116876, 0.134832, 0.133765, 0.048691, 0.083238, 0.072502, 0.079457, 0.063776, 0.069023, 0.069933, 0.069655, 0.083968, 0.086148, 0.054053, 0.147873, 0.124118, 0.119863, 0.112821, 0.115071]"
O1[C@H](CO)[C@@H](O)[C@](O)(C)[C@H]1n1c2c(nc1)C(NCCO)=NCN2,"[-0.320812, 0.115506, 0.05647, -0.542946, 0.111372, -0.548107, 0.246889, -0.534847, -0.415241, 0.192482, -0.126243, 0.234154, -0.082355, -0.40882, 0.086915, 0.361653, -0.385707, -0.01697, 0.102353, -0.568565, -0.534122, 0.186717, -0.444647, 0.058169, 0.059585, 0.076387, 0.384223, 0.062491, 0.38487, 0.37751, 0.128293, 0.132353, 0.133198, 0.069265, 0.113314, 0.298018, 0.075756, 0.078872, 0.057644, 0.03884, 0.327763, 0.068853, 0.036419, 0.273049]"
N#Cc1c(C(F)(F)F)cc(=O)n2c1[nH]c1ccccc21,"[-0.444999, 0.274545, -0.16138, -0.056147, 0.759183, -0.240191, -0.240994, -0.234735, -0.291851, 0.531407, -0.517628, -0.152498, 0.328524, -0.323364, 0.158526, -0.180412, -0.079854, -0.099422, -0.146373, 0.10898, 0.158886, 0.348593, 0.135764, 0.112437, 0.117091, 0.135913]"
O=C1CCCN1c1ccn(-c2ccc(S(=O)(=O)O)cc2)n1,"[-0.534762, 0.540587, -0.267543, -0.124332, -0.00241, -0.188036, 0.295635, -0.292608, -0.050253, 0.129531, 0.18472, -0.177265, -0.052134, -0.143198, 1.271991, -0.604504, -0.586138, -0.651178, -0.047794, -0.163085, -0.389115, 0.122283, 0.12275, 0.086591, 0.085619, 0.073961, 0.076126, 0.161986, 0.135036, 0.134824, 0.129881, 0.461055, 0.13122, 0.130559]"
Clc1cc2c(cc1)OC1(C2=O)C(OC)=CC(=O)C(OC)=C1,"[-0.134729, 0.123641, -0.11173, -0.141077, 0.261795, -0.179063, -0.096949, -0.245635, 0.124957, 0.385548, -0.418629, 0.249266, -0.167019, -0.128387, -0.389933, 0.416235, -0.450416, 0.149179, -0.177914, -0.133594, -0.295422, 0.14101, 0.146175, 0.132876, 0.112105, 0.10747, 0.119329, 0.152457, 0.094446, 0.099849, 0.102595, 0.151565]"
Clc1nc2c(nc1C#Cc1cc(OC)ccc1)nccc2,"[-0.078491, 0.233486, -0.337852, 0.1406, 0.287769, -0.335644, 0.225616, -0.167363, -0.032701, 0.138504, -0.2356, 0.267252, -0.210296, -0.135434, -0.224263, -0.058523, -0.159596, -0.371621, 0.127694, -0.1317, -0.095497, 0.142316, 0.09782, 0.097472, 0.112897, 0.121311, 0.111749, 0.114519, 0.091523, 0.128961, 0.135093]"
CC(=O)C1(OCc2ccccc2F)CCNCC1,"[-0.459179, 0.460277, -0.473796, 0.1794, -0.303951, 0.043853, -0.05547, -0.11894, -0.125414, -0.065824, -0.233955, 0.259602, -0.147497, -0.229895, 0.035915, -0.459566, 0.025746, -0.245294, 0.145288, 0.157021, 0.129658, 0.06809, 0.074079, 0.113794, 0.108232, 0.107742, 0.140619, 0.091375, 0.101083, 0.065025, 0.06392, 0.240074, 0.062397, 0.058037, 0.089706, 0.097849]"
CNC(=O)C1(N)c2ccccc2C=Cc2ccccc21,"[-0.166522, -0.356354, 0.489763, -0.590589, 0.141927, -0.720716, -0.018747, -0.135254, -0.097905, -0.101804, -0.143579, 0.072574, -0.144975, -0.129387, 0.065837, -0.143677, -0.105292, -0.098469, -0.135504, 0.001575, 0.099824, 0.091444, 0.112383, 0.322896, 0.293009, 0.28797, 0.105012, 0.112443, 0.112328, 0.112495, 0.113484, 0.110779, 0.111858, 0.112294, 0.111954, 0.106927]"
O=C(Nc1c(C)cccc1C)C(NC=O)c1cc(OC)c(O)cc1,"[-0.523473, 0.518249, -0.407925, 0.099433, 0.099099, -0.367098, -0.167606, -0.094024, -0.172054, 0.087096, -0.365177, -0.000711, -0.393346, 0.440205, -0.550516, 0.024536, -0.264494, 0.162173, -0.196973, -0.121998, 0.201837, -0.485963, -0.22243, -0.137346, 0.289161, 0.117782, 0.110171, 0.12572, 0.106744, 0.104531, 0.107717, 0.117543, 0.123508, 0.118244, 0.088968, 0.305954, 0.052211, 0.130226, 0.097077, 0.097326, 0.094313, 0.408055, 0.130178, 0.113081]"
O=c1n(CN2CCC3(CC2)OCCO3)nc(O)n1-c1ccccc1,"[-0.533976, 0.552288, -0.108956, 0.060242, -0.217009, -0.013687, -0.286783, 0.466713, -0.273255, -0.008424, -0.338253, 0.040933, 0.042205, -0.359571, -0.48682, 0.515598, -0.47176, -0.26219, 0.217993, -0.176818, -0.076903, -0.110912, -0.082562, -0.180949, 0.094123, 0.077072, 0.067979, 0.071983, 0.101282, 0.100298, 0.099221, 0.102736, 0.055729, 0.071036, 0.057355, 0.070816, 0.058421, 0.067663, 0.434587, 0.124786, 0.105649, 0.102432, 0.106905, 0.12278]"
COc1cccc(CNC(=O)c2cc3c(s2)N(C)CCC3)c1OC,"[-0.131288, -0.19031, 0.149574, -0.237093, -0.095411, -0.170501, -0.014735, 0.010459, -0.420408, 0.537729, -0.570914, -0.153102, -0.171951, -0.031659, 0.05803, 0.021898, -0.106857, -0.227789, -0.020929, -0.149758, -0.135553, 0.08908, -0.187057, -0.131731, 0.097262, 0.108057, 0.097456, 0.121251, 0.106625, 0.112806, 0.074588, 0.097776, 0.270594, 0.123209, 0.109191, 0.115288, 0.093774, 0.062626, 0.078032, 0.085559, 0.083741, 0.084859, 0.077114, 0.095624, 0.090968, 0.09387]"
CC1(N2CCCCC2)COc2ccc(Br)cc2C1O,"[-0.415029, 0.149644, -0.252711, -0.021226, -0.152973, -0.11845, -0.138234, -0.026302, -0.020614, -0.232617, 0.219001, -0.190611, -0.125742, 0.090082, -0.156166, -0.155241, -0.083555, 0.158136, -0.524948, 0.12859, 0.116836, 0.12179, 0.055433, 0.066906, 0.076072, 0.066888, 0.064438, 0.065723, 0.07565, 0.077662, 0.041554, 0.063403, 0.088244, 0.072147, 0.133741, 0.123021, 0.126371, 0.064193, 0.368897]"
N#CCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1,"[-0.466212, 0.339296, -0.18525, -0.059966, 0.240893, -0.135054, -0.274171, 0.257819, -0.020182, -0.074165, -0.239001, 0.275545, -0.231122, 0.026756, 0.065681, -0.140675, -0.09483, -0.102181, -0.093101, -0.153394, -0.209753, -0.085758, -0.3503, 0.147276, 0.143353, 0.12449, 0.120755, 0.114981, 0.125795, 0.076831, 0.077089, 0.111621, 0.105888, 0.10105, 0.102694, 0.109087, 0.13734, 0.110875]"
SC1=N/C(=C/C2C(=O)N(c3ccccc3)N=C2C)C(=O)N1,"[-0.148009, 0.380971, -0.499219, 0.063716, -0.060307, -0.191532, 0.480787, -0.485277, -0.034035, 0.175557, -0.194461, -0.07895, -0.127476, -0.077445, -0.187641, -0.290402, 0.286687, -0.412582, 0.526017, -0.495556, -0.443536, 0.198154, 0.132068, 0.149715, 0.125763, 0.106576, 0.103755, 0.107281, 0.111874, 0.138938, 0.146155, 0.141968, 0.350447]"
CN(C)c1ccc(C2(C(=O)O)CCCCC2)s1,"[-0.21743, -0.07686, -0.222617, 0.111872, -0.277336, -0.14095, -0.035398, -0.002024, 0.637592, -0.555855, -0.550919, -0.160437, -0.12202, -0.121686, -0.122461, -0.160075, -0.029721, 0.109183, 0.112334, 0.091982, 0.091313, 0.104268, 0.114982, 0.129461, 0.127452, 0.426292, 0.079325, 0.082976, 0.072662, 0.065752, 0.065397, 0.064935, 0.068273, 0.071245, 0.08081, 0.087685]"
CC1=NC(c2ccccc2Br)C(O)=C1CN,"[-0.394959, 0.315468, -0.497987, 0.024853, 0.023069, -0.140715, -0.093342, -0.077448, -0.140457, 0.075866, -0.105045, 0.23147, -0.439426, -0.221577, 0.0795, -0.691469, 0.136357, 0.133121, 0.131841, 0.105791, 0.114575, 0.109176, 0.113499, 0.122559, 0.395767, 0.065171, 0.06753, 0.279769, 0.277042]"
Cc1ncc(C2CNC(C3CCCCC3)C2)s1,"[-0.395751, 0.262188, -0.386838, -0.059078, -0.019797, 0.001737, -0.018178, -0.461551, 0.134598, -0.018839, -0.158725, -0.120971, -0.123491, -0.125316, -0.156131, -0.221324, -0.031593, 0.137496, 0.146152, 0.136515, 0.119902, 0.074645, 0.052897, 0.075668, 0.238114, 0.036332, 0.051578, 0.070871, 0.07366, 0.062888, 0.064892, 0.06093, 0.066371, 0.065298, 0.063623, 0.066101, 0.072241, 0.08442, 0.078465]"
Cc1cc(C)c(C(C)(NCC(F)(F)F)C(N)=O)c(C)c1,"[-0.371978, 0.169811, -0.243345, 0.135884, -0.371451, -0.098469, 0.154278, -0.404816, -0.378769, -0.201005, 0.762473, -0.250643, -0.273737, -0.247055, 0.550786, -0.677977, -0.579268, 0.131068, -0.378062, -0.244951, 0.116903, 0.115409, 0.114771, 0.110377, 0.108815, 0.106753, 0.115644, 0.114835, 0.13697, 0.127122, 0.263434, 0.113057, 0.127615, 0.349036, 0.338016, 0.105538, 0.118904, 0.125282, 0.108746]"
COc1ccc(COC2CC3C(CC2=O)C3(C)C)cc1,"[-0.129812, -0.220518, 0.259043, -0.243306, -0.11893, 0.022632, 0.015656, -0.278459, 0.08286, -0.185278, -0.126747, -0.115874, -0.257711, 0.445356, -0.481214, 0.200865, -0.378322, -0.377667, -0.110494, -0.215464, 0.109123, 0.095294, 0.094348, 0.119368, 0.110953, 0.065263, 0.076777, 0.05347, 0.096796, 0.076972, 0.090934, 0.089878, 0.12115, 0.109607, 0.109101, 0.113094, 0.112814, 0.110346, 0.108471, 0.112395, 0.110676, 0.126557]"
Clc1c(C)cc(S(=O)(=O)NC2=NCCCN2)c(S)c1,"[-0.095583, 0.119972, 0.106665, -0.371292, -0.112323, -0.172131, 1.204748, -0.567581, -0.564932, -0.609791, 0.535495, -0.525629, 0.050893, -0.190016, 0.046743, -0.459557, 0.126037, -0.203635, -0.192226, 0.132363, 0.123925, 0.127092, 0.136953, 0.327015, 0.063579, 0.056273, 0.085239, 0.089194, 0.065613, 0.055265, 0.287079, 0.181253, 0.143296]"
C=CCN[C@@H](C#N)c1cc(Cl)c2c(c1)OCCCO2,"[-0.339487, -0.047891, 0.010045, -0.427099, 0.097476, 0.265716, -0.442679, 0.077645, -0.237791, 0.08094, -0.098836, 0.07214, 0.189576, -0.247925, -0.233312, 0.067936, -0.211779, 0.070038, -0.258694, 0.136867, 0.13346, 0.097323, 0.059175, 0.076459, 0.26021, 0.10751, 0.127492, 0.132534, 0.071139, 0.076666, 0.103915, 0.096232, 0.076649, 0.058349]"
Br/C(c1cc2c(cc1)OCO2)=C\OC,"[-0.136645, -0.036217, 0.055805, -0.241912, 0.163624, 0.159243, -0.194434, -0.144132, -0.255806, 0.222806, -0.254661, 0.00624, -0.166253, -0.138454, 0.14332, 0.137704, 0.110998, 0.075433, 0.075, 0.115128, 0.09654, 0.094266, 0.112407]"
CCOC(=O)c1nc(C)n(N)c1-c1ccccc1F,"[-0.365763, 0.124875, -0.276565, 0.564032, -0.553946, -0.059039, -0.457124, 0.30278, -0.411261, 0.096899, -0.524401, 0.045091, -0.07555, -0.092764, -0.123304, -0.056715, -0.226504, 0.26926, -0.155468, 0.116017, 0.112289, 0.11521, 0.062819, 0.06397, 0.133401, 0.135374, 0.158782, 0.294348, 0.29718, 0.120159, 0.111289, 0.111732, 0.142897]"
ClC(C(=O)Nc1ccccc1)C(=O)c1ccccc1,"[-0.102728, -0.137301, 0.548855, -0.523887, -0.441213, 0.213076, -0.187388, -0.077014, -0.1061, -0.076728, -0.182643, 0.45582, -0.418526, -0.033987, -0.117974, -0.092604, -0.098735, -0.088807, -0.118002, 0.13229, 0.326912, 0.126134, 0.108402, 0.108119, 0.108774, 0.125709, 0.107625, 0.108587, 0.105175, 0.107613, 0.120547]"
O1c2c(cccc2)OCC1(OCCO)C1=NCCN1,"[-0.29857, 0.155358, 0.145399, -0.196453, -0.108018, -0.115006, -0.194999, -0.206227, -0.054466, 0.329759, -0.319465, 0.030665, 0.088511, -0.55735, 0.268934, -0.437793, 0.002718, -0.002731, -0.408641, 0.135623, 0.106345, 0.105838, 0.134808, 0.111524, 0.091877, 0.073064, 0.074316, 0.067937, 0.053867, 0.319598, 0.07969, 0.080523, 0.069164, 0.076865, 0.297337]"
O=C1OC2C3C1c1c(occ1)CC3C1(C)C(O)(C(C)(C)CCC1O)C2,"[-0.504719, 0.598928, -0.332958, 0.181912, -0.100704, -0.145043, -0.03948, 0.17073, -0.161863, 0.008907, -0.247997, -0.215031, -0.019017, 0.002502, -0.392974, 0.257781, -0.544788, 0.153317, -0.379513, -0.38172, -0.169647, -0.207643, 0.21202, -0.573381, -0.282739, 0.048476, 0.080768, 0.11945, 0.115006, 0.149696, 0.098482, 0.103362, 0.06007, 0.106099, 0.123786, 0.113759, 0.386684, 0.110829, 0.109108, 0.101517, 0.102695, 0.115854, 0.11636, 0.083559, 0.076533, 0.079649, 0.089076, 0.047232, 0.356107, 0.109424, 0.109536]"
O=C(O)CCc1c(C(F)(F)F)oc2c1CCCC2,"[-0.561039, 0.70942, -0.569715, -0.280175, -0.125282, 0.015397, -0.11009, 0.757529, -0.237823, -0.258906, -0.253907, -0.161812, 0.192389, -0.092673, -0.129768, -0.126117, -0.114245, -0.196488, 0.422283, 0.129471, 0.131003, 0.095467, 0.096072, 0.087177, 0.0786, 0.076003, 0.074077, 0.072935, 0.077346, 0.105476, 0.097393]"
CC(c1cccc(S(N)(=O)=O)c1)N(C)c1nc2ccccc2o1,"[-0.392273, 0.135658, 0.050511, -0.104891, -0.078377, -0.081438, -0.111392, 1.229529, -0.807425, -0.598442, -0.59913, -0.120908, -0.179865, -0.21159, 0.485108, -0.5451, 0.147387, -0.168718, -0.114384, -0.113228, -0.195951, 0.165357, -0.244296, 0.119726, 0.13126, 0.127678, 0.073653, 0.12116, 0.117858, 0.125567, 0.359882, 0.360722, 0.113708, 0.110795, 0.103093, 0.12042, 0.12413, 0.104786, 0.104236, 0.135188]"
O=C(CNc1ccccc1)CN1CCN(c2ccccc2)CC1,"[-0.467892, 0.467986, -0.116725, -0.398211, 0.228442, -0.197164, -0.071068, -0.13814, -0.076456, -0.215943, -0.168378, -0.176706, -0.06149, -0.046883, -0.186614, 0.188048, -0.216268, -0.078309, -0.150171, -0.083126, -0.206585, -0.054575, -0.057528, 0.090293, 0.105657, 0.263286, 0.114164, 0.102034, 0.098414, 0.101272, 0.117915, 0.113492, 0.084047, 0.079112, 0.056768, 0.080719, 0.077003, 0.111024, 0.101706, 0.100193, 0.102119, 0.109646, 0.067448, 0.08266, 0.056548, 0.068234]"
CC(C)CC(C)N(C)C(C)C(=O)N1CCNCC1,"[-0.364029, 0.128937, -0.365179, -0.2218, 0.171432, -0.395595, -0.213218, -0.20939, 0.047618, -0.376265, 0.453807, -0.569669, -0.163072, -0.047297, -0.008553, -0.436444, -0.008555, -0.058927, 0.103361, 0.104653, 0.096948, 0.040001, 0.102011, 0.102523, 0.102218, 0.073676, 0.070627, 0.036186, 0.108027, 0.109603, 0.112127, 0.080499, 0.100823, 0.098831, 0.062312, 0.109037, 0.115911, 0.114079, 0.061129, 0.094137, 0.072492, 0.056549, 0.240779, 0.070654, 0.074276, 0.063515, 0.059216]"
NCCOC(c1cccc(Cl)c1)c1cccs1,"[-0.683572, 0.044441, 0.040524, -0.307325, 0.137809, 0.055736, -0.154001, -0.061885, -0.171652, 0.167931, -0.145157, -0.200788, -0.049177, -0.152279, -0.114756, -0.188711, 0.069319, 0.280786, 0.277938, 0.067261, 0.040555, 0.048723, 0.046712, 0.080059, 0.108237, 0.109124, 0.1268, 0.123327, 0.128703, 0.122749, 0.152567]"
NC(N)=NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1,"[-0.726834, 0.71493, -0.711123, -0.737754, 1.204209, -0.624229, -0.581477, -0.127458, -0.054321, -0.18547, 0.252372, -0.446155, 0.593352, -0.556836, -0.255566, -0.260236, 0.706668, -0.563353, -0.56642, -0.187433, -0.056018, 0.353687, 0.353725, 0.343546, 0.345731, 0.125497, 0.131251, 0.325113, 0.125244, 0.117523, 0.133313, 0.134162, 0.421433, 0.132638, 0.126286]"
COc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1,"[-0.118405, -0.207416, 0.417039, -0.46565, 0.360953, -0.407164, -0.311208, 0.249431, -0.391833, -0.337102, 1.083885, -0.582071, -0.583851, -0.100824, -0.065553, -0.09447, -0.071282, -0.091769, -0.085777, 0.102571, 0.101383, 0.09978, 0.133631, 0.133969, 0.130021, 0.133712, 0.14265, 0.123969, 0.135506, 0.118085, 0.110841, 0.107508, 0.109736, 0.119707]"
O=C(COCc1nnn2c1CNCCC2)N1CCCC1,"[-0.543004, 0.461943, -0.078864, -0.249987, 0.030594, 0.04818, -0.297076, -0.193516, 0.107325, 0.041715, -0.031451, -0.432321, 0.014465, -0.165894, -0.033502, -0.178878, -0.01297, -0.136278, -0.140445, -0.009857, 0.080255, 0.105571, 0.072022, 0.070915, 0.059208, 0.100739, 0.258245, 0.058974, 0.039038, 0.086126, 0.097318, 0.096279, 0.085201, 0.061484, 0.064426, 0.083658, 0.077813, 0.07807, 0.083954, 0.077317, 0.063211]"
S(=O)(=O)(Cc1nc(-c2ccncc2)nc(N2CCCC2)c1)C,"[1.185535, -0.595742, -0.604101, -0.378938, 0.336342, -0.477442, 0.38414, 0.051102, -0.163222, 0.09152, -0.350861, 0.092671, -0.165967, -0.475768, 0.366831, -0.118927, -0.015477, -0.140673, -0.136501, -0.02243, -0.350281, -0.53093, 0.154619, 0.162305, 0.121218, 0.088804, 0.085599, 0.121817, 0.07328, 0.062021, 0.079238, 0.083497, 0.084772, 0.076853, 0.071906, 0.069723, 0.13697, 0.177923, 0.180303, 0.188271]"
Cn1ccnc1C(=O)C(C#N)c1nc2scc(C3CC3)c2c(=O)[nH]1,"[-0.23612, 0.099264, -0.087945, -0.012249, -0.373637, 0.089392, 0.381234, -0.41813, -0.194453, 0.320968, -0.431167, 0.408678, -0.430308, 0.177061, 0.091395, -0.253756, 0.100547, -0.038005, -0.223668, -0.228357, -0.20364, 0.558062, -0.548847, -0.413826, 0.126376, 0.128475, 0.131169, 0.14597, 0.125941, 0.162209, 0.157066, 0.097523, 0.110649, 0.11379, 0.109747, 0.115613, 0.342979]"
CC(C)(C)C(Nc1ccncc1)n1nnc2ccccc12,"[-0.386507, 0.211037, -0.391399, -0.384466, 0.162555, -0.417939, 0.286186, -0.262362, 0.11136, -0.393353, 0.118759, -0.267302, -0.001082, -0.072973, -0.268642, 0.103099, -0.130957, -0.108894, -0.072914, -0.171981, 0.075242, 0.111997, 0.108272, 0.118569, 0.11065, 0.114291, 0.121242, 0.100452, 0.12364, 0.113376, 0.073909, 0.28187, 0.133667, 0.082598, 0.083303, 0.114714, 0.129505, 0.110468, 0.108679, 0.121329]"
CNC(Cc1cccnc1)Cc1sccc1Br,"[-0.175735, -0.418441, 0.164806, -0.242322, 0.069478, -0.104875, -0.138856, 0.078492, -0.348475, 0.032758, -0.203878, 0.001813, 0.070276, -0.186978, -0.161613, 0.023471, -0.097044, 0.098801, 0.089804, 0.069764, 0.244514, 0.039737, 0.099709, 0.092366, 0.116131, 0.116806, 0.083162, 0.089146, 0.097208, 0.104392, 0.159433, 0.13615]"
O=C(O)Cc1c(-c2cccs2)nn2cccnc12,"[-0.553476, 0.696883, -0.567586, -0.284481, -0.118529, 0.133273, -0.021429, -0.149002, -0.117306, -0.192058, 0.091908, -0.365146, 0.15195, 0.041629, -0.217692, 0.130924, -0.362514, 0.214502, 0.420831, 0.136093, 0.146725, 0.133152, 0.129452, 0.152246, 0.136054, 0.139749, 0.093846]"
CCNC(=O)c1cc2cc(N(C)S(C)(=O)=O)ccc2s1,"[-0.361886, 0.085413, -0.408396, 0.543981, -0.558862, -0.092654, -0.180785, 0.080336, -0.217424, 0.188638, -0.311409, -0.202095, 1.219304, -0.529627, -0.594414, -0.586706, -0.169544, -0.115678, 0.006516, 0.018902, 0.106814, 0.113204, 0.113639, 0.080813, 0.061179, 0.29501, 0.143307, 0.123424, 0.114352, 0.098553, 0.122323, 0.193825, 0.184099, 0.187535, 0.124615, 0.123697]"
CCCN=CNc1cc(-c2csc(N=C(N)N)n2)cc([N+](=O)[O-])c1,"[-0.326626, -0.09192, 0.016583, -0.384514, 0.22502, -0.369226, 0.256462, -0.194047, 0.080523, 0.184088, -0.286767, 0.011301, 0.369834, -0.628103, 0.693673, -0.701539, -0.681694, -0.462107, -0.178411, 0.073282, 0.588977, -0.396131, -0.403085, -0.243207, 0.097116, 0.100026, 0.100052, 0.069155, 0.071776, 0.04258, 0.067903, 0.068702, 0.303755, 0.116885, 0.156236, 0.351754, 0.351653, 0.334946, 0.35073, 0.123802, 0.140566]"
CC1COc2ccccc2N1C(=O)c1ncn(-c2ccccc2)n1,"[-0.389903, 0.130105, 0.003458, -0.23692, 0.175022, -0.211074, -0.093609, -0.122456, -0.1635, 0.081493, -0.18836, 0.461399, -0.488034, 0.191368, -0.412056, 0.107336, 0.118611, 0.147387, -0.18554, -0.070309, -0.10348, -0.073028, -0.160248, -0.322232, 0.120691, 0.120565, 0.125367, 0.070672, 0.096489, 0.07488, 0.133285, 0.106294, 0.107293, 0.132784, 0.134116, 0.125533, 0.109462, 0.10874, 0.114378, 0.124022]"
COCc1cc(S(=O)(=O)c2ccc(Cl)cc2)nc(C)n1,"[-0.134108, -0.233349, -0.017844, 0.298305, -0.229286, 0.122545, 1.021053, -0.554941, -0.570078, -0.110978, -0.050639, -0.160372, 0.179229, -0.121663, -0.152716, -0.045922, -0.398751, 0.490386, -0.435709, -0.448834, 0.084252, 0.082313, 0.104492, 0.083815, 0.084167, 0.149843, 0.130829, 0.141811, 0.14088, 0.121768, 0.137657, 0.145216, 0.146626]"
ClC1=C(NNc2ccccc2)C(=O)c2c(cccc2)C1=O,"[-0.067284, -0.054592, 0.056054, -0.211592, -0.259887, 0.205257, -0.20943, -0.066905, -0.145555, -0.074835, -0.206857, 0.374279, -0.418588, -0.049227, -0.036547, -0.084834, -0.066181, -0.080328, -0.080053, 0.381773, -0.438157, 0.254908, 0.263479, 0.108348, 0.106351, 0.104336, 0.105513, 0.120698, 0.121072, 0.115338, 0.115395, 0.118052]"
CCCn1c(C(C)(C)NC)nc2ccc(F)cc12,"[-0.323787, -0.110038, -0.020504, -0.108166, 0.247491, 0.271616, -0.415447, -0.408474, -0.421737, -0.176634, -0.445769, 0.116994, -0.12229, -0.254433, 0.299016, -0.168065, -0.327528, 0.111041, 0.10304, 0.106612, 0.102673, 0.079168, 0.079495, 0.076431, 0.083685, 0.114936, 0.123139, 0.125666, 0.126048, 0.114328, 0.122211, 0.242683, 0.091454, 0.09023, 0.063017, 0.125706, 0.138086, 0.148108]"
C#CCN1CC(C)(C(C)C)Nc2cc(OC)c(OC)cc21,"[-0.370778, 0.020997, -0.002331, -0.165128, -0.105845, 0.250254, -0.410396, 0.052528, -0.359317, -0.354321, -0.45316, 0.174064, -0.326743, 0.150021, -0.202877, -0.126826, 0.104337, -0.230871, -0.134925, -0.294884, 0.073439, 0.24849, 0.086115, 0.103321, 0.076888, 0.070435, 0.114979, 0.118032, 0.115598, 0.049767, 0.108313, 0.1052, 0.103305, 0.101659, 0.108094, 0.107752, 0.277675, 0.139037, 0.090829, 0.089088, 0.09658, 0.090977, 0.102587, 0.0853, 0.12274]"
Nc1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1,"[-0.64839, 0.351594, -0.246249, -0.048283, -0.178963, 0.330893, -0.520934, 0.055472, -0.445378, 0.114717, 0.035203, -0.117538, -0.0985, -0.095285, -0.097661, -0.126425, -0.179016, 0.27239, -0.364377, 0.342707, 0.334632, 0.126436, 0.118149, 0.387144, 0.115122, 0.107989, 0.104803, 0.10703, 0.11247, 0.150249]"
O=C(O)c1nnc(C(=O)N2CCCCCC2)s1,"[-0.500375, 0.633588, -0.499585, -0.032834, -0.177151, -0.151757, 0.045298, 0.440586, -0.528701, -0.129327, -0.028201, -0.156309, -0.125436, -0.120007, -0.146038, -0.029525, 0.185381, 0.408065, 0.08864, 0.072974, 0.082092, 0.06886, 0.066247, 0.070437, 0.077042, 0.069437, 0.069054, 0.088231, 0.071039, 0.088276]"
NCc1nnn(Cc2ccccc2F)c1-c1ccco1,"[-0.689421, 0.030203, 0.083112, -0.30488, -0.172276, 0.12749, -0.07291, -0.046174, -0.116429, -0.119106, -0.070229, -0.22788, 0.246178, -0.158588, -0.03667, 0.159222, -0.213234, -0.200569, 0.038242, -0.152893, 0.291898, 0.286303, 0.083948, 0.081491, 0.125696, 0.107716, 0.112533, 0.116668, 0.11927, 0.147987, 0.142941, 0.154111, 0.126249]"
CC(C)C(NC(=O)OC(C)(C)C)n1nnc2ccccc12,"[-0.363292, 0.051142, -0.362099, 0.206785, -0.527574, 0.743392, -0.60566, -0.36587, 0.458168, -0.438607, -0.438417, -0.423021, 0.019897, -0.08102, -0.274733, 0.105917, -0.130995, -0.107445, -0.078279, -0.166637, 0.073842, 0.102874, 0.115754, 0.107063, 0.065736, 0.107662, 0.116263, 0.107606, 0.066669, 0.32041, 0.129576, 0.126916, 0.123126, 0.12647, 0.122384, 0.12894, 0.120914, 0.123117, 0.122076, 0.128577, 0.109969, 0.111122, 0.121285]"
COC(COc1cc(-c2nccs2)ccc1N)OC,"[-0.130551, -0.285062, 0.307757, -0.04065, -0.254939, 0.132357, -0.218136, 0.002153, 0.15884, -0.366551, 0.031984, -0.236416, 0.026656, -0.099096, -0.221541, 0.220495, -0.630774, -0.309433, -0.123277, 0.105573, 0.089528, 0.093548, 0.044497, 0.080862, 0.086258, 0.128671, 0.112577, 0.160486, 0.108477, 0.126733, 0.329256, 0.293383, 0.087245, 0.10412, 0.084969]"
COc1c(F)cccc1CNC1=NC=NC1C(N)=O,"[-0.133364, -0.183672, 0.08584, 0.177101, -0.146155, -0.220947, -0.098972, -0.147195, -0.012365, 0.009363, -0.320884, 0.386603, -0.548292, 0.26706, -0.488264, -0.06731, 0.613277, -0.675962, -0.597827, 0.102956, 0.096728, 0.102439, 0.14141, 0.112785, 0.106821, 0.087918, 0.097636, 0.307437, 0.098983, 0.137385, 0.34607, 0.363394]"
COC(=O)C1(O)C2C=CC3C2C2C1C=CC2C3(O)C(=O)OC,"[-0.123274, -0.232563, 0.509805, -0.521187, 0.184008, -0.531511, -0.08908, -0.122729, -0.089669, -0.085425, -0.053659, -0.055967, -0.088075, -0.087458, -0.127248, -0.090252, 0.18545, -0.533575, 0.507112, -0.518154, -0.24186, -0.122123, 0.107463, 0.112043, 0.104633, 0.386288, 0.074126, 0.102158, 0.106833, 0.081288, 0.088572, 0.093562, 0.075606, 0.105919, 0.101656, 0.078268, 0.386299, 0.110823, 0.104471, 0.107427]"
CCN(CCNC(=O)NC1CCCCNC1=O)C(=O)OC(C)(C)C,"[-0.358352, 0.039286, -0.249715, -0.044347, 0.014594, -0.470441, 0.676036, -0.613501, -0.492391, 0.081752, -0.192589, -0.09997, -0.164231, 0.03146, -0.438216, 0.470452, -0.581912, 0.664538, -0.597195, -0.352948, 0.455598, -0.439366, -0.422275, -0.436995, 0.112224, 0.109039, 0.108529, 0.06706, 0.071669, 0.079378, 0.084229, 0.063362, 0.076449, 0.307096, 0.304373, 0.087712, 0.09041, 0.087557, 0.075388, 0.076668, 0.081789, 0.083528, 0.071607, 0.070059, 0.303087, 0.125472, 0.121118, 0.127911, 0.120179, 0.121669, 0.120688, 0.123072, 0.127907, 0.121502]"
COc1cc(C)c(Cl)c(C)c1S(=O)(=O)N1CC(C)OC(C)C1,"[-0.127082, -0.180518, 0.279301, -0.300412, 0.164209, -0.373761, -0.005488, -0.109759, 0.149192, -0.374747, -0.286835, 1.139443, -0.579755, -0.567803, -0.308885, -0.095675, 0.225316, -0.392868, -0.333669, 0.223839, -0.392839, -0.088271, 0.10115, 0.103788, 0.11447, 0.134216, 0.126306, 0.128146, 0.126207, 0.139795, 0.11134, 0.132621, 0.092686, 0.07654, 0.030506, 0.119971, 0.115781, 0.1201, 0.03161, 0.119295, 0.120023, 0.117291, 0.079219, 0.096006]"
COc1cc(OC)c(-c2cn[nH]c(=O)c2C#N)c(OC)c1,"[-0.128962, -0.199749, 0.326855, -0.414561, 0.280021, -0.195405, -0.128105, -0.244596, 0.141838, -0.03825, -0.137513, -0.183484, 0.496008, -0.548785, -0.121959, 0.312916, -0.421615, 0.277248, -0.199637, -0.124141, -0.400898, 0.100544, 0.101701, 0.108546, 0.127855, 0.104851, 0.111041, 0.101238, 0.12382, 0.315798, 0.109848, 0.101548, 0.10161, 0.144372]"
Cc1cc2nc(C(F)(F)F)c(=O)n(C(C)C(=O)O)c2cc1C,"[-0.364241, 0.092463, -0.192016, 0.122619, -0.248569, -0.065627, 0.754475, -0.247655, -0.244054, -0.239332, 0.443384, -0.493082, -0.122312, 0.044434, -0.378759, 0.636106, -0.535066, -0.532346, 0.141085, -0.261985, 0.148692, -0.373775, 0.119564, 0.123664, 0.11919, 0.128244, 0.103989, 0.134688, 0.128718, 0.126166, 0.42574, 0.124702, 0.127247, 0.12785, 0.125798]"
Cn1c(C(O)c2nc3ccccc3n2C)nc2ccccc12,"[-0.206707, -0.049927, 0.24384, 0.120548, -0.518986, 0.211183, -0.495944, 0.146672, -0.160316, -0.119145, -0.104773, -0.180989, 0.077636, -0.014255, -0.222773, -0.460747, 0.141525, -0.159753, -0.121514, -0.102063, -0.186447, 0.081255, 0.115203, 0.126019, 0.113991, 0.083246, 0.394336, 0.123404, 0.104772, 0.106388, 0.116168, 0.125321, 0.115661, 0.113405, 0.122086, 0.103861, 0.103285, 0.114533]"
CC(C(N)=O)c1cc(Br)c2nncn2c1,"[-0.345534, -0.093618, 0.613122, -0.706893, -0.57069, 0.062723, -0.150458, 0.029353, -0.063107, 0.204999, -0.313262, -0.232461, 0.03336, 0.043659, -0.068865, 0.12273, 0.122203, 0.114868, 0.0933, 0.353049, 0.347575, 0.136916, 0.137999, 0.129033]"
Cc1ccc(C(C(C)N)n2nc(C)c(Cl)c2C)o1,"[-0.404745, 0.276917, -0.283517, -0.23923, 0.161776, -0.005959, 0.223337, -0.402857, -0.724013, 0.082408, -0.353657, 0.178101, -0.372628, -0.104402, -0.08984, 0.119567, -0.377025, -0.188397, 0.132593, 0.137098, 0.13216, 0.146018, 0.146778, 0.082991, 0.054835, 0.108681, 0.107589, 0.113118, 0.297857, 0.273384, 0.122459, 0.133083, 0.123461, 0.133235, 0.131035, 0.127788]"
CC(C)=CCn1nc(Br)nc1Br,"[-0.381302, 0.211452, -0.378042, -0.267154, -0.01726, 0.11757, -0.355919, 0.311923, -0.044058, -0.468319, 0.251443, -0.009991, 0.116601, 0.119664, 0.118475, 0.107269, 0.123682, 0.122939, 0.112874, 0.114326, 0.093826]"
CCC1(CC)CN(C2c3ccccc3C3(CCNCC3)C2O)CCO1,"[-0.310475, -0.172433, 0.267749, -0.155206, -0.320416, -0.122584, -0.183316, 0.023955, 0.009914, -0.136279, -0.107601, -0.109782, -0.139678, 0.019712, 0.048975, -0.190875, 0.022045, -0.446041, 0.018425, -0.193015, 0.144886, -0.514744, -0.084154, 0.049591, -0.345907, 0.101097, 0.097539, 0.101135, 0.080768, 0.070463, 0.076036, 0.083276, 0.101377, 0.099082, 0.095626, 0.061117, 0.078024, 0.064189, 0.103031, 0.100635, 0.100127, 0.096443, 0.074848, 0.080821, 0.036636, 0.062498, 0.248149, 0.035415, 0.064042, 0.082535, 0.076917, 0.036033, 0.369792, 0.042321, 0.090511, 0.04795, 0.068826]"
O=C(NC(C)C)CO/N=C(/C=C/c1ccccc1)C,"[-0.601279, 0.542176, -0.437426, 0.252501, -0.389675, -0.396007, -0.089099, -0.121382, -0.236047, 0.275791, -0.186262, -0.098475, 0.096041, -0.14504, -0.09496, -0.104769, -0.097612, -0.142266, -0.408972, 0.303262, 0.037589, 0.114688, 0.110333, 0.105892, 0.116132, 0.1108, 0.112011, 0.094304, 0.113503, 0.119017, 0.104585, 0.110935, 0.104743, 0.104685, 0.105407, 0.106802, 0.132078, 0.136316, 0.139679]"
O=C1C(OC)=CC2=C3c4c(cc(OC)cc4)OCC3(O)CC2=C1,"[-0.488179, 0.378497, 0.144183, -0.170072, -0.135486, -0.277699, 0.021108, -0.034351, -0.086373, 0.24819, -0.340639, 0.297912, -0.198815, -0.136495, -0.271559, -0.056536, -0.22638, -0.049296, 0.281673, -0.554128, -0.252701, 0.126483, -0.305856, 0.099878, 0.114374, 0.101312, 0.110652, 0.158492, 0.100536, 0.100501, 0.11335, 0.125772, 0.111369, 0.10144, 0.088571, 0.371256, 0.117602, 0.131368, 0.140044]"
O=C(OCc1ccccc1)N[C@H](C(=O)NN)Cc1nc[nH]c1,"[-0.6024, 0.711141, -0.314923, 0.036429, 0.070885, -0.143065, -0.094845, -0.111575, -0.093755, -0.153951, -0.481101, 0.075258, 0.47594, -0.553988, -0.249959, -0.523657, -0.221639, 0.157662, -0.428323, 0.143537, -0.244691, -0.130237, 0.081069, 0.081413, 0.107384, 0.103922, 0.102959, 0.10311, 0.10791, 0.313399, 0.085568, 0.248875, 0.281883, 0.279253, 0.104372, 0.114236, 0.108543, 0.319906, 0.133455]"
CNC(COC)CC1=NS(=O)(=O)c2ccccc21,"[-0.171511, -0.41991, 0.130565, 0.000631, -0.248774, -0.134485, -0.254553, 0.328625, -0.493094, 1.156334, -0.549637, -0.552597, -0.125982, -0.063988, -0.070028, -0.07614, -0.083506, -0.023438, 0.099051, 0.093597, 0.071733, 0.240825, 0.031333, 0.052271, 0.068055, 0.102705, 0.081892, 0.080585, 0.122947, 0.125171, 0.130683, 0.11929, 0.118325, 0.113026]"
O=C(NCC(O)c1ccco1)Nc1nnc(CC(F)(F)F)s1,"[-0.602875, 0.688316, -0.423906, -0.018465, 0.157451, -0.5488, 0.139039, -0.244153, -0.202387, 0.017022, -0.160982, -0.438476, 0.31888, -0.289428, -0.210694, 0.174123, -0.397197, 0.800007, -0.247616, -0.258025, -0.253687, -0.015688, 0.283832, 0.09523, 0.09528, 0.063009, 0.378286, 0.151969, 0.142864, 0.115507, 0.342597, 0.177895, 0.171069]"
Cc1[nH]c2ccccc2c1C1NC(N)=Nc2nc3ccccc3n21,"[-0.393227, 0.256938, -0.337858, 0.163583, -0.195756, -0.110359, -0.128904, -0.142068, -0.019032, -0.244928, 0.308361, -0.486544, 0.615345, -0.682392, -0.630187, 0.473857, -0.545924, 0.156775, -0.175381, -0.124675, -0.115994, -0.184001, 0.095436, -0.213782, 0.141126, 0.132081, 0.134067, 0.321986, 0.119419, 0.101643, 0.100954, 0.103342, 0.055797, 0.3223, 0.356084, 0.341439, 0.12206, 0.099222, 0.09865, 0.11055]"
COC(=O)C(N)C12CC3CC(CC(Br)(C3)C1)C2,"[-0.122881, -0.255793, 0.547667, -0.524203, 0.019147, -0.675506, 0.127858, -0.208136, 0.053088, -0.195262, 0.049663, -0.230324, 0.244392, -0.267658, -0.233142, -0.250595, -0.224387, 0.103739, 0.110884, 0.101864, 0.083006, 0.286539, 0.293163, 0.082011, 0.07666, 0.057688, 0.07646, 0.076383, 0.060675, 0.09335, 0.094119, 0.094273, 0.095622, 0.100953, 0.094624, 0.084952, 0.07911]"
NC(C(=O)NCc1ccccc1)c1cc2ccccc2s1,"[-0.684088, 0.060083, 0.517191, -0.544995, -0.413526, -0.004415, 0.069893, -0.146389, -0.094865, -0.102998, -0.094866, -0.148207, -0.004289, -0.217818, 0.070042, -0.138697, -0.109438, -0.103628, -0.139118, 0.014682, -0.02749, 0.284131, 0.297506, 0.078269, 0.290986, 0.082539, 0.08096, 0.112312, 0.106154, 0.105345, 0.106582, 0.111345, 0.13848, 0.116361, 0.1045, 0.107895, 0.119569]"
COc1ccc(-n2c(C)nc(N)c2C(=O)c2ccccc2)cc1,"[-0.131431, -0.215971, 0.265742, -0.194928, -0.13913, 0.134251, -0.102325, 0.392111, -0.421114, -0.571575, 0.407011, -0.630489, -0.197633, 0.373496, -0.519257, -0.002031, -0.12087, -0.088108, -0.102032, -0.086067, -0.119023, -0.127436, -0.223969, 0.111592, 0.096222, 0.096754, 0.128813, 0.125945, 0.140873, 0.150746, 0.13985, 0.331176, 0.340522, 0.1057, 0.099297, 0.099134, 0.100767, 0.105232, 0.126766, 0.121389]"
CC(O)c1cnc(N(C)c2ccccc2F)s1,"[-0.421131, 0.293349, -0.575077, -0.094024, -0.02011, -0.435987, 0.265011, -0.096317, -0.214958, 0.062193, -0.136671, -0.111254, -0.069692, -0.227964, 0.221194, -0.14331, -0.02961, 0.116942, 0.127315, 0.120285, 0.038976, 0.376226, 0.116211, 0.10632, 0.128606, 0.11037, 0.129027, 0.111083, 0.110445, 0.142552]"
Cn1cc(C(=O)Nc2ccc(-n3cncn3)cc2)c(C(F)(F)F)c1,"[-0.240334, 0.126471, -0.110723, -0.137811, 0.538406, -0.495197, -0.418519, 0.246888, -0.183605, -0.159059, 0.118407, 0.118112, 0.097045, -0.425771, 0.14822, -0.322551, -0.135657, -0.173169, -0.234299, 0.794688, -0.251984, -0.256732, -0.261594, -0.079885, 0.116845, 0.126657, 0.130263, 0.135471, 0.29862, 0.122538, 0.121336, 0.128803, 0.122023, 0.122151, 0.136884, 0.13706]"
COC1OC(C)=Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c21,"[-0.120811, -0.284699, 0.369553, -0.283704, 0.40554, -0.433362, -0.438153, 0.32029, -0.172548, 0.252254, -0.341711, 0.239716, -0.484922, 0.186354, -0.459299, -0.143558, 0.699087, -0.559628, -0.542791, -0.163278, 0.407758, -0.48987, -0.318914, 0.080676, 0.084964, 0.107962, 0.057191, 0.146022, 0.149382, 0.141149, 0.164642, 0.163535, 0.428192, 0.411793, 0.421188]"
C=CCn1c(NCCCn2ccnc2)cc(=O)n(C)c1=O,"[-0.323508, -0.050394, -0.022498, -0.212601, 0.378484, -0.385654, 0.037743, -0.17814, -0.026617, 0.003567, -0.141276, -0.050104, -0.414034, 0.080042, -0.524375, 0.540014, -0.562637, -0.191657, -0.202196, 0.580158, -0.572049, 0.137, 0.138666, 0.109528, 0.090492, 0.117504, 0.259604, 0.06761, 0.078879, 0.091785, 0.094907, 0.094027, 0.091156, 0.134172, 0.117071, 0.112872, 0.155666, 0.11374, 0.124119, 0.108935]"
CNC(C(=O)O)c1nnc2n(C)c3ccccc3n12,"[-0.18033, -0.391302, -0.043615, 0.646401, -0.537984, -0.541654, 0.224094, -0.282164, -0.356143, 0.320058, -0.082279, -0.207139, 0.089622, -0.170667, -0.095029, -0.106114, -0.156346, 0.112488, -0.135209, 0.080121, 0.092796, 0.10149, 0.252985, 0.10786, 0.426363, 0.120471, 0.129141, 0.110576, 0.123975, 0.111437, 0.112408, 0.123689]"
CCC(C)C(C(=O)O)n1nc2n(c1=O)CCOC2,"[-0.323144, -0.097932, 0.030968, -0.379168, -0.07375, 0.630505, -0.515605, -0.531071, -0.039668, -0.377067, 0.251348, -0.194623, 0.527224, -0.54618, -0.041619, 0.030756, -0.269499, -0.016837, 0.101815, 0.104081, 0.100223, 0.070064, 0.074388, 0.052185, 0.113893, 0.114978, 0.116091, 0.124281, 0.405517, 0.103249, 0.089369, 0.06882, 0.094111, 0.115693, 0.086605]"
O=C(Nc1ccsc1-c1nnc(C2CC2)o1)c1ccsc1,"[-0.533445, 0.561123, -0.386692, 0.235103, -0.198956, -0.145587, 0.10131, -0.213565, 0.352728, -0.303948, -0.308419, 0.370148, -0.105048, -0.208488, -0.211469, -0.230411, -0.051403, -0.131106, -0.18733, 0.134145, -0.20093, 0.294024, 0.134349, 0.16147, 0.1196, 0.12381, 0.121146, 0.121528, 0.122177, 0.141197, 0.159195, 0.163746]"
Cc1nc(C)c(CSc2nc3ccccc3c(=O)[nH]2)s1,"[-0.398143, 0.276811, -0.427032, 0.228144, -0.38084, -0.075965, -0.136974, -0.100153, 0.363561, -0.461103, 0.24599, -0.174238, -0.057218, -0.113565, -0.073297, -0.148072, 0.552029, -0.54621, -0.401964, -0.045423, 0.141515, 0.146046, 0.141334, 0.127057, 0.130428, 0.119815, 0.134356, 0.132386, 0.126683, 0.109778, 0.112447, 0.115657, 0.33616]"
CCc1nnn(-c2ccc(NC(=O)CSc3c[nH]nn3)cc2)n1,"[-0.31094, -0.147425, 0.31149, -0.311763, -0.122732, 0.235411, 0.105875, -0.137992, -0.175542, 0.258525, -0.415211, 0.573098, -0.526316, -0.28557, -0.025034, 0.062508, -0.088144, -0.101905, -0.096678, -0.239, -0.177305, -0.132452, -0.353259, 0.107006, 0.108333, 0.106623, 0.107045, 0.104027, 0.12416, 0.128157, 0.266544, 0.157082, 0.14808, 0.157263, 0.327066, 0.135902, 0.123074]"
c1ccc(-c2cc3c(cc4c5nncn5ncn34)o2)cc1,"[-0.100724, -0.09304, -0.127445, 0.014581, 0.191056, -0.303247, 0.041616, 0.170146, -0.282552, 0.07169, 0.163576, -0.294852, -0.250739, 0.042814, 0.117621, -0.28997, 0.155799, -0.014149, -0.163718, -0.124498, -0.094624, 0.105302, 0.107621, 0.108353, 0.168032, 0.178015, 0.147851, 0.134893, 0.110235, 0.110358]"
Cc1nc(C2CCNC2)nc(N)c1S(C)(=O)=O,"[-0.418717, 0.392884, -0.490561, 0.432573, -0.076985, -0.169267, 0.018208, -0.447687, -0.003351, -0.503592, 0.502772, -0.633753, -0.413821, 1.180175, -0.53514, -0.612719, -0.596732, 0.131801, 0.150182, 0.136199, 0.091118, 0.085086, 0.085524, 0.053618, 0.039915, 0.249624, 0.048713, 0.057136, 0.346125, 0.348692, 0.181752, 0.178503, 0.191728]"
COc1cc2c(c(OC)c1OC)C(O)CC2C(=O)O,"[-0.133207, -0.194381, 0.18061, -0.281778, 0.082004, -0.175539, 0.141345, -0.191439, -0.133067, 0.003176, -0.217916, -0.140364, 0.260311, -0.585751, -0.193621, -0.135626, 0.676174, -0.558809, -0.559715, 0.091658, 0.101937, 0.099217, 0.135265, 0.105226, 0.094538, 0.09908, 0.098099, 0.096662, 0.108321, 0.025964, 0.369099, 0.091237, 0.112132, 0.111034, 0.418122]"
[O-][N+](=O)c1c(OC)ccc2[nH]cc(CCNC(=O)C)c12,"[-0.391562, 0.604216, -0.391997, -0.088868, 0.209724, -0.193929, -0.130302, -0.227285, -0.141163, 0.148887, -0.297249, -0.050339, -0.026877, -0.173804, 0.037737, -0.448125, 0.633104, -0.618297, -0.473306, -0.068137, 0.115343, 0.100107, 0.099689, 0.126788, 0.131221, 0.332501, 0.123314, 0.096409, 0.099778, 0.057348, 0.05843, 0.308865, 0.145361, 0.148527, 0.143891]"
s1c2c([n+](CC(=NO)c3ccccc3)c1)cccc2,"[0.229342, -0.02567, 0.109671, 0.088132, -0.097225, 0.137653, -0.153049, -0.378623, 0.010217, -0.133998, -0.079406, -0.080921, -0.076573, -0.125063, -0.01316, -0.140405, -0.053406, -0.059568, -0.09884, 0.130153, 0.1371, 0.402805, 0.114665, 0.113617, 0.111586, 0.110266, 0.110544, 0.192421, 0.11999, 0.129683, 0.13003, 0.138034]"
NC(=O)Cn1cc(C(=O)c2ccncc2)c(=O)c2cc(Cl)ccc12,"[-0.697623, 0.616046, -0.556536, -0.190233, 0.002078, 0.078955, -0.255349, 0.442064, -0.474759, 0.045879, -0.164116, 0.095909, -0.354409, 0.098192, -0.166178, 0.397139, -0.486151, -0.079735, -0.137633, 0.145663, -0.123662, -0.123682, -0.164739, 0.144496, 0.353731, 0.357071, 0.119341, 0.14401, 0.12159, 0.12608, 0.087059, 0.087321, 0.120309, 0.136715, 0.137393, 0.117766]"
Cc1nc(Cl)sc1S(=O)(=O)NCc1ccnn1C,"[-0.400888, 0.330371, -0.38403, 0.206726, -0.023905, 0.130209, -0.311511, 1.198704, -0.57352, -0.566052, -0.518569, -0.005145, 0.086987, -0.300211, -0.012266, -0.349677, 0.172265, -0.24739, 0.142757, 0.142561, 0.14691, 0.324662, 0.095405, 0.080725, 0.139601, 0.120094, 0.139982, 0.116379, 0.118825]"
CC(O)CN(Cc1ccc(-n2ccc(C(F)(F)F)n2)cc1)C(C)C,"[-0.415176, 0.281438, -0.585729, -0.121837, -0.217177, -0.069985, 0.088902, -0.135865, -0.174285, 0.130807, 0.162962, -0.071761, -0.22103, -0.052719, 0.77037, -0.251313, -0.245993, -0.254563, -0.278176, -0.155551, -0.111899, 0.206443, -0.383456, -0.397485, 0.118341, 0.114394, 0.117051, 0.043751, 0.373232, 0.075163, 0.054691, 0.088159, 0.063545, 0.112071, 0.121791, 0.143488, 0.1602, 0.122359, 0.100245, 0.038359, 0.108374, 0.105891, 0.109727, 0.108497, 0.108806, 0.114942]"
COc1cc(C)cc2c1N(C)C(=O)C2N1CCNCC1,"[-0.132055, -0.19241, 0.18504, -0.297954, 0.163692, -0.366929, -0.21694, -0.012758, 0.014989, -0.103332, -0.201452, 0.463219, -0.527119, -0.032465, -0.200544, -0.061716, 0.000995, -0.440168, -0.004137, -0.052289, 0.096818, 0.096973, 0.108887, 0.118781, 0.115452, 0.114336, 0.116392, 0.115385, 0.108965, 0.107788, 0.114059, 0.081175, 0.049426, 0.083073, 0.040766, 0.069118, 0.244088, 0.068265, 0.040885, 0.072573, 0.051129]"
S(C1OC(CO)C(O)C(n2nncc2)C1O)C,"[-0.127149, 0.094943, -0.305521, 0.093083, 0.079904, -0.565763, 0.131481, -0.529903, -0.027346, 0.128434, -0.147394, -0.231748, -0.077889, -0.097036, 0.146686, -0.53936, -0.338798, 0.073873, 0.062965, 0.077107, 0.049893, 0.360763, 0.058896, 0.366305, 0.101829, 0.141523, 0.154036, 0.067358, 0.375827, 0.138369, 0.131665, 0.152967]"
NCC1(c2ccccc2Br)CNC(=O)C1,"[-0.659812, 0.008672, 0.100158, 0.012023, -0.129519, -0.090199, -0.083619, -0.140868, 0.062146, -0.114354, -0.028287, -0.408591, 0.587166, -0.612756, -0.326697, 0.287843, 0.270316, 0.076672, 0.030206, 0.114041, 0.10994, 0.114719, 0.120648, 0.065273, 0.066662, 0.316189, 0.125444, 0.126583]"
O=C1N=CN=C2C([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)=NN[C@@H]12,"[-0.465078, 0.572822, -0.491794, 0.33434, -0.421041, 0.238644, 0.050358, 0.084343, -0.318174, 0.104393, 0.050629, -0.549185, 0.129672, -0.554428, 0.156565, -0.536519, -0.152478, -0.175988, -0.094695, 0.096261, 0.080594, 0.064814, 0.057106, 0.040859, 0.376871, 0.050334, 0.385892, 0.061851, 0.377534, 0.292817, 0.152679]"
Nc1ncncc1-c1noc(C2CCCN2C2CCC2)n1,"[-0.616688, 0.465614, -0.477805, 0.284286, -0.426006, 0.148778, -0.198205, 0.323067, -0.290827, -0.077243, 0.373052, 0.026988, -0.156211, -0.140054, -0.028172, -0.244752, 0.126516, -0.194689, -0.123704, -0.193103, -0.492076, 0.351782, 0.317887, 0.082215, 0.09898, 0.096347, 0.087083, 0.089367, 0.073226, 0.08178, 0.054941, 0.078528, 0.02396, 0.077911, 0.087034, 0.072833, 0.073831, 0.088499, 0.07503]"
O=C(O)CSc1cc(-c2ccncc2)nc(-c2ccccc2F)n1,"[-0.548723, 0.712853, -0.558698, -0.304196, -0.038206, 0.259972, -0.270088, 0.271287, 0.075252, -0.171711, 0.098104, -0.345791, 0.099886, -0.181164, -0.433001, 0.408051, -0.121769, -0.079934, -0.12434, -0.05107, -0.235222, 0.281889, -0.14279, -0.411543, 0.423661, 0.168747, 0.156631, 0.147727, 0.12755, 0.088553, 0.089509, 0.128538, 0.111725, 0.112542, 0.11199, 0.143781]"
CC1(C)NC(C)(C)c2c1nnc(-c1ccccc1)[n+]2[O-],"[-0.408373, 0.304895, -0.401677, -0.517639, 0.324255, -0.414684, -0.411817, 0.002312, 0.099794, -0.202016, -0.223629, 0.185821, 0.012748, -0.109121, -0.098685, -0.078829, -0.096406, -0.110239, 0.29254, -0.432188, 0.119401, 0.127507, 0.128769, 0.116598, 0.121066, 0.118422, 0.261161, 0.126975, 0.119432, 0.12891, 0.125375, 0.117653, 0.120076, 0.110941, 0.110386, 0.103512, 0.109966, 0.116787]"
Cc1ccc(C)c2c1C(NC1CC1)CC(C)S2(=O)=O,"[-0.378295, 0.117365, -0.133891, -0.154069, 0.166981, -0.389306, -0.207621, -0.004984, 0.119462, -0.440397, 0.127636, -0.260393, -0.254948, -0.222938, -0.074575, -0.341091, 1.070725, -0.59628, -0.600232, 0.119662, 0.115495, 0.114929, 0.111689, 0.114157, 0.1192, 0.134025, 0.126551, 0.061015, 0.252538, 0.047578, 0.119788, 0.109058, 0.113772, 0.116057, 0.096397, 0.102414, 0.111051, 0.128792, 0.120261, 0.122421]"
C1=NN2C(c3ccccc3)=CC(c3ccccc3)N=C2N1,"[0.16051, -0.324177, -0.030096, 0.118833, 0.047331, -0.124545, -0.094518, -0.099554, -0.095317, -0.129798, -0.279814, 0.168813, 0.057679, -0.131095, -0.094102, -0.108214, -0.096025, -0.150216, -0.558491, 0.429981, -0.367292, 0.130684, 0.110362, 0.106214, 0.103468, 0.106222, 0.104126, 0.130977, 0.061462, 0.095471, 0.102927, 0.09981, 0.100729, 0.105077, 0.342578]"
Cc1oc2ccc(OC(C)C(=O)O)cc2c1C(=O)O,"[-0.417164, 0.347745, -0.196049, 0.163727, -0.167231, -0.204923, 0.258201, -0.250774, 0.092492, -0.39172, 0.629443, -0.499301, -0.556881, -0.275719, 0.027335, -0.287211, 0.677097, -0.559811, -0.552983, 0.147084, 0.146154, 0.148422, 0.141597, 0.138539, 0.077551, 0.140366, 0.128666, 0.130556, 0.420087, 0.1288, 0.415904]"
COc1ccc2oc(C)c(C(=O)C(C#N)c3nc(C)cs3)c2c1,"[-0.128045, -0.213968, 0.253795, -0.231671, -0.163869, 0.164468, -0.189625, 0.347457, -0.430905, -0.25344, 0.443302, -0.430318, -0.160672, 0.314145, -0.435531, 0.157015, -0.385785, 0.283354, -0.388828, -0.291324, 0.093118, 0.021754, -0.243651, 0.094679, 0.110222, 0.093581, 0.123296, 0.138131, 0.150779, 0.156556, 0.14663, 0.14728, 0.130676, 0.130785, 0.132672, 0.173811, 0.140125]"
Cc1ccc2nc(-c3ccsc3)c(Nc3c(C)cccc3C)n2c1,"[-0.371104, 0.105388, -0.151209, -0.180579, 0.271093, -0.491144, 0.065071, 0.05811, -0.142703, -0.194874, 0.08964, -0.231001, 0.161365, -0.384667, 0.088721, 0.079398, -0.364295, -0.165437, -0.102605, -0.161759, 0.083881, -0.366347, -0.040603, -0.097403, 0.120164, 0.122003, 0.121735, 0.118778, 0.138353, 0.126936, 0.150567, 0.14365, 0.280206, 0.108242, 0.118891, 0.120805, 0.103183, 0.099325, 0.107095, 0.111842, 0.119623, 0.117081, 0.114582]"
Fc1cc2c([nH]c(O)c2N=Nc2n[nH]c(=O)[nH]c2=O)cc1,"[-0.164752, 0.288458, -0.251459, -0.000353, 0.153235, -0.403352, 0.424391, -0.458871, -0.085479, -0.10931, -0.172184, 0.113496, -0.17949, -0.261695, 0.667819, -0.590991, -0.462674, 0.512722, -0.497894, -0.154276, -0.238439, 0.136093, 0.356029, 0.427432, 0.331368, 0.352356, 0.12715, 0.140669]"
Cc1ccc2c(c1)c(N1CCCC1=O)c(C(=O)O)n2C,"[-0.374535, 0.13838, -0.14462, -0.184189, 0.109876, -0.067157, -0.185385, 0.074835, -0.19056, -0.008518, -0.122066, -0.263378, 0.540595, -0.556332, -0.117683, 0.630231, -0.540188, -0.539139, 0.02862, -0.214872, 0.116517, 0.117006, 0.115932, 0.107788, 0.117597, 0.108536, 0.06944, 0.065985, 0.08487, 0.080513, 0.118923, 0.121301, 0.419116, 0.118117, 0.111694, 0.11275]"
CCN1CCC(N(C)c2c(N)ccc(F)c2F)CC1,"[-0.352778, 0.020155, -0.216721, -0.018202, -0.202431, 0.118728, -0.170296, -0.225248, -0.042314, 0.23752, -0.652324, -0.221008, -0.200221, 0.1378, -0.147478, 0.109834, -0.117658, -0.19751, -0.029135, 0.106071, 0.104979, 0.101338, 0.060785, 0.036455, 0.039489, 0.072382, 0.083719, 0.079353, 0.030238, 0.092889, 0.08544, 0.110813, 0.320231, 0.301814, 0.124106, 0.14259, 0.083517, 0.084272, 0.068178, 0.040628]"
CC1Cn2c(nc(=O)c3c2NCN(CCc2ccccc2)C3)S1,"[-0.374156, 0.068854, -0.038875, -0.120884, 0.315036, -0.521983, 0.55165, -0.555379, -0.247677, 0.299997, -0.442626, 0.105098, -0.223682, -0.020752, -0.199542, 0.113935, -0.161814, -0.092794, -0.116046, -0.096598, -0.152646, -0.026188, -0.086894, 0.121495, 0.121758, 0.123125, 0.088992, 0.097339, 0.089843, 0.27584, 0.055086, 0.069947, 0.057886, 0.078416, 0.090973, 0.087161, 0.108418, 0.102439, 0.101927, 0.101685, 0.102171, 0.088643, 0.06082]"
O=c1n(C)c(=O)c(N=Cc2ccccc2)c(N)n1C,"[-0.566485, 0.570008, -0.193201, -0.199208, 0.453679, -0.523554, -0.176055, -0.289675, 0.063787, 0.051544, -0.130741, -0.096939, -0.1043, -0.097086, -0.139389, 0.365066, -0.629398, -0.156744, -0.214724, 0.112175, 0.119308, 0.119297, 0.083481, 0.101097, 0.101948, 0.102668, 0.104018, 0.10741, 0.350131, 0.339216, 0.140615, 0.115524, 0.116526]"
CCC(=O)OC(c1cccc(O)c1)C1C2CN(C)CC1CN(C)C2,"[-0.307719, -0.226327, 0.630302, -0.546961, -0.305255, 0.12894, 0.071473, -0.18175, -0.060037, -0.268203, 0.335703, -0.511284, -0.26965, -0.083078, -0.030649, -0.044704, -0.169684, -0.228135, -0.05612, -0.031212, -0.047136, -0.164542, -0.231996, -0.045277, 0.111277, 0.113714, 0.106812, 0.112215, 0.110098, 0.061377, 0.109631, 0.105854, 0.125502, 0.407228, 0.133866, 0.067358, 0.063942, 0.066668, 0.034922, 0.09659, 0.073166, 0.098551, 0.065777, 0.046723, 0.058681, 0.037826, 0.065498, 0.098765, 0.098266, 0.069095, 0.03925, 0.064654]"
CCNc1ccnc(N2Cc3cnn(CCO)c3C2)n1,"[-0.357223, 0.08414, -0.393871, 0.437231, -0.376513, 0.169398, -0.511792, 0.491191, -0.172074, -0.021207, -0.082601, -0.06071, -0.357686, 0.134888, -0.073284, 0.095291, -0.549575, 0.046303, -0.057266, -0.569066, 0.112533, 0.117587, 0.112044, 0.0538, 0.063066, 0.302197, 0.127048, 0.087075, 0.078259, 0.0819, 0.126643, 0.100986, 0.102484, 0.050022, 0.053742, 0.37888, 0.088189, 0.08797]"
S1C(NC(=O)C)=NN(C(=O)C)C1c1ncccc1,"[-0.075004, 0.307863, -0.427371, 0.647197, -0.51481, -0.486906, -0.338194, -0.085607, 0.568139, -0.525524, -0.47672, 0.021728, 0.184798, -0.344413, 0.104031, -0.152957, -0.026693, -0.18773, 0.337713, 0.15764, 0.158383, 0.154891, 0.156569, 0.147197, 0.146974, 0.09231, 0.089512, 0.121569, 0.115858, 0.129557]"
CC1=Cc2ccccc2C2[N+]1=C(C(C)C)OC(=O)C2(C)C,"[-0.419153, 0.224675, -0.209593, 0.06391, -0.11961, -0.084065, -0.071203, -0.127899, 0.016398, 0.042289, -0.14242, 0.438402, 0.024195, -0.363947, -0.36535, -0.29116, 0.583724, -0.376286, 0.05649, -0.380996, -0.375876, 0.13849, 0.158741, 0.139415, 0.152973, 0.122653, 0.119379, 0.118918, 0.118339, 0.099983, 0.119847, 0.137015, 0.124715, 0.122692, 0.124089, 0.1159, 0.140242, 0.136623, 0.133341, 0.143763, 0.148455, 0.141223, 0.120682]"
S=C(NN=C1Cc2c(cccc2)C1)Nc1ccc(OC)cc1,"[-0.520662, 0.405344, -0.246829, -0.241363, 0.242511, -0.241604, 0.063961, 0.066229, -0.156415, -0.107521, -0.107151, -0.154267, -0.246649, -0.399823, 0.187869, -0.138979, -0.207497, 0.259926, -0.216382, -0.130254, -0.235534, -0.151626, 0.281569, 0.117842, 0.117041, 0.110986, 0.103325, 0.103827, 0.114325, 0.113264, 0.114915, 0.300499, 0.122851, 0.133762, 0.094874, 0.107154, 0.097136, 0.120758, 0.122587]"
COc1ncnc(OC)c1CNC(C)c1ccco1,"[-0.132276, -0.193374, 0.407193, -0.502276, 0.288457, -0.504317, 0.412357, -0.197496, -0.123714, -0.229948, 0.012747, -0.46363, 0.137299, -0.377159, 0.172669, -0.265661, -0.209351, 0.007056, -0.155862, 0.106643, 0.11615, 0.104996, 0.088524, 0.1129, 0.100619, 0.103366, 0.070659, 0.053923, 0.241319, 0.050365, 0.116697, 0.120184, 0.112795, 0.155913, 0.144682, 0.117551]"
O=C(O)c1cnc(Br)n1-c1ncco1,"[-0.541664, 0.622875, -0.538457, -0.049575, 0.029036, -0.397797, 0.297087, -0.008792, -0.100522, 0.461684, -0.433025, -0.038702, -0.004312, -0.147867, 0.426046, 0.139808, 0.143139, 0.141037]"
S(=O)(=O)(c1ccccc1)c1[n+]([O-])onc1-c1ccccc1,"[1.057658, -0.55059, -0.555377, -0.113811, -0.064654, -0.084014, -0.055099, -0.084046, -0.078743, -0.209349, 0.444643, -0.333354, -0.021647, -0.208402, 0.1517, 0.02658, -0.111883, -0.086312, -0.082898, -0.083361, -0.109807, 0.120704, 0.11868, 0.112293, 0.118357, 0.122929, 0.113824, 0.110756, 0.108222, 0.110321, 0.116681]"
Cn1cccc1C(=O)COC(=O)C1(O)CCCCC1,"[-0.237457, 0.102847, -0.058652, -0.207343, -0.189017, -0.051195, 0.37697, -0.449483, -0.050847, -0.25925, 0.525175, -0.517797, 0.221263, -0.560068, -0.192351, -0.112605, -0.124119, -0.111582, -0.217453, 0.120021, 0.119088, 0.121531, 0.123058, 0.133279, 0.132702, 0.111104, 0.103864, 0.381011, 0.090035, 0.087802, 0.066494, 0.071271, 0.063518, 0.067277, 0.06803, 0.06935, 0.093301, 0.09023]"
C1CCN(CCN2CCCCC2C23CC4CC(CC(C4)C2)C3)CC1,"[-0.112018, -0.144314, -0.018378, -0.205518, -0.059798, -0.074817, -0.218777, -0.019687, -0.147445, -0.11712, -0.17879, 0.071392, 0.111223, -0.216972, 0.044638, -0.183823, 0.046522, -0.192065, 0.046975, -0.189824, -0.212426, -0.207467, -0.018633, -0.145781, 0.064985, 0.064652, 0.073862, 0.068841, 0.038211, 0.051485, 0.051221, 0.066595, 0.051696, 0.061408, 0.063859, 0.035281, 0.068975, 0.074189, 0.065116, 0.064756, 0.074893, 0.076018, 0.023398, 0.073199, 0.076321, 0.042736, 0.066966, 0.067721, 0.043292, 0.069457, 0.067671, 0.043152, 0.068866, 0.066126, 0.075668, 0.073179, 0.067747, 0.073601, 0.056042, 0.036591, 0.068547, 0.066577]"
CCCN1CCN(C(=O)C(CC)N2C(=O)CCn3nc(C)cc32)CC1,"[-0.323013, -0.095701, -0.031151, -0.208745, -0.055676, -0.039204, -0.176675, 0.45024, -0.542733, 0.028307, -0.110033, -0.338679, -0.222698, 0.545413, -0.505036, -0.289958, -0.017783, 0.073711, -0.413447, 0.268996, -0.379363, -0.42079, 0.207951, -0.038599, -0.055033, 0.097864, 0.093835, 0.096006, 0.069166, 0.0663, 0.036669, 0.068251, 0.0807, 0.056631, 0.072456, 0.083242, 0.074105, 0.09605, 0.069995, 0.110095, 0.118965, 0.089371, 0.133594, 0.136217, 0.080376, 0.108298, 0.125653, 0.126245, 0.123773, 0.154592, 0.09842, 0.072616, 0.087323, 0.062888]"
CC(c1ccc(Br)s1)C(CN)N(C)C,"[-0.361632, 0.002731, 0.011604, -0.175312, -0.162823, -0.00225, -0.072721, 0.044661, 0.038022, 0.015171, -0.682797, -0.146897, -0.229883, -0.224893, 0.109779, 0.114496, 0.110642, 0.070463, 0.128309, 0.140709, 0.04594, 0.062677, 0.065424, 0.268606, 0.278374, 0.100051, 0.07184, 0.100843, 0.100791, 0.100656, 0.077417]"
S1C(C)(C)[C@H](C(=O)N)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@@H]12,"[-0.167885, 0.221328, -0.405331, -0.397963, -0.054545, 0.592161, -0.571267, -0.691431, -0.25381, 0.468484, -0.449649, 0.017644, -0.440315, 0.560565, -0.520272, -0.074886, -0.223339, 0.263472, -0.215196, -0.069333, -0.14129, -0.068836, -0.251729, 0.037259, 0.115767, 0.12771, 0.129904, 0.126236, 0.132903, 0.11802, 0.121787, 0.359417, 0.336891, 0.121294, 0.284665, 0.106963, 0.103936, 0.131234, 0.102155, 0.101313, 0.106431, 0.117707, 0.091832]"
COC(=O)c1coc(I)n1,"[-0.123046, -0.262789, 0.569287, -0.50441, -0.006109, 0.04738, -0.142077, 0.289097, 0.036705, -0.375967, 0.111597, 0.106887, 0.106026, 0.147418]"
O=C1CC(C(=O)Nc2cccc(C(=O)O)c2)n2cnnc2N1,"[-0.541627, 0.607176, -0.315633, 0.032378, 0.5131, -0.484654, -0.405103, 0.253478, -0.170914, -0.058349, -0.135008, -0.060242, 0.642939, -0.527732, -0.538453, -0.193797, -0.113602, 0.058469, -0.252, -0.364325, 0.398818, -0.441048, 0.154277, 0.148743, 0.08678, 0.306711, 0.132859, 0.115084, 0.115198, 0.414387, 0.134946, 0.130968, 0.356175]"
CCc1cn(C)c([C@@H]2Cc3ccccc3N2C(=O)CN)n1,"[-0.31527, -0.120131, 0.176366, -0.216959, 0.046763, -0.218197, 0.182811, 0.067794, -0.202677, 0.023213, -0.144205, -0.124145, -0.091302, -0.188458, 0.146665, -0.212697, 0.487184, -0.534526, -0.071442, -0.654751, -0.501011, 0.097001, 0.102793, 0.094269, 0.078308, 0.088084, 0.133945, 0.109191, 0.112012, 0.127514, 0.08916, 0.112862, 0.108802, 0.114842, 0.102335, 0.106629, 0.127181, 0.097521, 0.097198, 0.282325, 0.283004]"
CN(C)C1CCC(NC(=O)c2cccnc2Br)C1,"[-0.223157, -0.178916, -0.22485, 0.128511, -0.180139, -0.166568, 0.191983, -0.441909, 0.535167, -0.562834, -0.112293, -0.038937, -0.14359, 0.111957, -0.345395, 0.225034, -0.11217, -0.247539, 0.074142, 0.094396, 0.096605, 0.070278, 0.101926, 0.095593, 0.045934, 0.074944, 0.071831, 0.078739, 0.077693, 0.066889, 0.294366, 0.132227, 0.127294, 0.100447, 0.088362, 0.093978]"
O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1,"[-0.451471, 0.477408, -0.336677, 0.009427, -0.517962, 0.697684, -0.23723, -0.21571, -0.226561, 0.718906, -0.23742, -0.221701, -0.222634, -0.141739, -0.080146, -0.11359, -0.147977, 0.117457, 0.132509, 0.162792, 0.395073, 0.139858, 0.138207, 0.161498]"
n1c2n(Cc3ccccc3)c(NN)nc2c(N)nc1,"[-0.462783, 0.262452, -0.131707, -0.040087, 0.07427, -0.146629, -0.096764, -0.104885, -0.095091, -0.136498, 0.402381, -0.27101, -0.517644, -0.508787, -0.043573, 0.427357, -0.648199, -0.51554, 0.259681, 0.087654, 0.099668, 0.099795, 0.104397, 0.102805, 0.106174, 0.100841, 0.26519, 0.279684, 0.276636, 0.351764, 0.344695, 0.073755]"
S(=O)(=O)(N1CC(C(C)C)SCC1)c1cc(C#N)ccc1,"[1.102136, -0.55563, -0.554667, -0.305216, -0.051922, -0.028316, 0.112787, -0.367431, -0.366207, -0.168765, -0.164756, -0.000883, -0.092819, -0.094425, 0.058064, 0.278227, -0.431386, -0.084363, -0.072221, -0.0559, 0.091657, 0.074277, 0.073159, 0.052051, 0.105717, 0.110373, 0.105269, 0.10827, 0.104942, 0.104535, 0.126437, 0.101996, 0.093247, 0.071841, 0.137536, 0.129573, 0.127068, 0.125747]"
N#C[C@@H]1CCCN1C(=O)CNCCNc1ccc([N+](=O)[O-])cn1,"[-0.446211, 0.270794, 0.113448, -0.171438, -0.132866, -0.017033, -0.198553, 0.485411, -0.563108, -0.115456, -0.396242, -0.022467, -0.001172, -0.352785, 0.404772, -0.250983, -0.041692, -0.046952, 0.585726, -0.428395, -0.42481, 0.102204, -0.420689, 0.106685, 0.099745, 0.107115, 0.093374, 0.087412, 0.071773, 0.076335, 0.086424, 0.10998, 0.236039, 0.083474, 0.050686, 0.086354, 0.077957, 0.316427, 0.133671, 0.134456, 0.110589]"
CC(C)(C)OC(=O)N1CCC(CO)c2sccc2C1,"[-0.437364, 0.451327, -0.419326, -0.436021, -0.351026, 0.670649, -0.593368, -0.258741, -0.009169, -0.168117, -0.037778, 0.094437, -0.547109, -0.047592, 0.028027, -0.193181, -0.158531, 0.014979, -0.038525, 0.122905, 0.12143, 0.12811, 0.119875, 0.121162, 0.119616, 0.1211, 0.127572, 0.124968, 0.06365, 0.076387, 0.084911, 0.095058, 0.07962, 0.067346, 0.050035, 0.357743, 0.150113, 0.129301, 0.072949, 0.102582]"
Cc1nn(C)c(C)c1CC(C)C(=O)NCC(C)(C)C1CCCCO1,"[-0.368078, 0.183556, -0.430928, 0.15282, -0.236411, 0.106784, -0.373951, -0.146018, -0.144505, -0.049732, -0.343134, 0.533317, -0.576988, -0.415348, -0.028224, 0.146072, -0.38267, -0.379579, 0.14445, -0.201169, -0.115934, -0.172158, 0.061029, -0.295687, 0.12042, 0.113947, 0.127738, 0.10969, 0.109913, 0.131893, 0.133908, 0.12124, 0.12255, 0.084843, 0.086598, 0.068272, 0.106483, 0.111643, 0.108187, 0.289056, 0.062234, 0.085211, 0.106518, 0.103365, 0.115218, 0.109611, 0.098753, 0.110215, 0.028512, 0.085144, 0.082495, 0.067091, 0.071498, 0.078052, 0.078665, 0.041673, 0.061849]"
O=C1N2C(C)(OC(C)=C1)c1c(cc(OC)c(OC)c1)CC2,"[-0.577806, 0.554709, -0.282782, 0.411575, -0.45789, -0.289612, 0.403038, -0.421855, -0.476853, -0.068356, 0.079714, -0.282958, 0.148069, -0.186037, -0.133454, 0.14319, -0.200761, -0.128119, -0.222864, -0.187861, 0.007522, 0.127494, 0.137239, 0.136333, 0.140094, 0.144835, 0.143366, 0.16341, 0.122796, 0.097661, 0.097991, 0.110045, 0.090495, 0.094646, 0.090996, 0.127931, 0.105067, 0.0913, 0.06466, 0.083031]"
CNC(CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl,"[-0.173183, -0.392601, 0.080201, -0.319199, 0.451088, -0.453972, -0.011952, -0.092881, -0.108192, 0.065623, 0.58026, -0.39019, -0.389453, -0.106417, -0.086672, 0.269844, -0.108408, -0.111515, -0.124461, 0.075477, 0.10276, 0.104745, 0.25403, 0.098243, 0.14669, 0.104565, 0.13094, 0.136179, 0.138763, 0.129686]"
COc1cc2c(c(C)c1O)C=C[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C,"[-0.123972, -0.214995, 0.125231, -0.285589, 0.015056, -0.009504, 0.011657, -0.346614, 0.13607, -0.472503, -0.163797, -0.114685, -0.046374, 0.034898, -0.372724, 0.641554, -0.546531, -0.545251, -0.170845, -0.120803, -0.173398, 0.1385, -0.383201, 0.098333, 0.098989, 0.107394, 0.11212, 0.119595, 0.11247, 0.114642, 0.385268, 0.102892, 0.095608, 0.075432, 0.121839, 0.117671, 0.123652, 0.418708, 0.080997, 0.081563, 0.066053, 0.076455, 0.077984, 0.070573, 0.115452, 0.10126, 0.112869]"
NC1CNC(=O)CC1c1ccccc1Br,"[-0.701688, 0.157505, -0.043288, -0.419873, 0.584321, -0.615422, -0.293403, -0.027893, 0.04235, -0.136869, -0.090214, -0.085195, -0.140625, 0.06465, -0.110506, 0.288044, 0.291682, 0.044675, 0.055797, 0.076579, 0.311408, 0.126234, 0.11057, 0.069695, 0.108283, 0.104117, 0.110085, 0.11898]"
CCn1ccnc1CS(=O)(=O)c1ncc(-c2ccccc2)n1C,"[-0.351469, 0.012713, -0.007425, -0.134641, -0.042876, -0.442583, 0.275703, -0.374208, 1.078654, -0.568956, -0.565604, 0.037358, -0.374951, -0.081164, 0.0602, 0.040768, -0.127631, -0.088661, -0.098383, -0.090402, -0.134877, 0.052783, -0.233457, 0.119839, 0.110092, 0.111214, 0.087667, 0.087346, 0.132264, 0.117146, 0.180711, 0.153682, 0.130312, 0.108108, 0.108928, 0.107955, 0.108943, 0.11401, 0.123629, 0.135704, 0.121557]"
C#CCOC(=O)C(CC)N1C(=O)COc2cccc(N)c21,"[-0.339314, -0.009984, 0.09313, -0.272849, 0.565529, -0.4866, -0.010567, -0.115882, -0.326829, -0.218468, 0.508894, -0.508562, -0.077282, -0.222969, 0.199206, -0.260296, -0.066512, -0.261072, 0.245961, -0.643994, -0.067324, 0.249747, 0.102462, 0.10929, 0.088289, 0.092792, 0.092444, 0.097293, 0.107765, 0.099771, 0.128267, 0.102597, 0.133272, 0.107199, 0.121508, 0.313266, 0.32982]"
P(=O)(OC(C)C)(OC(C)C)c1cc(N)ccc1,"[1.18768, -0.765891, -0.448199, 0.329582, -0.407216, -0.398953, -0.459019, 0.333927, -0.402424, -0.407173, -0.197623, -0.194616, 0.305768, -0.671947, -0.206107, -0.070703, -0.12255, 0.036189, 0.115377, 0.126642, 0.111769, 0.111352, 0.125907, 0.117799, 0.043301, 0.116552, 0.12437, 0.119789, 0.126005, 0.110777, 0.115758, 0.129285, 0.324101, 0.319249, 0.117465, 0.104283, 0.099496]"
CCCn1cc(NCC2CC3C=CC2C3)ccc1=O,"[-0.326146, -0.097914, -0.031177, -0.079993, -0.101358, 0.136099, -0.433599, -0.015561, -0.027418, -0.190962, 0.032584, -0.15964, -0.155866, -0.006875, -0.1944, -0.096009, -0.257335, 0.482147, -0.60107, 0.100698, 0.105942, 0.104076, 0.08165, 0.067577, 0.076774, 0.095017, 0.120893, 0.254771, 0.068524, 0.065605, 0.048705, 0.078449, 0.074187, 0.062514, 0.108608, 0.112337, 0.070631, 0.080586, 0.079544, 0.128634, 0.13877]"
OCc1c(Cl)c(I)nc2[nH]ccc12,"[-0.532998, 0.097176, 0.022451, 0.004002, -0.084295, 0.149701, -0.097919, -0.386285, 0.320079, -0.296504, 0.02577, -0.263641, -0.054197, 0.359444, 0.058417, 0.085018, 0.330294, 0.124993, 0.138494]"
NC(C(=O)O)(c1ccc(Br)cc1)C(F)(F)F,"[-0.671537, -0.030837, 0.623212, -0.519021, -0.511987, 0.048261, -0.110947, -0.132891, 0.121355, -0.132265, -0.131664, -0.106027, 0.709589, -0.244696, -0.23708, -0.236148, 0.307722, 0.314049, 0.436158, 0.120576, 0.131065, 0.131, 0.122114]"
O=C(O)C1(N2CCCCCC2)CCCCCCC1,"[-0.550387, 0.609549, -0.541213, 0.073828, -0.201533, -0.021771, -0.143233, -0.122051, -0.119714, -0.134603, -0.034375, -0.184842, -0.105044, -0.12001, -0.124248, -0.11313, -0.097954, -0.188808, 0.417926, 0.049055, 0.072173, 0.065733, 0.066949, 0.060509, 0.059449, 0.062975, 0.058036, 0.07156, 0.079807, 0.074148, 0.045216, 0.082425, 0.075142, 0.059515, 0.061886, 0.056452, 0.064551, 0.054613, 0.066217, 0.064412, 0.057564, 0.06739, 0.063701, 0.086882, 0.075256]"
Nc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)c1ccccc1,"[-0.633445, 0.53539, -0.460602, 0.712976, -0.604011, -0.487662, 0.588327, -0.544172, -0.516828, 1.101088, -0.612695, -0.577823, -0.103741, -0.083012, -0.094387, -0.065389, -0.091607, -0.062856, 0.366924, 0.35269, 0.351292, 0.353821, 0.113603, 0.113978, 0.107369, 0.115504, 0.125268]"
O=C(O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1,"[-0.541498, 0.633294, -0.52561, 0.09283, -0.226821, -0.001222, -0.02891, 0.111351, -0.100356, 0.20447, -0.12351, -0.30984, 0.204869, -0.124046, 0.11003, -0.105899, 0.512531, -0.49796, -0.242963, -0.165745, 0.42627, 0.188697, 0.134876, 0.136165, 0.121205, 0.117792]"
Fc1c(C=NN=C2c3c(cccc3)NC2=O)cccc1,"[-0.148319, 0.279121, -0.075423, 0.111193, -0.181195, -0.215724, 0.092533, -0.081699, 0.22118, -0.21137, -0.051554, -0.141724, -0.069809, -0.43679, 0.508762, -0.501553, -0.077541, -0.124025, -0.034528, -0.232916, 0.093065, 0.129569, 0.105717, 0.108367, 0.101901, 0.346106, 0.112075, 0.116233, 0.111976, 0.146373]"
CCN(CC)C(=NO)NC(=O)NS(=O)(=O)c1ccc(C)cc1,"[-0.3618, 0.031937, -0.194303, 0.035893, -0.357433, 0.414883, -0.328353, -0.403242, -0.515732, 0.726827, -0.559082, -0.626978, 1.205101, -0.556642, -0.579554, -0.141586, -0.037347, -0.159514, 0.195318, -0.386879, -0.163639, -0.065779, 0.100434, 0.119734, 0.110515, 0.066746, 0.059812, 0.057383, 0.072956, 0.11172, 0.10167, 0.109132, 0.381021, 0.323464, 0.348048, 0.12157, 0.122763, 0.129463, 0.126706, 0.122824, 0.119961, 0.121983]"
COc1ccc2c3c1OC1C=C(C=O)CC4(O)C(C2)N(C)CCC314,"[-0.131665, -0.196373, 0.14923, -0.226884, -0.166111, 0.065229, -0.109122, 0.116618, -0.261656, 0.172856, -0.133402, 0.026542, 0.324565, -0.431037, -0.244889, 0.273016, -0.571693, 0.025903, -0.209169, -0.188147, -0.230005, -0.024664, -0.200224, -0.008815, 0.109476, 0.095666, 0.095471, 0.114851, 0.108141, 0.07597, 0.118466, 0.043242, 0.10603, 0.106116, 0.350103, 0.067043, 0.094424, 0.090981, 0.105098, 0.080021, 0.101523, 0.051884, 0.078005, 0.087762, 0.099621]"
N#CC1(C#N)N[C@@H](c2ccsc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12,"[-0.368326, 0.240679, 0.224361, 0.235632, -0.365863, -0.449298, 0.151803, 0.005753, -0.153544, -0.180811, 0.110734, -0.227415, -0.172481, 0.513891, -0.460989, -0.237006, 0.192338, -0.165448, -0.08146, -0.098237, -0.082265, -0.161992, 0.505374, -0.456801, -0.169203, 0.298892, 0.08414, 0.12974, 0.1535, 0.142983, 0.128789, 0.130047, 0.107728, 0.105292, 0.111084, 0.109614, 0.148765]"
Nc1nc2nc(-c3ccc(Cl)cc3)oc2c(=O)[nH]1,"[-0.691674, 0.610853, -0.554963, 0.334232, -0.463462, 0.37936, -0.026774, -0.066028, -0.157609, 0.170488, -0.125662, -0.15557, -0.073137, -0.162163, -0.085006, 0.507942, -0.551636, -0.470733, 0.361357, 0.354449, 0.121626, 0.135113, 0.134715, 0.122087, 0.352193]"
COc1cccc(OC)c1Cn1cnc2nccnc2c1=O,"[-0.132256, -0.205486, 0.229968, -0.277836, -0.033397, -0.278, 0.243218, -0.18213, -0.133557, -0.177224, -0.035339, -0.114744, 0.235662, -0.451346, 0.330176, -0.331746, 0.087971, 0.035999, -0.253672, -0.013021, 0.459828, -0.498094, 0.099692, 0.111431, 0.101032, 0.120457, 0.111222, 0.118699, 0.09907, 0.113867, 0.098535, 0.112333, 0.098507, 0.101207, 0.101591, 0.107383]"
S(c1ncccc1C(F)(F)F)CC(=NO)N,"[-0.054053, 0.20578, -0.326774, 0.120333, -0.159349, -0.018324, -0.215431, 0.773319, -0.254727, -0.245283, -0.245157, -0.230752, 0.385685, -0.351096, -0.389475, -0.670226, 0.099029, 0.129935, 0.131042, 0.14845, 0.141063, 0.381851, 0.339855, 0.304305]"
Brc1ccc(-c2nc(CC(=NO)N)sc2)cc1,"[-0.153252, 0.112066, -0.141774, -0.110167, 0.043114, 0.175224, -0.411194, 0.228797, -0.271622, 0.401402, -0.361105, -0.399554, -0.683742, 0.050879, -0.268693, -0.109297, -0.141632, 0.13199, 0.121119, 0.144206, 0.146064, 0.389612, 0.333514, 0.345607, 0.175131, 0.121244, 0.132064]"
Clc1cc2c(nc(NCC3(CS(=O)(=O)C)CC3)cc2C#N)cc1,"[-0.126917, 0.151365, -0.195923, -0.007993, 0.217237, -0.441484, 0.391377, -0.374129, -0.032999, 0.147005, -0.361761, 1.189172, -0.611477, -0.623479, -0.524822, -0.267937, -0.259691, -0.233162, 0.067978, 0.281309, -0.415149, -0.143967, -0.127455, 0.132817, 0.287809, 0.084015, 0.084075, 0.136844, 0.156797, 0.187484, 0.178788, 0.152594, 0.123348, 0.117975, 0.119957, 0.131225, 0.155019, 0.124187, 0.129968]"
Cc1cc(-c2nn3c(-c4ccsc4)nnc3s2)on1,"[-0.38818, 0.282481, -0.296129, 0.16837, 0.093653, -0.185905, 0.063146, 0.210817, 0.010489, -0.128246, -0.189003, 0.133389, -0.222703, -0.265946, -0.281777, 0.157101, 0.08322, -0.042192, -0.253676, 0.142817, 0.143178, 0.142383, 0.175386, 0.133211, 0.160195, 0.153921]"
N[C@H]1CCCC[C@H]1NS(=O)(=O)C=Cc1ccccc1,"[-0.698831, 0.157942, -0.17473, -0.12346, -0.119957, -0.190339, 0.124142, -0.580425, 1.227612, -0.610235, -0.581818, -0.327344, -0.008652, 0.086145, -0.135518, -0.092948, -0.089251, -0.094855, -0.131841, 0.274358, 0.273281, 0.038684, 0.082162, 0.080241, 0.073016, 0.066708, 0.07027, 0.071833, 0.085657, 0.072167, 0.040957, 0.301469, 0.169385, 0.112777, 0.115251, 0.109426, 0.105365, 0.110467, 0.110889]"
NCc1ccc(Br)cc1I,"[-0.666, 0.026094, 0.035376, -0.113594, -0.136419, 0.123069, -0.126478, -0.170287, 0.02651, -0.073952, 0.267976, 0.282985, 0.067617, 0.076313, 0.120143, 0.127151, 0.133496]"
Cc1ccc(O)c(CN2CCC(C(C)N)CC2)n1,"[-0.402107, 0.287565, -0.1868, -0.19804, 0.220502, -0.484101, 0.140266, -0.085863, -0.197901, -0.017904, -0.176533, -0.029483, 0.224699, -0.383774, -0.732378, -0.178805, -0.01962, -0.411464, 0.121648, 0.121249, 0.123642, 0.123746, 0.128928, 0.402553, 0.05907, 0.084544, 0.044882, 0.049861, 0.079288, 0.074031, 0.049609, 0.028669, 0.109863, 0.109721, 0.106884, 0.288202, 0.278732, 0.068802, 0.071256, 0.069245, 0.037317]"
NC(=O)c1ccc(-c2nnn(CC3OCCc4ccccc43)n2)cc1,"[-0.705854, 0.599541, -0.589356, -0.031779, -0.102623, -0.108257, 0.026975, 0.248102, -0.281245, -0.132551, 0.275957, -0.12793, 0.147319, -0.305218, 0.069972, -0.213105, 0.080329, -0.151723, -0.097879, -0.105112, -0.137495, -0.022347, -0.33862, -0.101432, -0.115616, 0.345134, 0.361368, 0.11877, 0.120105, 0.107558, 0.130752, 0.051019, 0.052718, 0.074265, 0.09971, 0.097242, 0.106929, 0.105625, 0.107534, 0.108711, 0.115498, 0.117005]"
Clc1ccccc1C1(N2CCNCC2)CCOCC1,"[-0.095834, 0.104994, -0.162412, -0.08237, -0.098971, -0.10496, -0.011395, 0.199076, -0.22942, -0.054232, -0.012123, -0.43322, -0.007267, -0.058821, -0.247141, 0.083945, -0.299317, 0.078145, -0.247905, 0.123449, 0.110662, 0.103677, 0.103523, 0.072773, 0.059027, 0.056514, 0.05126, 0.208212, 0.067394, 0.058584, 0.044198, 0.061864, 0.082045, 0.091459, 0.043396, 0.06078, 0.054619, 0.047056, 0.093087, 0.085648]"
S1(=O)(=O)n2c3c(cccc3)c(C)c2-c2c1cccc2,"[1.169989, -0.542852, -0.542938, -0.276158, 0.176663, -0.043562, -0.127002, -0.125826, -0.090281, -0.186613, 0.04263, -0.343983, 0.030105, 0.059606, -0.148979, -0.06456, -0.09736, -0.064651, -0.116999, 0.110652, 0.105325, 0.106334, 0.126157, 0.120255, 0.125709, 0.120148, 0.126235, 0.118594, 0.116775, 0.11659]"
Cc1sc(=O)n(Cc2ccc(CN)cc2)c1-c1cccs1,"[-0.34532, 0.010606, -0.073213, 0.42666, -0.510218, -0.128069, -0.054079, 0.06256, -0.135057, -0.141936, 0.058781, 0.029527, -0.692894, -0.149593, -0.133367, 0.048545, -0.015823, -0.150909, -0.115651, -0.183415, 0.092035, 0.123865, 0.126368, 0.129433, 0.087861, 0.109818, 0.100267, 0.103028, 0.066471, 0.064993, 0.280972, 0.288094, 0.106822, 0.108137, 0.130461, 0.123014, 0.151224]"
O=c1c2nc3c(oc-2cc(N(C)C)c1)cc(N(C)C)cc3,"[-0.531743, 0.402225, 0.057265, -0.27264, 0.075098, 0.233944, -0.173591, 0.224049, -0.339898, 0.244794, -0.044853, -0.226174, -0.223666, -0.439406, -0.334829, 0.218488, -0.044256, -0.225981, -0.228437, -0.221185, -0.101609, 0.139293, 0.117448, 0.10095, 0.105787, 0.111759, 0.100678, 0.11232, 0.127603, 0.140578, 0.11807, 0.107039, 0.10051, 0.118478, 0.107869, 0.100275, 0.115437, 0.128313]"
CNCc1cc(-c2ccccc2OC(C)C)oc1COC,"[-0.176109, -0.387999, 0.008369, -0.033058, -0.279669, 0.189354, -0.08877, -0.106055, -0.143322, -0.078492, -0.241719, 0.238011, -0.250137, 0.290471, -0.398506, -0.409931, -0.203151, 0.116965, -0.001902, -0.253509, -0.134666, 0.091306, 0.064602, 0.087994, 0.239057, 0.047464, 0.069441, 0.137401, 0.105794, 0.105549, 0.103225, 0.118969, 0.03431, 0.118335, 0.119684, 0.121964, 0.123918, 0.113196, 0.124296, 0.080301, 0.077214, 0.10152, 0.077006, 0.081279]"
C#CCN(Cc1ccc(OC)cc1)c1nc(CCN)nc2ccccc12,"[-0.365866, 0.008795, 0.010524, -0.229339, -0.064576, 0.044881, -0.106907, -0.244629, 0.252511, -0.228086, -0.132123, -0.225565, -0.130425, 0.351338, -0.468894, 0.432894, -0.272032, 0.086341, -0.704292, -0.492613, 0.243424, -0.179652, -0.05996, -0.104122, -0.08599, -0.095404, 0.255123, 0.091752, 0.101039, 0.064607, 0.094294, 0.108208, 0.127379, 0.097989, 0.111819, 0.099347, 0.131948, 0.115692, 0.104152, 0.110204, 0.064995, 0.056866, 0.278425, 0.289666, 0.122111, 0.113347, 0.117192, 0.103612]"
Cc1snc(SCc2ccc(F)cc2)c1C#N,"[-0.369073, 0.115194, 0.186054, -0.390621, 0.181396, -0.045567, -0.175237, 0.079121, -0.107839, -0.225735, 0.303819, -0.167792, -0.227475, -0.109167, -0.119185, 0.303396, -0.439163, 0.145441, 0.151204, 0.14741, 0.119855, 0.120335, 0.116024, 0.144145, 0.144027, 0.119435]"
CCOc1ccccc1C(C#CCNC(N)=O)N1CCOCC1,"[-0.371443, 0.116139, -0.250523, 0.224759, -0.235863, -0.071818, -0.136157, -0.105243, -0.066732, 0.123219, -0.127972, -0.131499, 0.095203, -0.473261, 0.737302, -0.75582, -0.667837, -0.227517, -0.071322, 0.04858, -0.311118, 0.050187, -0.076551, 0.11957, 0.119278, 0.110386, 0.071138, 0.057313, 0.120413, 0.106308, 0.102706, 0.099807, 0.089851, 0.079064, 0.091071, 0.308814, 0.336126, 0.36119, 0.072795, 0.061126, 0.048517, 0.073479, 0.041794, 0.062152, 0.069323, 0.083065]"
CC(C)(CO)CN1Cc2c(ccc3ccccc23)C1CN,"[-0.384722, 0.159493, -0.387528, 0.071692, -0.544141, -0.08911, -0.225176, -0.071218, -0.012617, 0.004046, -0.137709, -0.148433, 0.060964, -0.140778, -0.102266, -0.095051, -0.144616, 0.029965, 0.051439, 0.017037, -0.678192, 0.115215, 0.103644, 0.112224, 0.109623, 0.104046, 0.109994, 0.060082, 0.034473, 0.359509, 0.070931, 0.057512, 0.073941, 0.080871, 0.1069, 0.109214, 0.108289, 0.102513, 0.10334, 0.107903, 0.04914, 0.069023, 0.07676, 0.283292, 0.258481]"
Nc1nc(N)nc(C=Cc2cnc3ccccn23)n1,"[-0.686314, 0.647244, -0.652621, 0.64715, -0.679624, -0.608731, 0.470195, -0.207018, -0.08801, 0.052826, -0.007603, -0.45497, 0.290618, -0.188279, -0.06871, -0.162928, 0.013023, -0.008948, -0.606093, 0.358168, 0.356571, 0.353818, 0.359448, 0.120672, 0.110508, 0.1286, 0.144166, 0.118492, 0.129139, 0.119209]"
CS(=O)(=O)N(C(=O)c1cnns1)c1cccc(O)c1,"[-0.528751, 1.248787, -0.571947, -0.57412, -0.477254, 0.568035, -0.424658, -0.142238, 0.021725, -0.105718, -0.167701, 0.22161, 0.205407, -0.217268, -0.03993, -0.249692, 0.350274, -0.491469, -0.274912, 0.190943, 0.205993, 0.190716, 0.150127, 0.115505, 0.110108, 0.132204, 0.399526, 0.154697]"
C=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O)C2,"[-0.250445, -0.057861, 0.569454, -0.559698, -0.318955, 0.35269, -0.419086, -0.224425, -0.159009, -0.059936, 0.108514, -0.168816, -0.162067, -0.049391, 0.129305, -0.369628, -0.185512, -0.114287, -0.170458, 0.033397, -0.374143, 0.642897, -0.556021, -0.524617, -0.289241, 0.148298, 0.141565, 0.123801, 0.12244, 0.125827, 0.099912, 0.09538, 0.088229, 0.080786, 0.056052, 0.08385, 0.063356, 0.081071, 0.068374, 0.060121, 0.108574, 0.112306, 0.096983, 0.071923, 0.079867, 0.075352, 0.060447, 0.081739, 0.078726, 0.117334, 0.114867, 0.115376, 0.414103, 0.108968, 0.101713]"
O=C(N1CC(C)OC(C)C1)/C(=C\c1ccccc1)C,"[-0.558927, 0.467125, -0.161249, -0.113473, 0.218318, -0.390231, -0.330046, 0.21759, -0.393884, -0.101143, 0.033627, -0.198055, 0.107888, -0.143082, -0.097347, -0.106198, -0.090439, -0.141977, -0.355746, 0.073715, 0.089494, 0.030384, 0.119465, 0.117624, 0.117593, 0.032796, 0.118539, 0.118955, 0.11954, 0.103081, 0.08223, 0.115736, 0.105355, 0.103308, 0.102698, 0.104699, 0.112912, 0.12307, 0.125659, 0.120399]"
CC(C)(C)c1cnc(S(=O)(=O)CCCC#N)s1,"[-0.384363, 0.248609, -0.385583, -0.38994, -0.029207, -0.021665, -0.301695, -0.035338, 1.095533, -0.585044, -0.584972, -0.291841, -0.088658, -0.156071, 0.331985, -0.474138, 0.124058, 0.12335, 0.115127, 0.114127, 0.112119, 0.1147, 0.119909, 0.121124, 0.115505, 0.113733, 0.122629, 0.142698, 0.143195, 0.10051, 0.101495, 0.13472, 0.133392]"
CCc1cc2sc(C(C)=O)c(N)n2c1Br,"[-0.317896, -0.094001, 0.029649, -0.29867, 0.09382, 0.00538, -0.337363, 0.510286, -0.449017, -0.535381, 0.421102, -0.607851, -0.097252, 0.023052, -0.063297, 0.105377, 0.105066, 0.106707, 0.078689, 0.078425, 0.152864, 0.139555, 0.139779, 0.141599, 0.34529, 0.324087]"
CCC(c1ccccc1)N1C(=O)c2ccccc2S1(=O)=O,"[-0.317098, -0.135512, 0.126541, 0.047832, -0.124653, -0.098745, -0.103242, -0.097553, -0.140191, -0.363071, 0.492323, -0.482371, -0.047273, -0.068358, -0.064161, -0.072731, -0.061978, -0.115314, 1.135519, -0.541735, -0.5441, 0.098398, 0.107592, 0.102356, 0.08609, 0.086366, 0.072307, 0.111793, 0.104477, 0.102233, 0.10387, 0.105204, 0.125554, 0.118967, 0.122045, 0.12862]"
CCc1cccc(C)c1N1C2CCCC1CC(N)C2,"[-0.315186, -0.114893, 0.047109, -0.171027, -0.1037, -0.176191, 0.092338, -0.362435, 0.051067, -0.252361, 0.141714, -0.186911, -0.101865, -0.186514, 0.147904, -0.246111, 0.228974, -0.713649, -0.242632, 0.0989, 0.097982, 0.097314, 0.071926, 0.067977, 0.10073, 0.1007, 0.102175, 0.115408, 0.116385, 0.107254, 0.049143, 0.073082, 0.068021, 0.065795, 0.057195, 0.070684, 0.070602, 0.048602, 0.083958, 0.081851, 0.010796, 0.276375, 0.274585, 0.079725, 0.077204]"
CN(Cc1c(Cl)nc2sccn12)c1nccnc1C#N,"[-0.236214, -0.088546, -0.057582, -0.002172, 0.150809, -0.052022, -0.465036, 0.216502, 0.087963, -0.226581, -0.023559, -0.010829, 0.252104, -0.347927, 0.097888, 0.003877, -0.265006, 0.047076, 0.264127, -0.427306, 0.123274, 0.107513, 0.125163, 0.098172, 0.099217, 0.175061, 0.1413, 0.104996, 0.107738]"
COCCNc1nc(-c2scnc2C(C)C)cs1,"[-0.134056, -0.257192, 0.034823, -0.009566, -0.370093, 0.321487, -0.479977, 0.217219, -0.114037, 0.05248, 0.001346, -0.341251, 0.151883, 0.078609, -0.351273, -0.355784, -0.295377, 0.020861, 0.079934, 0.079969, 0.100821, 0.057791, 0.055998, 0.074614, 0.086193, 0.305774, 0.13695, 0.053337, 0.106208, 0.102514, 0.106142, 0.107375, 0.112072, 0.104329, 0.159874]"
COc1ccc(OC)c(C2NCCC23C(=O)Nc2ccccc23)c1,"[-0.12886, -0.218439, 0.238481, -0.226014, -0.211972, 0.189369, -0.209852, -0.121344, -0.039582, 0.111158, -0.453396, 0.019823, -0.179346, -0.043309, 0.526897, -0.536407, -0.420797, 0.194562, -0.208269, -0.09033, -0.131407, -0.108869, -0.03477, -0.224629, 0.090002, 0.106606, 0.09105, 0.11848, 0.118419, 0.087358, 0.100872, 0.088716, 0.067729, 0.239288, 0.075455, 0.057582, 0.087822, 0.09169, 0.330336, 0.119718, 0.100839, 0.098085, 0.110297, 0.126958]"
CCC(C)NC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1,"[-0.319067, -0.135845, 0.217109, -0.390491, -0.437965, 0.524994, -0.568654, 0.012196, -0.153396, -0.053922, -0.156885, 0.495496, -0.521029, -0.226265, -0.055604, 0.034573, -0.251965, -0.133656, 0.635906, -0.584806, -0.421716, 0.25167, -0.222486, 0.102142, 0.101601, 0.097866, 0.072328, 0.075267, 0.061452, 0.117615, 0.115115, 0.111553, 0.294834, 0.120451, 0.122221, 0.101563, 0.092457, 0.073095, 0.058045, 0.081224, 0.081738, 0.10112, 0.339115, 0.141006]"
CSc1nc(N)c(-c2cc(C)ccc2N)c(=O)[nH]1,"[-0.334142, -0.061055, 0.373184, -0.514468, 0.453675, -0.632031, -0.318614, -0.000968, -0.179797, 0.122125, -0.367429, -0.153744, -0.220786, 0.228193, -0.667338, 0.539853, -0.573243, -0.415301, 0.138326, 0.13914, 0.159213, 0.343447, 0.325689, 0.112455, 0.112042, 0.111886, 0.113515, 0.104789, 0.113537, 0.301457, 0.315298, 0.33109]"
Cc1coc2c1C(NC(=O)c1cccs1)CCC2,"[-0.344425, 0.0491, -0.087291, -0.16855, 0.188013, -0.181493, 0.168547, -0.430003, 0.551842, -0.580074, -0.116806, -0.132456, -0.116683, -0.188319, 0.112443, -0.189091, -0.106864, -0.199662, 0.112261, 0.12229, 0.116826, 0.120398, 0.057162, 0.306363, 0.132987, 0.129363, 0.155101, 0.081928, 0.087188, 0.075997, 0.077984, 0.093886, 0.102038]"
CN(C)C1C(OC2CC2)=CC=CC1NS(C)(=O)=O,"[-0.225423, -0.139431, -0.228317, -0.011135, 0.21643, -0.239271, 0.162588, -0.265269, -0.271796, -0.28482, -0.068938, -0.204103, 0.155181, -0.582516, 1.275257, -0.536844, -0.62208, -0.601511, 0.102575, 0.098444, 0.072794, 0.078954, 0.09397, 0.100304, 0.078997, 0.071958, 0.119301, 0.130281, 0.124432, 0.124459, 0.120989, 0.10394, 0.104893, 0.067855, 0.312138, 0.187758, 0.191685, 0.186271]"
CC(C)c1cccc(C(C)C)c1N1CC(C#N)CC1=O,"[-0.358974, 0.09671, -0.363852, 0.019451, -0.146695, -0.088341, -0.148924, 0.017297, 0.092835, -0.357265, -0.365572, 0.060764, -0.212235, -0.050324, 0.007813, 0.288405, -0.453002, -0.291152, 0.530119, -0.535361, 0.105169, 0.10502, 0.107798, 0.04749, 0.102671, 0.105428, 0.107676, 0.101988, 0.103131, 0.107978, 0.037174, 0.109359, 0.10686, 0.108759, 0.107794, 0.111572, 0.104218, 0.092847, 0.089314, 0.116615, 0.138376, 0.141066]"
Cc1cccc(-c2cnoc2C2CNCCN2C)c1,"[-0.376326, 0.17126, -0.1736, -0.086213, -0.160327, 0.101947, -0.11726, -0.016497, -0.239521, -0.048134, 0.143285, 0.030494, -0.028377, -0.40895, -0.001761, -0.055599, -0.184599, -0.23044, -0.2091, 0.117697, 0.118867, 0.119528, 0.106297, 0.104932, 0.100154, 0.142604, 0.073826, 0.07799, 0.04795, 0.246631, 0.035313, 0.072199, 0.072896, 0.055991, 0.081877, 0.104772, 0.099587, 0.110607]"
C/C=C(\c1ccccc1OCC(O)CNC(C)(C)C)n1ccnc1,"[-0.307251, -0.127623, 0.107795, -0.07072, -0.101435, -0.139624, -0.062395, -0.234822, 0.232864, -0.238136, -0.012012, 0.196749, -0.566652, -0.035884, -0.473877, 0.376556, -0.404044, -0.403156, -0.417353, -0.019137, -0.119008, -0.037, -0.406672, 0.092005, 0.113498, 0.114691, 0.110142, 0.110016, 0.108767, 0.106138, 0.106861, 0.125031, 0.075264, 0.063881, 0.04433, 0.333163, 0.066016, 0.076887, 0.245378, 0.11332, 0.108523, 0.11037, 0.10896, 0.118219, 0.109488, 0.111651, 0.109915, 0.110938, 0.130215, 0.120905, 0.118266]"
Cc1c(C(C)NS(N)(=O)=O)oc2ccc(F)cc12,"[-0.331639, -0.016115, 0.106931, 0.175077, -0.392251, -0.588774, 1.363488, -0.807604, -0.616391, -0.604525, -0.197635, 0.178199, -0.166091, -0.229862, 0.284139, -0.170376, -0.264797, -0.021011, 0.118852, 0.125439, 0.118683, 0.082839, 0.124263, 0.12272, 0.122069, 0.320973, 0.370136, 0.36556, 0.141547, 0.141543, 0.144615]"
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@H](N)C[C@]12C,"[-0.472941, 0.535769, -0.505367, -0.157419, -0.148763, -0.156976, -0.049177, -0.023248, -0.154897, -0.157338, -0.00263, -0.242576, 0.263635, -0.602686, -0.180062, -0.182142, 0.135167, -0.384302, -0.122013, 0.191726, -0.712831, -0.239688, 0.154203, -0.384983, 0.149819, 0.139273, 0.139633, 0.089757, 0.071847, 0.076236, 0.071293, 0.072, 0.056649, 0.054653, 0.071947, 0.069759, 0.070842, 0.072677, 0.053625, 0.076299, 0.085305, 0.015799, 0.377351, 0.080451, 0.084567, 0.071151, 0.072887, 0.103331, 0.110327, 0.107443, 0.05704, 0.042009, 0.281372, 0.268265, 0.081172, 0.082149, 0.111735, 0.108571, 0.122303]"
COc1cc(OC)c(-c2cc(CN)c(C3CC3)o2)c(OC)c1,"[-0.133191, -0.206177, 0.31755, -0.415054, 0.284643, -0.192865, -0.127909, -0.260769, 0.216696, -0.29511, -0.089809, 0.067558, -0.693588, 0.142422, -0.072125, -0.2257, -0.220242, -0.200042, 0.279375, -0.194641, -0.125663, -0.41318, 0.099277, 0.099237, 0.108716, 0.13642, 0.096603, 0.0984, 0.092841, 0.146729, 0.067762, 0.060621, 0.280117, 0.277563, 0.09781, 0.117316, 0.111087, 0.112157, 0.116458, 0.107413, 0.096707, 0.097684, 0.136903]"
S=C1N(CCc2cc(F)ccc2)[C@@H]([C@@H](O)C)CN1,"[-0.60452, 0.381678, -0.161205, -0.002314, -0.205319, 0.143934, -0.298175, 0.309016, -0.169755, -0.252029, -0.051878, -0.176536, 0.04768, 0.251908, -0.572506, -0.421035, -0.007238, -0.378432, 0.076109, 0.075079, 0.088969, 0.095283, 0.136926, 0.139804, 0.106575, 0.111701, 0.071769, 0.032384, 0.381404, 0.124034, 0.125125, 0.115978, 0.078273, 0.090007, 0.317307]"
O=C(OC)C[C@@]12O[C@@H]([C@@](CCC[C@@H](CO)C)(C)OC1)CC2,"[-0.533244, 0.639007, -0.264474, -0.129274, -0.373575, 0.280396, -0.339826, 0.115009, 0.262863, -0.212503, -0.114848, -0.162525, 0.0501, 0.088287, -0.566759, -0.359408, -0.428808, -0.294159, -0.039684, -0.181961, -0.219466, 0.102261, 0.111359, 0.103636, 0.134016, 0.139881, 0.066471, 0.079628, 0.08317, 0.068499, 0.074435, 0.069132, 0.065905, 0.056138, 0.040062, 0.034005, 0.376607, 0.099734, 0.102451, 0.101147, 0.114116, 0.122091, 0.122368, 0.067924, 0.084235, 0.087552, 0.086461, 0.093557, 0.098012]"
O=C(O)c1c(Cl)nc(Cl)c(Cl)c1Cl,"[-0.523749, 0.665, -0.534728, -0.197825, 0.302848, -0.060835, -0.369326, 0.270355, -0.06106, -0.01367, -0.040224, 0.140738, -0.020993, 0.443471]"
[S@@](=O)(=NC(=O)N)([C@@H](c1cnc(C(F)(F)F)cc1)C)C,"[1.096793, -0.579109, -0.740423, 0.791333, -0.685406, -0.732859, -0.102114, 0.02954, 0.075711, -0.299123, 0.040087, 0.73758, -0.249879, -0.248701, -0.241969, -0.121205, -0.064013, -0.35717, -0.522697, 0.3541, 0.345281, 0.141385, 0.111154, 0.133702, 0.119079, 0.117351, 0.138346, 0.132969, 0.184091, 0.213171, 0.182997]"
CC(C(=O)N(C)C)N(C)Cc1ccnn1-c1ccccc1,"[-0.370985, 0.037204, 0.435157, -0.527028, -0.09594, -0.226256, -0.220203, -0.178071, -0.234402, -0.093962, 0.124566, -0.29148, -0.004889, -0.333142, 0.081272, 0.148327, -0.153293, -0.081029, -0.102954, -0.07185, -0.158495, 0.120993, 0.123181, 0.115674, 0.058559, 0.103996, 0.117315, 0.095391, 0.09869, 0.099788, 0.116031, 0.090791, 0.102233, 0.089284, 0.088702, 0.067243, 0.146765, 0.117723, 0.122184, 0.108641, 0.105822, 0.106592, 0.121853]"
S1(=O)(=O)n2c(ccc2)C(C(=O)OCC)Nc2c1cccc2,"[1.147864, -0.539988, -0.533081, -0.201518, 0.09478, -0.220288, -0.182664, -0.047341, -0.039099, 0.582722, -0.512872, -0.276837, 0.124433, -0.366159, -0.380088, 0.275838, -0.247705, -0.061507, -0.142264, -0.039633, -0.208819, 0.138304, 0.134765, 0.127155, 0.110746, 0.0672, 0.072103, 0.119145, 0.118733, 0.119133, 0.290146, 0.118942, 0.115196, 0.10937, 0.133289]"
Clc1ccc(C(=O)ON=C(N)Cn2ncnc2)cc1,"[-0.125076, 0.175756, -0.158588, -0.063108, -0.072459, 0.535686, -0.502319, -0.170775, -0.363442, 0.407711, -0.649292, -0.159156, 0.146149, -0.343979, 0.148598, -0.420567, 0.095271, -0.065374, -0.160011, 0.133338, 0.124318, 0.335217, 0.355498, 0.125565, 0.147967, 0.124138, 0.13719, 0.12489, 0.136853]"
O=C(O)C1CCCC(Nc2ncnc3ccsc23)C1,"[-0.576658, 0.665987, -0.548376, -0.103287, -0.138879, -0.114861, -0.188116, 0.175179, -0.420033, 0.392109, -0.474477, 0.267818, -0.44718, 0.254233, -0.186691, -0.135073, 0.067545, -0.192741, -0.204656, 0.426279, 0.091279, 0.084873, 0.083127, 0.068706, 0.076714, 0.087971, 0.0809, 0.04137, 0.290153, 0.078184, 0.148653, 0.158971, 0.096898, 0.094082]"
CCOC(=O)C1C(=O)C(=O)N(C)C1c1ccccc1,"[-0.367327, 0.122096, -0.283451, 0.612217, -0.532412, -0.29077, 0.390928, -0.376805, 0.369389, -0.511027, -0.094236, -0.212462, 0.065688, 0.039162, -0.143015, -0.087929, -0.099957, -0.091104, -0.135443, 0.119418, 0.119394, 0.116599, 0.069234, 0.073767, 0.148398, 0.118075, 0.128081, 0.111893, 0.074645, 0.112166, 0.107647, 0.107092, 0.109991, 0.110059]"
CC(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O,"[-0.479453, 0.64364, -0.606554, -0.458946, 0.162177, -0.389577, 0.227156, 0.020124, -0.119072, -0.096428, -0.086156, -0.095322, -0.11289, -0.082397, -0.093603, -0.112261, -0.061308, -0.196311, 0.208586, -0.415646, 0.495694, -0.522699, 0.148664, 0.147144, 0.154528, 0.315256, 0.070191, 0.106501, 0.108324, 0.103571, 0.108829, 0.111862, 0.110658, 0.113563, 0.112821, 0.128623, 0.330711]"
NC(=O)c1cnc(NC(=O)C#Cc2ccccc2)s1,"[-0.703159, 0.608767, -0.588112, -0.197214, 0.058791, -0.422173, 0.327753, -0.397996, 0.621745, -0.489625, -0.255876, 0.014007, 0.101787, -0.119076, -0.090972, -0.083944, -0.08685, -0.117385, 0.087475, 0.362853, 0.341581, 0.118323, 0.337162, 0.118582, 0.114312, 0.110355, 0.11078, 0.118109]"
Cc1nccnc1C1NCCC1NC(=O)OC(C)(C)C,"[-0.405258, 0.247199, -0.337739, 0.037625, 0.021791, -0.282098, 0.131782, 0.039938, -0.442213, 0.020375, -0.217569, 0.141396, -0.508348, 0.726453, -0.613555, -0.357105, 0.452095, -0.437125, -0.440191, -0.424489, 0.131038, 0.124275, 0.130484, 0.097999, 0.101608, 0.073696, 0.248262, 0.053786, 0.06954, 0.084831, 0.085483, 0.061448, 0.283823, 0.120412, 0.124953, 0.12447, 0.12694, 0.120715, 0.123289, 0.119348, 0.119618, 0.121018]"
O(c1ccc(N2C3CC(c4c(N)nc(N)nc4)CC2CC3)cc1)C,"[-0.224548, 0.235601, -0.202694, -0.173959, 0.162648, -0.259141, 0.132103, -0.220689, 0.045556, -0.189786, 0.44773, -0.657972, -0.6012, 0.607312, -0.696733, -0.537033, 0.122665, -0.214446, 0.121707, -0.187702, -0.184951, -0.179284, -0.235399, -0.129841, 0.127798, 0.116448, 0.054659, 0.084022, 0.080629, 0.044881, 0.343972, 0.324659, 0.348568, 0.348763, 0.088328, 0.083401, 0.080428, 0.057747, 0.080689, 0.078219, 0.079729, 0.080263, 0.110188, 0.116692, 0.090212, 0.092683, 0.107075]"
O=C1N(C)C(=O)C(C(=Nc2ccncc2)C)C(=O)N1C,"[-0.521832, 0.590115, -0.206567, -0.204201, 0.532207, -0.484864, -0.334191, 0.383442, -0.384425, 0.275191, -0.242077, 0.10892, -0.379442, 0.109908, -0.244526, -0.433785, 0.52967, -0.483761, -0.203354, -0.207758, 0.126236, 0.125451, 0.117462, 0.175499, 0.134207, 0.085065, 0.083891, 0.13743, 0.151095, 0.150639, 0.143055, 0.119133, 0.126223, 0.125946]"
OC12CC3CC(C1)C(N1CCN4CCCC4C1)C(C3)C2,"[-0.602489, 0.360348, -0.264603, 0.052379, -0.190657, -0.00278, -0.233883, 0.058926, -0.228921, -0.046814, -0.04888, -0.245446, -0.020255, -0.141952, -0.167422, 0.105215, -0.089608, 0.000149, -0.187945, -0.259832, 0.370533, 0.081812, 0.086093, 0.047204, 0.073736, 0.070999, 0.053832, 0.086518, 0.088431, 0.023854, 0.061598, 0.05228, 0.049678, 0.069249, 0.043791, 0.059606, 0.068537, 0.075826, 0.074726, 0.081533, 0.029458, 0.076407, 0.059737, 0.051764, 0.072491, 0.072942, 0.086449, 0.085388]"
CC(C)(C)OC(=O)CCc1csc(CCN)c1,"[-0.437272, 0.450532, -0.438065, -0.423564, -0.341136, 0.640853, -0.549568, -0.278882, -0.138585, 0.104706, -0.259434, 0.017294, 0.051187, -0.179302, 0.079924, -0.697512, -0.245636, 0.125478, 0.116233, 0.128795, 0.127431, 0.126233, 0.121826, 0.123363, 0.121088, 0.120803, 0.112574, 0.120597, 0.088897, 0.089248, 0.145518, 0.094304, 0.097121, 0.062769, 0.028104, 0.277487, 0.285436, 0.131154]"
COCCc1noc(=O)n1Cc1ccc(Br)s1,"[-0.132981, -0.260504, 0.080738, -0.237255, 0.306155, -0.290374, -0.153356, 0.623473, -0.547084, -0.211911, -0.019343, -0.006346, -0.147613, -0.154733, 0.008294, -0.054913, 0.055267, 0.080942, 0.101915, 0.081586, 0.05786, 0.055656, 0.12848, 0.118783, 0.118523, 0.109221, 0.142492, 0.147027]"
O=C(O)c1c(C(F)(F)F)noc1C(F)(F)Cl,"[-0.514471, 0.667644, -0.52442, -0.16291, -5.2e-05, 0.764743, -0.231004, -0.22869, -0.228024, -0.132504, 0.007364, 0.084905, 0.574875, -0.184368, -0.1823, -0.149263, 0.438474]"
CN1CCc2c(c(C(C)(C)C)c(C(=O)O)n2O)C1,"[-0.229903, -0.179067, -0.016444, -0.192774, 0.082139, -0.108062, -0.034117, 0.258581, -0.377284, -0.389014, -0.391285, -0.186983, 0.623914, -0.538631, -0.559841, 0.182999, -0.406694, -0.030774, 0.07612, 0.102135, 0.098795, 0.047291, 0.076328, 0.102606, 0.101006, 0.107879, 0.105673, 0.108309, 0.105373, 0.103728, 0.113669, 0.103428, 0.113728, 0.106529, 0.42926, 0.368767, 0.049574, 0.073042]"
CC(=O)OC1CCC2(C)C(=CCC3C(=O)C(C)CCC23)C1,"[-0.497291, 0.689932, -0.567274, -0.335332, 0.215468, -0.196, -0.170397, 0.12408, -0.38152, 0.03682, -0.173952, -0.13308, -0.117884, 0.457588, -0.492565, -0.045462, -0.34529, -0.146712, -0.162779, -0.034319, -0.229744, 0.158972, 0.149533, 0.156401, 0.050356, 0.091587, 0.088684, 0.081488, 0.078839, 0.108574, 0.11086, 0.112457, 0.096363, 0.085423, 0.084007, 0.090816, 0.073653, 0.113964, 0.113658, 0.104126, 0.077098, 0.077801, 0.074141, 0.078792, 0.060538, 0.093287, 0.094296]"
CC(C(=O)NCC(C)(c1ccccc1)c1ccccc1)n1cncn1,"[-0.375652, 0.020482, 0.510284, -0.538481, -0.401868, -0.02242, 0.087716, -0.383645, 0.050914, -0.13409, -0.094574, -0.107931, -0.091738, -0.154533, 0.051267, -0.141784, -0.097935, -0.108043, -0.089368, -0.138952, 0.121415, 0.103688, -0.43421, 0.144482, -0.355559, 0.130803, 0.129507, 0.126496, 0.098562, 0.291171, 0.082384, 0.075655, 0.116707, 0.118559, 0.120007, 0.106265, 0.106524, 0.101924, 0.103212, 0.105408, 0.107424, 0.10396, 0.103545, 0.101865, 0.100473, 0.131182, 0.118902]"
Brc1c(Cl)[n+]([O-])c2[nH]c(=O)c(=O)[nH]c2c1C,"[-0.040028, -0.042555, 0.093387, -0.038169, 0.255224, -0.48409, 0.162483, -0.360012, 0.452925, -0.476011, 0.442951, -0.481144, -0.34529, 0.074199, 0.062381, -0.358747, 0.349494, 0.33022, 0.137914, 0.127729, 0.137141]"
Clc1c2n(c3c(c2C(=O)C)C(=O)c2c(cccn2)C3=O)ccc1,"[-0.049525, 0.085396, 0.067268, 0.094347, -0.04971, -0.110442, -0.125099, 0.536694, -0.475155, -0.482976, 0.395771, -0.407692, 0.105693, -0.079837, -0.035394, -0.124308, 0.10927, -0.3206, 0.370059, -0.46282, -0.002023, -0.118109, -0.135808, 0.147036, 0.14386, 0.164742, 0.122659, 0.129223, 0.097248, 0.13022, 0.138211, 0.1418]"
Cc1cc(C)n(Cc2oc3ccccc3c2CN)n1,"[-0.380782, 0.25242, -0.389762, 0.185434, -0.387185, 0.105236, -0.104338, 0.148339, -0.198196, 0.207372, -0.197865, -0.090949, -0.125557, -0.127603, -0.044965, -0.120141, 0.061722, -0.681466, -0.413061, 0.122987, 0.123077, 0.127309, 0.148814, 0.140543, 0.125853, 0.119703, 0.125269, 0.106285, 0.135696, 0.105986, 0.106164, 0.112543, 0.062516, 0.074853, 0.278902, 0.284843]"
O=C(OCC12C(=C(C)C(=O)CC1)CCCC2COC(=O)C)C,"[-0.54206, 0.680367, -0.295122, 0.01505, 0.043147, 0.052772, -0.053244, -0.350814, 0.458773, -0.494597, -0.249707, -0.174613, -0.182157, -0.109042, -0.166158, -0.042054, 0.032799, -0.29709, 0.684515, -0.561009, -0.49939, -0.49713, 0.07361, 0.086083, 0.115772, 0.114571, 0.117876, 0.106252, 0.103084, 0.088262, 0.09017, 0.09147, 0.093018, 0.072195, 0.07746, 0.083408, 0.079516, 0.07074, 0.066516, 0.070216, 0.159944, 0.150718, 0.1615, 0.15539, 0.15567, 0.163323]"
O(c1cc2c(cc1)cccc2)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC,"[-0.314174, 0.281452, -0.277827, 0.087925, 0.041396, -0.112216, -0.221058, -0.138479, -0.116769, -0.094399, -0.154864, 0.291136, -0.307182, 0.015, 0.169307, -0.569156, 0.120987, -0.569998, 0.024062, -0.268478, -0.129539, 0.132982, 0.112498, 0.129284, 0.107028, 0.103911, 0.102542, 0.109086, 0.052428, 0.063321, 0.101368, 0.046675, 0.378593, 0.060547, 0.387632, 0.074348, 0.090224, 0.085529, 0.104879]"
CC(C)(N)c1nc2cccc(F)c2n1-c1ccc(CN)cn1,"[-0.406008, 0.329037, -0.418597, -0.746738, 0.277568, -0.487488, 0.168935, -0.194863, -0.083113, -0.253185, 0.230109, -0.148698, -0.026044, -0.139146, 0.313494, -0.196182, -0.077995, 0.044913, 0.03258, -0.704675, 0.071761, -0.394108, 0.113258, 0.11643, 0.133338, 0.123923, 0.112499, 0.130761, 0.283159, 0.310702, 0.129487, 0.116302, 0.145848, 0.148914, 0.129422, 0.055008, 0.076319, 0.290028, 0.300393, 0.092653]"
CC1(C)COC(CCOCc2ccccc2)OC1,"[-0.385976, 0.153017, -0.383081, 0.016205, -0.333145, 0.35025, -0.252352, 0.070086, -0.272625, 0.017598, 0.077554, -0.160353, -0.096953, -0.112948, -0.096968, -0.149263, -0.326526, 0.013884, 0.113762, 0.104908, 0.113839, 0.108533, 0.109787, 0.108934, 0.047027, 0.077052, 0.008241, 0.107027, 0.107561, 0.046374, 0.051694, 0.062249, 0.060943, 0.10719, 0.101035, 0.099073, 0.103031, 0.106249, 0.079492, 0.047594]"
CCCC1(C)Oc2c(nn(C)c2C(=O)O)NC1=O,"[-0.324138, -0.06746, -0.214771, 0.228273, -0.407205, -0.225145, 0.084601, 0.184551, -0.370953, 0.221481, -0.244758, -0.170846, 0.642312, -0.553432, -0.5421, -0.385469, 0.498551, -0.524146, 0.100037, 0.098598, 0.099772, 0.072634, 0.072308, 0.088562, 0.103347, 0.136487, 0.127036, 0.134799, 0.117756, 0.118814, 0.131096, 0.429612, 0.3398]"
[N-]=[N+]=CC(=O)[C@](CN)(Cc1ccccc1)c1ccc(Cl)cc1,"[-0.144878, 0.348864, -0.300456, 0.408604, -0.493309, -0.008973, 0.040546, -0.677713, -0.216162, 0.099824, -0.153227, -0.087526, -0.110977, -0.089152, -0.148964, 0.057327, -0.116587, -0.155184, 0.154848, -0.150392, -0.154263, -0.113906, 0.148972, 0.069065, 0.042812, 0.275216, 0.286142, 0.099097, 0.098533, 0.111462, 0.102224, 0.103393, 0.104081, 0.096755, 0.112544, 0.126906, 0.129562, 0.104893]"
C[C@@]1([C@@H]2CO2)C[C@@H]2CC[C@H]3[C@](C)(C(=O)O)CCC[C@@]3(C)[C@@]23O[C@H]3C1,"[-0.387392, 0.149594, 0.071993, -0.08824, -0.290897, -0.208078, -0.020777, -0.148419, -0.151583, -0.046245, 0.036037, -0.36906, 0.634464, -0.576512, -0.533667, -0.162941, -0.114044, -0.17851, 0.100137, -0.386623, 0.156048, -0.352426, 0.08942, -0.227072, 0.105142, 0.1109, 0.11566, 0.066514, 0.100699, 0.100614, 0.083693, 0.069448, 0.070273, 0.076554, 0.070214, 0.076931, 0.078272, 0.062409, 0.108934, 0.110475, 0.123404, 0.422198, 0.082705, 0.080052, 0.065583, 0.077691, 0.078853, 0.077344, 0.106557, 0.113968, 0.102048, 0.070626, 0.097742, 0.099293]"
Cc1ncc(CS(=O)(=O)c2ccccc2)c(N)n1,"[-0.436887, 0.496627, -0.472436, 0.113213, -0.107073, -0.313852, 1.071024, -0.586436, -0.585385, -0.104211, -0.08377, -0.087837, -0.070388, -0.086462, -0.084423, 0.444621, -0.645251, -0.531941, 0.142679, 0.134914, 0.138814, 0.100149, 0.14996, 0.133625, 0.11761, 0.116614, 0.113339, 0.115156, 0.12394, 0.346863, 0.337204]"
CO[C@@]12CCC(=O)[C@@H]3Oc4cccc5c4[C@]13CCN(C)[C@@H]2C5,"[-0.130012, -0.264114, 0.19858, -0.2098, -0.244248, 0.464377, -0.468841, 0.052503, -0.266391, 0.234175, -0.230458, -0.072848, -0.202169, 0.099144, -0.129514, 0.011649, -0.198297, -0.020731, -0.178151, -0.232352, 0.037968, -0.214626, 0.101312, 0.076217, 0.079898, 0.09557, 0.09704, 0.121664, 0.112658, 0.102124, 0.133896, 0.100107, 0.109671, 0.093185, 0.09094, 0.045231, 0.07514, 0.099648, 0.075803, 0.100901, 0.057024, 0.097077, 0.099049]"
Cc1c2c(=O)n(-c3nc4ccccc4s3)[nH]c2cc(=O)n1N,"[-0.414234, 0.315925, -0.299799, 0.501747, -0.468998, -0.103282, 0.266288, -0.411674, 0.189117, -0.160551, -0.099568, -0.107771, -0.125882, -0.013916, -0.05142, -0.276741, 0.261912, -0.395712, 0.483752, -0.566698, 0.023467, -0.52981, 0.148741, 0.150156, 0.14788, 0.130964, 0.107845, 0.109344, 0.119353, 0.298856, 0.169408, 0.297031, 0.304269]"
Clc1c2c(nc3cc4c(cc13)OCCO4)CCC2,"[-0.094415, 0.081853, -0.050066, 0.250766, -0.434235, 0.213529, -0.275039, 0.165816, 0.156505, -0.239752, -0.031522, -0.23169, 0.014285, 0.011446, -0.229789, -0.196727, -0.105968, -0.150601, 0.148631, 0.128919, 0.097231, 0.07913, 0.078321, 0.097657, 0.097251, 0.097676, 0.074439, 0.073475, 0.086265, 0.086607]"
O=C1C(O)=CC(=O)C(O)=C1c1c2c([nH]c1C(C=C)(C)C)cccc2,"[-0.393364, 0.346398, 0.279728, -0.427664, -0.400219, 0.402907, -0.44856, 0.195042, -0.415287, -0.157002, -0.093479, -0.024788, 0.172409, -0.344156, 0.119254, 0.175536, -0.071737, -0.336185, -0.380641, -0.37324, -0.201527, -0.112628, -0.135742, -0.132188, 0.416751, 0.164797, 0.395291, 0.311303, 0.095495, 0.133753, 0.137511, 0.11044, 0.12071, 0.113714, 0.112311, 0.108586, 0.117842, 0.119096, 0.099939, 0.099563, 0.100032]"
ClC1=C(N2CCCCCC2)C(=O)N(c2ccc(C)cc2)C1=O,"[-0.06183, -0.179864, 0.019667, -0.004397, -0.038638, -0.149699, -0.131254, -0.122046, -0.145222, -0.041132, 0.477641, -0.444507, -0.262151, 0.19249, -0.172506, -0.150372, 0.148326, -0.374209, -0.156377, -0.175547, 0.482671, -0.46357, 0.080381, 0.086381, 0.082303, 0.08013, 0.068706, 0.069822, 0.070766, 0.074981, 0.090801, 0.076125, 0.077575, 0.071567, 0.128108, 0.112415, 0.117337, 0.11567, 0.116943, 0.109268, 0.123247]"
O=c1c(Br)cn(O)cc1Br,"[-0.507266, 0.356602, -0.054389, -0.068511, -0.059996, 0.229722, -0.412142, -0.059402, -0.053442, -0.069053, 0.152053, 0.394312, 0.151511]"
O=C(Nc1csnn1)C1(c2ccccc2)CCCC1,"[-0.505847, 0.526968, -0.437208, 0.319506, -0.324101, 0.178911, -0.175118, -0.134376, -0.007547, 0.071273, -0.149438, -0.101754, -0.110872, -0.096395, -0.132031, -0.165341, -0.115832, -0.116595, -0.165428, 0.316729, 0.19515, 0.103987, 0.101413, 0.102286, 0.103547, 0.108426, 0.079513, 0.089775, 0.069274, 0.067664, 0.070077, 0.071072, 0.090909, 0.071404]"
O=c1cc(CSc2ccc(Cl)cc2)[nH]c2ncnn12,"[-0.507386, 0.53207, -0.403479, 0.31461, -0.22958, -0.105389, 0.053698, -0.109009, -0.14791, 0.15749, -0.136036, -0.150025, -0.10394, -0.349229, 0.434405, -0.513504, 0.183501, -0.308316, -0.038735, 0.175374, 0.140462, 0.127291, 0.117038, 0.132202, 0.136909, 0.121552, 0.346827, 0.129111]"
Cc1cccc2c1C1c3c(C)cccc3C(O)CC1CC2O,"[-0.369586, 0.113431, -0.171072, -0.110544, -0.144608, -0.010952, -0.025681, -0.056435, -0.013264, 0.115153, -0.372449, -0.168732, -0.104478, -0.139697, -0.004659, 0.223501, -0.568774, -0.248043, 0.033665, -0.244031, 0.232965, -0.572781, 0.113234, 0.112112, 0.113417, 0.103322, 0.101437, 0.109308, 0.071099, 0.117363, 0.115768, 0.11193, 0.101105, 0.101258, 0.107581, 0.029138, 0.372989, 0.095415, 0.088414, 0.055561, 0.092433, 0.085781, 0.02676, 0.381645]"
CCC(C)C(C(=O)NC(C)CC#N)c1ccccc1,"[-0.324356, -0.107289, 0.066213, -0.366831, -0.181892, 0.547463, -0.549888, -0.45857, 0.232543, -0.399332, -0.237054, 0.344015, -0.483507, 0.09687, -0.122983, -0.10521, -0.104926, -0.103295, -0.15373, 0.100601, 0.100743, 0.096141, 0.066367, 0.072492, 0.041926, 0.110715, 0.109252, 0.105809, 0.091208, 0.290613, 0.071512, 0.125079, 0.125741, 0.116746, 0.143091, 0.137244, 0.105132, 0.10257, 0.098137, 0.100335, 0.100307]"
CCCn1cc(C(=O)O)c(=O)c2c3c(ccc12)C=CS3(=O)=O,"[-0.326016, -0.10403, -0.047513, -0.017131, 0.063586, -0.268091, 0.677873, -0.539784, -0.580054, 0.403656, -0.458591, -0.081875, -0.116549, 0.071334, -0.092469, -0.166739, 0.156201, -0.079615, -0.286567, 1.100581, -0.551927, -0.550548, 0.111183, 0.103043, 0.099791, 0.086554, 0.081963, 0.095663, 0.090458, 0.121673, 0.418574, 0.128882, 0.123158, 0.142865, 0.190463]"
C[C@@]12OC[C@]3(C#N)C(=NC(=N)[C@]3(C#N)[C@H]1c1ccccc1)O2,"[-0.44996, 0.476344, -0.281469, 0.028799, -0.065335, 0.295153, -0.409344, 0.476579, -0.508387, 0.425121, -0.625883, -0.014428, 0.284114, -0.414299, -0.178335, 0.08007, -0.137099, -0.088153, -0.098041, -0.085363, -0.144733, -0.325271, 0.16457, 0.158182, 0.161601, 0.123753, 0.104464, 0.352098, 0.127549, 0.116928, 0.114014, 0.112709, 0.114141, 0.109912]"
Cc1ccc(C)c(C(C)NC(=O)C2COCCN2)c1,"[-0.371991, 0.156827, -0.167607, -0.152104, 0.101051, -0.370226, -0.007751, 0.193795, -0.394731, -0.437386, 0.506494, -0.575852, 0.005113, 0.019559, -0.296441, 0.030329, -0.027744, -0.425772, -0.212571, 0.11688, 0.117356, 0.114805, 0.105257, 0.102802, 0.112426, 0.123178, 0.116821, 0.058407, 0.113019, 0.120247, 0.118956, 0.263625, 0.090411, 0.051929, 0.07813, 0.066543, 0.047186, 0.080099, 0.066791, 0.25229, 0.109851]"
O=C(N(O)CCOc1ccc(-c2ccc(C#N)cc2)cc1)N,"[-0.614327, 0.669026, -0.084513, -0.453036, -0.099821, 0.038036, -0.248716, 0.25963, -0.208706, -0.113219, 0.025967, 0.085232, -0.134975, -0.10011, 0.036314, 0.275588, -0.453575, -0.09794, -0.134928, -0.10821, -0.234022, -0.729763, 0.362848, 0.111628, 0.098118, 0.073817, 0.081534, 0.135113, 0.110723, 0.119235, 0.126332, 0.123335, 0.119418, 0.114511, 0.125857, 0.37095, 0.352647]"
Cc1cc(C)cc(N=S(O)c2ccc(N)cc2)c1,"[-0.368681, 0.181961, -0.279101, 0.175446, -0.367519, -0.277853, 0.279101, -0.590665, 0.621095, -0.593348, -0.098931, -0.067351, -0.230037, 0.325229, -0.667244, -0.228145, -0.085698, -0.307795, 0.114144, 0.113408, 0.113188, 0.102061, 0.113278, 0.112874, 0.112429, 0.113405, 0.417917, 0.114998, 0.127305, 0.336314, 0.336071, 0.126599, 0.117646, 0.1079]"
NC(=O)c1ccc(N2CC(C(N)=O)CC2=O)cc1Cl,"[-0.703987, 0.61457, -0.574388, -0.133178, -0.066166, -0.202193, 0.223674, -0.161598, -0.045178, -0.099547, 0.616148, -0.70635, -0.573254, -0.287946, 0.536627, -0.52068, -0.255529, 0.150515, -0.114978, 0.352299, 0.337273, 0.125022, 0.122442, 0.086783, 0.085255, 0.100873, 0.354273, 0.338664, 0.129872, 0.127769, 0.142917]"
Oc1ccccc1SCc1nccn1C(F)F,"[-0.483816, 0.297949, -0.221221, -0.062668, -0.140945, -0.088523, -0.091896, -0.093843, -0.235148, 0.313845, -0.405285, -0.032497, -0.114023, -0.169877, 0.538487, -0.225623, -0.211371, 0.36604, 0.131242, 0.103838, 0.10807, 0.105507, 0.151616, 0.135337, 0.126737, 0.136598, 0.06147]"
Cc1ccc2c(c1)=NC(C(F)OC(F)(F)F)N=2,"[-0.384869, 0.196335, -0.106773, -0.142301, 0.213189, 0.222115, -0.241953, -0.421265, 0.136209, 0.396683, -0.185766, -0.458446, 0.976406, -0.249576, -0.264253, -0.266612, -0.388119, 0.131313, 0.127969, 0.130865, 0.123782, 0.129677, 0.135202, 0.131054, 0.059135]"
CC(C)(CO)NC(C#N)c1c(Cl)cccc1Cl,"[-0.402611, 0.298342, -0.423286, 0.046605, -0.53539, -0.487966, 0.106335, 0.276118, -0.449144, -0.073117, 0.131657, -0.080814, -0.160391, -0.047128, -0.15987, 0.127052, -0.094995, 0.123417, 0.119596, 0.122915, 0.115878, 0.116364, 0.115871, 0.075659, 0.051327, 0.371031, 0.255302, 0.075592, 0.131808, 0.123725, 0.130119]"
[O-][N+](=O)C(/C(=C/C(=N/O)CNC(=O)C)CC)C(C)C,"[-0.363576, 0.592905, -0.396138, -0.061613, 0.084307, -0.245961, 0.201472, -0.197926, -0.378747, -0.044112, -0.423385, 0.631017, -0.598557, -0.477288, -0.131785, -0.316269, 0.104012, -0.370358, -0.38037, 0.092178, 0.12524, 0.387232, 0.094385, 0.091695, 0.299892, 0.154808, 0.153839, 0.135921, 0.087085, 0.085953, 0.110402, 0.101752, 0.10045, 0.063103, 0.11029, 0.117654, 0.11262, 0.117221, 0.111368, 0.119287]"
O=C(O)c1ccccc1C1(O)CC=Cc2ccccc21,"[-0.584405, 0.686799, -0.55069, -0.081578, -0.107279, -0.100221, -0.087573, -0.128663, 0.017583, 0.282897, -0.538453, -0.224012, -0.07252, -0.187008, 0.075322, -0.145053, -0.102688, -0.105216, -0.118762, -0.028877, 0.417318, 0.115577, 0.10873, 0.108378, 0.107595, 0.382597, 0.117284, 0.110439, 0.097852, 0.11123, 0.106361, 0.104719, 0.105316, 0.106999]"
COC(=O)C1CCCn2nc(Cc3cccs3)nc21,"[-0.125128, -0.253189, 0.603759, -0.529474, -0.183419, -0.137656, -0.150369, -0.043143, 0.111949, -0.407425, 0.342096, -0.222873, 0.048375, -0.190078, -0.11838, -0.203858, 0.047908, -0.515274, 0.262966, 0.108292, 0.113051, 0.104265, 0.120126, 0.091399, 0.097033, 0.099427, 0.089511, 0.09824, 0.087794, 0.129947, 0.124256, 0.12779, 0.12287, 0.149211]"
CN(C)CCC1=CN2C3C1=CC=CC3c1ccccc1S2(=O)=O,"[-0.222717, -0.146232, -0.227199, -0.033613, -0.182498, 0.016416, -0.046817, -0.299788, 0.091573, 0.01384, -0.1713, -0.094907, -0.137536, -0.058863, 0.094274, -0.12573, -0.067432, -0.092902, -0.077139, -0.162523, 1.118, -0.558159, -0.561585, 0.095873, 0.073537, 0.100032, 0.098428, 0.099996, 0.073697, 0.064117, 0.060476, 0.090282, 0.089964, 0.130873, 0.080303, 0.111105, 0.108824, 0.104502, 0.094372, 0.107555, 0.112016, 0.11308, 0.123803]"
CCOC(=O)CC(CC(C)C)c1c(O)[nH]c2ccccc2c1=O,"[-0.363989, 0.124212, -0.300133, 0.628781, -0.555242, -0.32423, 0.071999, -0.195319, 0.127768, -0.362229, -0.361197, -0.285679, 0.442239, -0.476684, -0.407702, 0.224504, -0.208053, -0.068749, -0.124477, -0.080821, -0.125295, 0.38035, -0.523154, 0.114827, 0.11565, 0.113716, 0.060237, 0.064214, 0.12494, 0.129189, 0.060374, 0.069954, 0.085029, 0.039683, 0.102633, 0.095113, 0.097376, 0.096636, 0.096805, 0.101328, 0.41346, 0.332206, 0.120944, 0.108355, 0.107335, 0.113098]"
CC(C)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F,"[-0.353936, -0.029734, -0.356354, 1.055661, -0.579522, -0.584821, -0.200304, -0.090276, 0.13822, -0.107291, -0.09319, -0.155062, 0.668344, -0.544653, -0.536827, 0.301807, -0.112109, 0.121226, 0.11343, 0.131835, 0.121466, 0.115089, 0.130447, 0.124969, 0.14727, 0.143973, 0.430341]"
Cc1c(NC(=O)NC(CO)c2ccco2)cccc1OC1CCCC1,"[-0.344475, -0.062936, 0.204872, -0.458946, 0.68072, -0.588074, -0.500167, 0.063096, 0.061715, -0.54026, 0.161572, -0.248356, -0.199401, 0.014357, -0.159691, -0.233674, -0.069705, -0.27162, 0.218936, -0.275698, 0.22654, -0.188486, -0.115017, -0.117318, -0.197435, 0.112554, 0.110236, 0.12514, 0.301705, 0.300676, 0.090857, 0.055, 0.07975, 0.373836, 0.154994, 0.141555, 0.114722, 0.124974, 0.107371, 0.114277, 0.032176, 0.075539, 0.090278, 0.065447, 0.065138, 0.068755, 0.065856, 0.076638, 0.091977]"
Oc1ccc(SCc2cc(F)cc3c2OCOC3)cc1,"[-0.503913, 0.338468, -0.217378, -0.096226, 0.029947, -0.171405, -0.16323, 0.043823, -0.273649, 0.286734, -0.169995, -0.271065, -0.02529, 0.148528, -0.267199, 0.213068, -0.297318, 0.046901, -0.075498, -0.245958, 0.398406, 0.133202, 0.105808, 0.124326, 0.106404, 0.141557, 0.14563, 0.049362, 0.080961, 0.062843, 0.08942, 0.106779, 0.125959]"
Cc1cc(N)n(C(C)c2nc3ccccc3s2)n1,"[-0.37824, 0.268902, -0.462473, 0.327256, -0.670139, 0.009184, 0.11403, -0.371529, 0.168541, -0.362123, 0.174468, -0.153088, -0.102651, -0.094488, -0.131216, -0.008726, -0.026679, -0.409329, 0.125338, 0.124074, 0.124498, 0.158639, 0.314861, 0.333712, 0.08653, 0.124938, 0.125121, 0.124843, 0.126525, 0.108763, 0.109288, 0.121174]"
Cc1sc(-c2c(F)ccc(F)c2F)nc1C(=O)O,"[-0.36559, 0.116838, 0.044967, 0.19124, -0.180325, 0.286401, -0.137259, -0.212842, -0.15702, 0.164688, -0.130268, 0.170895, -0.115877, -0.351398, -0.040817, 0.629728, -0.533907, -0.527118, 0.135478, 0.147056, 0.146324, 0.155137, 0.156767, 0.406903]"
[O-][N+](=O)c1ccc(C(=O)C[n+]2c3c(n(N)c2C)cccc3)cc1,"[-0.367161, 0.579294, -0.371824, 0.076042, -0.10444, -0.063212, -0.024986, 0.428906, -0.420479, -0.157249, -0.053362, 0.090092, 0.05431, 0.101124, -0.508204, 0.345918, -0.441206, -0.151312, -0.072048, -0.072869, -0.154126, -0.089065, -0.103675, 0.144911, 0.127374, 0.134017, 0.143471, 0.310333, 0.311663, 0.179823, 0.161299, 0.173018, 0.135656, 0.126126, 0.126147, 0.137391, 0.12625, 0.142054]"
COC(=O)c1nc(Cl)c(NCc2cccs2)nc1N,"[-0.124938, -0.241129, 0.544621, -0.546825, -0.111434, -0.278722, 0.121405, -0.116391, 0.335425, -0.337987, -0.006576, -0.006969, -0.168689, -0.11738, -0.190127, 0.062608, -0.505747, 0.435477, -0.627007, 0.101806, 0.110658, 0.101746, 0.298784, 0.087333, 0.086813, 0.134635, 0.127525, 0.153503, 0.334171, 0.34341]"
COc1c(C)oc2c(ccc3oc(C(=O)O)cc23)c1=O,"[-0.135233, -0.175845, -0.036668, 0.237189, -0.410135, -0.167389, 0.221962, -0.157686, -0.047668, -0.206371, 0.24224, -0.150092, 0.042628, 0.606325, -0.496961, -0.535182, -0.194935, -0.09259, 0.348042, -0.47589, 0.100592, 0.099163, 0.096268, 0.145671, 0.142043, 0.145252, 0.123309, 0.151466, 0.41795, 0.162547]"
c1nc(C2CCCO2)sc1-c1nc(C2CCOC2)no1,"[0.059996, -0.353761, 0.141474, 0.161915, -0.177694, -0.153522, 0.072951, -0.316103, 0.087586, -0.135027, 0.386934, -0.489932, 0.322964, -0.05373, -0.177384, 0.072351, -0.304865, 0.039077, -0.282319, -0.095061, 0.127773, 0.077689, 0.098774, 0.093947, 0.089739, 0.081362, 0.048777, 0.05839, 0.096849, 0.091466, 0.091908, 0.063356, 0.045054, 0.075844, 0.05322]"
CC(C)c1ncc(OCCCN(C)C)c(CO)n1,"[-0.351876, 0.037159, -0.351511, 0.363713, -0.372624, -0.002467, 0.114292, -0.216237, 0.064505, -0.186475, -0.028051, -0.137406, -0.226572, -0.233273, 0.160653, 0.067073, -0.532319, -0.436489, 0.104254, 0.108535, 0.105489, 0.064335, 0.108002, 0.106037, 0.10439, 0.10028, 0.066318, 0.068106, 0.089887, 0.08599, 0.04991, 0.067204, 0.096414, 0.09745, 0.074137, 0.098443, 0.074482, 0.095813, 0.065744, 0.082258, 0.354429]"
S=P(c1nccn1C=C)(c1nccn1C=C)c1nccn1C=C,"[-0.521581, 0.5584, 0.059333, -0.361743, -0.02835, -0.103343, 0.018619, 0.056984, -0.319623, 0.049697, -0.35193, -0.038724, -0.098838, 0.02894, 0.05273, -0.317001, 0.043216, -0.348352, -0.039069, -0.104349, 0.027448, 0.0421, -0.301448, 0.119477, 0.138229, 0.102384, 0.15336, 0.154437, 0.12177, 0.132442, 0.094846, 0.155694, 0.148345, 0.121357, 0.13743, 0.105933, 0.155079, 0.156101]"
S(c1c2c(nc(C)[nH]c2=O)ccc1)c1ccncc1,"[-0.085814, 0.080236, -0.181212, 0.25169, -0.50454, 0.495873, -0.448194, -0.426216, 0.544714, -0.52823, -0.16555, -0.046581, -0.146515, 0.13443, -0.1775, 0.101896, -0.370136, 0.107062, -0.196698, 0.148771, 0.149638, 0.148365, 0.332951, 0.124705, 0.117568, 0.118824, 0.128018, 0.087895, 0.084852, 0.119696]"
O=C1N(N=Cc2ccc(OC)cc2)CC(=O)N2N1[C@H]1C=C[C@@H]2CC1,"[-0.531592, 0.52374, -0.043998, -0.19885, 0.012429, 0.026195, -0.110936, -0.246239, 0.270073, -0.211915, -0.133572, -0.212064, -0.089613, -0.178661, 0.478452, -0.548217, -0.124318, -0.183196, 0.111682, -0.15054, -0.155561, 0.130895, -0.17369, -0.173632, 0.081471, 0.111377, 0.122513, 0.110982, 0.097055, 0.097325, 0.131758, 0.10747, 0.122492, 0.132111, 0.097166, 0.125318, 0.124967, 0.088251, 0.091451, 0.093818, 0.090699, 0.086903]"
O1[C@H](n2c3ncnc([N+](C)(C)C)c3nc2)CCCC1,"[-0.318632, 0.294986, -0.129374, 0.290134, -0.383195, 0.266604, -0.388022, 0.246271, 0.218548, -0.264677, -0.258927, -0.263002, -0.001463, -0.397668, 0.196013, -0.229227, -0.111308, -0.17317, 0.068491, 0.053911, 0.101529, 0.149057, 0.148744, 0.149969, 0.150798, 0.146954, 0.152736, 0.153189, 0.146933, 0.152868, 0.146092, 0.102556, 0.104188, 0.076544, 0.087489, 0.084674, 0.092819, 0.079716, 0.056851]"
NCc1nnc(SCc2cnoc2)n1C1CC1,"[-0.658392, -0.001809, 0.21741, -0.320427, -0.314924, 0.186339, -0.079922, -0.147012, -0.006837, -0.020339, -0.221114, -0.034975, 0.006926, -0.094357, 0.093658, -0.24697, -0.247004, 0.286496, 0.285825, 0.084225, 0.087272, 0.123403, 0.126592, 0.152013, 0.144335, 0.08327, 0.129035, 0.129317, 0.130325, 0.127641]"
Cn1[nH]c(SCc2ccccc2)c(C(=O)O)c1=O,"[-0.237422, -0.019246, -0.254875, 0.207607, 0.010782, -0.195349, 0.097188, -0.147679, -0.08214, -0.098078, -0.091305, -0.163862, -0.38103, 0.682859, -0.572032, -0.547709, 0.459145, -0.533771, 0.113707, 0.134305, 0.11598, 0.287126, 0.144428, 0.124156, 0.112776, 0.111327, 0.109485, 0.109091, 0.112127, 0.392409]"
Cc1cc(C)c2c(C(=O)N3CCNCC3)c(C)n(C)c2c1,"[-0.367228, 0.162968, -0.263479, 0.139962, -0.366522, -0.078398, -0.246506, 0.511457, -0.577147, -0.173956, -0.056349, -0.014264, -0.433041, -0.005479, -0.051284, 0.171843, -0.385291, -0.028552, -0.211161, 0.108276, -0.280653, 0.113443, 0.111657, 0.11394, 0.105013, 0.124361, 0.106661, 0.11795, 0.0826, 0.066668, 0.060964, 0.071243, 0.228456, 0.079008, 0.063262, 0.06388, 0.089199, 0.124088, 0.12828, 0.139427, 0.121604, 0.107771, 0.109499, 0.115832]"
CCS(=O)(=O)c1ccc(-c2cc(C(C)=O)c(C)s2)cc1,"[-0.306594, -0.256524, 1.079103, -0.591886, -0.604779, -0.107215, -0.077711, -0.12092, 0.096882, -0.017303, -0.178233, -0.124941, 0.545951, -0.473249, -0.486179, 0.082502, -0.363531, 0.019128, -0.128608, -0.072082, 0.105167, 0.122755, 0.114332, 0.145999, 0.13295, 0.12516, 0.12343, 0.136212, 0.140862, 0.146705, 0.151322, 0.135919, 0.134236, 0.130092, 0.116672, 0.124377]"
COc1cccc2nc(C)cc(Br)c12,"[-0.129048, -0.186824, 0.246985, -0.260809, -0.043264, -0.212562, 0.236317, -0.433651, 0.355088, -0.408135, -0.263408, 0.141437, -0.117603, -0.124994, 0.100925, 0.111266, 0.098587, 0.123983, 0.111966, 0.119837, 0.132225, 0.133486, 0.128999, 0.139197]"
CC(O)(CN)c1cc(Cl)ccc1Br,"[-0.405396, 0.340417, -0.556021, -0.036693, -0.66891, -0.010713, -0.190618, 0.157275, -0.135163, -0.141285, -0.118185, 0.065159, -0.10696, 0.128055, 0.127382, 0.114138, 0.381931, 0.064813, 0.046333, 0.282842, 0.272123, 0.1309, 0.132871, 0.125706]"
CCn1cc(S(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)cn1,"[-0.357295, -0.001964, 0.187765, -0.054411, -0.23461, 1.198218, -0.557707, -0.60624, -0.566249, 0.118535, 0.006885, 0.090777, -0.357241, -0.360661, -0.148598, -0.097121, -0.148511, 0.018546, 0.091648, -0.362095, -0.35592, 0.013735, -0.315791, 0.114467, 0.120926, 0.124219, 0.086149, 0.100385, 0.145015, 0.317538, 0.046424, 0.103782, 0.108754, 0.106824, 0.104859, 0.102914, 0.107334, 0.103406, 0.101943, 0.100882, 0.03726, 0.10419, 0.103819, 0.103732, 0.101994, 0.103151, 0.105206, 0.143134]"
O=C(NO)/C=C/c1n(C)cc(/C=C(/C(=O)c2ccccc2)CC)c1,"[-0.568696, 0.534215, -0.272412, -0.397923, -0.276124, -0.056482, 0.094653, 0.043664, -0.23145, -0.112296, 0.042209, -0.172562, -0.019035, 0.407274, -0.465777, -0.041952, -0.088091, -0.100906, -0.072775, -0.102398, -0.092521, -0.098368, -0.325492, -0.265657, 0.285014, 0.366989, 0.120478, 0.110747, 0.119431, 0.132078, 0.120977, 0.118431, 0.111613, 0.112322, 0.11005, 0.107653, 0.110022, 0.094909, 0.087246, 0.074881, 0.103238, 0.10241, 0.107981, 0.142431]"
O=C(O[C@@H]([C@@H]1/C(=C/C(=O)OCC)NC1=O)C)c1ccc(O)cc1,"[-0.538677, 0.576898, -0.312212, 0.26147, -0.240292, 0.287233, -0.435813, 0.625377, -0.567023, -0.296669, 0.128106, -0.367337, -0.418672, 0.565851, -0.481765, -0.413094, -0.115936, -0.057735, -0.220695, 0.351239, -0.500444, -0.260152, -0.051685, 0.056848, 0.141456, 0.164297, 0.061227, 0.062081, 0.114701, 0.11581, 0.116975, 0.34751, 0.133505, 0.126718, 0.128926, 0.114436, 0.13552, 0.413523, 0.134801, 0.11369]"
O=C(Nc1nc(-c2ccco2)n[nH]1)c1scnc1C1CC1,"[-0.497884, 0.593463, -0.485768, 0.471061, -0.487951, 0.253858, 0.133308, -0.20679, -0.203564, 0.031671, -0.132136, -0.312799, -0.200634, -0.240256, 0.076988, 0.019771, -0.327687, 0.215312, -0.064563, -0.220805, -0.212469, 0.329975, 0.151935, 0.1456, 0.123257, 0.331369, 0.146103, 0.10458, 0.117794, 0.117262, 0.112952, 0.117047]"
NCCC(OC1CCCc2ccccc21)C(F)(F)F,"[-0.698662, 0.073908, -0.225436, 0.007068, -0.302872, 0.169944, -0.192788, -0.104114, -0.168421, 0.072154, -0.164625, -0.101251, -0.117018, -0.128425, -0.011167, 0.728716, -0.253716, -0.238565, -0.251528, 0.28731, 0.2814, 0.060561, 0.058889, 0.09865, 0.097652, 0.084342, 0.048805, 0.091706, 0.079339, 0.071072, 0.067181, 0.085999, 0.080375, 0.10468, 0.099918, 0.103979, 0.104942]"
FC(c1ccccc1)C(=O)Nc1[nH]nc(C2CC2)c1,"[-0.184658, 0.088945, 0.018005, -0.126824, -0.087373, -0.09142, -0.07663, -0.121307, 0.509129, -0.525143, -0.469624, 0.287356, -0.198156, -0.324046, 0.193277, -0.051911, -0.223548, -0.22311, -0.356791, 0.075476, 0.114952, 0.107484, 0.10572, 0.102064, 0.107123, 0.336313, 0.331096, 0.092115, 0.109484, 0.10396, 0.108592, 0.110177, 0.159275]"
CC(=O)OC(C#N)c1ccccc1S(N)(=O)=O,"[-0.493725, 0.695982, -0.519975, -0.314443, 0.12726, 0.264096, -0.40479, 0.05011, -0.109149, -0.061596, -0.072691, -0.085408, -0.137201, 1.225615, -0.771038, -0.58992, -0.593278, 0.158439, 0.167014, 0.167055, 0.095425, 0.125321, 0.117657, 0.116836, 0.114179, 0.361915, 0.366311]"
Cn1c(C(=O)O)nc(Br)c1Cc1ccco1,"[-0.220728, 0.041052, 0.093104, 0.599182, -0.53537, -0.537255, -0.392513, 0.096826, -0.06918, 0.085978, -0.245631, 0.222851, -0.268147, -0.202323, 0.021025, -0.164299, 0.123208, 0.119618, 0.126711, 0.433361, 0.132582, 0.129806, 0.150646, 0.142317, 0.11718]"
O=c1n(C)c(OC)nc2c1N[C@H]1[C@@H](N2)OC[C@@H](O)[C@@H]1O,"[-0.551502, 0.443388, -0.162924, -0.206613, 0.515501, -0.222146, -0.123183, -0.574065, 0.348166, -0.160344, -0.376033, -0.003322, 0.280192, -0.418786, -0.322455, 0.015585, 0.164523, -0.570181, 0.134085, -0.562905, 0.112252, 0.129973, 0.111923, 0.106133, 0.114426, 0.106044, 0.267613, 0.084946, 0.023881, 0.308886, 0.052568, 0.097333, 0.045162, 0.379635, 0.04482, 0.367425]"
Cc1cc(C(F)(F)F)c2c(n1)sc1c(=O)cc(O)[nH]c21,"[-0.413269, 0.354024, -0.207042, -0.087956, 0.749294, -0.238824, -0.236838, -0.239562, -0.069605, 0.164491, -0.377028, 0.078337, -0.191231, 0.458889, -0.544949, -0.484966, 0.496511, -0.502435, -0.348587, 0.174941, 0.137666, 0.135444, 0.137161, 0.142239, 0.175825, 0.426173, 0.311296]"
Cc1cc(C(=O)O)c(-n2[nH]c3c(cnc4ccccc34)c2=O)s1,"[-0.366092, 0.121455, -0.218628, -0.151704, 0.651129, -0.512762, -0.525497, 0.088133, -0.126774, -0.25851, 0.208862, -0.206698, 0.145127, -0.399891, 0.218463, -0.158125, -0.069529, -0.099839, -0.108941, -0.050843, 0.481626, -0.504957, 0.051147, 0.130796, 0.132729, 0.138738, 0.134898, 0.401873, 0.300082, 0.097829, 0.122761, 0.111215, 0.112162, 0.109768]"
Cn1cnc2ncnc(Oc3ccc(Cl)cc3)c12,"[-0.231047, 0.063931, 0.133541, -0.464595, 0.328334, -0.433511, 0.26547, -0.466004, 0.393304, -0.248112, 0.247694, -0.173525, -0.132796, 0.141849, -0.143166, -0.135013, -0.170302, -0.118546, 0.128754, 0.124549, 0.123353, 0.133607, 0.085578, 0.140716, 0.129492, 0.133028, 0.143417]"
O=C(OC)C1C(=O)C(C(=O)CCC)=C(N2CCCC2)CC1(C)C,"[-0.521082, 0.616952, -0.266942, -0.125296, -0.294424, 0.441979, -0.504688, -0.377379, 0.471743, -0.519188, -0.253247, -0.059567, -0.327956, 0.266832, -0.053428, -0.028261, -0.146499, -0.139424, -0.026282, -0.270105, 0.245158, -0.397233, -0.391414, 0.099546, 0.109807, 0.104613, 0.122745, 0.09903, 0.114284, 0.064099, 0.058526, 0.096364, 0.098836, 0.094055, 0.094879, 0.086652, 0.079074, 0.091613, 0.088178, 0.082312, 0.077257, 0.085765, 0.11915, 0.101433, 0.121948, 0.112316, 0.112337, 0.114531, 0.116014, 0.114389]"
CCOc1ncccc1C(=O)OC(c1ccccc1)c1ccccn1,"[-0.361339, 0.119943, -0.235644, 0.406, -0.434258, 0.133995, -0.194467, -0.025318, -0.212366, 0.607631, -0.51743, -0.296009, 0.099261, 0.055171, -0.121276, -0.089046, -0.108385, -0.091953, -0.136985, 0.194674, -0.179427, -0.028845, -0.16109, 0.100091, -0.36803, 0.114648, 0.107375, 0.112157, 0.062322, 0.063044, 0.088673, 0.124123, 0.12551, 0.082936, 0.107492, 0.101241, 0.103048, 0.104487, 0.107582, 0.123967, 0.109509, 0.119928, 0.087063]"
O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)C1CC1(Cl)Cl,"[-0.504978, 0.568456, -0.392365, 0.104096, -0.134007, -0.226372, 0.771281, -0.248801, -0.253119, -0.248863, 0.081773, -0.303799, 0.468447, -0.564498, -0.218529, -0.295563, 0.25557, -0.120318, -0.13338, 0.308164, 0.144155, 0.12401, 0.344216, 0.157083, 0.161167, 0.156173]"
Cc1cc(NC(=O)NCC(O)c2ccsc2)sn1,"[-0.39434, 0.346761, -0.388427, 0.205051, -0.425752, 0.676354, -0.564874, -0.456909, -0.021745, 0.207971, -0.561744, 0.0085, -0.164101, -0.188316, 0.102619, -0.236652, 0.109139, -0.458831, 0.126903, 0.134454, 0.132053, 0.15215, 0.324626, 0.296712, 0.080971, 0.094453, 0.042245, 0.381505, 0.131276, 0.153552, 0.154398]"
CCOC(=O)c1cccc2nc(C#N)n(CC#N)c12,"[-0.363956, 0.125975, -0.278571, 0.573012, -0.527838, -0.134334, -0.0726, -0.100009, -0.110446, 0.152746, -0.405614, 0.245196, 0.230619, -0.356006, -0.052851, -0.068262, 0.310645, -0.426497, 0.092707, 0.118596, 0.116819, 0.116549, 0.069917, 0.068917, 0.122108, 0.12018, 0.134415, 0.139927, 0.158654]"
Cn1c(Cl)cnc1COC(=O)C1CC1(Cl)Cl,"[-0.217627, -0.04745, 0.11228, -0.074, -0.104554, -0.417391, 0.215636, -0.005298, -0.294376, 0.619774, -0.493858, -0.225325, -0.284666, 0.247523, -0.128665, -0.099155, 0.135984, 0.102399, 0.119486, 0.138579, 0.11385, 0.103949, 0.159878, 0.161258, 0.161769]"
COc1ccc(CCNC2C3OCC(O3)C(N)C2O)cc1,"[-0.128473, -0.225293, 0.251248, -0.221716, -0.139481, 0.079521, -0.186346, 0.026637, -0.42411, -0.030118, 0.309356, -0.330534, -0.000128, 0.121549, -0.36016, 0.071743, -0.705503, 0.155791, -0.551012, -0.11731, -0.246527, 0.092806, 0.092916, 0.10646, 0.123029, 0.10335, 0.088967, 0.07835, 0.03991, 0.060419, 0.240704, 0.073508, 0.055354, 0.075562, 0.06886, 0.075579, 0.041642, 0.288112, 0.292798, 0.068475, 0.371369, 0.0964, 0.116299]"
CS(=O)(=O)c1c(Cl)c(Cl)nc(Cl)c1Cl,"[-0.527773, 1.162118, -0.573033, -0.573741, -0.149524, 0.056936, -0.025785, 0.248162, -0.072392, -0.328253, 0.247313, -0.07174, 0.05586, -0.025964, 0.18658, 0.187053, 0.204183]"
CS(=O)(=O)c1cn2cc(Br)ccc2n1,"[-0.517061, 1.171583, -0.616599, -0.616783, -0.006652, -0.121404, 0.070319, -0.051512, 0.057447, -0.095571, -0.111868, -0.157401, 0.288879, -0.448897, 0.183685, 0.201285, 0.183396, 0.157275, 0.14303, 0.134917, 0.151933]"
O=C1NC(=NN=C[C@H](O)[C@H](O)[C@@H](O)CO)N/C1=C/c1ccc(C)cc1,"[-0.486374, 0.529043, -0.460449, 0.500071, -0.424803, -0.199414, 0.022367, 0.142719, -0.554408, 0.12585, -0.549091, 0.130669, -0.573636, 0.072107, -0.563874, -0.399417, 0.069018, -0.17707, 0.082543, -0.111142, -0.163722, 0.163498, -0.376083, -0.167259, -0.136674, 0.350811, 0.100175, 0.052923, 0.380939, 0.079616, 0.370581, 0.036893, 0.367655, 0.060452, 0.066962, 0.381946, 0.339077, 0.131527, 0.105166, 0.11116, 0.117357, 0.116936, 0.120569, 0.109626, 0.105161]"
O=c1[nH]c(C)c(CC)c(OC2CC(C)CC(C)C2)c1CO,"[-0.598336, 0.514189, -0.385287, 0.276754, -0.403369, -0.156863, -0.08446, -0.328895, 0.230527, -0.292679, 0.207737, -0.226494, 0.080613, -0.359767, -0.196189, 0.089864, -0.361529, -0.238513, -0.243945, 0.137282, -0.574509, 0.329132, 0.137291, 0.136058, 0.136955, 0.079939, 0.075893, 0.106336, 0.098592, 0.10296, 0.031461, 0.094366, 0.08443, 0.04495, 0.099785, 0.099793, 0.104165, 0.077854, 0.074141, 0.044408, 0.10525, 0.1018, 0.100362, 0.08177, 0.091057, 0.037566, 0.07221, 0.365346]"
S1C(=C/CCCC(=O)OC)/C(=N\O)[C@H](NC(=O)c2ccccc2)C1,"[-0.103695, -0.0354, -0.104457, -0.122461, -0.104351, -0.286927, 0.630032, -0.537142, -0.276175, -0.126702, 0.133791, -0.188544, -0.350116, 0.131336, -0.444087, 0.538935, -0.548282, -0.037916, -0.1188, -0.093401, -0.093577, -0.092891, -0.113859, -0.192109, 0.1025, 0.085665, 0.085149, 0.078862, 0.07599, 0.126296, 0.11656, 0.108786, 0.100186, 0.101224, 0.379461, 0.093438, 0.293804, 0.111116, 0.10829, 0.106809, 0.109859, 0.116845, 0.113563, 0.122392]"
O=C1CCN2c3ccccc3S(=O)c3cccc1c32,"[-0.488154, 0.466781, -0.278609, -0.002702, -0.144518, 0.166951, -0.194869, -0.062589, -0.114808, -0.07968, -0.130942, 0.537754, -0.59576, -0.140629, -0.053139, -0.120786, -0.059139, -0.135172, 0.166272, 0.128111, 0.129657, 0.077895, 0.096373, 0.118235, 0.112223, 0.114829, 0.124396, 0.12698, 0.116553, 0.118484]"
Clc1c[n+](Cc2c3ncccc3cc(C)c2)c(N)cc1,"[-0.072197, 0.075919, 0.006173, -0.027514, -0.057296, -0.00813, 0.142776, -0.338358, 0.121855, -0.141111, -0.073772, 0.040615, -0.194384, 0.174498, -0.376859, -0.186351, 0.427553, -0.621137, -0.218546, -0.036667, 0.139275, 0.114559, 0.13012, 0.085124, 0.128371, 0.126625, 0.125554, 0.126269, 0.128673, 0.123631, 0.120205, 0.369394, 0.33513, 0.159097, 0.150907]"
O1[C@@H](n2c3c(nc2)[C@H](O)CNC(CC)=N3)C[C@H](O)[C@H]1CO,"[-0.338451, 0.32722, -0.139449, 0.19888, -0.020538, -0.44512, 0.090431, 0.209357, -0.559421, -0.040259, -0.389285, 0.406784, -0.183018, -0.313057, -0.502454, -0.302625, 0.232245, -0.576131, 0.101017, 0.033511, -0.534492, 0.047034, 0.102984, 0.038902, 0.371971, 0.096676, 0.074224, 0.299414, 0.09071, 0.099467, 0.098099, 0.106481, 0.106599, 0.112641, 0.116501, 0.03816, 0.378334, 0.070492, 0.083724, 0.050231, 0.362212]"
Cn1ncc(Cl)c1C(=O)N1CCC(O)(c2cccnc2F)CC1,"[-0.256489, 0.221923, -0.296161, -0.088339, 0.014578, -0.06523, -0.091729, 0.461377, -0.550138, -0.167703, -0.005096, -0.254748, 0.344297, -0.582996, -0.13089, -0.057164, -0.169247, 0.118233, -0.430166, 0.422302, -0.157266, -0.248602, -0.020196, 0.12, 0.137692, 0.133343, 0.145077, 0.093975, 0.069583, 0.119019, 0.105439, 0.381536, 0.113957, 0.123361, 0.0908, 0.108465, 0.111328, 0.051513, 0.084362]"
COc1ccc(CNC(=S)P(=O)(O)C(C)N)cc1,"[-0.129348, -0.216072, 0.264026, -0.214185, -0.116645, 0.033771, -0.026081, -0.212161, 0.041845, -0.458242, 1.01382, -0.720527, -0.628029, 0.022967, -0.358182, -0.62321, -0.109223, -0.242186, 0.093404, 0.110545, 0.096558, 0.128285, 0.112344, 0.086509, 0.086675, 0.237411, 0.446329, 0.079725, 0.119761, 0.133336, 0.119348, 0.297431, 0.295736, 0.114326, 0.119936]"
Brc1ccc(S(=O)(=O)/C(C#N)=C/NC(C)(C)C)cc1,"[-0.121231, 0.136809, -0.130724, -0.055419, -0.106046, 1.047478, -0.58114, -0.590831, -0.323214, 0.301608, -0.458734, 0.169329, -0.306259, 0.385273, -0.419556, -0.415796, -0.420348, -0.059314, -0.133177, 0.136157, 0.133076, 0.120181, 0.298512, 0.128472, 0.120811, 0.123708, 0.133116, 0.124003, 0.124974, 0.122114, 0.128985, 0.125715, 0.127232, 0.134239]"
O=c1n([C@H]2O[C@H]([C@H](O)CO)[C@@H](N=[N+]=[N-])C2)cc(C)c(=O)[nH]1,"[-0.59968, 0.647001, -0.219774, 0.303477, -0.331312, 0.090387, 0.15813, -0.569935, 0.039189, -0.558414, 0.12325, -0.327544, 0.402239, -0.249214, -0.268306, 0.029363, -0.074229, -0.340001, 0.536204, -0.546071, -0.476065, 0.079143, 0.054004, 0.052531, 0.391441, 0.058578, 0.067007, 0.388319, 0.078857, 0.124037, 0.124519, 0.100606, 0.121842, 0.121799, 0.121076, 0.347548]"
O=C(O)CN1S(=O)(=O)c2ccccc2S1(=O)=O,"[-0.527188, 0.675244, -0.55311, -0.135034, -0.437197, 1.139695, -0.533768, -0.527936, -0.100471, -0.061825, -0.058478, -0.052517, -0.063046, -0.094793, 1.135228, -0.528229, -0.522115, 0.433336, 0.124607, 0.154566, 0.139826, 0.128536, 0.12458, 0.140088]"
CSC1=NN2C(=NC(C)=C(C(=O)Nc3ccccc3)C2C(C)C)N1,"[-0.336989, -0.021618, 0.246128, -0.33136, 0.000837, 0.447895, -0.590771, 0.297707, -0.394667, -0.319547, 0.55719, -0.525048, -0.427194, 0.251489, -0.216102, -0.082538, -0.132927, -0.078709, -0.200935, 0.091668, 0.074556, -0.360877, -0.366816, -0.379152, 0.143501, 0.161906, 0.142625, 0.124289, 0.12698, 0.130667, 0.295184, 0.120247, 0.104686, 0.100737, 0.104571, 0.127098, 0.066442, 0.058313, 0.100378, 0.11157, 0.108555, 0.104831, 0.105694, 0.100382, 0.359126]"
O=C(NCc1ccco1)N1CC=C(C(F)(F)F)CC1,"[-0.588793, 0.614347, -0.47385, -0.03374, 0.185266, -0.247303, -0.201789, 0.013692, -0.170036, -0.243819, -0.010732, -0.095458, -0.146488, 0.755293, -0.248127, -0.256525, -0.260468, -0.160702, -0.007828, 0.30143, 0.109688, 0.093668, 0.150159, 0.141133, 0.114145, 0.082837, 0.101222, 0.125554, 0.102356, 0.102065, 0.071255, 0.081546]"
Clc1ccc(Cc2nc(C3CCCN3)n[nH]2)cc1Br,"[-0.107573, 0.101328, -0.129289, -0.128104, 0.123876, -0.254315, 0.342211, -0.494526, 0.282092, 0.10434, -0.172858, -0.146863, 0.014978, -0.465602, -0.356914, -0.178546, -0.182835, 0.054151, -0.099622, 0.133269, 0.122533, 0.123576, 0.132431, 0.070031, 0.079987, 0.075991, 0.07232, 0.067444, 0.066168, 0.049408, 0.251565, 0.319414, 0.129935]"
COc1ccc2c(C)c(CCC(=O)NC(C)C(N)=O)c(=O)oc2c1,"[-0.132696, -0.20157, 0.298355, -0.256486, -0.069282, -0.121524, 0.163645, -0.374264, -0.156863, -0.113511, -0.255519, 0.571469, -0.58141, -0.439158, 0.100103, -0.375623, 0.578108, -0.699255, -0.577175, 0.553981, -0.515367, -0.251818, 0.277373, -0.335813, 0.100212, 0.112887, 0.100612, 0.124319, 0.113126, 0.13469, 0.136686, 0.129972, 0.090347, 0.091879, 0.111452, 0.112257, 0.283242, 0.072991, 0.12105, 0.125653, 0.119802, 0.341904, 0.328613, 0.162605]"
O=C1c2c(cc(O)cc2)C(=O)C2=C1OC(C)(C)C=C2,"[-0.430615, 0.350388, -0.09895, -0.017572, -0.213142, 0.35139, -0.490545, -0.246683, -0.042089, 0.399116, -0.453695, -0.156273, 0.169654, -0.204011, 0.393363, -0.429624, -0.428017, -0.186487, -0.097529, 0.139947, 0.413485, 0.135862, 0.115813, 0.129067, 0.126685, 0.133562, 0.129016, 0.133849, 0.125697, 0.13139, 0.116947]"
O=C(O)C1C2CCC(O2)C1C(=O)n1cc(Cl)cn1,"[-0.578996, 0.680569, -0.548376, -0.188312, 0.182159, -0.198917, -0.192083, 0.178521, -0.325896, -0.176674, 0.505709, -0.440375, 0.050181, -0.106681, 0.045935, -0.075858, -0.037024, -0.26688, 0.431464, 0.12135, 0.077595, 0.08887, 0.092463, 0.092955, 0.096504, 0.075916, 0.113096, 0.158597, 0.14419]"
CCC(C)n1c(=O)n(C)c(=O)c2c1nc(N)n2CC,"[-0.323773, -0.137333, 0.201304, -0.393162, -0.229524, 0.575658, -0.566744, -0.188104, -0.200735, 0.45699, -0.557498, -0.204267, 0.283248, -0.57404, 0.502116, -0.672216, -0.08799, 0.034722, -0.353789, 0.103725, 0.098649, 0.100228, 0.086666, 0.077459, 0.063325, 0.115204, 0.115432, 0.124052, 0.111021, 0.123168, 0.111252, 0.343048, 0.352845, 0.096687, 0.070012, 0.117655, 0.11809, 0.106618]"
CC1CC1n1c(SCC(=O)O)nnc1C1CC1,"[-0.338187, 0.016072, -0.288102, 0.052127, -0.099174, 0.181297, -0.01504, -0.325155, 0.704037, -0.517321, -0.542223, -0.317013, -0.311042, 0.249042, -0.079358, -0.20986, -0.22144, 0.113841, 0.106816, 0.113881, 0.083765, 0.126558, 0.12966, 0.081737, 0.156761, 0.155587, 0.425484, 0.097007, 0.117855, 0.12053, 0.116348, 0.115509]"
Cc1cc(C)c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c2[o+]1,"[-0.449205, 0.43977, -0.31159, 0.338819, -0.406303, -0.268982, 0.531881, -0.453233, -0.264649, 0.175922, -0.154211, -0.07721, -0.087864, -0.075032, -0.158608, 0.605936, -0.476286, -0.214218, 0.16305, -0.149848, -0.070671, -0.080758, -0.070321, -0.160815, 0.422217, -0.157831, 0.169478, 0.173631, 0.173867, 0.181379, 0.170621, 0.171059, 0.14497, 0.127279, 0.115782, 0.113971, 0.114812, 0.131172, 0.137165, 0.12029, 0.117438, 0.117962, 0.129162]"
BrC1=CC(Br)=CN2C1=NS(=O)(=O)CC2,"[-0.059113, 0.013005, -0.117361, 0.037062, -0.094273, -0.026383, -0.02425, 0.354599, -0.617014, 1.22264, -0.569423, -0.588033, -0.34961, -0.004539, 0.153076, 0.130502, 0.153123, 0.163443, 0.11795, 0.104599]"
Cc1ccc(O)c(S(=O)(=O)N2CC(C(N)=O)Cc3ccccc32)c1,"[-0.366013, 0.134411, -0.098612, -0.243178, 0.338739, -0.474617, -0.230001, 1.145237, -0.548944, -0.571915, -0.315287, -0.031818, -0.137011, 0.620562, -0.716134, -0.57666, -0.179775, 0.025378, -0.134597, -0.118198, -0.08708, -0.177911, 0.137247, -0.119743, 0.120332, 0.115126, 0.118584, 0.117073, 0.136041, 0.405158, 0.10298, 0.093979, 0.085881, 0.350704, 0.346311, 0.098643, 0.098985, 0.110455, 0.10311, 0.103464, 0.117994, 0.101097]"
CC(C)Oc1nccc2c1C(=O)CC1(CCNCC1)O2,"[-0.399611, 0.294956, -0.405787, -0.247122, 0.448285, -0.467926, 0.158489, -0.32504, 0.331227, -0.333307, 0.490141, -0.484572, -0.3634, 0.328559, -0.252956, 0.025136, -0.457895, 0.029992, -0.249021, -0.262572, 0.123856, 0.115965, 0.118599, 0.040615, 0.121906, 0.122528, 0.115576, 0.088684, 0.147019, 0.134043, 0.133482, 0.101461, 0.095843, 0.065446, 0.058228, 0.239965, 0.062213, 0.065414, 0.095233, 0.09635]"
CNS(=O)(=O)NC1(C(=O)OC)CCCCC1,"[-0.155432, -0.498851, 1.294291, -0.608468, -0.575835, -0.59901, 0.176279, 0.540041, -0.514747, -0.225634, -0.126019, -0.203896, -0.118947, -0.128746, -0.117696, -0.206734, 0.113934, 0.108839, 0.08805, 0.323604, 0.319876, 0.105169, 0.1072, 0.111303, 0.092478, 0.085958, 0.075892, 0.066419, 0.072429, 0.067514, 0.075183, 0.070393, 0.088152, 0.09701]"
S(P(=O)(OCC)N1OCCC1=O)C(CC)C,"[-0.266384, 1.081613, -0.706208, -0.409603, 0.152081, -0.365666, -0.29608, -0.170478, 0.060161, -0.295631, 0.55896, -0.50236, 0.13015, -0.111012, -0.321163, -0.372367, 0.063464, 0.072297, 0.11612, 0.1214, 0.108536, 0.086721, 0.072782, 0.142683, 0.144771, 0.080476, 0.082525, 0.077329, 0.103603, 0.106629, 0.100703, 0.113834, 0.121517, 0.118595]"
COC(=O)c1c(OC)cc(OC)c(C(=O)OC)c1OC,"[-0.127501, -0.252528, 0.623975, -0.520655, -0.320495, 0.308224, -0.187289, -0.12257, -0.398736, 0.305476, -0.184966, -0.128422, -0.312931, 0.623235, -0.522392, -0.253461, -0.128072, 0.275063, -0.234958, -0.12867, 0.103319, 0.110925, 0.102347, 0.102033, 0.100497, 0.111125, 0.133985, 0.104549, 0.115829, 0.10001, 0.103926, 0.104089, 0.110107, 0.085724, 0.096653, 0.102554]"
CC(C)(C)OC(=O)N1CC2(C1)CC(O)(C(F)(F)F)C2,"[-0.42225, 0.453758, -0.437178, -0.43462, -0.359652, 0.673923, -0.594902, -0.255796, -0.076468, 0.157113, -0.077749, -0.287395, 0.188736, -0.561136, 0.706096, -0.243006, -0.24453, -0.240821, -0.286736, 0.120933, 0.121038, 0.121183, 0.127769, 0.127237, 0.123012, 0.122323, 0.121029, 0.126825, 0.084989, 0.09049, 0.091233, 0.085558, 0.11386, 0.121552, 0.40639, 0.114914, 0.122276]"
CN1CCC(Cn2ccnc2-c2ccc3occc3c2)(N(C)C)CC1,"[-0.232165, -0.189655, -0.012883, -0.219382, 0.197523, -0.114161, 0.000598, -0.133783, -0.056444, -0.455631, 0.21968, 0.003809, -0.107174, -0.18758, 0.202602, -0.178414, 0.056631, -0.257915, 0.016453, -0.153345, -0.163612, -0.225191, -0.228384, -0.236745, -0.015257, 0.100334, 0.094887, 0.072327, 0.044664, 0.058865, 0.101815, 0.080182, 0.083188, 0.087435, 0.125333, 0.113152, 0.115144, 0.137839, 0.120524, 0.153368, 0.122571, 0.10233, 0.10161, 0.072181, 0.10059, 0.097071, 0.080035, 0.085697, 0.092008, 0.052205, 0.075069]"
Cn1cncc1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1,"[-0.230612, 0.076035, 0.095431, -0.410415, -0.018957, -0.066967, 0.371087, -0.441864, 0.023616, -0.155561, -0.129681, -0.010284, -0.219965, 0.471004, -0.537765, 0.041322, -0.213209, -0.008114, -0.15803, -0.125461, -0.120268, -0.175576, 0.125403, -0.477616, 0.120172, 0.118823, 0.127791, 0.126068, 0.123704, 0.0738, 0.086451, 0.090222, 0.08469, 0.081595, 0.060523, 0.065534, 0.069102, 0.091103, 0.079724, 0.049593, 0.073808, 0.068561, 0.065191, 0.063419, 0.067918, 0.065859, 0.07574, 0.071868, 0.051584, 0.243605]"
O=C(Nc1ccc(CC2C(N)=NC(N)=NC2)cc1)C,"[-0.598629, 0.644275, -0.457238, 0.224626, -0.188971, -0.134751, 0.095278, -0.190636, -0.10855, 0.495848, -0.655873, -0.616747, 0.587103, -0.71571, -0.602228, 0.032439, -0.139445, -0.180732, -0.480103, 0.320109, 0.120581, 0.111192, 0.091187, 0.083313, 0.09236, 0.342349, 0.344253, 0.335049, 0.342566, 0.058205, 0.067785, 0.110832, 0.119733, 0.15543, 0.153941, 0.141159]"
CC1=NC2(CCC3CN(S(=O)(=O)CC(C)C)CC23)C(=O)N1C,"[-0.423413, 0.408664, -0.516984, 0.129878, -0.169893, -0.158756, 0.008896, -0.036881, -0.3253, 1.161003, -0.588269, -0.582749, -0.350016, 0.152096, -0.358997, -0.371614, -0.026385, -0.045188, 0.443605, -0.506617, -0.162537, -0.203055, 0.152988, 0.145005, 0.146162, 0.095747, 0.093749, 0.078086, 0.083169, 0.062274, 0.070057, 0.066917, 0.142241, 0.136969, 0.052659, 0.105055, 0.107076, 0.110866, 0.108042, 0.108355, 0.106667, 0.065702, 0.073726, 0.071684, 0.108369, 0.122818, 0.10813]"
CC1(C)C=C(C(=O)O)C(=O)c2ccc3c(c21)OCC3,"[-0.381442, 0.205633, -0.384986, -0.037843, -0.19672, 0.685684, -0.568004, -0.54704, 0.425102, -0.47029, -0.074506, -0.123896, -0.138623, 0.021688, 0.164862, -0.064132, -0.240868, 0.068459, -0.191092, 0.120992, 0.119974, 0.11975, 0.120773, 0.117333, 0.117227, 0.117767, 0.431585, 0.11213, 0.118151, 0.072383, 0.072717, 0.103401, 0.103829]"
Cc1cc(C)c(S(=O)(=O)n2cncn2)c(C)c1,"[-0.385144, 0.218125, -0.236018, 0.211079, -0.399525, -0.266003, 1.130565, -0.510872, -0.543595, -0.084784, 0.139371, -0.405413, 0.160663, -0.284181, 0.207374, -0.388573, -0.235874, 0.124569, 0.128911, 0.1318, 0.127364, 0.138182, 0.119457, 0.123937, 0.142586, 0.125412, 0.138701, 0.127217, 0.121712, 0.122956]"
Cc1ccc2c(NC(CO)C(=O)O)nccc2c1N,"[-0.360407, 0.03937, -0.14642, -0.169387, -0.056974, 0.35933, -0.400608, -0.024066, 0.082271, -0.547074, 0.642839, -0.565092, -0.521323, -0.437011, 0.083989, -0.239572, 0.011429, 0.185519, -0.654822, 0.123483, 0.113045, 0.1155, 0.107547, 0.106312, 0.27523, 0.107048, 0.05812, 0.081959, 0.38011, 0.422245, 0.082008, 0.108242, 0.323051, 0.31411]"
Cc1ccc(C)c(NC(=O)Cn2c(N)nc(C(C)C)cc2=O)c1,"[-0.367287, 0.162524, -0.184724, -0.150253, 0.055361, -0.364809, 0.180368, -0.399567, 0.548876, -0.534974, -0.158436, -0.189764, 0.564407, -0.67539, -0.572825, 0.318471, 0.06169, -0.357105, -0.354542, -0.432321, 0.523571, -0.570053, -0.251757, 0.117744, 0.114564, 0.116419, 0.1061, 0.107386, 0.118304, 0.120933, 0.125529, 0.290066, 0.120975, 0.128113, 0.356643, 0.332766, 0.065155, 0.109666, 0.107421, 0.10858, 0.107722, 0.106551, 0.108813, 0.149204, 0.129885]"
CCC(C)Oc1ccccc1-c1cc(C#N)c(=O)n(C)n1,"[-0.319508, -0.156611, 0.26239, -0.41228, -0.286642, 0.246527, -0.22888, -0.063724, -0.139518, -0.102402, -0.091235, 0.164128, -0.089314, -0.065371, 0.301249, -0.424892, 0.416109, -0.530516, 0.127765, -0.250595, -0.233824, 0.103139, 0.106409, 0.10378, 0.077468, 0.086289, 0.045149, 0.117905, 0.129653, 0.124754, 0.116656, 0.107718, 0.109236, 0.106862, 0.1466, 0.128865, 0.129383, 0.137278]"
C[C@]12CCC[C@H](OC=O)[C@@]1(O)C[C@H](C(=O)O)CC2,"[-0.378619, 0.117161, -0.178028, -0.116107, -0.187114, 0.109992, -0.279207, 0.49041, -0.511168, 0.241903, -0.556006, -0.248539, -0.108473, 0.682422, -0.582891, -0.5621, -0.13375, -0.175241, 0.104974, 0.112002, 0.111952, 0.077271, 0.078382, 0.079032, 0.072056, 0.087101, 0.090398, 0.05934, 0.076185, 0.374344, 0.095437, 0.097054, 0.092528, 0.430084, 0.082906, 0.0861, 0.077789, 0.090422]"
CS(=O)(=O)N1CCN(C2COCCC2N)CC1,"[-0.53176, 1.211613, -0.597972, -0.603584, -0.32952, -0.039846, -0.0515, -0.241989, 0.024809, 0.0018, -0.290435, 0.077126, -0.244571, 0.173976, -0.716504, -0.044801, -0.022841, 0.184191, 0.185675, 0.191337, 0.063063, 0.094704, 0.067738, 0.091326, 0.059853, 0.074569, 0.048538, 0.056983, 0.04224, 0.091108, 0.074231, 0.05015, 0.282072, 0.279629, 0.051951, 0.079508, 0.083718, 0.073414]"
COC(=O)C1CC=C(COC(=O)C2=c3ccccc3=NC2)O1,"[-0.124168, -0.265921, 0.550412, -0.505049, 0.07895, -0.143538, -0.296874, 0.213955, 0.008192, -0.272273, 0.563001, -0.521335, -0.111915, 0.040903, -0.124154, -0.06733, -0.064262, -0.16188, 0.226711, -0.377374, -0.057893, -0.276949, 0.105263, 0.112297, 0.102916, 0.092577, 0.098351, 0.097486, 0.144744, 0.098474, 0.101939, 0.118975, 0.110799, 0.115127, 0.125356, 0.132528, 0.131957]"
COc1ccc(OC)c(-n2c(Cc3ccc(O)cc3)n[nH]c2=O)c1,"[-0.131335, -0.213767, 0.268595, -0.221737, -0.161709, 0.145708, -0.235182, -0.126415, 0.117639, -0.231234, 0.300787, -0.248712, 0.07445, -0.115842, -0.210524, 0.324492, -0.507556, -0.249484, -0.113517, -0.34341, -0.281792, 0.594822, -0.592804, -0.260834, 0.09559, 0.108833, 0.095385, 0.122611, 0.132458, 0.091224, 0.090938, 0.104547, 0.124424, 0.115383, 0.106193, 0.123941, 0.395376, 0.123436, 0.107804, 0.333334, 0.147882]"
CCOC(=O)C(=NNc1ccccc1)S(=O)(=O)c1ccccc1,"[-0.37431, 0.123848, -0.297049, 0.575646, -0.489146, -0.171888, -0.062352, -0.143844, 0.192166, -0.197989, -0.076211, -0.120704, -0.072552, -0.182166, 1.037936, -0.571609, -0.56812, -0.101135, -0.076699, -0.090699, -0.064142, -0.085984, -0.079384, 0.112979, 0.12446, 0.121998, 0.072001, 0.073568, 0.261077, 0.123496, 0.108682, 0.106355, 0.108901, 0.098322, 0.122718, 0.115206, 0.109162, 0.113442, 0.124019]"
O=c1[nH]nc(-c2ccccc2)c2c1[nH]c1ccccc21,"[-0.588269, 0.44609, -0.196437, -0.254168, 0.143553, 0.042135, -0.130857, -0.09223, -0.100728, -0.0924, -0.128496, -0.099863, 0.049185, -0.279629, 0.185394, -0.195415, -0.081456, -0.126102, -0.111263, -0.019626, 0.315134, 0.112282, 0.106994, 0.105065, 0.105988, 0.112176, 0.327748, 0.125649, 0.107426, 0.108762, 0.103357]"
Fc1cccnc1OCC1CN(C2CCCC2)Cc2cncn2C1,"[-0.127695, 0.145975, -0.156426, -0.161214, 0.085783, -0.407094, 0.296824, -0.22545, 0.040102, -0.042264, -0.066715, -0.23626, 0.12613, -0.175356, -0.11189, -0.110125, -0.178577, -0.075227, 0.066469, -0.123489, -0.420418, 0.06045, -0.017537, -0.04734, 0.144303, 0.123495, 0.090019, 0.074657, 0.074766, 0.079809, 0.067162, 0.054138, 0.0267, 0.074163, 0.08022, 0.064172, 0.061483, 0.060173, 0.064116, 0.078664, 0.07086, 0.097042, 0.062426, 0.125087, 0.11339, 0.083632, 0.090868]"
SC1=NC(=C(c2ccccc2)c2ccccc2)C(=O)N1,"[-0.162731, 0.371111, -0.479895, 0.018361, 0.026533, 0.066081, -0.125122, -0.097093, -0.094176, -0.101078, -0.119278, 0.050573, -0.106651, -0.095197, -0.097619, -0.097167, -0.131383, 0.522872, -0.501618, -0.448695, 0.19418, 0.105691, 0.104872, 0.104987, 0.106836, 0.112858, 0.10616, 0.105183, 0.102913, 0.103661, 0.109645, 0.345186]"
CN(CP(=O)(O)CN(C)S(C)(=O)=O)S(C)(=O)=O,"[-0.209253, -0.247451, -0.291983, 1.099839, -0.772756, -0.646722, -0.308762, -0.252948, -0.211259, 1.231024, -0.54052, -0.606506, -0.610893, 1.234856, -0.540789, -0.620494, -0.615611, 0.12031, 0.10634, 0.115106, 0.143029, 0.149084, 0.43919, 0.159109, 0.142755, 0.119567, 0.118797, 0.107296, 0.196241, 0.193948, 0.201991, 0.204974, 0.196845, 0.195646]"
Nc1c(Cl)ccc2c(NC(CO)C(=O)O)nccc12,"[-0.634202, 0.196974, 0.02465, -0.11592, -0.144638, -0.151411, -0.059228, 0.367395, -0.407222, -0.012904, 0.093134, -0.547049, 0.648502, -0.540072, -0.533942, -0.423523, 0.083734, -0.247437, 0.026214, 0.320511, 0.326369, 0.13187, 0.111, 0.284573, 0.103921, 0.067801, 0.058121, 0.337155, 0.42594, 0.092149, 0.117535]"
O=C(OCC(=O)/C=C/c1cc(OC)c(O)cc1)/C=C/c1ccccc1,"[-0.553098, 0.61027, -0.265539, -0.058405, 0.458225, -0.47169, -0.278484, -0.018709, 0.074805, -0.242805, 0.152334, -0.195506, -0.122331, 0.213251, -0.485421, -0.234889, -0.137853, -0.278614, -0.033286, 0.084348, -0.131622, -0.095998, -0.093865, -0.09335, -0.135759, 0.108064, 0.109036, 0.123032, 0.114689, 0.136585, 0.094108, 0.096692, 0.096946, 0.408874, 0.131435, 0.11072, 0.140997, 0.117107, 0.111626, 0.108749, 0.106703, 0.104878, 0.113749]"
CCN1CC2C3(CCN(C(=O)COC)CC3)CCC2(C(=O)NC)C1,"[-0.351306, 0.017385, -0.22028, -0.058128, -0.081308, 0.12494, -0.2061, -0.021654, -0.160408, 0.460003, -0.5843, -0.067834, -0.23795, -0.13401, -0.01721, -0.20101, -0.179644, -0.16758, -0.003051, 0.509822, -0.586737, -0.383266, -0.165542, -0.085315, 0.097982, 0.104688, 0.1081, 0.064503, 0.046493, 0.075098, 0.056295, 0.074261, 0.085989, 0.09548, 0.07644, 0.063869, 0.097217, 0.085047, 0.10119, 0.081744, 0.088465, 0.090702, 0.063761, 0.083933, 0.092929, 0.075942, 0.08062, 0.078711, 0.083025, 0.306589, 0.100869, 0.087955, 0.108275, 0.076654, 0.067654]"
s1c(C2SC(=O)NC2C(=O)NCCO[N+]([O-])=O)ccc1,"[0.07117, -0.02229, -0.032342, -0.140126, 0.52004, -0.510099, -0.424986, 0.027158, 0.518367, -0.536383, -0.403209, 0.00274, 0.009785, -0.216314, 0.704863, -0.357473, -0.361627, -0.164365, -0.109003, -0.179978, 0.108992, 0.332741, 0.08088, 0.256615, 0.085325, 0.107371, 0.102406, 0.099902, 0.133971, 0.132535, 0.163336]"
O=[N+]([O-])NC1=NCN(Cc2ccco2)CN1Cc1ccco1,"[-0.433536, 0.735279, -0.395186, -0.398881, 0.440958, -0.486154, 0.132493, -0.248214, -0.097929, 0.201171, -0.24955, -0.201003, 0.014162, -0.173005, 0.072481, -0.21565, -0.100471, 0.180252, -0.238661, -0.194542, 0.02655, -0.161006, 0.29928, 0.054906, 0.077098, 0.09981, 0.07781, 0.1563, 0.141201, 0.113801, 0.045217, 0.074394, 0.117134, 0.112915, 0.152516, 0.146977, 0.121083]"
O=C(O)c1cnn2c(Cl)c(CC(F)(F)F)c(Cl)nc12,"[-0.542373, 0.673919, -0.534318, -0.287599, 0.080817, -0.287873, 0.083734, 0.205747, 0.013287, -0.083865, -0.365918, 0.795822, -0.253473, -0.255196, -0.245382, 0.297171, -0.046157, -0.398379, 0.291709, 0.395348, 0.143828, 0.158689, 0.160459]"
s1c(C2N(O)C(=O)c3c(cccc3)N2)c(C)cc1,"[0.054366, -0.151751, 0.219609, -0.061466, -0.432083, 0.468455, -0.512242, -0.16559, 0.24175, -0.214888, -0.046089, -0.146055, -0.058181, -0.43721, 0.10741, -0.356856, -0.176931, -0.187579, 0.086155, 0.381933, 0.124444, 0.108113, 0.109679, 0.117604, 0.28758, 0.118131, 0.12647, 0.118667, 0.125914, 0.150641]"
Cl/C(C#N)=C/[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O,"[-0.076799, 0.085477, 0.263899, -0.381169, -0.159395, 0.16654, -0.32597, 0.23236, -0.133546, 0.273086, -0.482869, 0.278584, -0.515006, 0.442104, -0.622042, -0.057166, -0.396083, 0.13503, 0.113545, -0.539227, 0.133205, -0.542539, 0.148904, 0.08996, 0.075654, 0.079454, 0.347911, 0.345028, 0.110615, 0.080055, 0.384357, 0.054893, 0.39115]"
CC(C)(CCCNC(=O)C1(C#N)CCCCC1)C1OCCO1,"[-0.38034, 0.132119, -0.37496, -0.175421, -0.151286, 0.0354, -0.420321, 0.509999, -0.545385, -0.007379, 0.282625, -0.453046, -0.158437, -0.126006, -0.126919, -0.124465, -0.161974, 0.306251, -0.323569, 0.036637, 0.043291, -0.325685, 0.107563, 0.110374, 0.108171, 0.111616, 0.106477, 0.107765, 0.073246, 0.073472, 0.08026, 0.077159, 0.083099, 0.070607, 0.299598, 0.089764, 0.101222, 0.079941, 0.073236, 0.072773, 0.071515, 0.080054, 0.071443, 0.101069, 0.090853, 0.0182, 0.064819, 0.061185, 0.06568, 0.057712]"
CN(CC1CCOC1)c1nccnc1N(C)CC1CCOC1,"[-0.218202, -0.141107, -0.064299, -0.010884, -0.196531, 0.076303, -0.318779, 0.041314, 0.217127, -0.351421, 0.009679, 0.013313, -0.352576, 0.216852, -0.143843, -0.217729, -0.062504, -0.009255, -0.187593, 0.075843, -0.31663, 0.033049, 0.100399, 0.092108, 0.099103, 0.075374, 0.063359, 0.06431, 0.079715, 0.079957, 0.038867, 0.05807, 0.064108, 0.047553, 0.093369, 0.092607, 0.095964, 0.101396, 0.093614, 0.078294, 0.060804, 0.064489, 0.085397, 0.086802, 0.042034, 0.048828, 0.043588, 0.057769]"
S=C(NC(=O)CCC(=O)Nc1c(C)cccc1C)N,"[-0.531594, 0.514713, -0.476873, 0.603844, -0.501199, -0.262365, -0.254478, 0.577235, -0.543461, -0.436517, 0.098193, 0.093383, -0.368379, -0.169877, -0.096174, -0.175768, 0.082184, -0.364359, -0.631284, 0.327945, 0.124253, 0.124685, 0.120251, 0.119653, 0.304235, 0.125278, 0.114919, 0.113081, 0.106496, 0.102993, 0.107334, 0.116581, 0.116706, 0.122096, 0.352227, 0.344042]"
O=c1c2[nH]c3ccccc3sc=2c(=O)n1-c1ccccc1,"[-0.442286, 0.476693, 0.102735, -0.286453, 0.185838, -0.185956, -0.083749, -0.100864, -0.122083, -0.021842, 0.013161, -0.243927, 0.512575, -0.436859, -0.271617, 0.224492, -0.20336, -0.078751, -0.125303, -0.083734, -0.19833, 0.322107, 0.132042, 0.112548, 0.115505, 0.125866, 0.12238, 0.103331, 0.102748, 0.106679, 0.126416]"
Nc1ccccc1COc1cccc2scnc12,"[-0.670723, 0.265044, -0.233886, -0.077147, -0.157779, -0.108992, -0.076928, 0.042425, -0.244963, 0.212921, -0.229287, -0.068101, -0.170515, 0.009175, 0.004803, 0.035523, -0.293128, 0.058138, 0.321902, 0.310886, 0.115775, 0.100302, 0.098873, 0.101176, 0.07725, 0.071818, 0.131234, 0.110651, 0.121732, 0.141822]"
CC(=O)N[C@H]1[C@@H](N(C)CCc2ccccc2)C=C(C(=O)O)C[C@H]1N,"[-0.47395, 0.626211, -0.611307, -0.440793, 0.059815, 0.055951, -0.147909, -0.222766, -0.029998, -0.196315, 0.114906, -0.15768, -0.094664, -0.115912, -0.095571, -0.161109, -0.119756, -0.045312, 0.648991, -0.561032, -0.551234, -0.217634, 0.175576, -0.71007, 0.139731, 0.149283, 0.153622, 0.294457, 0.062812, 0.052424, 0.098318, 0.095036, 0.083316, 0.058449, 0.065458, 0.085753, 0.094551, 0.108161, 0.101491, 0.10181, 0.102793, 0.108297, 0.110296, 0.421177, 0.104557, 0.100016, 0.042125, 0.291629, 0.245997]"
CC1COc2c(F)cc(N3CCNCC3)cc2NC1=O,"[-0.347303, -0.08291, 0.042418, -0.240325, -0.001158, 0.234708, -0.141789, -0.366511, 0.217747, -0.160287, -0.049063, -0.012367, -0.448099, 0.003919, -0.043739, -0.343989, 0.169042, -0.400396, 0.543594, -0.562886, 0.11611, 0.113433, 0.111062, 0.108255, 0.08763, 0.072878, 0.146953, 0.079003, 0.0589, 0.079706, 0.064111, 0.249419, 0.059302, 0.056405, 0.085831, 0.060651, 0.118745, 0.321]"
S(c1nc2c(cn1)c(C#N)c1n(c3c(n1C)cccc3)c2=O)C,"[-0.043183, 0.322949, -0.372553, 0.084921, -0.003707, 0.120634, -0.344826, -0.185808, 0.282515, -0.470428, 0.241939, -0.148182, 0.111859, 0.089084, -0.022702, -0.218339, -0.17556, -0.084904, -0.10508, -0.15037, 0.466153, -0.467797, -0.34752, 0.104507, 0.128091, 0.137855, 0.127632, 0.124327, 0.114351, 0.114373, 0.139135, 0.156574, 0.136159, 0.137901]"
Cc1nn(C(c2cnn(C)c2)C(C)N)c(C)c1Cl,"[-0.374496, 0.185282, -0.357082, 0.075264, 0.040867, -0.059105, -0.047489, -0.344216, 0.223199, -0.257734, -0.160649, 0.216546, -0.404068, -0.711059, 0.115033, -0.372482, -0.110702, -0.093613, 0.123713, 0.133561, 0.123132, 0.081326, 0.123577, 0.121758, 0.12957, 0.122192, 0.13726, 0.056355, 0.108342, 0.113684, 0.106238, 0.287528, 0.281013, 0.126673, 0.132807, 0.127776]"
S1(=O)(=O)N(c2ccccc2)[C@@H](CC(=O)OCC)c2c1ccc(F)c2,"[1.148683, -0.563879, -0.555019, -0.340299, 0.223494, -0.200088, -0.074309, -0.135487, -0.068229, -0.201502, 0.1183, -0.344542, 0.628459, -0.534607, -0.291598, 0.122397, -0.366119, 0.085329, -0.166387, -0.027325, -0.224116, 0.329085, -0.152783, -0.25473, 0.115175, 0.107106, 0.103813, 0.107167, 0.118946, 0.082037, 0.14169, 0.144438, 0.065765, 0.066336, 0.116467, 0.116266, 0.118943, 0.128498, 0.154863, 0.157763]"
O=C1CC(c2ccoc2Br)NCCN1,"[-0.618512, 0.579772, -0.313811, 0.166807, -0.070637, -0.232703, 0.040348, -0.147862, 0.137217, -0.057602, -0.469816, -0.002542, 0.011355, -0.430347, 0.126124, 0.127336, 0.046391, 0.151516, 0.122682, 0.248117, 0.071898, 0.05234, 0.066159, 0.08427, 0.3115]"
CC1(C)C=C(C(=O)NCCN2C(=O)C3CC=CCC3C2=O)C(C)(C)N1,"[-0.410021, 0.355878, -0.40598, -0.195556, -0.121861, 0.54841, -0.556792, -0.408625, 0.01132, -0.036145, -0.216844, 0.501837, -0.503843, -0.120107, -0.122468, -0.119711, -0.121565, -0.120471, -0.114641, 0.501091, -0.513877, 0.337627, -0.413668, -0.408212, -0.523577, 0.110268, 0.118649, 0.119296, 0.114173, 0.11199, 0.107088, 0.133455, 0.290336, 0.07499, 0.090203, 0.096072, 0.089882, 0.106232, 0.092928, 0.089638, 0.102151, 0.100933, 0.090999, 0.088706, 0.104479, 0.109463, 0.123806, 0.121246, 0.115332, 0.111581, 0.111281, 0.252626]"
COC(=O)[C@@H]1C[C@@H](C#N)[C@H](c2cccc(Cl)c2)N1,"[-0.127384, -0.252408, 0.568599, -0.520074, 0.019062, -0.187509, -0.017925, 0.287726, -0.46479, 0.111419, 0.065091, -0.160315, -0.061601, -0.170106, 0.164772, -0.143309, -0.203123, -0.438616, 0.106076, 0.104975, 0.112698, 0.075642, 0.109337, 0.108823, 0.115578, 0.046743, 0.110709, 0.110803, 0.131607, 0.12581, 0.271689]"
NC1(c2nnnn2-c2ccccc2)C2CC3CC(C2)CC1C3,"[-0.692337, 0.195085, 0.184095, -0.312429, -0.087768, -0.157854, 0.031954, 0.145211, -0.14723, -0.071745, -0.091814, -0.073526, -0.157826, -0.034555, -0.178514, 0.044073, -0.192818, 0.044158, -0.190498, -0.190364, -0.019704, -0.179924, 0.286984, 0.306175, 0.130401, 0.115251, 0.111346, 0.113973, 0.125642, 0.050651, 0.07166, 0.075144, 0.045918, 0.069092, 0.069739, 0.050285, 0.080767, 0.064552, 0.080674, 0.07436, 0.065107, 0.070715, 0.075893]"
CC(=O)SC(CC(=O)O)c1nc2ccccc2s1,"[-0.454149, 0.507993, -0.437695, -0.184239, 0.011392, -0.299268, 0.696286, -0.56939, -0.551873, 0.180473, -0.380515, 0.182503, -0.15494, -0.099711, -0.094206, -0.129042, -0.008195, 0.005415, 0.163785, 0.155506, 0.161731, 0.12313, 0.143819, 0.136544, 0.424935, 0.12887, 0.108349, 0.110044, 0.122449]"
Cn1cccc1C(COc1ccccc1F)CC(=O)O,"[-0.228984, 0.058821, -0.123481, -0.214242, -0.260668, 0.059229, -0.031483, 0.026046, -0.258016, 0.130119, -0.177064, -0.10149, -0.083135, -0.215435, 0.196965, -0.139904, -0.315618, 0.703572, -0.562969, -0.550949, 0.107529, 0.125027, 0.108316, 0.116098, 0.123874, 0.128825, 0.077739, 0.070773, 0.07707, 0.126623, 0.10968, 0.108308, 0.140135, 0.127257, 0.119972, 0.42146]"
Cc1cc(=O)c(O)c(C(=O)Nc2ccccc2)n1C,"[-0.406688, 0.261408, -0.377522, 0.349434, -0.561269, 0.126962, -0.454138, -0.098177, 0.521432, -0.505112, -0.407097, 0.247898, -0.204843, -0.07814, -0.126705, -0.079536, -0.196497, 0.027741, -0.233292, 0.14448, 0.138092, 0.1363, 0.148546, 0.40067, 0.297066, 0.122756, 0.104097, 0.103152, 0.106161, 0.126392, 0.120654, 0.125484, 0.120291]"
Cc1c(-c2ccccc2)noc1-n1nnc2ccccc2c1=O,"[-0.3395, -0.057871, 0.11682, 0.055848, -0.124696, -0.094772, -0.09308, -0.08975, -0.123149, -0.257116, -0.058413, 0.212317, -0.042337, 0.010022, -0.226908, 0.16564, -0.132156, -0.058014, -0.074865, -0.070515, -0.09896, 0.460381, -0.477449, 0.122332, 0.12172, 0.119438, 0.11246, 0.108452, 0.105689, 0.105889, 0.113118, 0.130377, 0.118779, 0.115888, 0.124385]"
O=C(c1nnn(-c2ccccc2)c1-c1ccco1)N1CCOCC1,"[-0.548764, 0.461885, -0.034527, -0.216417, -0.135004, 0.082144, 0.14287, -0.162106, -0.080377, -0.095822, -0.080525, -0.14772, 0.035168, 0.148723, -0.193043, -0.204674, 0.050542, -0.151791, -0.148202, -0.065122, 0.04472, -0.307531, 0.046267, -0.068788, 0.128622, 0.112386, 0.107705, 0.112174, 0.121628, 0.164192, 0.152482, 0.11972, 0.078515, 0.102192, 0.055965, 0.07502, 0.079839, 0.050371, 0.075206, 0.092078]"
S=C(N1C[C@H](C)CCC1)NN=C(c1[n+]([O-])cccc1)C,"[-0.565323, 0.337278, -0.122212, -0.051595, 0.061619, -0.363396, -0.160208, -0.144023, -0.020468, -0.245334, -0.276686, 0.297495, 0.02762, 0.348041, -0.518592, -0.07531, -0.107147, -0.094752, -0.126059, -0.426029, 0.071914, 0.078907, 0.056348, 0.107062, 0.108632, 0.10937, 0.07773, 0.071265, 0.083508, 0.087853, 0.072094, 0.081965, 0.273348, 0.135802, 0.131087, 0.121798, 0.126728, 0.145333, 0.149349, 0.134986]"
N=C(N)c1ccc(-c2cccs2)n(C[C@H]2CCCO2)c1=O,"[-0.750294, 0.507117, -0.71296, -0.189279, -0.015008, -0.249551, 0.194907, -0.059738, -0.141056, -0.110457, -0.184282, 0.09318, -0.108248, -0.104419, 0.18562, -0.187522, -0.155248, 0.072165, -0.321118, 0.470088, -0.537724, 0.318121, 0.318228, 0.330388, 0.118656, 0.135828, 0.130463, 0.12747, 0.15524, 0.104221, 0.087229, 0.054947, 0.079903, 0.090051, 0.069523, 0.083911, 0.057926, 0.041723]"
Clc1nc(C(C#N)c2nc3c(n2C)cccc3)c(C)cn1,"[-0.105331, 0.444571, -0.415819, 0.244816, -0.123879, 0.311676, -0.42867, 0.271366, -0.457805, 0.147323, 0.085227, -0.053574, -0.213224, -0.185373, -0.097475, -0.114171, -0.155736, 0.032855, -0.37068, 0.11032, -0.396054, 0.141909, 0.121505, 0.118823, 0.131409, 0.119885, 0.107689, 0.104489, 0.124562, 0.126819, 0.132349, 0.131362, 0.108836]"
CC1(O)CCCCC1(C)S(=O)(=O)c1ccccc1,"[-0.440298, 0.364095, -0.604506, -0.195489, -0.121111, -0.112288, -0.168586, -0.032052, -0.380989, 1.022413, -0.594906, -0.583276, -0.086832, -0.079585, -0.090251, -0.068216, -0.089831, -0.084366, 0.121699, 0.127007, 0.123185, 0.384383, 0.0961, 0.092723, 0.073218, 0.060159, 0.066499, 0.077653, 0.082186, 0.092819, 0.117242, 0.120792, 0.128344, 0.119705, 0.115312, 0.111378, 0.11596, 0.11971]"
CC1CC2=c3ccccc3=NC2C2(CNc3ccccc32)N1,"[-0.383789, 0.211731, -0.233029, 0.068151, -0.062709, -0.10462, -0.117489, -0.062136, -0.172953, 0.241984, -0.468574, 0.012672, 0.202501, -0.047399, -0.406533, 0.203859, -0.217335, -0.087426, -0.147098, -0.100385, -0.062608, -0.4881, 0.116714, 0.114605, 0.11136, 0.046684, 0.096003, 0.102841, 0.103319, 0.105925, 0.105937, 0.120197, 0.10193, 0.075215, 0.078939, 0.284274, 0.115592, 0.100778, 0.098002, 0.092736, 0.250231]"
CCCC(N)c1noc(C(OC)c2ccccc2)n1,"[-0.323305, -0.07312, -0.173918, 0.146303, -0.701374, 0.275669, -0.287712, -0.07758, 0.338667, 0.067072, -0.235573, -0.139782, 0.047381, -0.133315, -0.093816, -0.104627, -0.088907, -0.137253, -0.478622, 0.099783, 0.099707, 0.098659, 0.069636, 0.06431, 0.082559, 0.087149, 0.073997, 0.285475, 0.294614, 0.088483, 0.090776, 0.088657, 0.113179, 0.113207, 0.107032, 0.10444, 0.104855, 0.107292]"
CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)COC)c2)nn1,"[-0.306516, -0.248927, 1.070109, -0.583772, -0.584248, 0.014643, -0.055988, -0.103253, 0.183326, 0.046283, -0.133033, -0.065976, -0.179702, 0.233943, -0.444728, 0.545823, -0.546667, -0.085762, -0.221179, -0.143332, -0.219474, -0.18882, -0.157657, 0.11637, 0.10993, 0.126471, 0.155123, 0.132704, 0.141751, 0.136973, 0.111725, 0.115776, 0.125662, 0.326536, 0.089555, 0.092199, 0.079292, 0.097573, 0.09011, 0.127156]"
O=C(N(c1ccc(OC)cc1)CC=C)[C@@]12C=CC(=O)[C@@H](C(=C)C1)C2,"[-0.517019, 0.462655, -0.207259, 0.143744, -0.13599, -0.207815, 0.259664, -0.215088, -0.13141, -0.234794, -0.144657, -0.030202, -0.051768, -0.317493, 0.028832, -0.038402, -0.242243, 0.469551, -0.488441, -0.137499, 0.156355, -0.400105, -0.220715, -0.183332, 0.128133, 0.13138, 0.095024, 0.109127, 0.096281, 0.121142, 0.121139, 0.080157, 0.089857, 0.098227, 0.140055, 0.134095, 0.094304, 0.135896, 0.107183, 0.144498, 0.141765, 0.098861, 0.113084, 0.099846, 0.103374]"
CC1CCCC(CNCC(C)(O)CN2CCOCC2)C1,"[-0.369181, 0.086076, -0.159589, -0.115206, -0.15334, -0.000186, -0.025178, -0.411154, -0.088746, 0.341696, -0.425037, -0.589771, -0.118468, -0.176599, -0.080935, 0.032449, -0.300602, 0.031327, -0.084611, -0.188098, 0.101781, 0.101073, 0.097919, 0.037424, 0.063805, 0.068995, 0.060943, 0.064755, 0.066704, 0.065977, 0.05114, 0.063655, 0.060157, 0.23753, 0.075916, 0.058275, 0.1161, 0.11837, 0.114377, 0.34757, 0.065547, 0.076567, 0.067827, 0.078178, 0.072361, 0.050025, 0.07353, 0.047348, 0.070406, 0.08027, 0.068528, 0.072101]"
[O-][N+](=O)C1=CN=C(C)/C(=C(\OC)O)C1c1ccc(OC)cc1,"[-0.438436, 0.583282, -0.410593, -0.041198, 0.066679, -0.417775, 0.365326, -0.421268, -0.274943, 0.475722, -0.215911, -0.144728, -0.472153, -0.026828, 0.035578, -0.119589, -0.217363, 0.257173, -0.218914, -0.130231, -0.240454, -0.111356, 0.110788, 0.132199, 0.140619, 0.127285, 0.114152, 0.1025, 0.128767, 0.416805, 0.081257, 0.105031, 0.128488, 0.107821, 0.093754, 0.094895, 0.119323, 0.114294]"
FC(F)(F)c1c(CNC2CC2)oc2ccccc12,"[-0.239553, 0.813622, -0.259762, -0.264924, -0.338796, 0.245698, -0.072951, -0.418201, 0.120885, -0.254635, -0.258378, -0.190768, 0.201721, -0.192852, -0.090966, -0.112223, -0.132908, 0.013225, 0.09566, 0.11, 0.243595, 0.047053, 0.119307, 0.11225, 0.117323, 0.110997, 0.138776, 0.109898, 0.10918, 0.117725]"
Cn1cc(C2(N)CCC2)c2cc(Br)ccc12,"[-0.216113, 0.011175, -0.11673, -0.134606, 0.315169, -0.730297, -0.211472, -0.12808, -0.211128, -0.005273, -0.176456, 0.097093, -0.16169, -0.155961, -0.16341, 0.098553, 0.108815, 0.107474, 0.127221, 0.115081, 0.28624, 0.287381, 0.084797, 0.091126, 0.077865, 0.070721, 0.084661, 0.09161, 0.11768, 0.120408, 0.118145]"
O=S(=O)(O)CC(O)CC(O)CCc1ccc(Cl)cc1Cl,"[-0.622222, 1.332283, -0.610313, -0.625121, -0.407112, 0.290838, -0.572212, -0.288841, 0.261493, -0.549785, -0.205176, -0.164563, 0.048416, -0.117103, -0.163697, 0.166066, -0.131561, -0.224145, 0.116213, -0.104525, 0.455507, 0.16417, 0.169829, 0.05196, 0.360794, 0.113909, 0.104475, 0.024303, 0.385497, 0.08545, 0.087291, 0.08323, 0.088986, 0.121576, 0.127796, 0.146291]"
CCC(N)P(=O)(O)Oc1ccc(C(C)(C)C)cc1,"[-0.321337, -0.115703, -0.052752, -0.655203, 1.253115, -0.792962, -0.661922, -0.41806, 0.27357, -0.196762, -0.114179, 0.041019, 0.231551, -0.383637, -0.382541, -0.382709, -0.127044, -0.206099, 0.095078, 0.109765, 0.096833, 0.078999, 0.082743, 0.106433, 0.264792, 0.290717, 0.445819, 0.131376, 0.101936, 0.109634, 0.109268, 0.105491, 0.111515, 0.106892, 0.106294, 0.105357, 0.107264, 0.110262, 0.110286, 0.124904]"
O=C(O)C=C(c1cc(Cl)ccc1F)C1CCC1,"[-0.562826, 0.69472, -0.561488, -0.348735, 0.153627, -0.039333, -0.170701, 0.141131, -0.133588, -0.131601, -0.198436, 0.24588, -0.149634, -0.020112, -0.164851, -0.13044, -0.148784, 0.4183, 0.1419, 0.132004, 0.132349, 0.149906, 0.084954, 0.070411, 0.083273, 0.072055, 0.074804, 0.087819, 0.077396]"
CC(C)(C)c1csc2nc(-c3ccncc3)c(N)n12,"[-0.388371, 0.227563, -0.396055, -0.379459, 0.131128, -0.287471, 0.05709, 0.208507, -0.450283, -0.013687, 0.117659, -0.208147, 0.09893, -0.371568, 0.094508, -0.185509, 0.260145, -0.655304, -0.123926, 0.105317, 0.123057, 0.121669, 0.112012, 0.119938, 0.120078, 0.112491, 0.111079, 0.12219, 0.167333, 0.116527, 0.080688, 0.083115, 0.124268, 0.3208, 0.323688]"
O=S(c1cccc(C(F)(F)F)c1)c1cnns1,"[-0.553742, 0.576156, -0.034709, -0.073956, -0.064597, -0.06166, -0.111963, 0.761342, -0.248856, -0.248462, -0.254624, -0.112644, -0.147666, -0.020736, -0.090166, -0.15877, 0.189165, 0.129626, 0.1248, 0.122279, 0.1246, 0.154581]"
CCC(Sc1nc(=O)cc(N)n1-c1ccccc1)C(=O)O,"[-0.325739, -0.095604, -0.118124, -0.087939, 0.331199, -0.497593, 0.600015, -0.580257, -0.509509, 0.458337, -0.661523, -0.203127, 0.162685, -0.160961, -0.078104, -0.079787, -0.078362, -0.158117, 0.667011, -0.541535, -0.545735, 0.11376, 0.111951, 0.104082, 0.081664, 0.087763, 0.123285, 0.162754, 0.357456, 0.331525, 0.132297, 0.115268, 0.109756, 0.116114, 0.131297, 0.423795]"
[O-][N+](=Cc1ccccc1)[C@H](C(=O)OC)Cc1ccccc1,"[-0.440324, 0.327436, -0.143237, 0.085307, -0.136817, -0.100415, -0.093945, -0.096908, -0.135311, -0.071893, 0.546156, -0.513405, -0.226047, -0.122885, -0.206392, 0.105337, -0.154067, -0.09353, -0.108995, -0.09619, -0.147492, 0.115422, 0.110889, 0.106414, 0.102688, 0.107831, 0.10821, 0.106549, 0.114744, 0.106695, 0.10826, 0.100602, 0.106315, 0.11142, 0.10389, 0.103903, 0.103655, 0.106129]"
Cc1oc(Br)cc1C1(C(=O)O)CCOCC1,"[-0.407537, 0.249847, -0.187782, 0.187919, -0.074994, -0.28759, -0.086831, 0.022138, 0.636681, -0.542728, -0.542108, -0.215381, 0.068798, -0.301874, 0.067897, -0.217749, 0.1444, 0.132229, 0.133226, 0.162439, 0.427151, 0.097735, 0.095932, 0.044696, 0.072054, 0.073641, 0.046929, 0.101264, 0.099598]"
CCc1nc(C)cn1C(=O)C=C(O)n1cc(C)nc1CC,"[-0.310812, -0.159363, 0.331587, -0.48236, 0.234168, -0.375965, -0.205842, -0.143152, 0.60366, -0.494959, -0.495436, 0.460543, -0.472812, -0.128943, -0.225532, 0.241809, -0.38205, -0.477231, 0.324289, -0.157397, -0.306825, 0.101381, 0.101681, 0.102548, 0.103354, 0.103957, 0.122637, 0.129324, 0.119413, 0.124825, 0.163351, 0.409135, 0.142765, 0.1311, 0.127189, 0.124727, 0.094143, 0.10137, 0.106654, 0.107417, 0.10565]"
C=CCS(=O)(=O)N1CCC(C(=O)O)(n2cccn2)CC1,"[-0.302745, -0.015781, -0.30762, 1.147097, -0.580396, -0.591136, -0.335749, -0.002883, -0.202918, 0.080623, 0.613576, -0.537082, -0.506407, 0.108918, -0.070581, -0.24686, 0.000905, -0.317554, -0.214004, 0.003693, 0.14239, 0.144604, 0.103779, 0.150002, 0.150106, 0.067469, 0.079269, 0.112534, 0.107557, 0.425928, 0.127932, 0.142187, 0.120936, 0.117745, 0.116248, 0.067517, 0.1007]"
Clc1ccc(-c2nc3sc([N+]([O-])=O)nn3c2)cc1,"[-0.134596, 0.161635, -0.158886, -0.084639, 0.032474, 0.157137, -0.417661, 0.203972, 0.108313, 0.074824, 0.574664, -0.344827, -0.367249, -0.183922, 0.162666, -0.184668, -0.102199, -0.155769, 0.132547, 0.11613, 0.163752, 0.115507, 0.130795]"
CC(=O)c1ccc(NC(=O)NCC2CCOC2C(C)C)cc1C,"[-0.471504, 0.512982, -0.489089, -0.140593, -0.080562, -0.219178, 0.28232, -0.46065, 0.677678, -0.569592, -0.480937, 0.005455, -0.052837, -0.188709, 0.074017, -0.30772, 0.140464, 0.063049, -0.359267, -0.359855, -0.288247, 0.180916, -0.378387, 0.136293, 0.148565, 0.141238, 0.105895, 0.131726, 0.310344, 0.295986, 0.060678, 0.074056, 0.064788, 0.080548, 0.084077, 0.04197, 0.055762, 0.028898, 0.048524, 0.105485, 0.10493, 0.095555, 0.102175, 0.09895, 0.107932, 0.12469, 0.111954, 0.125294, 0.123932]"
O=S(=O)(C=Cc1ccccc1)Nc1ccccn1,"[-0.563174, 1.219247, -0.568231, -0.328895, -0.008328, 0.0862, -0.131105, -0.094224, -0.09023, -0.08943, -0.133942, -0.56226, 0.417917, -0.255823, -0.017004, -0.19902, 0.118638, -0.431027, 0.170139, 0.121266, 0.111072, 0.110591, 0.108287, 0.108281, 0.114403, 0.345011, 0.12542, 0.114234, 0.118481, 0.083504]"
Cn1c(C(C#N)C(=O)C2(c3ccccc3)CCC2)nc2ccccc12,"[-0.21188, -0.051965, 0.269012, -0.184244, 0.325027, -0.43489, 0.428574, -0.403165, 0.003461, 0.051857, -0.135759, -0.083625, -0.101773, -0.08348, -0.152575, -0.170432, -0.118036, -0.17062, -0.463255, 0.15067, -0.153764, -0.114656, -0.099921, -0.18088, 0.079818, 0.109447, 0.133173, 0.127556, 0.126257, 0.115181, 0.109131, 0.107282, 0.104069, 0.091897, 0.084343, 0.089994, 0.079991, 0.084137, 0.089386, 0.092593, 0.128814, 0.107796, 0.108683, 0.116773]"
S1/C(=C\C=C\c2oc([N+]([O-])=O)cc2)C(=O)N=C1N,"[-0.07661, -0.083271, -0.091733, -0.044367, -0.160637, 0.263775, -0.172005, 0.160424, 0.546701, -0.401338, -0.38518, -0.164302, -0.211131, 0.553899, -0.490758, -0.564592, 0.453225, -0.600465, 0.134712, 0.110133, 0.146073, 0.17716, 0.162498, 0.369293, 0.368494]"
Cc1c(I)c2ccccc2n1C,"[-0.382259, 0.180872, -0.18392, -0.071713, -0.01124, -0.127443, -0.124732, -0.110187, -0.196217, 0.106597, -0.024737, -0.219466, 0.132172, 0.132236, 0.130975, 0.100134, 0.100502, 0.102077, 0.114747, 0.111823, 0.127939, 0.111841]"
CCNC(=O)CN(CC)S(=O)(=O)C=Cc1ccccc1Cl,"[-0.361079, 0.08707, -0.436651, 0.544262, -0.555995, -0.152321, -0.29461, 0.039859, -0.361461, 1.15198, -0.589246, -0.584725, -0.3018, 0.006228, 0.037162, -0.120112, -0.099984, -0.076303, -0.160105, 0.103711, -0.10638, 0.11148, 0.110482, 0.103873, 0.055665, 0.079421, 0.302141, 0.126807, 0.091142, 0.08304, 0.048475, 0.113746, 0.115715, 0.102279, 0.17357, 0.129481, 0.121498, 0.112755, 0.115103, 0.133824]"
O=S(CCS(=O)c1ccccc1)c1ccccc1,"[-0.595468, 0.531999, -0.231672, -0.230283, 0.5326, -0.59592, -0.039291, -0.100656, -0.089821, -0.089307, -0.082697, -0.119195, -0.037447, -0.119552, -0.08268, -0.088558, -0.086263, -0.104785, 0.127322, 0.126949, 0.125996, 0.127199, 0.11857, 0.113078, 0.109435, 0.108394, 0.111869, 0.112421, 0.108115, 0.108623, 0.111703, 0.11932]"
O=c1n([C@H]2O[C@H](CO)[C@H](O)C=C2)cc(C)c(=O)[nH]1,"[-0.586573, 0.645261, -0.204494, 0.290719, -0.333932, 0.101117, 0.059157, -0.561151, 0.192474, -0.554557, -0.150535, -0.200961, 0.030657, -0.07971, -0.344404, 0.54262, -0.541046, -0.490699, 0.069108, 0.071684, 0.045826, 0.085786, 0.369179, 0.04604, 0.398263, 0.122653, 0.136098, 0.117949, 0.1215, 0.122233, 0.123097, 0.356641]"
COc1c2c(cc3c1OCO3)C(OC(C)=O)CN(C)C2,"[-0.129957, -0.181519, 0.120568, -0.083203, 0.003747, -0.272046, 0.17265, 0.016544, -0.249867, 0.228914, -0.252664, 0.160089, -0.320115, 0.689594, -0.498224, -0.557403, -0.098896, -0.161874, -0.225412, -0.045127, 0.098779, 0.105332, 0.101099, 0.138439, 0.06873, 0.074476, 0.061924, 0.150665, 0.161252, 0.158416, 0.08849, 0.063037, 0.10148, 0.077175, 0.101357, 0.055958, 0.077593]"
CSc1ccccc1C1(CN)CCN(C)CC1,"[-0.346976, -0.089913, 0.012831, -0.129632, -0.10349, -0.089299, -0.145013, 0.028872, 0.084411, 0.009492, -0.664375, -0.201832, -0.00919, -0.191071, -0.226954, -0.02759, -0.207343, 0.147858, 0.128388, 0.127621, 0.105691, 0.106996, 0.103978, 0.104432, 0.060716, 0.062802, 0.278843, 0.269025, 0.087276, 0.086959, 0.04745, 0.05082, 0.073053, 0.093051, 0.098133, 0.075728, 0.048425, 0.071373, 0.068452]"
CC(C)(C)c1cc(Cn2nnc3ccccc23)n(CCO)c1,"[-0.378184, 0.245199, -0.382298, -0.377757, -0.006177, -0.299129, 0.07436, -0.088498, 0.085087, -0.125712, -0.280749, 0.106523, -0.134442, -0.11158, -0.083471, -0.15639, 0.067121, -0.001065, -0.093664, 0.095735, -0.551096, -0.171823, 0.102898, 0.103661, 0.108513, 0.105784, 0.104096, 0.109465, 0.105393, 0.107751, 0.10607, 0.139877, 0.097566, 0.116779, 0.126295, 0.106951, 0.10935, 0.110906, 0.096548, 0.086645, 0.053272, 0.073256, 0.38211, 0.114824]"
CCOCCN1CCC=C(C2c3cccn3CCN2C(C)=O)C1,"[-0.378229, 0.114385, -0.306454, 0.046723, -0.065293, -0.210675, -0.028145, -0.145115, -0.108304, 0.009191, 0.058882, 0.050423, -0.253468, -0.212982, -0.128068, 0.017779, -0.05495, -0.049693, -0.238665, 0.58935, -0.474841, -0.567686, -0.063394, 0.114358, 0.114551, 0.103958, 0.040154, 0.056861, 0.048234, 0.049852, 0.080045, 0.050872, 0.0467, 0.07148, 0.08913, 0.086797, 0.097693, 0.057541, 0.127033, 0.123713, 0.11852, 0.093651, 0.085413, 0.083443, 0.101217, 0.149814, 0.131956, 0.145779, 0.056202, 0.074264]"
CCOC(=O)c1c(C)cn(Cc2ccccc2)c1C,"[-0.365191, 0.123113, -0.272668, 0.588605, -0.574366, -0.297612, 0.094846, -0.355925, -0.200245, -0.001004, -0.06951, 0.076774, -0.154468, -0.092686, -0.10522, -0.090639, -0.142553, 0.199389, -0.400878, 0.113463, 0.112374, 0.114306, 0.061321, 0.058524, 0.112962, 0.112526, 0.10982, 0.127915, 0.09618, 0.099475, 0.106429, 0.105112, 0.104699, 0.107069, 0.103741, 0.120719, 0.146999, 0.126606]"
CNC(=O)c1ncn2oc3[nH]c(=O)[nH]c(=O)c3[nH][nH]c12,"[-0.158961, -0.347665, 0.513155, -0.584551, -0.092842, -0.371894, 0.067606, 0.081671, -0.139055, 0.294791, -0.458015, 0.704333, -0.606273, -0.480718, 0.537124, -0.529757, -0.143649, -0.227687, -0.283236, 0.17111, 0.10968, 0.10322, 0.0919, 0.295261, 0.138091, 0.369911, 0.365899, 0.286304, 0.294247]"
CSc1cccc(NC(=O)Cn2c(C)nc(C(C)(C)C)cc2=O)c1,"[-0.351146, -0.076037, 0.08121, -0.181597, -0.062318, -0.219354, 0.264061, -0.410986, 0.550173, -0.521247, -0.159675, -0.15136, 0.437204, -0.443516, -0.465971, 0.267581, 0.206658, -0.382299, -0.372262, -0.373963, -0.383337, 0.518955, -0.563381, -0.255065, 0.157321, 0.135166, 0.136047, 0.111877, 0.109876, 0.125688, 0.295484, 0.123177, 0.125007, 0.151269, 0.150352, 0.147187, 0.115419, 0.108758, 0.109705, 0.107427, 0.113182, 0.109155, 0.106204, 0.113129, 0.110682, 0.153034, 0.132527]"
COc1cc(C(C)NC2CC2C)cc(OC)c1OC,"[-0.133758, -0.198863, 0.179473, -0.308154, 0.088409, 0.170399, -0.375777, -0.449965, 0.090764, -0.309549, 0.002633, -0.340687, -0.285331, 0.17623, -0.20195, -0.129333, -0.001377, -0.213632, -0.145556, 0.089188, 0.101762, 0.098342, 0.128908, 0.02609, 0.11061, 0.10747, 0.113273, 0.238239, 0.046523, 0.118409, 0.114272, 0.078248, 0.097612, 0.105706, 0.100809, 0.12379, 0.097388, 0.100525, 0.087959, 0.09653, 0.096821, 0.107552]"
CCOC(=O)C(C)(C)n1nnc(CC(=O)O)c1-c1ccccc1,"[-0.372878, 0.128371, -0.284142, 0.537135, -0.496391, 0.175334, -0.40171, -0.404432, 0.054821, -0.132283, -0.280138, 0.101043, -0.313137, 0.709102, -0.547907, -0.563321, 0.022368, 0.054545, -0.110965, -0.091326, -0.093118, -0.096218, -0.139208, 0.117254, 0.120325, 0.115498, 0.066522, 0.074094, 0.122809, 0.139284, 0.130572, 0.121588, 0.135131, 0.132381, 0.146393, 0.153542, 0.421089, 0.115788, 0.107068, 0.103009, 0.107906, 0.114202]"
COc1ccc2c(ccn2CC(=O)Nc2scnc2C)c1,"[-0.128743, -0.223815, 0.24587, -0.236796, -0.161379, 0.065084, 0.050814, -0.266159, -0.058013, -0.033369, -0.176502, 0.539946, -0.514272, -0.370662, 0.069569, 0.034548, -0.0125, -0.355863, 0.160189, -0.369847, -0.262461, 0.093722, 0.107491, 0.09276, 0.120378, 0.119937, 0.139505, 0.130919, 0.137312, 0.129043, 0.281053, 0.1363, 0.138638, 0.119235, 0.121091, 0.136976]"
Cn1c(NC2c3ccccc3CCC2(C)C)c(C#N)c(=O)n(C)c1=O,"[-0.209109, -0.136075, 0.360749, -0.382225, 0.071334, -0.012161, -0.13537, -0.096682, -0.098028, -0.154781, 0.07175, -0.165485, -0.16995, 0.186347, -0.394419, -0.38856, -0.33609, 0.312715, -0.464147, 0.504016, -0.525176, -0.183466, -0.20104, 0.57686, -0.547848, 0.121783, 0.136361, 0.124924, 0.281521, 0.060552, 0.087205, 0.108145, 0.101386, 0.106809, 0.093598, 0.082399, 0.08265, 0.080971, 0.108764, 0.119654, 0.106333, 0.112885, 0.112406, 0.122327, 0.125532, 0.123679, 0.116958]"
O=c1c2c3c(sc2nc2n1n1nnnc1c1ccccc21)CCCC3,"[-0.480567, 0.483794, -0.200428, 0.047289, -0.006866, 0.028419, 0.172038, -0.407507, 0.292626, -0.071652, 0.169391, -0.121184, -0.075522, -0.300102, 0.19079, 0.008711, -0.096161, -0.066714, -0.075244, -0.084712, -0.018313, -0.147809, -0.116892, -0.125579, -0.149685, 0.126906, 0.118977, 0.119761, 0.11693, 0.089951, 0.092897, 0.074861, 0.075872, 0.073682, 0.075583, 0.089788, 0.09667]"
Cc1c[nH]c(=O)nc1SCc1c(F)cccc1Cl,"[-0.351993, -0.028147, 0.074169, -0.353532, 0.676372, -0.623824, -0.495967, 0.226295, -0.047538, -0.163504, -0.071387, 0.269321, -0.143002, -0.238798, -0.038453, -0.184441, 0.129853, -0.105958, 0.119527, 0.120847, 0.122565, 0.122366, 0.338289, 0.120704, 0.128045, 0.145869, 0.119621, 0.132701]"
O=C(O)c1cncc(Br)c1OC1CC1,"[-0.544905, 0.659847, -0.557276, -0.219114, 0.113468, -0.336202, 0.071944, -0.046574, -0.080834, 0.263611, -0.208197, 0.161091, -0.26514, -0.265762, 0.434237, 0.103119, 0.108274, 0.094729, 0.131926, 0.122313, 0.129292, 0.130152]"
O=P(O)(O)C(O)(CC1=NC=NC1)P(=O)(O)O,"[-0.789066, 1.287149, -0.672463, -0.662257, -0.130358, -0.476305, -0.272672, 0.327932, -0.438599, 0.244401, -0.41199, -0.116472, 1.326221, -0.806206, -0.673768, -0.660891, 0.469177, 0.458648, 0.365606, 0.136261, 0.150963, 0.112879, 0.149606, 0.149576, 0.465521, 0.467106]"
CC(C)(CCCNc1nn2c(=O)ccnc2s1)C1OCCO1,"[-0.380026, 0.131895, -0.377569, -0.175625, -0.141078, 0.020676, -0.365251, 0.288384, -0.330757, 0.008078, 0.505522, -0.530951, -0.339783, 0.148584, -0.429758, 0.270205, 0.009924, 0.302999, -0.322865, 0.042003, 0.041274, -0.32459, 0.112175, 0.108061, 0.106488, 0.112982, 0.107288, 0.110418, 0.075074, 0.076876, 0.083506, 0.082979, 0.067882, 0.074621, 0.305158, 0.154541, 0.101088, 0.019208, 0.06051, 0.064328, 0.066982, 0.05854]"
Cc1cn2cc(-c3cccc(Br)c3)n(C)c2n1,"[-0.377679, 0.237772, -0.262556, 0.022899, -0.182009, 0.046256, 0.072802, -0.138437, -0.063216, -0.144586, 0.123951, -0.135618, -0.185097, -0.063579, -0.196158, 0.331487, -0.571494, 0.122394, 0.122183, 0.120093, 0.136677, 0.149232, 0.111626, 0.11297, 0.125819, 0.126447, 0.109136, 0.11963, 0.129054]"
NNC(=S)[C@]1(c2cccnc2)CCCC[S@]1=O,"[-0.519744, -0.122421, 0.236324, -0.479577, -0.037309, 0.022698, -0.091894, -0.138289, 0.092677, -0.339926, 0.061402, -0.19189, -0.121761, -0.116094, -0.241178, 0.538333, -0.596429, 0.283168, 0.284094, 0.280942, 0.12441, 0.119863, 0.084666, 0.090404, 0.093187, 0.089478, 0.076823, 0.089621, 0.075955, 0.091127, 0.13403, 0.12731]"
CNC(C)(C(=O)O)c1ccc2cc(OC)ccc2c1,"[-0.181503, -0.409265, 0.127306, -0.391704, 0.623449, -0.545012, -0.520149, 0.035117, -0.132372, -0.143071, 0.093788, -0.310972, 0.262704, -0.213616, -0.129504, -0.206215, -0.120822, 0.048457, -0.173883, 0.067294, 0.106901, 0.094501, 0.248261, 0.127615, 0.119927, 0.120693, 0.416416, 0.103867, 0.108738, 0.121759, 0.096966, 0.109401, 0.096079, 0.131697, 0.112747, 0.104405]"
NCc1cc(Cl)cc2c(C(F)(F)F)c(C(=O)O)oc12,"[-0.676478, 0.045663, 0.025638, -0.180455, 0.154668, -0.12553, -0.188408, 0.033592, -0.233872, 0.805202, -0.255362, -0.255729, -0.237849, 0.095643, 0.608196, -0.521877, -0.518787, -0.142244, 0.148449, 0.279375, 0.29161, 0.056069, 0.078852, 0.133984, 0.139739, 0.439909]"
Cc1cc(=O)oc2cc(OCC(C)(C)C(=O)O)c(Cl)cc12,"[-0.377201, 0.226534, -0.36526, 0.60663, -0.547935, -0.254084, 0.283956, -0.340035, 0.240972, -0.199933, 0.01904, 0.073949, -0.372326, -0.372946, 0.642255, -0.554456, -0.537839, 0.029065, -0.10084, -0.150654, -0.101358, 0.133353, 0.136442, 0.136694, 0.154117, 0.160764, 0.076887, 0.076696, 0.123739, 0.117817, 0.124005, 0.119401, 0.118387, 0.123552, 0.422986, 0.127628]"
COC(=O)Nc1csc2c1NC(=O)CCCC2,"[-0.1268, -0.247542, 0.718748, -0.614976, -0.430719, 0.167282, -0.320375, 0.049894, -0.043317, 0.056756, -0.416818, 0.585729, -0.597851, -0.253506, -0.106532, -0.122957, -0.139245, 0.113289, 0.107447, 0.107831, 0.315133, 0.159011, 0.319007, 0.102079, 0.119249, 0.080079, 0.079774, 0.075, 0.072848, 0.095253, 0.096228]"
O=C1NC2(Cc3ccccc31)CN(Cc1ccccc1)CC2CO,"[-0.584341, 0.543624, -0.472987, 0.241768, -0.256937, 0.107542, -0.157212, -0.072985, -0.113118, -0.083349, -0.099626, -0.104238, -0.195142, -0.07947, 0.084856, -0.139777, -0.097936, -0.111098, -0.095274, -0.152463, -0.05763, -0.124111, 0.105864, -0.538283, 0.30708, 0.104681, 0.111245, 0.114265, 0.106207, 0.109943, 0.113644, 0.072181, 0.087535, 0.079863, 0.05081, 0.104009, 0.103044, 0.101754, 0.102262, 0.105189, 0.07595, 0.058803, 0.075773, 0.037283, 0.060398, 0.370404]"
O=c1[nH]nc(NC2CCCCC2)n1C1CCCCC1,"[-0.60807, 0.590471, -0.296246, -0.422186, 0.405696, -0.455763, 0.174691, -0.182072, -0.12046, -0.129579, -0.11787, -0.191445, -0.279908, 0.16542, -0.188026, -0.121663, -0.126378, -0.119248, -0.189743, 0.327469, 0.286246, 0.060449, 0.078898, 0.078406, 0.067404, 0.071316, 0.067053, 0.065894, 0.071341, 0.068367, 0.078789, 0.077397, 0.05292, 0.097077, 0.079813, 0.070894, 0.063422, 0.064443, 0.073091, 0.066317, 0.070894, 0.091929, 0.08255]"
CC(C)(C)C(N)CN1CCN(c2ncccn2)CC1,"[-0.379971, 0.218823, -0.383949, -0.379442, 0.138806, -0.719827, -0.100813, -0.215238, -0.049941, -0.042003, -0.164261, 0.471031, -0.460265, 0.160391, -0.271484, 0.161227, -0.460589, -0.037712, -0.048867, 0.096441, 0.102763, 0.10524, 0.108913, 0.105084, 0.104223, 0.107728, 0.105512, 0.111908, 0.04494, 0.275322, 0.283737, 0.048142, 0.065299, 0.088002, 0.067402, 0.06817, 0.084405, 0.087142, 0.126878, 0.086971, 0.084449, 0.071431, 0.059197, 0.07478]"
CCC(C)NC(C#N)c1cc(Br)c(O)c(OC)c1,"[-0.324054, -0.12254, 0.202118, -0.386123, -0.44872, 0.097419, 0.278889, -0.446244, 0.064144, -0.213931, -0.002243, -0.098504, 0.153758, -0.45488, 0.173537, -0.187503, -0.118048, -0.233729, 0.102704, 0.098846, 0.099965, 0.07637, 0.073509, 0.019908, 0.116812, 0.107551, 0.112612, 0.249445, 0.085874, 0.126324, 0.382199, 0.09201, 0.098664, 0.095708, 0.128156]"
Cc1cc2c(c(C)c1Cl)C(O)C(N(C)CCO)CO2,"[-0.365429, 0.124873, -0.284996, 0.224215, -0.164303, 0.099523, -0.364125, -0.008959, -0.127552, 0.191207, -0.542683, -0.003067, -0.170053, -0.230425, -0.062807, 0.09432, -0.566086, 0.016111, -0.240226, 0.122973, 0.117537, 0.117919, 0.135742, 0.128335, 0.122367, 0.107223, 0.052681, 0.345566, 0.072823, 0.101822, 0.09418, 0.088289, 0.062931, 0.082637, 0.041503, 0.048309, 0.381989, 0.075324, 0.080315]"
OCC(O)C(O)Oc1ccccc1OCc1ccccc1,"[-0.538978, 0.047548, 0.102648, -0.547586, 0.349996, -0.573667, -0.289896, 0.158581, -0.209935, -0.099816, -0.111284, -0.193911, 0.150825, -0.242014, 0.014995, 0.062983, -0.163339, -0.08619, -0.106103, -0.08129, -0.136539, 0.364779, 0.070067, 0.053796, 0.07883, 0.377026, 0.041923, 0.350628, 0.128146, 0.106044, 0.104819, 0.127818, 0.066814, 0.086257, 0.102803, 0.107618, 0.106385, 0.107575, 0.111648]"
CC(=O)NC(NC(C)=O)c1coc2ccc(Cl)cc2c1=O,"[-0.47361, 0.641696, -0.597338, -0.521429, 0.302132, -0.497921, 0.65264, -0.482719, -0.584473, -0.216506, 0.118402, -0.14175, 0.233388, -0.168668, -0.109443, 0.143345, -0.119862, -0.136356, -0.111831, 0.400902, -0.478571, 0.1547, 0.155995, 0.143009, 0.318129, 0.050619, 0.314132, 0.157751, 0.152151, 0.15799, 0.124969, 0.145683, 0.133986, 0.138858]"
NC1C2CNC(c3ccc(Br)cc3)C12,"[-0.697321, 0.135601, -0.122236, 0.010784, -0.463018, 0.113636, 0.048868, -0.130122, -0.137725, 0.109845, -0.149339, -0.141107, -0.115588, -0.154881, 0.288737, 0.287189, 0.048297, 0.100963, 0.056721, 0.048097, 0.244864, 0.035458, 0.114944, 0.122955, 0.123341, 0.116114, 0.104922]"
NCC(O)c1c(Br)ccc(F)c1F,"[-0.673695, -0.015785, 0.216406, -0.547642, -0.111204, 0.071514, -0.104246, -0.124898, -0.185932, 0.180107, -0.130908, 0.147423, -0.123363, 0.28462, 0.273206, 0.051432, 0.074532, 0.061519, 0.373507, 0.128433, 0.154975]"
O=S(=O)(c1ccccc1)n1c(C2CC2)nc2ccccc12,"[-0.522996, 1.136865, -0.533772, -0.118709, -0.072849, -0.083603, -0.064402, -0.081741, -0.072043, -0.299445, 0.352386, -0.106969, -0.213298, -0.206183, -0.457631, 0.150447, -0.158446, -0.115025, -0.101079, -0.183538, 0.116235, 0.122807, 0.118277, 0.114944, 0.11955, 0.116107, 0.115708, 0.116272, 0.115513, 0.119387, 0.11586, 0.123425, 0.105989, 0.106591, 0.125365]"
S(C(C)(C)C)C[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O,"[-0.195027, 0.279594, -0.389132, -0.3924, -0.384003, -0.209033, 0.164272, -0.327274, 0.227155, -0.152624, 0.284013, -0.473705, 0.275282, -0.509968, 0.441149, -0.635217, -0.057736, -0.386371, 0.131911, 0.107692, -0.533319, 0.113641, -0.548817, 0.118059, 0.114651, 0.117077, 0.113135, 0.120611, 0.102372, 0.120467, 0.117692, 0.115625, 0.089791, 0.112667, 0.07644, 0.076771, 0.078892, 0.349135, 0.346625, 0.109295, 0.076287, 0.378226, 0.042797, 0.393299]"
Cc1c(C(=O)O)c2cc(NS(C)(=O)=O)ccc2n1S(C)(=O)=O,"[-0.416256, 0.257556, -0.291644, 0.678346, -0.524047, -0.563102, 0.050177, -0.250628, 0.260005, -0.560136, 1.27437, -0.534467, -0.596098, -0.576706, -0.209211, -0.159744, 0.109137, -0.275635, 1.24002, -0.537696, -0.553231, -0.545741, 0.1481, 0.13765, 0.144969, 0.411628, 0.135649, 0.33873, 0.186447, 0.188862, 0.189832, 0.125402, 0.126806, 0.200682, 0.194731, 0.195242]"
CSc1nnc(-c2nn(C)c3c2CN(C(=O)CC(C)C)CC3)n1C,"[-0.339639, -0.048288, 0.16517, -0.305241, -0.272172, 0.197243, 0.048597, -0.354995, 0.175654, -0.24414, 0.063292, -0.102278, -0.028723, -0.210844, 0.52488, -0.535075, -0.3048, 0.151371, -0.37055, -0.369778, -0.019666, -0.197191, -0.000192, -0.21164, 0.15511, 0.143523, 0.139079, 0.117469, 0.137247, 0.119122, 0.07825, 0.097041, 0.108054, 0.109109, 0.046617, 0.102734, 0.099639, 0.104408, 0.100828, 0.104406, 0.107183, 0.08524, 0.081286, 0.106599, 0.096299, 0.121608, 0.110108, 0.118045]"
N#CCn1nnc(C(=O)O)c1C(Cl)(Cl)Cl,"[-0.437884, 0.315653, -0.097424, 0.140739, -0.109905, -0.211189, -0.009154, 0.662283, -0.536262, -0.531778, -0.032403, 0.269289, -0.084024, -0.053974, -0.07308, 0.183162, 0.157799, 0.448151]"
S1(=O)(=O)N=C(NC(C)C)Sc2c1c[n+]([O-])cc2,"[1.186295, -0.543798, -0.558856, -0.586634, 0.408013, -0.383216, 0.253123, -0.399007, -0.392947, -0.049579, 0.058449, -0.152625, -0.048939, 0.378386, -0.512626, -0.047721, -0.132435, 0.310483, 0.047549, 0.121779, 0.124439, 0.109, 0.11822, 0.127097, 0.120234, 0.150476, 0.147889, 0.146952]"
C[C@H](CS)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,"[-0.34468, -0.054569, -0.113261, -0.288169, 0.495239, -0.577566, -0.185346, -0.079472, 0.134502, -0.224827, 0.001481, 0.642024, -0.554547, -0.549516, -0.160687, -0.12428, -0.123302, -0.146629, 0.113452, 0.12407, 0.119285, 0.085802, 0.104653, 0.124075, 0.15497, 0.089742, 0.087939, 0.113749, 0.11913, 0.111882, 0.437895, 0.103574, 0.128432, 0.130733, 0.104222]"
CN(C)C1(C#N)CCN(C(=O)OC(C)(C)C)CC1,"[-0.235355, -0.17705, -0.225992, 0.187633, 0.257795, -0.443523, -0.227111, -0.01264, -0.243458, 0.673398, -0.595311, -0.359206, 0.455093, -0.421432, -0.438458, -0.437801, -0.011949, -0.215886, 0.109467, 0.107241, 0.084092, 0.101324, 0.113974, 0.081551, 0.105851, 0.105241, 0.068663, 0.09507, 0.121295, 0.120973, 0.11998, 0.124729, 0.121991, 0.128184, 0.128413, 0.124767, 0.12136, 0.070487, 0.097327, 0.111599, 0.107675]"
Cc1nc(I)sc1C(=O)O,"[-0.393511, 0.333803, -0.365921, 0.109609, 0.020747, 0.130671, -0.257778, 0.670507, -0.547734, -0.548824, 0.141432, 0.14124, 0.138042, 0.427718]"
COC(=O)CCN1C(C(C)O)=NC2CCCN=C12,"[-0.12804, -0.266913, 0.635027, -0.533403, -0.31932, 0.0026, -0.169025, 0.273802, 0.228066, -0.408137, -0.550718, -0.505827, 0.09052, -0.155223, -0.155379, 0.037897, -0.459174, 0.290385, 0.11083, 0.101425, 0.102857, 0.132281, 0.135257, 0.082205, 0.078647, 0.066941, 0.126844, 0.124928, 0.123945, 0.371242, 0.08461, 0.085377, 0.087455, 0.081665, 0.070544, 0.065025, 0.060783]"
O=c1[nH]c(N2CCCCC2)nc2c1CCN(CC1CCC=CO1)C2,"[-0.577897, 0.54134, -0.452915, 0.481754, -0.208735, -0.021468, -0.147981, -0.116372, -0.153682, -0.014222, -0.511518, 0.245897, -0.18623, -0.149298, -0.034731, -0.176775, -0.111118, 0.187887, -0.196651, -0.088423, -0.270995, 0.059152, -0.249609, -0.092878, 0.324713, 0.079529, 0.05937, 0.074225, 0.08554, 0.073431, 0.070319, 0.069335, 0.074617, 0.077777, 0.069325, 0.091088, 0.086235, 0.050847, 0.077228, 0.079257, 0.068334, 0.047753, 0.085336, 0.087238, 0.082515, 0.068203, 0.110708, 0.08514, 0.09201, 0.075398]"
CCc1cc(NC(=O)N2CCOCC2CC(C)O)ccc1C,"[-0.32087, -0.115154, 0.069846, -0.277494, 0.250086, -0.458159, 0.62645, -0.556261, -0.29119, -0.063385, 0.045201, -0.299297, 0.011229, 0.098771, -0.268495, 0.311297, -0.423649, -0.584537, -0.212422, -0.144936, 0.07337, -0.363902, 0.100408, 0.101897, 0.099744, 0.077075, 0.077636, 0.118675, 0.312404, 0.094786, 0.074979, 0.060192, 0.069187, 0.08585, 0.052517, 0.057056, 0.097795, 0.086596, 0.042395, 0.11661, 0.111579, 0.116066, 0.37169, 0.125207, 0.105669, 0.110611, 0.110408, 0.116468]"
Clc1cc2c(c3c1C1(CCCC1)CNC3)OCCO2,"[-0.098611, 0.093249, -0.275143, 0.151655, 0.074814, -0.031766, -0.059051, 0.118364, -0.179839, -0.118988, -0.116434, -0.183053, -0.03253, -0.427632, 0.003286, -0.232916, 0.013289, 0.013501, -0.234297, 0.147526, 0.067898, 0.069557, 0.061725, 0.068451, 0.055601, 0.061569, 0.071601, 0.069231, 0.040172, 0.077099, 0.257021, 0.050194, 0.077375, 0.078658, 0.095825, 0.077543, 0.095056]"
COc1ccc2c(c1)C13CCCCC1C(C2O)N(C)CC3,"[-0.126347, -0.220213, 0.264627, -0.231494, -0.097179, -0.035209, 0.053112, -0.295064, 0.092924, -0.164899, -0.124219, -0.117496, -0.14497, -0.061145, 0.018558, 0.182792, -0.562982, -0.214491, -0.229158, -0.020965, -0.211702, 0.094892, 0.094995, 0.106078, 0.12514, 0.106078, 0.110416, 0.072778, 0.071639, 0.068349, 0.062831, 0.060607, 0.063837, 0.067472, 0.072311, 0.059605, 0.055732, 0.026194, 0.365659, 0.099233, 0.07253, 0.098108, 0.055232, 0.072531, 0.079029, 0.084243]"
S1C2=N[C@H](c3cc(N=C(SC)NC)ccc3)CN2CC1,"[-0.071262, 0.282022, -0.492282, 0.130787, 0.073007, -0.252339, 0.257639, -0.482606, 0.34551, -0.098614, -0.334823, -0.348953, -0.171451, -0.19946, -0.07734, -0.169026, -0.072555, -0.191938, -0.007378, -0.148957, 0.065927, 0.113046, 0.154364, 0.125299, 0.142391, 0.287334, 0.09097, 0.113362, 0.087721, 0.11429, 0.099338, 0.103485, 0.078846, 0.077302, 0.066216, 0.084093, 0.10801, 0.118027]"
Cn1c(C2COC2)cc2cc(Br)ccc12,"[-0.219068, -0.018722, 0.123825, -0.083339, 0.046278, -0.328578, 0.041192, -0.331988, 0.043044, -0.187182, 0.096246, -0.166702, -0.156486, -0.175263, 0.093769, 0.108786, 0.12819, 0.109925, 0.084551, 0.068265, 0.068199, 0.069954, 0.069229, 0.144636, 0.130863, 0.120328, 0.120046]"
CC1CN(C2OC(CO)C(O)C(O)C2O)CCN1,"[-0.386976, 0.200132, -0.100359, -0.267648, 0.225426, -0.326877, 0.096797, 0.077644, -0.556606, 0.139497, -0.541723, 0.115866, -0.570536, 0.09854, -0.556738, -0.053777, -0.01384, -0.463419, 0.11134, 0.107929, 0.104306, 0.039451, 0.061244, 0.075331, 0.041374, 0.048, 0.074814, 0.05217, 0.357768, 0.052208, 0.382291, 0.062311, 0.385132, 0.057838, 0.381227, 0.071295, 0.059892, 0.058677, 0.067192, 0.232808]"
CC1(C)[C@H]2CC[C@]1(C(=O)Oc1cccnc1)c1nc(C#N)c(C#N)nc12,"[-0.383315, 0.194526, -0.397446, -0.102233, -0.148341, -0.169483, -0.111245, 0.59591, -0.479654, -0.284031, 0.211358, -0.148995, -0.118511, 0.077234, -0.309789, -0.003196, 0.183783, -0.283634, 0.138772, 0.252711, -0.364512, 0.138977, 0.253324, -0.363971, -0.300388, 0.20188, 0.125658, 0.12843, 0.11576, 0.126058, 0.125213, 0.11312, 0.113426, 0.094682, 0.101328, 0.102853, 0.105397, 0.144605, 0.124242, 0.089123, 0.110371]"
S(=O)(=O)(N)c1sc2c(c1)NC(=O)CS2(=O)=O,"[1.247507, -0.572688, -0.564177, -0.810712, -0.182371, 0.224054, -0.308523, 0.251112, -0.175759, -0.417785, 0.622507, -0.530573, -0.442337, 1.144411, -0.566059, -0.574816, 0.365343, 0.369047, 0.169546, 0.347617, 0.202206, 0.202451]"
COC(=O)CC(Cl)(Cl)C(Cl)(Cl)Cl,"[-0.126427, -0.25039, 0.638723, -0.522073, -0.370994, 0.212894, -0.097859, -0.104093, 0.229056, -0.092728, -0.077997, -0.077782, 0.108919, 0.10911, 0.114406, 0.149777, 0.15746]"
S=C(N1[C@H](C)CC[C@@H]1C)NN=C(c1ncccc1)C,"[-0.643495, 0.366133, -0.148637, 0.184932, -0.388629, -0.178263, -0.16971, 0.177537, -0.38962, -0.1948, -0.199295, 0.194401, 0.180313, -0.361892, 0.096028, -0.157327, -0.037514, -0.166292, -0.405795, 0.054932, 0.112327, 0.111254, 0.120106, 0.093375, 0.080942, 0.082332, 0.083488, 0.041114, 0.111948, 0.119678, 0.111436, 0.270245, 0.08452, 0.119877, 0.113767, 0.116587, 0.140714, 0.136866, 0.136416]"
Nc1nc2nc3c(c(-c4ccccc4Cl)c2c(=O)[nH]1)C(=O)CCC3,"[-0.687047, 0.631288, -0.58733, 0.421017, -0.446071, 0.309117, -0.216451, 0.145154, 0.011278, -0.083953, -0.099949, -0.085526, -0.159411, 0.120152, -0.130985, -0.255482, 0.571453, -0.521353, -0.47204, 0.464879, -0.474616, -0.25881, -0.103357, -0.209846, 0.362459, 0.365601, 0.109249, 0.103332, 0.107106, 0.123665, 0.344972, 0.115874, 0.114381, 0.081759, 0.076479, 0.107844, 0.10517]"
CC(c1ccccc1)n1nc(C(N)=O)c2c1CCNC2,"[-0.38726, 0.106425, 0.041003, -0.139694, -0.088475, -0.105791, -0.093414, -0.140312, 0.103792, -0.346038, -0.034325, 0.593519, -0.701964, -0.579921, -0.075301, 0.082761, -0.201698, 0.025878, -0.445218, 0.010255, 0.128413, 0.120632, 0.128612, 0.085445, 0.111981, 0.106748, 0.10623, 0.10508, 0.107432, 0.333547, 0.352752, 0.094397, 0.091639, 0.071788, 0.040464, 0.258277, 0.055874, 0.076467]"
CNC(C(=O)O)c1c(F)cccc1Br,"[-0.173709, -0.387112, -0.005807, 0.644817, -0.540046, -0.540132, -0.115477, 0.269016, -0.13089, -0.226069, -0.040797, -0.162938, 0.092508, -0.101844, 0.104033, 0.092762, 0.069816, 0.246524, 0.090901, 0.425205, 0.145873, 0.119154, 0.124213]"
CCC(NS(N)(=O)=O)C(C)(C)c1ccccc1,"[-0.320824, -0.127384, 0.132784, -0.573632, 1.36298, -0.822076, -0.625627, -0.597504, 0.130454, -0.386301, -0.390124, 0.058735, -0.142513, -0.095851, -0.11022, -0.09836, -0.137281, 0.100534, 0.0995, 0.091718, 0.069283, 0.077689, 0.061053, 0.314719, 0.366168, 0.365686, 0.107213, 0.114641, 0.123033, 0.115752, 0.109924, 0.111143, 0.102445, 0.100595, 0.101324, 0.103759, 0.106564]"
CCCNS(=O)(=O)c1ccccc1I,"[-0.324763, -0.097251, 0.040252, -0.547962, 1.168993, -0.592229, -0.56258, -0.134, -0.071858, -0.090255, -0.047412, -0.119747, 0.05959, -0.049951, 0.103545, 0.100732, 0.103624, 0.073654, 0.063909, 0.057639, 0.067955, 0.311414, 0.129866, 0.118969, 0.114368, 0.123497]"
s1c(S)nnc1NC(=O)NN=C(CC(C)C)C,"[0.042998, 0.117606, -0.147557, -0.240548, -0.308042, 0.309409, -0.440095, 0.6614, -0.540769, -0.311741, -0.2545, 0.290571, -0.248094, 0.141744, -0.366481, -0.365773, -0.417961, 0.189605, 0.338015, 0.28685, 0.096799, 0.092787, 0.045421, 0.103676, 0.104403, 0.104659, 0.102043, 0.106753, 0.100627, 0.139177, 0.128245, 0.138773]"
CC12CN(CC[N+](C)(C)C)CC1(C)C1CCC2O1,"[-0.375685, 0.068397, -0.088479, -0.200109, -0.069655, -0.091547, 0.254692, -0.262644, -0.27043, -0.265544, -0.087637, 0.067121, -0.374064, 0.136822, -0.188344, -0.192421, 0.137953, -0.348685, 0.100496, 0.11182, 0.118292, 0.080894, 0.07505, 0.053546, 0.08234, 0.105239, 0.110792, 0.146442, 0.150811, 0.14803, 0.149569, 0.146123, 0.151474, 0.14865, 0.149124, 0.144814, 0.073177, 0.086989, 0.118673, 0.110176, 0.103541, 0.068889, 0.083438, 0.089525, 0.09077, 0.083751, 0.067823]"
CCc1cc(-c2nc(CC3CCCO3)no2)n(C)n1,"[-0.318603, -0.124607, 0.193926, -0.285393, -0.003317, 0.353649, -0.481857, 0.361022, -0.281229, 0.219218, -0.192217, -0.157459, 0.072173, -0.32494, -0.291726, -0.090348, 0.2074, -0.254926, -0.360894, 0.103074, 0.103027, 0.104757, 0.087842, 0.090411, 0.157858, 0.124068, 0.124762, 0.042798, 0.085413, 0.088894, 0.082551, 0.077684, 0.041543, 0.060306, 0.123836, 0.135236, 0.126067]"
CN(Cc1ccccc1)C1C(CNS(C)(=O)=O)OC(CO)C1O,"[-0.225846, -0.178501, -0.079613, 0.08867, -0.153415, -0.094946, -0.113016, -0.097972, -0.136379, -0.016444, 0.131568, -0.036967, -0.554441, 1.286247, -0.530691, -0.601716, -0.616994, -0.323708, 0.095908, 0.050957, -0.548141, 0.14792, -0.543488, 0.085627, 0.103453, 0.100815, 0.08602, 0.059935, 0.103573, 0.102638, 0.102842, 0.103692, 0.099709, 0.057055, 0.053787, 0.078499, 0.066843, 0.305754, 0.181257, 0.183747, 0.185423, 0.059463, 0.055219, 0.071864, 0.382417, 0.05982, 0.361559]"
Cn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O,"[-0.228392, -0.012842, 0.059551, -0.123047, 0.42402, -0.471617, -0.170808, -0.136015, 0.081138, -0.134548, -0.081311, -0.196423, 0.342314, -0.477469, -0.025159, -0.106904, 0.298186, -0.434171, 0.460352, -0.509849, 0.134022, 0.134849, 0.131619, 0.120614, 0.115863, 0.12896, 0.142892, 0.391142, 0.143034]"
O=C(ON=C1C=C(C)C(=O)C=C1)c1cc(OC)c(OC)c(OC)c1,"[-0.483105, 0.561903, -0.160206, -0.151043, 0.20742, -0.190122, 0.066995, -0.365243, 0.409716, -0.454468, -0.174871, -0.107281, -0.046993, -0.221683, 0.164398, -0.229108, -0.130995, 0.046568, -0.186703, -0.144251, 0.176928, -0.186764, -0.129783, -0.21955, 0.132072, 0.125649, 0.127521, 0.127238, 0.139767, 0.130085, 0.143484, 0.093547, 0.107829, 0.096451, 0.102932, 0.096164, 0.104304, 0.094477, 0.099657, 0.097768, 0.129292]"
COC(C)(C)CC(C)NC(C)c1cc2c(s1)SCC(=O)N2,"[-0.121406, -0.300958, 0.380764, -0.417966, -0.433965, -0.280101, 0.216923, -0.404416, -0.464536, 0.183572, -0.390985, -0.004012, -0.259381, 0.176574, -0.165697, 0.044962, -0.013701, -0.28078, 0.591974, -0.567716, -0.405662, 0.097309, 0.075138, 0.078314, 0.114358, 0.108017, 0.112497, 0.110248, 0.122983, 0.120336, 0.098101, 0.085684, 0.044061, 0.101872, 0.106034, 0.107934, 0.241748, 0.065128, 0.115471, 0.115312, 0.111266, 0.142738, 0.142772, 0.163028, 0.336165]"
CC(=O)c1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2,"[-0.478695, 0.539858, -0.464786, -0.201432, 0.056494, -0.053491, -0.050621, -0.106449, -0.064714, -0.173601, 0.154351, -0.073614, -0.218751, 0.463198, -0.543072, 0.401393, -0.463758, -0.06647, -0.082064, -0.084886, -0.067049, -0.117981, 0.045257, 0.150765, 0.146809, 0.164863, 0.119639, 0.118257, 0.12232, 0.133344, 0.114423, 0.116816, 0.118509, 0.114851, 0.115071, 0.115212]"
O=C1c2nonc2C(=O)C(NC(=O)C)=C1N1CCOCC1,"[-0.38816, 0.367725, 0.030449, -0.141971, 0.079597, -0.134471, 0.029908, 0.386782, -0.362759, 0.103235, -0.388239, 0.646461, -0.509806, -0.491179, -0.040713, -0.189572, -0.074472, 0.053297, -0.303588, 0.036653, -0.068732, 0.298872, 0.158863, 0.161345, 0.158774, 0.08325, 0.074991, 0.074646, 0.048012, 0.057717, 0.075813, 0.071913, 0.095358]"
CC(C)(C)OC(=O)N1CC(c2ccccc2)C2(CCNC2)C1,"[-0.436544, 0.455151, -0.422137, -0.431961, -0.360387, 0.667651, -0.596398, -0.232741, -0.044872, -0.07866, 0.093732, -0.152226, -0.093268, -0.110058, -0.092177, -0.144152, 0.091988, -0.203593, 0.02848, -0.447459, -0.046974, -0.079523, 0.124777, 0.122924, 0.128363, 0.120094, 0.120694, 0.121786, 0.12349, 0.119029, 0.125691, 0.072711, 0.074276, 0.065107, 0.105261, 0.103949, 0.102773, 0.103576, 0.098763, 0.083129, 0.073871, 0.050495, 0.06415, 0.223289, 0.067394, 0.074129, 0.071257, 0.095151]"
[S+](O)(CC(=O)c1oc2c(cc(OC)cc2)c1)C,"[0.808183, -0.5329, -0.383006, 0.423173, -0.437817, 0.072458, -0.171236, 0.202598, 0.025193, -0.242041, 0.249978, -0.207888, -0.135528, -0.185051, -0.162881, -0.190666, -0.497843, 0.471977, 0.187427, 0.185437, 0.149214, 0.099898, 0.100351, 0.115751, 0.130534, 0.147495, 0.162316, 0.211444, 0.200382, 0.203049]"
CCN1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C,"[-0.359851, 0.029718, -0.264722, 0.054876, -0.365796, 0.417182, -0.576207, -0.002254, -0.132648, -0.070378, -0.165755, 0.163159, -0.146214, -0.185546, -0.343073, -0.003574, 0.257655, -0.403389, -0.415736, 0.105553, 0.107575, 0.099874, 0.057755, 0.057503, 0.040266, 0.112113, 0.11042, 0.119001, 0.392579, 0.111254, 0.108215, 0.125706, 0.124797, 0.084922, 0.061299, 0.117745, 0.113885, 0.115376, 0.114826, 0.112204, 0.119684]"
CCC1CN(C(=O)NCCS(=O)(=O)N(CC)CC)CC(C)O1,"[-0.326339, -0.138137, 0.191682, -0.089413, -0.26534, 0.621627, -0.584193, -0.469898, 0.067994, -0.343142, 1.160723, -0.576965, -0.585017, -0.332773, 0.041487, -0.367086, 0.034547, -0.357943, -0.093825, 0.228983, -0.395452, -0.347984, 0.10021, 0.102994, 0.100242, 0.08364, 0.080106, 0.03145, 0.075845, 0.089095, 0.309899, 0.084743, 0.081375, 0.138351, 0.152089, 0.075117, 0.069671, 0.112731, 0.113636, 0.107476, 0.080345, 0.064331, 0.105387, 0.111666, 0.105765, 0.074177, 0.090385, 0.032362, 0.11599, 0.114928, 0.122458]"
Cn1c(Sc2nnnn2-c2ccccc2)nnc1C(F)(F)F,"[-0.238025, 0.061311, 0.166052, 0.017409, 0.174628, -0.275068, -0.06714, -0.125245, 0.079956, 0.132158, -0.157281, -0.063431, -0.087896, -0.074894, -0.149934, -0.239913, -0.210006, 0.020007, 0.741142, -0.234617, -0.240815, -0.2206, 0.132655, 0.133923, 0.136597, 0.115118, 0.11456, 0.112858, 0.117036, 0.129454]"
CC1=NC(C)(COC(=O)C2(C)NC(C)(CO)CO2)COC1=O,"[-0.400391, 0.216618, -0.357544, 0.222153, -0.40474, -0.004805, -0.254388, 0.505456, -0.500972, 0.337767, -0.43425, -0.531774, 0.242306, -0.415756, 0.034041, -0.535957, -0.006688, -0.325514, -0.02549, -0.262003, 0.518984, -0.494723, 0.142863, 0.142149, 0.137517, 0.125229, 0.134505, 0.131005, 0.088165, 0.09026, 0.14054, 0.135213, 0.135244, 0.274854, 0.108336, 0.127029, 0.117106, 0.057, 0.075465, 0.374942, 0.084873, 0.067275, 0.101367, 0.086732]"
Cc1c(C(=O)O)sc2ncn(Nc3c(F)cccc3F)c(=O)c12,"[-0.372487, 0.180267, -0.249673, 0.673259, -0.506771, -0.54015, 0.093277, 0.173785, -0.392738, 0.192878, -0.028051, -0.252599, -0.046158, 0.235812, -0.128906, -0.238106, -0.048577, -0.241409, 0.228364, -0.140285, 0.476841, -0.495826, -0.199844, 0.136545, 0.138248, 0.126639, 0.417762, 0.11626, 0.280209, 0.148025, 0.115562, 0.147847]"
O(c1ccc(C2=NCCCN=C2c2ccccc2)cc1)C,"[-0.21269, 0.270796, -0.243789, -0.070966, -0.019353, 0.162715, -0.355069, 0.018397, -0.158581, 0.014068, -0.34308, 0.157246, 0.020925, -0.119396, -0.093891, -0.091374, -0.098414, -0.113988, -0.094479, -0.211407, -0.132121, 0.12316, 0.10238, 0.064056, 0.062241, 0.082182, 0.081924, 0.065997, 0.064699, 0.105783, 0.105816, 0.103931, 0.106483, 0.104558, 0.106658, 0.129943, 0.097685, 0.096852, 0.110107]"
CC(C)Oc1ncccc1NC(=O)N1CCCC(C)C1CO,"[-0.404453, 0.300339, -0.403268, -0.28371, 0.322155, -0.416796, 0.072875, -0.178861, -0.143367, 0.114293, -0.427918, 0.619688, -0.558283, -0.266692, -0.009761, -0.140818, -0.154411, 0.031797, -0.360495, 0.059466, 0.075731, -0.583436, 0.115654, 0.123333, 0.119421, 0.039315, 0.117472, 0.120298, 0.117577, 0.081946, 0.119846, 0.135343, 0.286916, 0.059893, 0.078431, 0.072985, 0.086588, 0.074448, 0.076235, 0.059315, 0.103777, 0.107987, 0.109775, 0.065616, 0.045818, 0.063191, 0.354746]"
N=C(NC1CCCCC1)c1ccc2[nH]c(/C=C/c3ccco3)nc2c1,"[-0.787803, 0.448388, -0.453515, 0.16019, -0.187684, -0.119806, -0.1268, -0.116879, -0.187558, -0.004809, -0.121305, -0.190202, 0.150835, -0.352209, 0.356373, -0.187872, -0.150551, 0.206, -0.230814, -0.201218, 0.040638, -0.148697, -0.484878, 0.14636, -0.17446, 0.297572, 0.297277, 0.049236, 0.078325, 0.0782, 0.069635, 0.067087, 0.06588, 0.06434, 0.065127, 0.066655, 0.078773, 0.074309, 0.110699, 0.123014, 0.321947, 0.137909, 0.124274, 0.154354, 0.145191, 0.119509, 0.128964]"
CCOC(=O)C(C)(C)N(C)CC1=NS(=O)(=O)c2ccccc2N1,"[-0.371918, 0.121848, -0.273749, 0.534846, -0.518076, 0.165695, -0.398746, -0.404143, -0.16122, -0.231657, -0.140747, 0.450366, -0.583804, 1.182185, -0.588255, -0.590112, -0.201359, -0.062009, -0.110978, -0.056099, -0.188956, 0.249699, -0.375369, 0.12193, 0.119056, 0.115013, 0.069782, 0.065875, 0.122099, 0.118175, 0.130396, 0.132171, 0.119111, 0.124171, 0.10852, 0.088463, 0.109597, 0.115322, 0.122079, 0.126447, 0.116918, 0.114631, 0.127677, 0.285125]"
O=C1C(OC)=CC(=O)[C@@H]2[C@@H]3[C@@H](c4c(cccc4)C3)[C@H]12,"[-0.43194, 0.39349, 0.190547, -0.160013, -0.135865, -0.357115, 0.475195, -0.49371, -0.141621, 0.004773, -0.045547, 0.027473, 0.063411, -0.156219, -0.108983, -0.110709, -0.144964, -0.197311, -0.136805, 0.119079, 0.106767, 0.108887, 0.14793, 0.107635, 0.07118, 0.082163, 0.109853, 0.102535, 0.102649, 0.10894, 0.091901, 0.092127, 0.114271]"
Cc1nc(C#N)c(Br)c(C(F)(F)F)n1,"[-0.446236, 0.498353, -0.370728, 0.222926, 0.246492, -0.352521, -0.017413, 0.00553, 0.063468, 0.733405, -0.238922, -0.23885, -0.223752, -0.345243, 0.159621, 0.151336, 0.152534]"
Nc1nc(N)c2c(n1)CN(c1cccc(Cl)c1)C2,"[-0.683239, 0.614389, -0.606024, 0.46438, -0.65268, -0.231367, 0.27183, -0.560351, -0.0953, -0.132518, 0.207021, -0.232655, -0.049809, -0.225978, 0.184046, -0.151438, -0.289868, -0.024797, 0.348325, 0.347908, 0.343942, 0.341561, 0.094883, 0.099824, 0.109007, 0.109686, 0.126649, 0.128312, 0.069381, 0.074877]"
CCOC(=O)C(C#N)=c1[nH]c(=C(C#N)C(=O)OCC)c2ccccc12,"[-0.365245, 0.125743, -0.278082, 0.587299, -0.520299, -0.224653, 0.296401, -0.43683, 0.241268, -0.321543, 0.241777, -0.224671, 0.297323, -0.437107, 0.587096, -0.519258, -0.277322, 0.126501, -0.362841, -0.005867, -0.093738, -0.066521, -0.074369, -0.09332, -0.004873, 0.119806, 0.118016, 0.118114, 0.071295, 0.068725, 0.321942, 0.068035, 0.070579, 0.117968, 0.11932, 0.116984, 0.130395, 0.113077, 0.117813, 0.131062]"
s1c(C2C(C#N)=C(SCC)NC(=O)C2)ccc1C,"[-0.005237, -0.012591, 0.032778, -0.134925, 0.265707, -0.452898, 0.188785, -0.10519, -0.068362, -0.326288, -0.396097, 0.613404, -0.536278, -0.303014, -0.172697, -0.201481, 0.100511, -0.360179, 0.096763, 0.097154, 0.10184, 0.111187, 0.116165, 0.112003, 0.324693, 0.14184, 0.130646, 0.130208, 0.130195, 0.12496, 0.132805, 0.123594]"
COc1cn2c(cc1=O)COC(=O)c1ccccc1-2,"[-0.137071, -0.162092, 0.084958, -0.143455, -0.040535, 0.165883, -0.337708, 0.376445, -0.520527, -0.005009, -0.269314, 0.586008, -0.509896, -0.139292, -0.071113, -0.099872, -0.05015, -0.168702, 0.157977, 0.116337, 0.100494, 0.098625, 0.118755, 0.151592, 0.089929, 0.116897, 0.125743, 0.119642, 0.11703, 0.12842]"
C=C(C)CNc1ccc(C(=O)NCC[C@H]2CCCCN2C)cn1,"[-0.41477, 0.178534, -0.380751, -0.023359, -0.395324, 0.385162, -0.261721, -0.039238, -0.146486, 0.519191, -0.588825, -0.411703, 0.03971, -0.217451, 0.123894, -0.193784, -0.114511, -0.148158, -0.031312, -0.182715, -0.23104, 0.112019, -0.403341, 0.135439, 0.136937, 0.119074, 0.117917, 0.113877, 0.084656, 0.07341, 0.292471, 0.130321, 0.101227, 0.242656, 0.081554, 0.05592, 0.089518, 0.093365, 0.04457, 0.07831, 0.075455, 0.062498, 0.069373, 0.067342, 0.076436, 0.048298, 0.069151, 0.097282, 0.096289, 0.082596, 0.090041]"
Cc1sc2ccc(Cl)cc2c1S(=O)(=O)NC(C)C(N)=O,"[-0.382602, 0.155044, 0.046832, -0.001233, -0.104795, -0.157697, 0.160986, -0.133397, -0.207147, 0.087029, -0.264003, 1.199472, -0.560643, -0.574511, -0.573432, 0.110989, -0.376709, 0.580628, -0.708685, -0.574816, 0.147985, 0.141992, 0.139017, 0.128461, 0.131349, 0.141693, 0.317291, 0.071114, 0.121444, 0.132505, 0.121852, 0.356, 0.327985]"
CCC(C)(CO)CN1CCN(S(C)(=O)=O)CC1,"[-0.32307, -0.118535, 0.128683, -0.377001, 0.074796, -0.531093, -0.094401, -0.193169, -0.058773, -0.038702, -0.317079, 1.185693, -0.532837, -0.58758, -0.585288, -0.022748, -0.048895, 0.099103, 0.098497, 0.090314, 0.064242, 0.062108, 0.104489, 0.104361, 0.110843, 0.038082, 0.037906, 0.370508, 0.058056, 0.065002, 0.052741, 0.083672, 0.077532, 0.09741, 0.187091, 0.177572, 0.175131, 0.061379, 0.083043, 0.080917, 0.06]"
NC(=O)c1cnc(-c2ccccc2)nc1CCNC(=O)C1CCCC1,"[-0.70895, 0.612569, -0.568178, -0.208813, 0.131954, -0.394345, 0.377711, -0.009732, -0.100239, -0.098747, -0.083051, -0.099803, -0.102297, -0.409371, 0.323489, -0.237944, 0.044918, -0.434386, 0.535532, -0.565498, -0.091628, -0.141886, -0.113432, -0.113793, -0.142467, 0.343642, 0.353001, 0.093497, 0.10616, 0.107491, 0.105735, 0.108742, 0.101283, 0.122301, 0.109672, 0.079859, 0.062284, 0.291186, 0.073892, 0.069586, 0.077225, 0.0607, 0.064055, 0.058203, 0.062966, 0.075869, 0.071037]"
N#Cc1c(C(F)(F)F)cc(C2CC2)nc1N1CCOCC1,"[-0.426201, 0.271001, -0.105895, -0.071312, 0.758381, -0.240732, -0.240076, -0.237738, -0.22096, 0.302168, -0.079797, -0.221847, -0.219323, -0.412811, 0.325988, -0.168003, -0.067981, 0.037288, -0.293967, 0.037404, -0.073974, 0.132086, 0.10699, 0.124476, 0.120164, 0.119622, 0.124237, 0.09282, 0.073706, 0.082359, 0.055976, 0.057428, 0.083266, 0.080254, 0.095002]"
Cc1cc(C)c2c(c1)OC(C)(C)CC2N1CCNCC1,"[-0.374919, 0.186586, -0.280843, 0.157231, -0.374358, -0.157112, 0.242188, -0.307694, -0.29314, 0.39235, -0.422827, -0.426504, -0.294251, 0.11507, -0.206285, -0.051828, -0.005189, -0.436201, -0.003551, -0.049573, 0.116775, 0.115698, 0.116912, 0.106904, 0.111354, 0.105264, 0.115859, 0.127401, 0.122233, 0.12051, 0.121527, 0.124316, 0.11729, 0.127614, 0.097575, 0.10223, 0.043627, 0.074068, 0.045895, 0.040849, 0.066445, 0.243877, 0.042953, 0.067448, 0.043589, 0.072635]"
COc1ccc(N2C(=O)c3ccccc3Oc3cccnc32)cc1,"[-0.132671, -0.216584, 0.262009, -0.236799, -0.122742, 0.155007, -0.219082, 0.509941, -0.51219, -0.148946, -0.068418, -0.116218, -0.055423, -0.201719, 0.23898, -0.247079, 0.126815, -0.132505, -0.153263, 0.089302, -0.353003, 0.232433, -0.126782, -0.210828, 0.095618, 0.108756, 0.096596, 0.121741, 0.125135, 0.119964, 0.113567, 0.112031, 0.138033, 0.142312, 0.123782, 0.091348, 0.120243, 0.130641]"
O=[N+]1C2=C(C(=O)c3c2cccc3)N(O)C(C)(C)C1(C)C,"[-0.317533, 0.290752, -0.03029, 0.018754, 0.406849, -0.386799, -0.081924, 0.06165, -0.113889, -0.017416, -0.083913, -0.042099, 0.207323, -0.317977, 0.214735, -0.421883, -0.409888, 0.181414, -0.408578, -0.422462, 0.129711, 0.127628, 0.128218, 0.13452, 0.400575, 0.146519, 0.159441, 0.136068, 0.152515, 0.140503, 0.148983, 0.148218, 0.143788, 0.139419, 0.151218, 0.155592, 0.130256]"
CC(C)C(C)(C#N)NC(=O)c1cnc(C2CCCO2)s1,"[-0.357415, 0.053111, -0.362623, 0.265974, -0.414641, 0.261191, -0.439832, -0.465106, 0.553581, -0.527293, -0.166759, 0.035527, -0.336663, 0.131252, 0.160459, -0.176059, -0.152872, 0.072087, -0.31237, 0.086328, 0.104437, 0.119152, 0.11557, 0.067137, 0.112859, 0.111751, 0.118868, 0.131891, 0.144475, 0.135045, 0.292719, 0.118495, 0.062359, 0.090691, 0.091521, 0.079551, 0.085067, 0.042837, 0.067698]"
O1[C@@H](n2c3ncnc(N)c3nc2)[C@@](O)(C#CC)[C@H](O)[C@H]1CO,"[-0.331735, 0.210996, -0.132953, 0.27901, -0.498441, 0.271829, -0.533682, 0.440113, -0.625003, -0.055115, -0.417631, 0.155891, 0.274499, -0.569409, -0.258893, 0.029264, -0.303439, 0.119513, -0.541818, 0.136736, 0.04524, -0.553271, 0.078961, 0.081373, 0.355454, 0.352533, 0.106647, 0.385322, 0.14457, 0.141346, 0.14386, 0.072974, 0.402723, 0.072044, 0.0732, 0.054832, 0.39246]"
Cc1c(-c2nn3c(-c4ccsc4)nnc3s2)cnn1C,"[-0.390522, 0.166839, -0.159636, 0.172155, -0.239514, 0.064481, 0.201258, 0.017267, -0.132122, -0.185658, 0.120029, -0.228784, -0.277089, -0.292693, 0.156297, 0.036978, -0.00885, -0.321424, 0.167195, -0.249355, 0.13909, 0.143515, 0.139923, 0.13248, 0.15818, 0.15125, 0.130623, 0.14256, 0.122902, 0.122624]"
O(c1ccc(C=NNC(=N)N2CCCC2)cc1)Cc1[n+](C)ccn1C,"[-0.26331, 0.227904, -0.196681, -0.099731, 0.058296, -0.019151, -0.13921, -0.299037, 0.519062, -0.758264, -0.264768, -0.012304, -0.135582, -0.141946, -0.00731, -0.111806, -0.202779, -0.030504, 0.172877, 0.074482, -0.232761, -0.080137, -0.087821, 0.082464, -0.238248, 0.13078, 0.114184, 0.09897, 0.278983, 0.311312, 0.074495, 0.057685, 0.076476, 0.07498, 0.077022, 0.073546, 0.079065, 0.059504, 0.120743, 0.138983, 0.10843, 0.127519, 0.116181, 0.140375, 0.151083, 0.169614, 0.173861, 0.139549, 0.152228, 0.140697]"
NS(=O)(=O)c1c(Cl)cc(F)cc1Br,"[-0.799009, 1.247139, -0.574679, -0.58081, -0.238507, 0.201225, -0.062052, -0.289696, 0.363621, -0.140271, -0.275948, 0.158592, -0.066281, 0.363044, 0.359506, 0.16925, 0.164876]"
O=C(O)c1csc(NS(=O)(=O)C=Cc2ccccc2)c1,"[-0.55966, 0.654651, -0.54864, -0.066685, -0.170688, 0.072048, 0.168874, -0.546092, 1.222511, -0.578644, -0.583727, -0.337395, 0.008575, 0.085299, -0.128392, -0.090426, -0.0859, -0.088501, -0.133397, -0.220208, 0.421797, 0.166821, 0.34229, 0.174447, 0.12001, 0.104336, 0.11042, 0.106446, 0.109066, 0.118374, 0.152391]"
O=C(CNC(=O)c1cccs1)NN=Cc1ccc(C(=O)O)cc1,"[-0.499279, 0.525968, -0.107274, -0.38886, 0.536314, -0.567509, -0.128204, -0.130265, -0.114678, -0.179912, 0.117256, -0.274004, -0.168555, 0.022604, 0.07868, -0.13538, -0.077985, -0.073378, 0.643636, -0.566669, -0.543689, -0.079338, -0.124549, 0.113649, 0.112632, 0.289337, 0.133672, 0.129259, 0.156378, 0.315014, 0.100547, 0.117305, 0.119236, 0.423318, 0.116624, 0.108101]"
CC(C)(C)OC(=O)NCc1c(F)ccc(N)c1F,"[-0.435144, 0.454972, -0.421678, -0.436868, -0.383055, 0.727444, -0.600566, -0.482298, 0.040442, -0.164757, 0.231194, -0.161942, -0.233978, -0.178186, 0.163516, -0.648311, 0.145798, -0.110686, 0.122387, 0.121928, 0.1275, 0.120306, 0.119869, 0.120343, 0.122295, 0.128009, 0.120474, 0.306589, 0.099737, 0.08143, 0.139862, 0.125445, 0.322923, 0.315006]"
[O-][N+](=O)c1n2c(nc1C)c1c([nH]c(C(=O)OCC)c1)cc2,"[-0.427431, 0.571492, -0.412391, -0.055319, -0.007413, 0.289082, -0.46662, 0.270452, -0.394076, -0.092206, 0.213559, -0.280257, 0.031265, 0.536342, -0.518558, -0.292874, 0.124703, -0.368088, -0.181351, -0.240687, 0.021716, 0.141493, 0.140575, 0.142355, 0.326062, 0.069048, 0.069905, 0.120665, 0.115476, 0.115563, 0.157461, 0.151505, 0.128553]"
Cc1c(C(C)N)nnn1-c1cc(F)cc(F)c1F,"[-0.380739, 0.119616, -0.006375, 0.231077, -0.386991, -0.70569, -0.252816, -0.146404, 0.052466, 0.091179, -0.299913, 0.331535, -0.149214, -0.327946, 0.229054, -0.120351, 0.092535, -0.106146, 0.141964, 0.135737, 0.134931, 0.048737, 0.120391, 0.113562, 0.115085, 0.287899, 0.286114, 0.169217, 0.181486]"
O=C(OC)CC1(O)c2c(cccc2)C(=O)C(OC)=C1,"[-0.526145, 0.641494, -0.263905, -0.12713, -0.355166, 0.347573, -0.560257, -0.005307, -0.069376, -0.084373, -0.104041, -0.072095, -0.125567, 0.360749, -0.436368, 0.136496, -0.185036, -0.13092, -0.308946, 0.10177, 0.110917, 0.103259, 0.128739, 0.145702, 0.393732, 0.108706, 0.111357, 0.110121, 0.115292, 0.099615, 0.097031, 0.094366, 0.147714]"
COC(=O)C(CC(N)=O)n1ccnc1-c1ccc(CO)o1,"[-0.129129, -0.230766, 0.561278, -0.502625, -0.00676, -0.319528, 0.654343, -0.714231, -0.574158, -0.028023, -0.122418, -0.034093, -0.417443, 0.196747, 0.131649, -0.204197, -0.238421, 0.170033, 0.040093, -0.539873, -0.174138, 0.108898, 0.110334, 0.116044, 0.090899, 0.122026, 0.141783, 0.353714, 0.350377, 0.133028, 0.122214, 0.143193, 0.152763, 0.096364, 0.066422, 0.373602]"
Brc1ccc(C2=C/C(=C/C)OC2=O)cc1,"[-0.134926, 0.117193, -0.137243, -0.107934, 0.082639, -0.08873, -0.17553, 0.183238, -0.100999, -0.31698, -0.279011, 0.560048, -0.49257, -0.111841, -0.132733, 0.125821, 0.114406, 0.153724, 0.118839, 0.123835, 0.124, 0.12298, 0.12438, 0.127393]"
N#Cc1cccc(S(=O)(=O)c2cnc3ccc(F)cc3c2Cl)c1,"[-0.426756, 0.277267, 0.056255, -0.069794, -0.070368, -0.059279, -0.10565, 1.054799, -0.558123, -0.558139, -0.215043, 0.118338, -0.34807, 0.205966, -0.113817, -0.179826, 0.318385, -0.152448, -0.262364, 0.009862, 0.142131, -0.032782, -0.092757, 0.129792, 0.125405, 0.131426, 0.114812, 0.131891, 0.147525, 0.140204, 0.141157]"
Cc1nonc1CSc1nnc(C2CC2)n1C1CC1,"[-0.377824, 0.19767, -0.250758, 0.070039, -0.221019, 0.128908, -0.174996, -0.054209, 0.18413, -0.315548, -0.313596, 0.253723, -0.084433, -0.208924, -0.217945, -0.106336, 0.096206, -0.241856, -0.248325, 0.147543, 0.140285, 0.146158, 0.134422, 0.141565, 0.104341, 0.119571, 0.121295, 0.113559, 0.11992, 0.083655, 0.129509, 0.127142, 0.126969, 0.129159]"
COC(=O)[C@@H]1CC(=O)N([C@@]23C[C@@H]4C[C@@](C)(C[C@@](C)(C4)C2)C3)C1,"[-0.125602, -0.249811, 0.588434, -0.53823, -0.105408, -0.279029, 0.523298, -0.556437, -0.219109, 0.247638, -0.242731, 0.051489, -0.218599, 0.200059, -0.386162, -0.236404, 0.198339, -0.385907, -0.212891, -0.259283, -0.255541, -0.036399, 0.103685, 0.110988, 0.102771, 0.098728, 0.122247, 0.129005, 0.091424, 0.083499, 0.048576, 0.07868, 0.076037, 0.104501, 0.105926, 0.10573, 0.079775, 0.079224, 0.106569, 0.104084, 0.103193, 0.081234, 0.075524, 0.097436, 0.084903, 0.085394, 0.089614, 0.070563, 0.078975]"
O=C(O)c1cccc(-c2ccc(C=Nn3cnnc3)o2)c1,"[-0.562812, 0.64702, -0.537308, -0.062052, -0.081809, -0.091954, -0.094492, 0.016492, 0.205357, -0.230564, -0.190554, 0.17058, 0.012816, -0.227041, 0.124075, 0.059588, -0.272433, -0.253341, 0.033953, -0.167657, -0.107275, 0.424582, 0.119818, 0.117299, 0.114189, 0.157623, 0.156162, 0.114064, 0.146321, 0.139454, 0.119898]"
CN(C)c1ccc(F)c(C(C)(O)C(F)(F)F)c1,"[-0.220255, -0.132759, -0.229868, 0.161266, -0.162651, -0.211952, 0.254793, -0.145917, -0.089764, 0.209705, -0.426873, -0.544911, 0.676268, -0.245618, -0.244521, -0.237111, -0.191375, 0.102463, 0.106324, 0.081587, 0.106107, 0.107632, 0.082903, 0.117008, 0.142197, 0.14423, 0.141864, 0.135972, 0.39437, 0.118885]"
Cc1nnsc1S(=O)c1ccccc1Cl,"[-0.396832, 0.228732, -0.146705, -0.155181, 0.207095, -0.227268, 0.596913, -0.565332, -0.118171, -0.078839, -0.093075, -0.050892, -0.149219, 0.123787, -0.091609, 0.130965, 0.140924, 0.148638, 0.129983, 0.11805, 0.113427, 0.134607]"
S(c1c(C(=O)N(C)C)cccc1)c1c(C=O)cc(F)cc1,"[-0.094622, 0.0469, -0.06526, 0.456682, -0.545302, -0.095967, -0.223669, -0.210598, -0.101984, -0.099201, -0.080665, -0.130543, 0.000622, 0.013492, 0.332903, -0.383939, -0.252021, 0.315689, -0.159724, -0.217145, -0.04915, 0.091727, 0.10159, 0.109805, 0.106613, 0.117665, 0.090529, 0.116281, 0.109243, 0.11083, 0.114991, 0.048194, 0.150397, 0.150828, 0.124807]"
Clc1c(CC#C)c(Cl)cc(NC=NOCC#N)c1,"[-0.098472, 0.137584, -0.040653, -0.12775, 0.041994, -0.404165, 0.14067, -0.095632, -0.287375, 0.273085, -0.329554, 0.198831, -0.292534, -0.155487, 0.01185, 0.305591, -0.426386, -0.28039, 0.116762, 0.116778, 0.250568, 0.136726, 0.313463, 0.115876, 0.116515, 0.117417, 0.144686]"
CC1CCC(C)N(C(=O)Nc2nnc3ccccn23)C1,"[-0.365666, 0.057162, -0.153479, -0.178377, 0.182522, -0.39251, -0.247598, 0.617321, -0.592393, -0.49825, 0.371677, -0.328148, -0.329069, 0.258743, -0.181054, -0.06544, -0.165677, 0.037703, -0.059451, -0.043438, 0.105362, 0.105401, 0.111817, 0.054616, 0.077411, 0.073137, 0.089417, 0.078193, 0.056222, 0.116831, 0.119082, 0.106937, 0.320877, 0.143915, 0.117192, 0.12939, 0.116322, 0.06972, 0.083576]"
CCCn1ccc(N)c1C(=O)NCCN1CCOCC1,"[-0.319968, -0.101402, -0.023571, 0.026096, -0.063149, -0.348245, 0.218475, -0.659271, -0.181701, 0.511184, -0.574955, -0.416578, 0.007104, -0.058389, -0.20305, -0.080132, 0.039229, -0.296071, 0.038566, -0.077306, 0.102512, 0.102602, 0.101228, 0.073712, 0.07384, 0.085, 0.07998, 0.112973, 0.14351, 0.31658, 0.302434, 0.277076, 0.074935, 0.073642, 0.079536, 0.052766, 0.083303, 0.05492, 0.048428, 0.072156, 0.047963, 0.073639, 0.07794, 0.052457]"
NC1CCN2c3ccccc3Sc3cccc1c32,"[-0.700639, 0.18303, -0.20312, -0.013753, -0.137701, 0.146117, -0.200032, -0.094228, -0.123021, -0.128775, -0.022799, -0.064591, -0.025592, -0.136075, -0.120746, -0.145781, -0.05467, 0.109667, 0.281697, 0.284604, 0.056169, 0.098088, 0.096003, 0.085649, 0.068787, 0.107438, 0.105677, 0.107923, 0.115675, 0.116743, 0.107967, 0.100289]"
COC(=O)C(C)(c1ccccc1Cl)N1CCNCC1,"[-0.120339, -0.249487, 0.533802, -0.502683, 0.106421, -0.406779, -0.011645, -0.118127, -0.103157, -0.080972, -0.158746, 0.116489, -0.107712, -0.221009, -0.058452, -0.008733, -0.435248, -0.011343, -0.055301, 0.112203, 0.099325, 0.102985, 0.129518, 0.123614, 0.131782, 0.113809, 0.104697, 0.110571, 0.127137, 0.074935, 0.053351, 0.071949, 0.061692, 0.228277, 0.059839, 0.053067, 0.071726, 0.062542]"
CC(C)(C)OC(=O)N1CCC(F)(c2ccccn2)CC1,"[-0.437438, 0.45586, -0.437299, -0.423238, -0.360682, 0.672605, -0.601718, -0.244637, 0.001707, -0.255107, 0.29155, -0.214335, 0.155687, -0.182783, -0.033599, -0.160114, 0.094798, -0.358412, -0.255346, -0.008291, 0.126155, 0.120769, 0.127809, 0.127294, 0.12239, 0.121836, 0.120141, 0.120165, 0.122169, 0.069354, 0.090765, 0.112995, 0.103598, 0.119842, 0.112652, 0.119383, 0.087837, 0.113577, 0.102672, 0.091189, 0.068196]"
CC(C)(C)OC(=O)NC1CCC2(CC1)OCC(N)CO2,"[-0.43824, 0.449672, -0.437979, -0.42347, -0.356037, 0.734104, -0.627399, -0.509534, 0.193307, -0.170543, -0.255428, 0.450865, -0.23334, -0.180886, -0.346097, 0.02049, 0.137313, -0.729033, 0.021469, -0.363361, 0.121415, 0.125112, 0.128199, 0.127788, 0.124805, 0.121156, 0.122325, 0.1221, 0.122356, 0.311048, 0.054131, 0.081994, 0.072354, 0.100363, 0.095561, 0.094329, 0.098635, 0.081835, 0.081294, 0.05157, 0.076437, 0.03001, 0.294567, 0.295693, 0.049866, 0.079185]"
O=C1Nc2sc(Br)cc2C2(CC2)N1,"[-0.633915, 0.694454, -0.431575, 0.13938, 0.034295, -0.01186, -0.06313, -0.187751, -0.103832, 0.286108, -0.286168, -0.287461, -0.47811, 0.343821, 0.145256, 0.130044, 0.127605, 0.127655, 0.130207, 0.324976]"
Cn1nc(C(F)(F)F)c(Br)c1CN,"[-0.253509, 0.197214, -0.29224, -0.092708, 0.765151, -0.23687, -0.252521, -0.251207, -0.062666, -0.045215, 0.056971, 0.0256, -0.667005, 0.126172, 0.125158, 0.147306, 0.055511, 0.088511, 0.287847, 0.278498]"
O=C(O)Cc1ccc(S(=O)(=O)O)c(F)c1F,"[-0.555339, 0.704022, -0.556476, -0.310322, 0.05486, -0.134163, -0.062744, -0.209646, 1.290176, -0.58213, -0.591487, -0.613797, 0.198509, -0.109437, 0.129434, -0.108293, 0.428568, 0.14509, 0.152528, 0.132082, 0.130621, 0.467946]"
O=C(O)c1cccnc1Sc1ncnc2ccsc12,"[-0.553313, 0.660134, -0.533753, -0.150105, -0.016087, -0.155088, 0.12917, -0.344077, 0.203154, -0.053922, 0.220838, -0.381479, 0.258698, -0.389777, 0.253833, -0.188343, -0.123667, 0.098066, -0.124342, 0.439414, 0.124352, 0.129108, 0.099429, 0.08709, 0.149217, 0.16145]"
COc1nsc2sc3c(=O)ccn(C)c3c12,"[-0.123798, -0.188283, 0.398401, -0.479188, 0.206045, -0.073774, 0.148273, -0.19868, 0.420556, -0.568402, -0.30303, 0.022075, 0.048271, -0.232715, 0.149206, -0.173852, 0.110949, 0.10901, 0.106129, 0.148561, 0.116856, 0.120049, 0.119553, 0.117786]"
CN(C)c1ccc(O)cc1I,"[-0.21579, -0.140569, -0.218128, 0.102879, -0.1316, -0.212645, 0.338336, -0.497025, -0.288672, 0.015745, -0.076426, 0.069959, 0.090117, 0.106185, 0.069739, 0.107477, 0.091469, 0.119822, 0.133073, 0.401071, 0.134984]"
CC(N)c1nnc(Cc2c(F)ccc(F)c2F)o1,"[-0.394051, 0.186743, -0.708749, 0.320886, -0.326194, -0.311205, 0.383555, -0.225312, -0.102683, 0.245207, -0.14167, -0.214652, -0.171566, 0.162214, -0.134058, 0.148931, -0.115222, -0.228929, 0.119665, 0.123457, 0.123901, 0.077821, 0.29623, 0.300328, 0.142156, 0.140686, 0.149274, 0.153237]"
CCc1sc(C(N)c2cccc(C)c2F)nc1C,"[-0.323776, -0.087231, -0.062642, -0.019487, 0.149955, 0.141842, -0.692926, -0.085037, -0.13123, -0.112424, -0.148756, 0.05159, -0.36015, 0.188715, -0.143548, -0.4126, 0.210341, -0.374794, 0.104369, 0.103373, 0.103928, 0.088561, 0.086717, 0.090361, 0.298518, 0.281437, 0.10051, 0.108264, 0.111779, 0.121211, 0.122717, 0.120533, 0.119223, 0.131666, 0.118992]"
CC(C)(C)c1nc2sc(C3CCCO3)nn2c1CO,"[-0.388778, 0.233531, -0.385603, -0.368283, 0.101175, -0.447193, 0.175957, 0.030226, 0.104737, 0.167013, -0.18017, -0.152379, 0.071978, -0.310683, -0.260578, 0.083925, -0.044195, 0.086936, -0.53797, 0.109302, 0.110768, 0.106868, 0.102714, 0.110716, 0.111615, 0.105292, 0.107192, 0.105133, 0.073627, 0.093959, 0.096598, 0.090286, 0.083032, 0.060216, 0.047102, 0.081958, 0.056081, 0.367895]"
COCCNCc1oc2ccc(C)cc2c1C(C)C,"[-0.138721, -0.275133, 0.047793, -0.023485, -0.430531, -0.05723, 0.137317, -0.222792, 0.187284, -0.203344, -0.168627, 0.138126, -0.373853, -0.205517, -0.035137, -0.114845, 0.127288, -0.364875, -0.360365, 0.08415, 0.09985, 0.081426, 0.045852, 0.047799, 0.041619, 0.083345, 0.252208, 0.09409, 0.093717, 0.1397, 0.115445, 0.118726, 0.116941, 0.11683, 0.114952, 0.04742, 0.109443, 0.110776, 0.101081, 0.10692, 0.105116, 0.109241]"
COc1c(Br)ccc2c(C(=O)O)c(NC(C)=O)sc12,"[-0.128022, -0.233986, 0.174263, 0.00312, -0.101607, -0.124981, -0.137183, 0.083884, -0.269937, 0.6587, -0.57545, -0.512479, 0.210454, -0.392272, 0.655111, -0.487585, -0.541608, 0.046835, -0.096738, 0.115405, 0.089399, 0.089591, 0.124802, 0.121283, 0.423271, 0.323738, 0.166177, 0.158458, 0.157356]"
CC(=O)c1nccc(CNC(=O)OC(C)(C)C)c1N,"[-0.460764, 0.493957, -0.495019, -0.03247, -0.311973, 0.040463, -0.154655, -0.009684, 0.021368, -0.48307, 0.729186, -0.599225, -0.379406, 0.452117, -0.433445, -0.422103, -0.438272, 0.23715, -0.613171, 0.142049, 0.138536, 0.145473, 0.085304, 0.127588, 0.069778, 0.088698, 0.304059, 0.126104, 0.12548, 0.121399, 0.121118, 0.120753, 0.121016, 0.122854, 0.128028, 0.121211, 0.32932, 0.320245]"
NC(=O)c1cncnc1C1CCCN(C(=O)C2CC2)C1,"[-0.693603, 0.615262, -0.568628, -0.18362, 0.123681, -0.375189, 0.263388, -0.381718, 0.277649, -0.077332, -0.143201, -0.148397, -0.027833, -0.189247, 0.500116, -0.565094, -0.137887, -0.208855, -0.214006, -0.043972, 0.355215, 0.348952, 0.09923, 0.086201, 0.091534, 0.07157, 0.081603, 0.082406, 0.085342, 0.073421, 0.0783, 0.106326, 0.118206, 0.112457, 0.110674, 0.115523, 0.066492, 0.095035]"
CCN1C(=O)NC(c2ccccc2OC(F)F)C(C(=O)OC)=C1C,"[-0.357122, 0.035852, -0.221849, 0.632102, -0.61518, -0.461248, 0.161063, -0.059812, -0.106845, -0.105541, -0.076808, -0.201068, 0.230435, -0.359217, 0.610295, -0.214287, -0.245966, -0.29748, 0.587311, -0.533295, -0.249296, -0.127101, 0.256934, -0.40447, 0.11702, 0.106809, 0.115491, 0.091021, 0.075582, 0.323569, 0.070698, 0.096893, 0.108281, 0.109884, 0.134348, 0.049238, 0.107283, 0.100483, 0.106949, 0.133518, 0.13585, 0.139672]"
CN(C)C1CCC(NC(=O)c2occc2CSc2ccccc2)C1,"[-0.22444, -0.158857, -0.226707, 0.131422, -0.173988, -0.183211, 0.193142, -0.437363, 0.505134, -0.586116, 0.003034, -0.105013, 0.05964, -0.247506, 0.050623, -0.160535, -0.120481, 0.068252, -0.136798, -0.087455, -0.105864, -0.085115, -0.133218, -0.247225, 0.094188, 0.098271, 0.072449, 0.09622, 0.097346, 0.069532, 0.018863, 0.066072, 0.077361, 0.082662, 0.068762, 0.050799, 0.308598, 0.114477, 0.143109, 0.134431, 0.11135, 0.109488, 0.105903, 0.102714, 0.105555, 0.112875, 0.084244, 0.083381]"
Nc1occc1C(=O)c1ccccc1C(F)(F)F,"[-0.642576, 0.480292, -0.197855, -0.014847, -0.208421, -0.274658, 0.39604, -0.501309, 0.004734, -0.105204, -0.076314, -0.086093, -0.085352, -0.146835, 0.767708, -0.258167, -0.244065, -0.250586, 0.361415, 0.352439, 0.12276, 0.143488, 0.115402, 0.112183, 0.11489, 0.120932]"
COC(=O)C(=NNc1c(C)n(C)n(-c2ccccc2)c1=O)C(C)=O,"[-0.125838, -0.243539, 0.547778, -0.538587, -0.17461, -0.057102, -0.054368, -0.103718, 0.186288, -0.396158, -0.020099, -0.24288, -0.145711, 0.173269, -0.187645, -0.081556, -0.12135, -0.079124, -0.173545, 0.416557, -0.501893, 0.494875, -0.460032, -0.491699, 0.108237, 0.102988, 0.103209, 0.279702, 0.142555, 0.139444, 0.149373, 0.124604, 0.112768, 0.122815, 0.115529, 0.109095, 0.105618, 0.108652, 0.129931, 0.134296, 0.148246, 0.143625]"
Nc1nc2c(ncn2CCP(=O)(O)O)c(=O)[nH]1,"[-0.680894, 0.619578, -0.585307, 0.277576, -0.11564, -0.424182, 0.108913, -0.05429, 0.033544, -0.45794, 1.401302, -0.842959, -0.696536, -0.701629, 0.532496, -0.60089, -0.470301, 0.367856, 0.362878, 0.129274, 0.103477, 0.097895, 0.159899, 0.155447, 0.45841, 0.461728, 0.360298]"
COCC(C)NC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2,"[-0.13575, -0.257189, -0.001736, 0.183188, -0.385365, -0.436613, 0.551261, -0.589394, -0.217262, -0.088093, 0.229332, -0.250574, -0.375914, 0.134076, 0.029894, -0.128529, -0.192498, 0.163622, 0.138292, -0.223008, -0.27439, 0.074159, -0.211857, 0.071463, -0.244252, 0.098975, 0.081981, 0.080914, 0.067635, 0.057554, 0.061826, 0.11456, 0.119437, 0.111858, 0.277892, 0.139333, 0.136016, 0.123426, 0.117686, 0.118284, 0.129917, 0.135383, 0.068771, 0.057756, 0.100777, 0.094601, 0.067973, 0.074582]"
Cc1ccc(S(=O)(=O)c2c(N)nc[nH]c2=O)cc1,"[-0.382044, 0.185873, -0.165032, -0.046301, -0.125456, 1.103435, -0.605041, -0.578038, -0.48191, 0.511284, -0.614522, -0.492315, 0.308654, -0.369173, 0.560044, -0.549437, -0.078028, -0.165687, 0.120451, 0.123782, 0.126001, 0.117304, 0.122372, 0.354857, 0.347633, 0.103918, 0.33042, 0.117419, 0.119537]"
O=c1ccn(Cc2cn(CCP(=O)(O)O)nn2)c(=O)[nH]1,"[-0.599319, 0.605717, -0.368944, 0.108295, -0.125981, -0.070124, 0.108986, -0.151028, 0.162197, -0.004776, -0.454931, 1.405107, -0.840746, -0.69822, -0.70043, -0.173132, -0.302442, 0.639346, -0.60315, -0.4756, 0.165595, 0.131837, 0.123578, 0.12258, 0.171181, 0.114802, 0.111012, 0.160997, 0.158219, 0.461542, 0.462732, 0.355099]"
O=C(NCc1ccccc1)C(NC(=O)C)C1OCCC1,"[-0.549649, 0.509442, -0.412008, -0.002094, 0.077111, -0.144476, -0.096802, -0.114615, -0.092885, -0.159568, -0.023547, -0.435545, 0.630315, -0.570102, -0.482735, 0.161527, -0.321482, 0.073652, -0.163452, -0.188991, 0.291034, 0.078941, 0.083157, 0.111209, 0.104066, 0.103222, 0.100188, 0.105759, 0.087904, 0.287757, 0.151287, 0.148826, 0.150255, 0.058815, 0.034609, 0.057461, 0.077744, 0.087385, 0.095991, 0.090295]"
Cc1c(C(C)C)c(=O)on1C(=O)N1CCCCCC1,"[-0.391469, 0.232628, -0.218871, 0.144389, -0.364862, -0.365961, 0.524893, -0.514475, -0.213302, -0.103855, 0.542399, -0.536264, -0.191888, -0.0412, -0.143718, -0.120495, -0.128034, -0.143948, -0.009894, 0.134635, 0.152507, 0.145379, 0.060779, 0.10704, 0.10893, 0.109712, 0.108393, 0.105038, 0.11062, 0.083537, 0.078858, 0.08112, 0.082661, 0.060012, 0.067603, 0.064229, 0.066998, 0.074567, 0.079282, 0.083112, 0.078917]"
CCN1CC([N+](=O)[O-])=C2N(CC3COCO3)CCN2C1,"[-0.352812, 0.023908, -0.228186, -0.063575, -0.189509, 0.582707, -0.485568, -0.47107, 0.261718, -0.121429, -0.104732, 0.149975, 0.000892, -0.31762, 0.225733, -0.323088, -0.044468, -0.038571, -0.147781, 0.065124, 0.10933, 0.100428, 0.114, 0.040619, 0.077781, 0.094466, 0.073841, 0.079845, 0.104592, 0.064548, 0.060357, 0.07293, 0.061036, 0.029427, 0.087782, 0.083142, 0.089075, 0.084426, 0.069748, 0.080977]"
N#Cc1c(-c2ccccc2)cn(-c2ccccc2)c1N,"[-0.500844, 0.310749, -0.225042, -0.017194, 0.07876, -0.142475, -0.094932, -0.111882, -0.09004, -0.136508, -0.15719, -0.06986, 0.176189, -0.176971, -0.078024, -0.107602, -0.07802, -0.172674, 0.335299, -0.652718, 0.102071, 0.103645, 0.103538, 0.105365, 0.108203, 0.130412, 0.12581, 0.112496, 0.110744, 0.112279, 0.126656, 0.327119, 0.342641]"
s1c(C#C[C@H](N(O)C(=O)N)C)ccc1Cc1ccc(F)cc1,"[0.024246, 0.061864, -0.133993, -0.115538, 0.185132, -0.115572, -0.432321, 0.669703, -0.597848, -0.725501, -0.385539, -0.145084, -0.193085, 0.058318, -0.197415, 0.082794, -0.113625, -0.22688, 0.29868, -0.170827, -0.230443, -0.12297, 0.07428, 0.379005, 0.360821, 0.349803, 0.12465, 0.129162, 0.117159, 0.133398, 0.134902, 0.104439, 0.113206, 0.111567, 0.140973, 0.141005, 0.111534]"
OC(=CC=CN1CCCc2ccccc21)C=[N+]1CCCc2ccccc21,"[-0.46276, 0.186347, -0.139577, -0.215461, 0.085797, -0.017616, -0.032384, -0.148046, -0.16008, 0.038912, -0.134144, -0.095229, -0.080451, -0.182635, 0.096271, -0.032373, 0.048083, -0.059966, -0.140919, -0.163391, 0.046092, -0.138056, -0.089657, -0.084273, -0.175187, 0.083965, 0.390822, 0.135716, 0.110131, 0.11997, 0.098109, 0.099746, 0.100265, 0.090227, 0.094961, 0.100152, 0.118238, 0.114115, 0.11471, 0.121717, 0.118902, 0.091634, 0.105319, 0.086257, 0.096674, 0.094692, 0.098447, 0.119407, 0.112979, 0.114986, 0.118563]"
C#Cc1ccc(C23OCC(CC(C)(C)C)(CO2)CO3)cc1,"[-0.363787, -0.014428, 0.112545, -0.121901, -0.104946, -0.033894, 0.591893, -0.380249, 0.032402, 0.036312, -0.224906, 0.268983, -0.388515, -0.385053, -0.387798, 0.043094, -0.375659, 0.040663, -0.384453, -0.095204, -0.123164, 0.246806, 0.117804, 0.118954, 0.072619, 0.068959, 0.08229, 0.08267, 0.100522, 0.110895, 0.106922, 0.107417, 0.105849, 0.106739, 0.11006, 0.101677, 0.111922, 0.072266, 0.067507, 0.067665, 0.066889, 0.114937, 0.116696]"
COC(=O)c1cccc(C(=O)OC)c1I,"[-0.122429, -0.248745, 0.571932, -0.513691, -0.065919, -0.092309, -0.072074, -0.089633, -0.065051, 0.571976, -0.513982, -0.24956, -0.117356, 0.015044, -0.032854, 0.110121, 0.1069, 0.112721, 0.127248, 0.11799, 0.123648, 0.112575, 0.104617, 0.10883]"
N#Cc1cccc(NC(=O)N2CCn3c(n[nH]c3=O)C2)c1,"[-0.448023, 0.279252, 0.066004, -0.137842, -0.063809, -0.171345, 0.264744, -0.449653, 0.637785, -0.536317, -0.26869, -0.048847, -0.017039, -0.201444, 0.265091, -0.330788, -0.29239, 0.587554, -0.59817, -0.087141, -0.224527, 0.123112, 0.119451, 0.133277, 0.312831, 0.10355, 0.086837, 0.09894, 0.087009, 0.346269, 0.123056, 0.098374, 0.142888]"
Fc1c(F)c(C#N)c(NCCCC)c(F)c1C#N,"[-0.103894, 0.136258, 0.168155, -0.09962, -0.143667, 0.298424, -0.412379, 0.139887, -0.32092, 0.016223, -0.157522, -0.070074, -0.329616, 0.17742, -0.111202, -0.123543, 0.30769, -0.395776, 0.282678, 0.070686, 0.07009, 0.083251, 0.082574, 0.067093, 0.06762, 0.099875, 0.100093, 0.100196]"
O=C(O)c1c(Br)c(CO)nc2c1CNC2,"[-0.53078, 0.662735, -0.536629, -0.079597, -0.012671, -0.067568, 0.172093, 0.058266, -0.525304, -0.369686, 0.216045, -0.010972, -0.023265, -0.428034, -0.063379, 0.433941, 0.082078, 0.062102, 0.354603, 0.089335, 0.078977, 0.255467, 0.098286, 0.083958]"
CC1CCCCN1C(=O)c1nnc2sc(-c3ccccc3F)nn12,"[-0.395047, 0.173441, -0.18016, -0.116297, -0.150487, -0.003938, -0.184162, 0.446832, -0.539308, 0.113616, -0.236879, -0.284724, 0.161414, 0.065429, 0.163454, -0.098486, -0.079953, -0.11268, -0.044022, -0.222497, 0.27989, -0.149815, -0.223519, 0.073831, 0.113799, 0.120024, 0.118312, 0.044069, 0.078378, 0.091515, 0.072202, 0.068121, 0.086312, 0.076495, 0.070381, 0.090425, 0.128818, 0.11742, 0.118143, 0.149653]"
CN1CCc2c1cc(O)c1c2CC(O)(CN)CO1,"[-0.22368, -0.153623, -0.013882, -0.157738, -0.063159, 0.136651, -0.359558, 0.231914, -0.482459, 0.051114, -0.024476, -0.243097, 0.273334, -0.581118, -0.012389, -0.67431, -0.039362, -0.223796, 0.079996, 0.105618, 0.104751, 0.059756, 0.063806, 0.0845, 0.08396, 0.133052, 0.397558, 0.100474, 0.096041, 0.382286, 0.073028, 0.07786, 0.27627, 0.288421, 0.070105, 0.08215]"
COCn1c(C(N)=O)cc2c(OCc3ccccc3)cccc12,"[-0.130949, -0.266573, 0.134164, -0.092506, -0.006227, 0.580575, -0.683675, -0.569983, -0.241916, -0.094922, 0.23424, -0.238711, 0.027207, 0.065036, -0.154291, -0.093834, -0.110298, -0.083719, -0.136134, -0.262291, -0.065528, -0.230128, 0.152066, 0.093491, 0.098516, 0.082428, 0.082948, 0.072888, 0.321313, 0.352222, 0.113688, 0.078589, 0.089891, 0.110047, 0.103676, 0.10478, 0.103906, 0.107765, 0.128095, 0.105842, 0.118311]"
C[C@@H]1CCCC(C=Nc2ccc(C(=O)O)c(O)c2)=C1O,"[-0.362874, -0.014, -0.147619, -0.128517, -0.133358, -0.137255, 0.138631, -0.346984, 0.26799, -0.227516, -0.048149, -0.258857, 0.659058, -0.569346, -0.560891, 0.361192, -0.493405, -0.330512, 0.261128, -0.486172, 0.124144, 0.116976, 0.098597, 0.077647, 0.076679, 0.08042, 0.075373, 0.073045, 0.07498, 0.075329, 0.073177, 0.124289, 0.116322, 0.43704, 0.388693, 0.14646, 0.398287]"
N(NC(=N)N)=C1C=C2[C@@](C)([C@@H](C=NNC(=N)N)CC2)CC1,"[-0.255703, -0.31042, 0.62988, -0.867428, -0.713273, 0.213457, -0.279843, 0.116318, 0.120589, -0.378107, -0.053653, 0.036461, -0.16607, -0.331733, 0.619813, -0.812211, -0.743599, -0.157676, -0.169325, -0.167998, -0.190565, 0.269784, 0.325073, 0.357356, 0.324169, 0.117998, 0.114954, 0.117513, 0.112705, 0.076377, 0.078989, 0.283618, 0.322155, 0.340026, 0.331202, 0.072767, 0.084782, 0.094763, 0.09258, 0.084371, 0.076523, 0.096754, 0.086627]"
S=c1n2c(n[nH]1)[nH]c1c(c2=O)C(CC)(C)Cc2c-1cccc2,"[-0.53677, 0.342913, -0.22231, 0.42561, -0.37668, -0.171435, -0.353826, 0.219303, -0.249352, 0.526054, -0.457123, 0.193869, -0.13315, -0.316669, -0.390954, -0.2349, 0.102726, -0.03511, -0.121378, -0.101862, -0.073768, -0.147925, 0.333444, 0.333888, 0.083409, 0.064978, 0.104155, 0.103444, 0.095734, 0.107958, 0.114429, 0.121435, 0.102738, 0.100177, 0.110564, 0.109832, 0.109636, 0.116915]"
O=c1n(C)c(=O)c2c(n1C)=NC1(ON=2)CCCCC1,"[-0.534587, 0.573809, -0.192453, -0.2055, 0.485679, -0.495749, -0.087466, 0.316087, -0.14862, -0.203465, -0.480072, 0.396654, -0.117959, -0.053244, -0.228787, -0.108497, -0.132569, -0.109637, -0.230214, 0.117777, 0.129241, 0.121685, 0.116561, 0.130519, 0.114163, 0.101426, 0.100355, 0.07044, 0.069152, 0.069026, 0.068203, 0.071467, 0.074724, 0.099857, 0.101995]"
CCC(CO)(NCc1cc(F)c(O)c(F)c1)c1ccccc1,"[-0.315606, -0.145774, 0.156894, 0.057904, -0.526841, -0.46356, -0.026219, 0.118257, -0.281193, 0.209183, -0.132732, 0.077775, -0.456255, 0.181956, -0.143581, -0.287284, 0.037353, -0.128482, -0.097772, -0.113765, -0.093827, -0.140658, 0.1065, 0.090713, 0.111419, 0.08502, 0.081988, 0.067602, 0.051115, 0.351133, 0.231673, 0.05168, 0.076504, 0.14454, 0.412701, 0.144647, 0.09727, 0.100307, 0.101679, 0.10136, 0.106374]"
Cc1ccc(CN(C)CC(N)Cc2ccccc2)o1,"[-0.402019, 0.280869, -0.275429, -0.25766, 0.192468, -0.097173, -0.134117, -0.233554, -0.109709, 0.198962, -0.695477, -0.220013, 0.118992, -0.149836, -0.093827, -0.11656, -0.100566, -0.143633, -0.218806, 0.11586, 0.127395, 0.132894, 0.140209, 0.143149, 0.082537, 0.087702, 0.075544, 0.096185, 0.096497, 0.041381, 0.073208, 0.044464, 0.279806, 0.279281, 0.091014, 0.07619, 0.100783, 0.095087, 0.09476, 0.09614, 0.086998]"
C[C@H]1CCCC(C)(C)[C@@]12Cc1cc(C(=O)O)ccc1O2,"[-0.360134, -0.000988, -0.150349, -0.125836, -0.168699, 0.151304, -0.382572, -0.390375, 0.220855, -0.240986, 0.001524, -0.118269, -0.123551, 0.643153, -0.584665, -0.560073, -0.069968, -0.226871, 0.24612, -0.265329, 0.107601, 0.110972, 0.102167, 0.068449, 0.071074, 0.07363, 0.069713, 0.064778, 0.07566, 0.075049, 0.10655, 0.106718, 0.115338, 0.108965, 0.10569, 0.117206, 0.107533, 0.111959, 0.125548, 0.426159, 0.116816, 0.138134]"
CCOC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)OC(C)(C)C,"[-0.362575, 0.131559, -0.28083, 0.593762, -0.54415, -0.099341, -0.408144, 0.514127, -0.522632, 0.113696, -0.691934, -0.323622, 0.709561, -0.569662, -0.548169, 0.590355, -0.500357, -0.344199, 0.45656, -0.423235, -0.434024, -0.440286, 0.114472, 0.118742, 0.116251, 0.06538, 0.072472, 0.1316, 0.301971, 0.062175, 0.291562, 0.296814, 0.145998, 0.127114, 0.421134, 0.122859, 0.123234, 0.122798, 0.12705, 0.121897, 0.125152, 0.126725, 0.119778, 0.128364]"
O=C1/C(=C(O)\C=C\C=C\C)C2C(O)(C)C(=O)C1(C)C(OCCCC)C2,"[-0.46369, 0.413158, -0.232322, 0.350836, -0.467499, -0.220211, -0.064135, -0.144372, -0.012936, -0.335545, -0.047813, 0.247298, -0.546402, -0.426838, 0.366931, -0.427066, -0.082826, -0.364235, 0.179183, -0.298044, 0.060038, -0.170835, -0.070243, -0.329806, -0.232375, 0.393123, 0.135572, 0.103858, 0.113425, 0.091116, 0.117698, 0.115696, 0.116405, 0.094252, 0.378542, 0.131701, 0.126546, 0.124273, 0.116596, 0.119135, 0.112644, 0.046677, 0.067848, 0.048212, 0.071775, 0.079132, 0.061932, 0.062806, 0.099581, 0.09903, 0.097228, 0.107012, 0.087934]"
CCOC(=O)C1(Cc2ccccc2)CCCC(=O)C1,"[-0.364552, 0.122426, -0.280709, 0.554229, -0.526053, 0.036126, -0.218162, 0.111244, -0.148272, -0.098236, -0.107222, -0.093964, -0.149436, -0.181966, -0.105492, -0.259029, 0.530402, -0.5061, -0.306151, 0.115276, 0.117464, 0.115505, 0.067543, 0.065814, 0.099197, 0.094804, 0.108763, 0.103843, 0.10262, 0.103661, 0.107144, 0.085433, 0.083995, 0.074857, 0.082018, 0.117759, 0.108346, 0.119685, 0.117193]"
Cc1sc(-n2cnnn2)c(C(=O)NCC(O)c2ccccc2)c1C,"[-0.355365, 0.046736, 0.012828, 0.012517, 0.10555, 0.095206, -0.267152, -0.068139, -0.122542, -0.1519, 0.541492, -0.53068, -0.406992, -0.016468, 0.209859, -0.566003, 0.015677, -0.146537, -0.100815, -0.111192, -0.0938, -0.139973, 0.071669, -0.353783, 0.132463, 0.131536, 0.134639, 0.159181, 0.272962, 0.103939, 0.083845, 0.039611, 0.374012, 0.101487, 0.104055, 0.100483, 0.102954, 0.105867, 0.129461, 0.11901, 0.124301]"
O=C(N1C(C#N)c2c(cccc2)-n2nncc2C1)c1c(C)cccc1,"[-0.521864, 0.498588, -0.208551, 0.064837, 0.257684, -0.409911, -0.021301, 0.111668, -0.143022, -0.063936, -0.084781, -0.114904, 0.059811, -0.124741, -0.207448, -0.110767, 0.080182, -0.071476, -0.101055, 0.144695, -0.379785, -0.157178, -0.086687, -0.101014, -0.108874, 0.126557, 0.130247, 0.119182, 0.115644, 0.124812, 0.152186, 0.114809, 0.094733, 0.12759, 0.119029, 0.12805, 0.113269, 0.107674, 0.111384, 0.114665]"
COc1ccccc1N1CCN(CC(C)(C)CN)CC1,"[-0.126144, -0.238406, 0.166941, -0.202308, -0.110016, -0.107966, -0.188962, 0.07657, -0.167059, -0.062851, -0.058565, -0.19174, -0.089532, 0.167182, -0.386062, -0.381322, 0.012845, -0.679281, -0.058394, -0.058193, 0.076718, 0.086622, 0.101934, 0.12647, 0.101475, 0.103134, 0.110347, 0.085194, 0.055021, 0.077972, 0.067487, 0.061327, 0.059415, 0.101434, 0.104508, 0.107393, 0.103255, 0.105318, 0.101025, 0.054148, 0.058161, 0.275404, 0.273476, 0.079187, 0.068672, 0.055803, 0.082364]"
CCC(N)(C(=O)O)C1CCN(Cc2ccccc2)C1,"[-0.327663, -0.130266, 0.137936, -0.703963, 0.611507, -0.548892, -0.544734, -0.038777, -0.184637, -0.024578, -0.200801, -0.074747, 0.086064, -0.160052, -0.098114, -0.114489, -0.096291, -0.140651, -0.051407, 0.105483, 0.105463, 0.104094, 0.085804, 0.082521, 0.270997, 0.297824, 0.422391, 0.067721, 0.09154, 0.075392, 0.072112, 0.058413, 0.084229, 0.052062, 0.102998, 0.101416, 0.099587, 0.101912, 0.098519, 0.069554, 0.054522]"
CCn1c(=O)c(C2C(=O)Nc3ccccc32)nc2ccccc12,"[-0.353506, 0.0241, -0.100311, 0.406287, -0.527027, 0.154755, -0.185159, 0.565036, -0.544655, -0.426376, 0.195051, -0.211694, -0.080515, -0.135318, -0.122297, -0.005101, -0.322611, 0.130726, -0.132858, -0.113123, -0.065202, -0.192968, 0.118863, 0.118149, 0.121642, 0.109668, 0.080575, 0.094483, 0.138699, 0.346148, 0.124166, 0.104492, 0.10573, 0.115851, 0.122945, 0.111754, 0.112332, 0.117268]"
CC(C)(NCC(O)COC1CCCc2ccccc21)c1nccs1,"[-0.409485, 0.289556, -0.389964, -0.443056, -0.046148, 0.194763, -0.567771, -0.019247, -0.295567, 0.162921, -0.187916, -0.109453, -0.167368, 0.074211, -0.161229, -0.102538, -0.10208, -0.120937, -0.016871, 0.117251, -0.336615, 0.024868, -0.23294, 0.034916, 0.125691, 0.118826, 0.119405, 0.121982, 0.108389, 0.113122, 0.243958, 0.063078, 0.067818, 0.039349, 0.375283, 0.067834, 0.068637, 0.04427, 0.079532, 0.084856, 0.066753, 0.06842, 0.081439, 0.085129, 0.103012, 0.0974, 0.09864, 0.093634, 0.112578, 0.161664]"
CC(C)(C)c1cnnn1-c1cccc(N2CCNCC2)c1,"[-0.381033, 0.231379, -0.384979, -0.385548, 0.064885, -0.141371, -0.233242, -0.163153, 0.064684, 0.15803, -0.199165, -0.054038, -0.214905, 0.201608, -0.165262, -0.046375, 0.006802, -0.442242, -0.010788, -0.051155, -0.266579, 0.115219, 0.105957, 0.112172, 0.112929, 0.118085, 0.112645, 0.113243, 0.116177, 0.104005, 0.137827, 0.125043, 0.1067, 0.112806, 0.082142, 0.063522, 0.058999, 0.055323, 0.243663, 0.083056, 0.060897, 0.059433, 0.080485, 0.132121]"
Cc1nc(C(=O)Cc2ccc3nccnc3c2)ccc1F,"[-0.395658, 0.212194, -0.358115, 0.098269, 0.465336, -0.457909, -0.305444, 0.130505, -0.132005, -0.146346, 0.157808, -0.323337, 0.060683, 0.061588, -0.318919, 0.171602, -0.206087, -0.127408, -0.159878, 0.19719, -0.136714, 0.132673, 0.133013, 0.138835, 0.139217, 0.128029, 0.121267, 0.123893, 0.096077, 0.098714, 0.124411, 0.129667, 0.146848]"
COC(=O)C1C2C=CC3C(C(=O)OC)C4C=CC1C4C23,"[-0.122992, -0.253017, 0.59054, -0.537162, -0.16651, -0.022378, -0.133273, -0.118889, -0.032226, -0.165705, 0.589752, -0.537177, -0.251998, -0.123977, -0.022507, -0.133407, -0.119164, -0.031856, -0.062377, -0.060274, 0.102026, 0.101248, 0.108355, 0.110748, 0.074604, 0.104259, 0.103611, 0.069742, 0.110317, 0.101675, 0.101493, 0.108753, 0.074818, 0.104418, 0.103867, 0.069504, 0.082694, 0.082467]"
OCCNc1nc(-c2cccc3ccsc23)ncc1F,"[-0.560718, 0.096439, -0.009637, -0.347454, 0.31161, -0.479574, 0.373097, -0.019158, -0.122483, -0.107581, -0.132953, 0.067895, -0.172484, -0.168031, 0.034095, -0.02026, -0.41584, 0.019371, 0.093774, -0.133, 0.384409, 0.055818, 0.051571, 0.081197, 0.07757, 0.298326, 0.114891, 0.106752, 0.112632, 0.132858, 0.153849, 0.123019]"
S(=O)(=O)([C@@]12[C@@](O)([C@H]3C(=C)[C@@H]1CCC3)CCCC2)C,"[1.123144, -0.604342, -0.615657, -0.098505, 0.304593, -0.589494, -0.093055, 0.131241, -0.392433, -0.05793, -0.14127, -0.126298, -0.146235, -0.21706, -0.113362, -0.118467, -0.16869, -0.518875, 0.37827, 0.092094, 0.135839, 0.135019, 0.078982, 0.084332, 0.072902, 0.073082, 0.060768, 0.0819, 0.068443, 0.092203, 0.084481, 0.072944, 0.071406, 0.081944, 0.07257, 0.088445, 0.09066, 0.169305, 0.186868, 0.170237]"
S1(=O)(=O)N=C(c2occc2)C=C(C(=O)Nc2cc(O)ccc2)N1C,"[1.235858, -0.549482, -0.544685, -0.532782, 0.310538, 0.127244, -0.141716, 0.055797, -0.194391, -0.16944, -0.370848, 0.145037, 0.506661, -0.481823, -0.396524, 0.280571, -0.359361, 0.351462, -0.498603, -0.248736, -0.048518, -0.252146, -0.183793, -0.211065, 0.127897, 0.150773, 0.156397, 0.139792, 0.307434, 0.146131, 0.401773, 0.133233, 0.107282, 0.12324, 0.12574, 0.121033, 0.13002]"
COc1ccc(C2(CN)CC23CCCC3)c(F)c1,"[-0.129871, -0.213002, 0.288194, -0.246933, -0.083036, -0.093927, 0.030655, 0.026788, -0.687697, -0.331923, 0.117995, -0.163233, -0.114223, -0.11779, -0.163103, 0.277776, -0.155496, -0.379827, 0.096986, 0.097981, 0.110964, 0.12866, 0.110059, 0.062585, 0.06195, 0.284985, 0.271899, 0.115879, 0.116705, 0.070514, 0.068158, 0.064211, 0.061959, 0.064851, 0.063781, 0.064077, 0.076642, 0.145807]"
O=C1N2C=C(/C=C/C(=O)N)CC2C(=O)N(COC)c2c1cccc2,"[-0.53114, 0.469948, -0.137295, -0.031075, 0.032628, -0.039875, -0.283739, 0.625834, -0.607741, -0.709616, -0.196201, 0.028331, 0.469792, -0.510909, -0.247564, 0.148641, -0.26187, -0.125151, 0.162103, -0.123997, -0.082171, -0.099438, -0.062584, -0.16757, 0.132358, 0.115483, 0.129212, 0.347358, 0.339151, 0.111356, 0.10804, 0.091619, 0.08257, 0.073584, 0.080366, 0.107094, 0.091663, 0.120381, 0.110781, 0.112683, 0.126959]"
Cc1c(-c2ccnc3ncnn23)sc2nc3ccccc3n12,"[-0.384013, 0.237558, -0.187583, 0.208482, -0.244224, 0.15532, -0.382508, 0.413077, -0.489036, 0.194287, -0.327374, 0.071133, 0.068759, 0.246759, -0.469092, 0.161526, -0.162227, -0.10586, -0.105166, -0.174925, 0.098844, -0.102991, 0.146082, 0.144359, 0.145059, 0.148713, 0.102119, 0.129438, 0.130163, 0.107392, 0.107946, 0.11798]"
CC1(C)OC2C(O)C=C3c4cc5c(cc4CNC3C2O1)OCO5,"[-0.46303, 0.546258, -0.463791, -0.361379, 0.091982, 0.212601, -0.552612, -0.254476, 0.01601, 0.001734, -0.238478, 0.149718, 0.166574, -0.259476, 0.033341, -0.022878, -0.435818, 0.066089, 0.098766, -0.37269, -0.253295, 0.223199, -0.255516, 0.131164, 0.129364, 0.132199, 0.134507, 0.129399, 0.131356, 0.048177, 0.039937, 0.373688, 0.108849, 0.133378, 0.139925, 0.07422, 0.084028, 0.25009, 0.075677, 0.057862, 0.077544, 0.075801]"
Cc1cc(C(N)=O)nc2cc(Cl)cc(Cl)c12,"[-0.385516, 0.197026, -0.218993, 0.141476, 0.56391, -0.685081, -0.56829, -0.370609, 0.241777, -0.241346, 0.186141, -0.107683, -0.224982, 0.145279, -0.087741, -0.088958, 0.128213, 0.127456, 0.127332, 0.133806, 0.330149, 0.363626, 0.145716, 0.147291]"
COC(=O)C1=C(C(=O)OC)OC(C)(OC)C(C)(OC)O1,"[-0.123234, -0.2467, 0.559046, -0.503856, -0.009899, 0.016244, 0.559149, -0.511271, -0.232325, -0.118217, -0.251793, 0.37253, -0.449488, -0.286666, -0.12019, 0.374315, -0.449361, -0.290442, -0.114383, -0.257524, 0.112506, 0.106326, 0.107955, 0.110643, 0.106367, 0.106533, 0.145746, 0.141526, 0.138825, 0.094207, 0.089104, 0.109305, 0.144808, 0.136998, 0.146284, 0.104158, 0.088643, 0.094131]"
Cc1ccc2c(C#N)c3c(nc2c1C)CCN(C)C3,"[-0.365819, 0.103681, -0.139275, -0.143254, 0.000393, -0.014022, 0.291177, -0.429271, -0.00315, 0.239573, -0.365824, 0.146663, 0.036598, -0.355243, -0.222899, -0.023968, -0.171889, -0.228843, -0.065165, 0.120433, 0.119338, 0.119264, 0.114004, 0.110525, 0.117813, 0.117698, 0.110153, 0.105803, 0.105072, 0.07766, 0.051809, 0.079964, 0.104148, 0.101048, 0.067714, 0.088094]"
O(c1c(OC)cccc1-n1c2ncnc(N)c2c(C)c1C)C,"[-0.203267, 0.063052, 0.165437, -0.18905, -0.131806, -0.234911, -0.073397, -0.188667, 0.106563, -0.121899, 0.296258, -0.478388, 0.258034, -0.527886, 0.462281, -0.66157, -0.247794, -0.012137, -0.339798, 0.143811, -0.379574, -0.132011, 0.098732, 0.110086, 0.098044, 0.121572, 0.113373, 0.123453, 0.070577, 0.336303, 0.343319, 0.120216, 0.112796, 0.111458, 0.125651, 0.129358, 0.122679, 0.094585, 0.103413, 0.091106]"
S=C(N1CSCC1)C(NC(=O)OC(C)(C)C)C(C)C,"[-0.517802, 0.214169, -0.031281, -0.048411, -0.127613, -0.154012, -0.025877, 0.07637, -0.489338, 0.726251, -0.575258, -0.365037, 0.451449, -0.424024, -0.439895, -0.436615, 0.082931, -0.359702, -0.360502, 0.107597, 0.096351, 0.126374, 0.105912, 0.078746, 0.097012, 0.070076, 0.308277, 0.12218, 0.121218, 0.122591, 0.126779, 0.124211, 0.123026, 0.125023, 0.12313, 0.123816, 0.055345, 0.103307, 0.107617, 0.111277, 0.105345, 0.104819, 0.114168]"
Brc1c(NCC=C)nc(SC)nc1CCO,"[-0.071412, -0.174563, 0.390006, -0.365974, 0.036468, -0.061828, -0.33617, -0.476351, 0.359623, -0.061669, -0.342962, -0.44795, 0.281422, -0.228364, 0.138423, -0.553244, 0.279055, 0.077042, 0.088281, 0.104518, 0.135964, 0.139703, 0.13603, 0.136428, 0.152064, 0.09883, 0.112508, 0.047683, 0.032712, 0.373729]"
NNC(=S)N/N=C/C(=C/Nc1ccccc1)[N+](=O)[O-],"[-0.49505, -0.213379, 0.387852, -0.631472, -0.207381, -0.135571, -0.00254, -0.088648, 0.079844, -0.263807, 0.217881, -0.195156, -0.072362, -0.119922, -0.067827, -0.202648, 0.598272, -0.444529, -0.386853, 0.284122, 0.282336, 0.29824, 0.265071, 0.096238, 0.124978, 0.308034, 0.132165, 0.111864, 0.108466, 0.109366, 0.122413]"
CC1=C(S(=O)(=O)c2ccccc2)CC(C#N)CC1,"[-0.402056, 0.194827, -0.196831, 1.053444, -0.581309, -0.593347, -0.102092, -0.080312, -0.089127, -0.073877, -0.086167, -0.091131, -0.164865, 0.009933, 0.298669, -0.469551, -0.152169, -0.173712, 0.132116, 0.13287, 0.129451, 0.12318, 0.115567, 0.111178, 0.113577, 0.117226, 0.113296, 0.099835, 0.109032, 0.094968, 0.09573, 0.103575, 0.10807]"
COc1cccc(Cl)c1C(=O)NCC(O)Cc1ccccc1,"[-0.131413, -0.190246, 0.258825, -0.243167, -0.034594, -0.198217, 0.149114, -0.080636, -0.214267, 0.550511, -0.580858, -0.407331, -0.034176, 0.241993, -0.578508, -0.265088, 0.113985, -0.148405, -0.09196, -0.111422, -0.091136, -0.16893, 0.099814, 0.103132, 0.115001, 0.124744, 0.113596, 0.129679, 0.317924, 0.076568, 0.101232, 0.021715, 0.362623, 0.102495, 0.082769, 0.088056, 0.105127, 0.103113, 0.101175, 0.107164]"
CC1CCCC(NC(=O)c2cnc3c(c2)c(=O)nc(O)n3C2CC2)C1,"[-0.365278, 0.094195, -0.164184, -0.117098, -0.186278, 0.184188, -0.44699, 0.531644, -0.557048, -0.105002, 0.09546, -0.337035, 0.321652, -0.176829, -0.021767, 0.578395, -0.52835, -0.631276, 0.598694, -0.497777, -0.1659, 0.097876, -0.254711, -0.255972, -0.218619, 0.102508, 0.101104, 0.102989, 0.040855, 0.061872, 0.073912, 0.063896, 0.070806, 0.080037, 0.079664, 0.060675, 0.27712, 0.098057, 0.130932, 0.435327, 0.101426, 0.120476, 0.119686, 0.120924, 0.121823, 0.082496, 0.081425]"
CC1=CC[C@]23CC[C@H]([C@@]2(O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O,"[-0.375542, 0.128081, -0.187613, -0.131946, -0.053629, -0.160049, -0.14854, -0.173934, 0.292895, -0.556357, -0.218702, -0.158807, 0.331991, -0.424089, -0.133246, -0.08783, -0.087462, -0.02336, -0.345905, 0.625429, -0.583631, -0.543339, -0.326222, 0.581846, -0.532221, 0.107651, 0.109949, 0.112564, 0.090829, 0.093089, 0.089605, 0.096809, 0.090969, 0.077184, 0.082163, 0.093854, 0.384419, 0.083705, 0.093982, 0.079423, 0.087332, 0.131468, 0.129746, 0.125275, 0.127761, 0.103809, 0.111612, 0.121374, 0.125023, 0.11484, 0.427746]"
Brc1cccc2c1C1(CCNC1)CCO2,"[-0.100077, 0.080535, -0.190011, -0.064558, -0.223331, 0.237125, -0.119931, 0.133743, -0.211243, 0.03048, -0.445586, -0.027857, -0.22891, 0.066255, -0.249054, 0.118495, 0.114182, 0.132256, 0.083791, 0.076978, 0.040311, 0.057965, 0.232554, 0.056549, 0.058216, 0.091767, 0.107885, 0.062427, 0.079042]"
Brc1ccccc1-c1nncn1C1CNC1,"[-0.089737, 0.075095, -0.138134, -0.063978, -0.093733, -0.093934, -0.026401, 0.212112, -0.305069, -0.266927, 0.07057, -0.086983, 0.084776, -0.051818, -0.433641, -0.042326, 0.128043, 0.116594, 0.114325, 0.126592, 0.132114, 0.074133, 0.080413, 0.073177, 0.246281, 0.077611, 0.080845]"
Fc1c(F)c([N+]([O-])=O)c(O)c(F)c1OCc1ccccc1,"[-0.104351, 0.048953, 0.175604, -0.096658, -0.153557, 0.616215, -0.380236, -0.398442, 0.206211, -0.425078, 0.044795, -0.104758, 0.102674, -0.167954, 0.020255, 0.064072, -0.154182, -0.090974, -0.102998, -0.090781, -0.138787, 0.411411, 0.088185, 0.088665, 0.111891, 0.106337, 0.105792, 0.105019, 0.112674]"
Cc1cc(CS(=O)(=O)c2nc(C3CC3)n(-c3ccccc3)n2)on1,"[-0.383876, 0.281463, -0.352916, 0.273302, -0.367339, 1.089982, -0.553614, -0.555657, 0.126295, -0.463065, 0.295299, -0.083427, -0.213833, -0.210957, 0.064637, 0.144534, -0.152877, -0.07493, -0.082542, -0.077971, -0.15275, -0.300524, -0.082351, -0.293934, 0.135659, 0.138032, 0.139428, 0.179561, 0.17636, 0.167445, 0.12342, 0.107964, 0.126795, 0.124632, 0.108211, 0.131814, 0.113181, 0.108721, 0.114621, 0.131205]"
CCC=CCn1c(=O)cc(-c2ccccc2)oc1=O,"[-0.324885, -0.074953, -0.0756, -0.168939, 0.001628, -0.251507, 0.556875, -0.520495, -0.417203, 0.306969, 0.00165, -0.112379, -0.093336, -0.077632, -0.093787, -0.105651, -0.264995, 0.678148, -0.550682, 0.100511, 0.099378, 0.100834, 0.076696, 0.07473, 0.096903, 0.104367, 0.092034, 0.100324, 0.174991, 0.11521, 0.112333, 0.106312, 0.113763, 0.118386]"
[N+]1(=C2C=C(NNc3nc(C)cc(C)n3)CC(C)(C)C2)CCCCC1,"[-0.022556, 0.297686, -0.400223, 0.339515, -0.211306, -0.289318, 0.496372, -0.501776, 0.39147, -0.411793, -0.349726, 0.396544, -0.411958, -0.509409, -0.27765, 0.25697, -0.387581, -0.393684, -0.280191, -0.041033, -0.14913, -0.130303, -0.150496, -0.046935, 0.143076, 0.288372, 0.29117, 0.13946, 0.139502, 0.131238, 0.143381, 0.133666, 0.140788, 0.140142, 0.120501, 0.129093, 0.118977, 0.1211, 0.114349, 0.106357, 0.122672, 0.118702, 0.130113, 0.112502, 0.096846, 0.091322, 0.095743, 0.083974, 0.076687, 0.086971, 0.082703, 0.097052, 0.093024, 0.097027]"
O=C(N(O)C(c1oc(CC(=O)NCc2ccccc2)cc1)C)N,"[-0.610722, 0.660876, -0.120326, -0.414338, 0.077597, 0.166755, -0.207948, 0.238376, -0.325441, 0.591221, -0.567306, -0.434237, -0.006343, 0.070535, -0.150106, -0.092002, -0.105725, -0.091017, -0.147101, -0.260687, -0.241589, -0.378416, -0.723067, 0.371705, 0.093475, 0.134955, 0.136702, 0.296348, 0.067389, 0.074994, 0.109974, 0.105636, 0.106319, 0.105334, 0.112324, 0.148884, 0.144681, 0.113655, 0.126222, 0.11347, 0.364003, 0.34494]"
CN(C(=O)n1cnc2ccccc12)c1ccccc1,"[-0.215631, -0.212217, 0.602848, -0.496298, -0.17559, 0.153084, -0.410369, 0.14676, -0.152937, -0.107218, -0.097748, -0.164684, 0.108717, 0.19846, -0.195985, -0.074558, -0.129204, -0.076529, -0.204203, 0.107266, 0.125938, 0.120565, 0.128539, 0.125906, 0.108376, 0.110762, 0.125018, 0.122904, 0.107342, 0.102797, 0.103647, 0.114241]"
COC(=O)C1=C(N)c2ccccc2C1(C#N)c1ccccc1,"[-0.123595, -0.236975, 0.573929, -0.572292, -0.33374, 0.302044, -0.571581, -0.028749, -0.111677, -0.094447, -0.077723, -0.121565, 0.039352, 0.05792, 0.283898, -0.453136, 0.061243, -0.13203, -0.087178, -0.104959, -0.08587, -0.138764, 0.100298, 0.099566, 0.10871, 0.336474, 0.336054, 0.111346, 0.111783, 0.111824, 0.120962, 0.10258, 0.103251, 0.100373, 0.101947, 0.110724]"
O=C(O)c1cccc2c1S(=O)(=O)c1c(cccc1C(=O)O)O2,"[-0.528286, 0.651387, -0.534854, -0.005702, -0.120653, -0.040218, -0.181112, 0.267601, -0.223784, 1.081381, -0.549373, -0.556777, -0.219949, 0.262552, -0.178902, -0.040596, -0.116359, -0.010729, 0.648822, -0.52549, -0.54402, -0.203336, 0.429206, 0.130881, 0.122657, 0.147752, 0.148427, 0.123436, 0.1293, 0.436739]"
Cc1nc(NCC2(C(N)=O)CCOCC2)c2c(C)csc2n1,"[-0.429925, 0.488457, -0.51828, 0.405935, -0.356384, -0.019677, 0.003073, 0.586861, -0.696341, -0.570764, -0.213166, 0.082154, -0.309354, 0.077789, -0.21847, -0.198557, 0.13815, -0.360336, -0.263595, 0.04126, 0.19311, -0.494015, 0.134931, 0.135297, 0.138473, 0.249781, 0.0848, 0.063806, 0.343635, 0.352261, 0.086229, 0.109642, 0.061, 0.049471, 0.073894, 0.023996, 0.095604, 0.097622, 0.118851, 0.13324, 0.119219, 0.160322]"
N#CC1(NC2CCCC2)CCCN(Cc2ccccc2)C1,"[-0.452741, 0.243744, 0.215395, -0.478088, 0.172557, -0.175619, -0.116847, -0.107274, -0.192691, -0.194626, -0.136472, -0.028794, -0.164592, -0.077267, 0.086225, -0.139188, -0.097226, -0.111627, -0.097837, -0.159782, -0.108148, 0.254021, 0.049019, 0.073562, 0.078661, 0.061008, 0.060451, 0.060452, 0.060414, 0.07582, 0.075773, 0.089918, 0.094684, 0.082985, 0.077978, 0.068816, 0.044683, 0.083998, 0.060236, 0.100214, 0.101323, 0.101165, 0.101723, 0.10513, 0.0906, 0.068262]"
CCC1(CC)CC(CN2CCN(C(=O)c3ccccc3)CC2)OC1=O,"[-0.325106, -0.116168, 0.017264, -0.107737, -0.331812, -0.255374, 0.193497, -0.106127, -0.193679, -0.058045, -0.032557, -0.169447, 0.475833, -0.558314, -0.02223, -0.119815, -0.088926, -0.096991, -0.089692, -0.122471, -0.048179, -0.050673, -0.31188, 0.567335, -0.52582, 0.101992, 0.103517, 0.108848, 0.078838, 0.07765, 0.077966, 0.075583, 0.103799, 0.110338, 0.103537, 0.100566, 0.100144, 0.063324, 0.088646, 0.055792, 0.093186, 0.047012, 0.085646, 0.073215, 0.112385, 0.104851, 0.101906, 0.105006, 0.115489, 0.078733, 0.087714, 0.067975, 0.053454]"
Cc1cc(Cl)c(C)c(C(=O)N2CCNCC2)c1OC(C)C,"[-0.356827, 0.074955, -0.210965, 0.080904, -0.127996, 0.088112, -0.366153, -0.170117, 0.49553, -0.532699, -0.181971, -0.048156, -0.01086, -0.444987, -0.006692, -0.055191, 0.166857, -0.291651, 0.300289, -0.398004, -0.42283, 0.120741, 0.121347, 0.124281, 0.129572, 0.125358, 0.12309, 0.125255, 0.088833, 0.068237, 0.072129, 0.062093, 0.218654, 0.076498, 0.065415, 0.079029, 0.066661, 0.021025, 0.122272, 0.119784, 0.119712, 0.124396, 0.11262, 0.131448]"
COc1ccc(Cl)c2c1c(C(C)(C)C(=O)O)c(C)n2C,"[-0.139985, -0.162251, 0.220663, -0.266422, -0.155147, 0.045079, -0.131408, 0.047035, -0.120166, -0.122605, 0.108137, -0.380568, -0.374026, 0.640953, -0.552113, -0.546624, 0.143755, -0.391945, -0.00222, -0.221097, 0.098, 0.108873, 0.098088, 0.121579, 0.122628, 0.116453, 0.106842, 0.111854, 0.106219, 0.10667, 0.115479, 0.422745, 0.127515, 0.136946, 0.126865, 0.118214, 0.108831, 0.107154]"
Brc1cc2c(cc1)N(C)C(=O)C2(O)C(F)(F)F,"[-0.132526, 0.093612, -0.134591, -0.079024, 0.144396, -0.171691, -0.104809, -0.099562, -0.206621, 0.434376, -0.468297, 0.026009, -0.495386, 0.726806, -0.240766, -0.225287, -0.226024, 0.136228, 0.131272, 0.128574, 0.130321, 0.113621, 0.116119, 0.403248]"
O=C1[C@@H](OC)[C@](O)([C@@]2(C)OC2)[C@]2(OC(C)(C)OC2)OC1,"[-0.432232, 0.432907, -0.012141, -0.244505, -0.13611, 0.120109, -0.531327, 0.232813, -0.414098, -0.292123, -0.114934, 0.357006, -0.369503, 0.553682, -0.472243, -0.457997, -0.340146, -0.049107, -0.315872, -0.073812, 0.097414, 0.085767, 0.102338, 0.094587, 0.388228, 0.12747, 0.126736, 0.128831, 0.104287, 0.106185, 0.134154, 0.1332, 0.133311, 0.128693, 0.133697, 0.138569, 0.09391, 0.089344, 0.096355, 0.116555]"
S(=O)(=O)(C(C)C)CC(=O)N1CC(n2cncc2)CCC1,"[1.09249, -0.578102, -0.596521, -0.03231, -0.357726, -0.348203, -0.443222, 0.527392, -0.533193, -0.190063, -0.087551, 0.094973, -0.019209, 0.078948, -0.415221, -0.044219, -0.140313, -0.185425, -0.146934, -0.039051, 0.09982, 0.118234, 0.129244, 0.121184, 0.122172, 0.118545, 0.132576, 0.17599, 0.178682, 0.0892, 0.102525, 0.074436, 0.119871, 0.1168, 0.131584, 0.087383, 0.094926, 0.095365, 0.08349, 0.087691, 0.083741]"
COCC[N+]1=CCN=C1c1nc2c(cnn2Cc2cccnc2)[nH]1,"[-0.133722, -0.259008, 0.028276, -0.079393, 0.081864, 0.168383, -0.079902, -0.345215, 0.227473, 0.222799, -0.415317, 0.176821, 0.081207, -0.076466, -0.252979, 0.056356, -0.080092, 0.027198, -0.080054, -0.137907, 0.09348, -0.342489, 0.044437, -0.2601, 0.109593, 0.093505, 0.088835, 0.092625, 0.066035, 0.121283, 0.126066, 0.156675, 0.171875, 0.173565, 0.148523, 0.118972, 0.104658, 0.117466, 0.126023, 0.089455, 0.084434, 0.34476]"
Cc1c(S(=O)(=O)c2ccccc2)c(N)n(C2CC2)c1C,"[-0.342862, 0.023841, -0.411932, 1.078336, -0.605116, -0.581316, -0.095246, -0.089218, -0.093588, -0.080413, -0.089202, -0.087619, 0.357896, -0.676963, -0.115028, 0.096472, -0.250104, -0.241826, 0.083723, -0.372613, 0.119293, 0.11302, 0.108452, 0.118964, 0.111938, 0.104813, 0.10865, 0.110888, 0.331174, 0.33115, 0.073586, 0.12592, 0.122874, 0.128245, 0.121463, 0.121469, 0.127339, 0.11354]"
S(C1NC(=O)n2c(c(Cc3ccc(C)cc3)nc2)N1)C,"[-0.105832, 0.294915, -0.496829, 0.666904, -0.570827, -0.180463, 0.190785, 0.060522, -0.194656, 0.096939, -0.147243, -0.15461, 0.145998, -0.376955, -0.158965, -0.152968, -0.419887, 0.116201, -0.460659, -0.351023, 0.045061, 0.33682, 0.109448, 0.096522, 0.112965, 0.109521, 0.115692, 0.120767, 0.116468, 0.110595, 0.11047, 0.122977, 0.273546, 0.154325, 0.12706, 0.136415]"
Nc1ccnc(Cl)c1I,"[-0.620492, 0.348637, -0.285703, 0.125231, -0.403614, 0.287532, -0.119865, -0.195336, -0.039269, 0.343862, 0.321991, 0.137545, 0.099481]"
ClC(Cl)(F)C(O)(C(Cl)(F)F)CC(=O)C,"[-0.126321, 0.359738, -0.080427, -0.146621, 0.108978, -0.490146, 0.522771, -0.148549, -0.1952, -0.192203, -0.336154, 0.562274, -0.474083, -0.488397, 0.391226, 0.15317, 0.131907, 0.144752, 0.163815, 0.139469]"
CCC[S+](C)CCC(O)(P(=O)(O)O)P(=O)(O)O,"[-0.320309, -0.069343, -0.226641, 0.541213, -0.43828, -0.211796, -0.142716, -0.154912, -0.494444, 1.30636, -0.782848, -0.656934, -0.667277, 1.308365, -0.783684, -0.675418, -0.659248, 0.115427, 0.109662, 0.109049, 0.08519, 0.082593, 0.146037, 0.134428, 0.188263, 0.195048, 0.183767, 0.146069, 0.160764, 0.107015, 0.103718, 0.40669, 0.460038, 0.454427, 0.474342, 0.465382]"
CCc1ncnc(NCc2cnn(C)c2N)c1F,"[-0.318382, -0.128914, 0.188051, -0.453862, 0.251539, -0.457267, 0.30832, -0.36339, 0.046116, -0.195368, -0.050872, -0.376254, 0.113749, -0.23307, 0.257569, -0.66191, 0.032011, -0.119354, 0.10112, 0.106687, 0.108361, 0.08606, 0.094762, 0.077731, 0.298946, 0.067695, 0.078276, 0.124678, 0.139322, 0.113409, 0.108495, 0.326456, 0.32929]"
Fc1c(=O)n(C(=O)c2ccccc2)c(=O)n(C(=O)CC)c1,"[-0.113059, 0.071834, 0.453306, -0.4676, -0.334323, 0.551456, -0.421919, -0.045227, -0.085383, -0.092341, -0.075309, -0.086834, -0.101225, 0.624962, -0.51265, -0.22454, 0.577599, -0.430667, -0.234021, -0.302875, -0.048346, 0.119298, 0.112983, 0.106918, 0.109835, 0.112314, 0.118839, 0.129402, 0.113687, 0.110833, 0.112674, 0.150378]"
CNS(=O)(=O)c1csc(Br)c1,"[-0.151686, -0.515376, 1.172126, -0.587785, -0.563191, -0.107652, -0.164196, 0.15497, 0.009549, -0.035345, -0.161675, 0.105093, 0.087573, 0.111517, 0.31783, 0.17541, 0.152838]"
N#CC1(C(=O)N2CCC(C(N)=O)c3ccccc32)CCCCC1,"[-0.452934, 0.299275, 0.012163, 0.467228, -0.503781, -0.198975, -0.02762, -0.171206, -0.128346, 0.61683, -0.710616, -0.567594, 0.005995, -0.144402, -0.102628, -0.094283, -0.157164, 0.143458, -0.171271, -0.12323, -0.126566, -0.120784, -0.173143, 0.076894, 0.083793, 0.101103, 0.091647, 0.09141, 0.343682, 0.349632, 0.098934, 0.106602, 0.109185, 0.131683, 0.092141, 0.102184, 0.08225, 0.078136, 0.073984, 0.070276, 0.079445, 0.076184, 0.098242, 0.092186]"
COc1ccc2oc(C)c(-c3nc(C4CC4)no3)c2c1,"[-0.131411, -0.214193, 0.25434, -0.234754, -0.162717, 0.166424, -0.200944, 0.340518, -0.419927, -0.229386, 0.408593, -0.508772, 0.331972, -0.076926, -0.21253, -0.211203, -0.311555, -0.084153, 0.013404, -0.248179, 0.095128, 0.095656, 0.109733, 0.12147, 0.138211, 0.1459, 0.150397, 0.14859, 0.116004, 0.118821, 0.11865, 0.1186, 0.119258, 0.134982]"
O=C(NOC)c1c(=O)c2c(n(CC)c1)cc(-c1ccncc1)cc2,"[-0.541527, 0.545461, -0.301045, -0.134881, -0.166169, -0.244407, 0.398061, -0.522922, -0.111122, 0.172416, -0.046119, 0.015722, -0.356934, 0.04492, -0.238629, 0.094985, 0.106083, -0.190272, 0.100486, -0.354537, 0.097113, -0.190175, -0.157411, -0.063961, 0.292022, 0.094055, 0.104708, 0.114707, 0.091242, 0.0869, 0.119119, 0.122896, 0.113438, 0.121614, 0.118752, 0.12373, 0.088971, 0.089475, 0.12447, 0.120426, 0.118337]"
CCCn1c(NC(=O)C(C)Sc2nncn2C)nc2ccccc12,"[-0.32339, -0.110713, -0.006155, -0.118676, 0.442521, -0.473605, 0.538598, -0.497667, -0.05216, -0.345734, -0.044924, 0.167848, -0.289788, -0.258678, 0.046355, 0.026926, -0.224765, -0.522688, 0.156145, -0.159302, -0.123602, -0.109488, -0.183881, 0.082705, 0.097587, 0.105345, 0.100749, 0.087233, 0.070571, 0.083726, 0.07654, 0.292666, 0.117943, 0.124504, 0.133054, 0.122381, 0.141286, 0.125194, 0.13699, 0.122114, 0.120253, 0.104333, 0.104189, 0.11746]"
Cc1ncn(Cc2ccc(S(N)(=O)=O)cc2)c1C#N,"[-0.38931, 0.244122, -0.438925, 0.112133, -0.00331, -0.082026, 0.09163, -0.129534, -0.065614, -0.11622, 1.23197, -0.821028, -0.591263, -0.588756, -0.072524, -0.134367, -0.060063, 0.266656, -0.435093, 0.141078, 0.137148, 0.135672, 0.126835, 0.108145, 0.116961, 0.122011, 0.127224, 0.358067, 0.362077, 0.126863, 0.11944]"
N#Cc1nccnc1-c1cc(Br)cs1,"[-0.38932, 0.251614, 0.115544, -0.267375, 0.057076, 0.080367, -0.281317, 0.175649, -0.050302, -0.165738, 0.096206, -0.092423, -0.221723, 0.143902, 0.111806, 0.110822, 0.14805, 0.177163]"
COc1cc(C(C)=O)ccc1SCc1cnn(C)c1,"[-0.130629, -0.189601, 0.224529, -0.256297, -0.016789, 0.525378, -0.468918, -0.493136, -0.134242, -0.107918, -0.038981, -0.111287, -0.162426, 0.002014, -0.07103, -0.34617, 0.22585, -0.254179, -0.159058, 0.112302, 0.101519, 0.09933, 0.118865, 0.145483, 0.153155, 0.140825, 0.113585, 0.116493, 0.105678, 0.115926, 0.128227, 0.121151, 0.12911, 0.123306, 0.137935]"
c1cncc(O[C@@H]2[C@H]3CC[C@@H]2N([C@@H]2CCOC2)C3)c1,"[-0.116585, 0.039776, -0.324613, -0.017038, 0.225564, -0.246352, 0.127169, -0.07224, -0.148214, -0.189101, 0.044401, -0.259427, 0.090301, -0.212807, 0.076335, -0.309348, 0.013603, -0.05379, -0.199371, 0.11902, 0.082465, 0.106789, 0.060331, 0.079635, 0.07825, 0.078531, 0.08309, 0.08005, 0.070212, 0.029582, 0.094952, 0.084659, 0.05679, 0.044366, 0.054676, 0.066656, 0.060715, 0.072825, 0.128143]"
Fc1cccc(Br)c1C1CCNCC1,"[-0.152914, 0.257158, -0.229785, -0.056647, -0.169409, 0.082751, -0.096882, -0.083917, 0.031845, -0.173726, 0.027704, -0.444878, 0.03154, -0.191067, 0.141183, 0.119271, 0.120338, 0.061225, 0.075345, 0.080845, 0.057186, 0.02166, 0.238677, 0.057711, 0.037296, 0.070174, 0.087314]"
S(=O)(=O)(NCCSC(C)(C)C)c1ccccc1,"[1.160795, -0.584934, -0.577153, -0.552231, 0.03533, -0.165771, -0.215633, 0.28313, -0.382008, -0.394621, -0.398041, -0.107654, -0.081581, -0.087447, -0.06855, -0.086287, -0.08407, 0.325541, 0.080802, 0.075061, 0.096222, 0.102198, 0.115694, 0.119544, 0.115698, 0.112487, 0.113249, 0.115994, 0.115884, 0.11357, 0.117246, 0.121968, 0.116248, 0.108755, 0.115895, 0.124673]"
N#CC(c1nc2c(n1CCC#N)cccc2)(CCC#N)CCC#N,"[-0.408549, 0.277227, 0.059633, 0.239376, -0.449209, 0.151323, 0.082042, -0.092684, -0.015541, -0.196088, 0.333885, -0.455681, -0.184317, -0.090553, -0.113041, -0.146491, -0.170867, -0.1593, 0.341668, -0.4632, -0.172077, -0.161083, 0.337701, -0.463809, 0.106216, 0.091264, 0.142751, 0.137697, 0.118406, 0.109636, 0.110667, 0.127381, 0.118558, 0.092717, 0.137033, 0.132233, 0.106248, 0.118308, 0.144778, 0.125739]"
CCOc1ccccc1-n1c(=O)[nH]c2c(sc3ncccc23)c1=O,"[-0.379611, 0.12144, -0.25192, 0.20997, -0.225416, -0.065402, -0.128401, -0.133008, 0.079735, -0.265627, 0.645285, -0.567359, -0.402811, 0.217469, -0.242501, 0.069178, 0.165151, -0.346697, 0.120591, -0.15768, -0.050242, -0.06789, 0.525876, -0.503588, 0.108556, 0.126405, 0.117819, 0.069798, 0.054309, 0.125654, 0.108403, 0.109172, 0.129159, 0.335907, 0.096066, 0.12802, 0.124189]"
O=P(O)(O)C(F)(F)c1ccc2ccccc2c1,"[-0.777142, 1.240263, -0.664371, -0.670094, 0.254235, -0.175933, -0.192031, -0.046295, -0.118296, -0.128826, 0.068574, -0.151335, -0.091954, -0.09831, -0.14764, 0.071343, -0.151229, 0.4661, 0.472208, 0.118129, 0.124234, 0.119544, 0.114857, 0.11579, 0.121, 0.127179]"
CCOc1cccc2c1C(NC)CC(CC)(CC)O2,"[-0.371729, 0.113281, -0.23602, 0.243972, -0.289591, -0.053835, -0.264554, 0.258071, -0.212014, 0.164439, -0.411982, -0.184941, -0.286238, 0.291063, -0.16642, -0.319977, -0.16116, -0.31962, -0.283283, 0.110373, 0.118619, 0.117836, 0.057772, 0.065436, 0.118302, 0.101823, 0.126368, 0.049806, 0.235217, 0.090988, 0.089881, 0.064523, 0.102314, 0.095589, 0.084264, 0.082819, 0.101969, 0.100016, 0.105006, 0.080751, 0.084244, 0.10433, 0.100806, 0.101485]"
C=CCN(C(=O)OC(C)(C)C)[C@@](C#CC)(C(=O)O)C(F)(F)F,"[-0.343104, -0.039352, -0.011426, -0.261157, 0.664878, -0.562378, -0.346049, 0.453749, -0.434685, -0.421133, -0.438535, 0.007171, -0.215821, 0.065294, -0.299865, 0.63184, -0.514701, -0.503539, 0.732986, -0.244187, -0.224856, -0.229619, 0.130983, 0.137569, 0.098202, 0.094644, 0.086901, 0.128098, 0.130066, 0.123297, 0.121833, 0.122234, 0.122159, 0.123272, 0.130626, 0.125361, 0.138975, 0.14445, 0.142114, 0.433705]"
Cc1nc2sccn2c1C1NC(N)=Nc2nc3ccccc3n21,"[-0.373943, 0.227307, -0.479683, 0.204958, 0.080413, -0.225673, -0.034289, -0.013153, -0.111461, 0.282797, -0.482482, 0.620209, -0.675828, -0.622887, 0.477504, -0.537778, 0.161302, -0.165837, -0.122783, -0.111241, -0.188922, 0.096792, -0.225951, 0.122347, 0.132271, 0.137946, 0.174264, 0.142202, 0.060086, 0.317042, 0.355523, 0.347835, 0.120251, 0.101056, 0.101036, 0.108772]"
N#Cc1cccc(Cl)c1NCC(O)C1CCOCC1,"[-0.449979, 0.283444, -0.057711, -0.093367, -0.122539, -0.1161, 0.044364, -0.096549, 0.167623, -0.355139, -0.075829, 0.200392, -0.556998, -0.031884, -0.198344, 0.072782, -0.311487, 0.076831, -0.197025, 0.121864, 0.121034, 0.128456, 0.267886, 0.074078, 0.065981, 0.059879, 0.384808, 0.062372, 0.086888, 0.079524, 0.059482, 0.038168, 0.03916, 0.063991, 0.080877, 0.083067]"
Cn1ccnc(Sc2ncc(C(C)(C)C)s2)c1=O,"[-0.238491, 0.03521, 0.008269, -0.041726, -0.252409, 0.055537, -0.02369, 0.125064, -0.35023, -0.027774, -0.040063, 0.252762, -0.383288, -0.38645, -0.386887, 0.015891, 0.400351, -0.537351, 0.141906, 0.125872, 0.125785, 0.127105, 0.117465, 0.117843, 0.113392, 0.113055, 0.1173, 0.112489, 0.115365, 0.109413, 0.109923, 0.113767, 0.114594]"
CC(C)Cc1nnc2sc(C3COCCO3)nn12,"[-0.366474, 0.138918, -0.367623, -0.236316, 0.253627, -0.303316, -0.294653, 0.154629, 0.052936, 0.105893, 0.120442, -0.007837, -0.267376, 0.021802, 0.024711, -0.282412, -0.228563, 0.046162, 0.104006, 0.099658, 0.10788, 0.049965, 0.106937, 0.104901, 0.106004, 0.108671, 0.115224, 0.089123, 0.097512, 0.065434, 0.059721, 0.075828, 0.093733, 0.050854]"
O=C(O)c1c2c(nn1Cc1ccccc1)CCS2,"[-0.554126, 0.630954, -0.524407, -0.104325, -0.090873, 0.14561, -0.330291, 0.160291, -0.100151, 0.075069, -0.141346, -0.092296, -0.105377, -0.097647, -0.14245, -0.146209, -0.11833, -0.050332, 0.424461, 0.105826, 0.108863, 0.103861, 0.102138, 0.102965, 0.104171, 0.114937, 0.104068, 0.104128, 0.105528, 0.105291]"
O=C1NCc2c(-c3ccccc3)ccc(I)c21,"[-0.563287, 0.539804, -0.416136, -0.016566, 0.036062, 0.017195, 0.065148, -0.140951, -0.091094, -0.104429, -0.090587, -0.146135, -0.102117, -0.125267, 0.058344, -0.079953, -0.118924, 0.319963, 0.092381, 0.089595, 0.108265, 0.106489, 0.105462, 0.106103, 0.111023, 0.118649, 0.120964]"
O=C(O)CCc1ocnc1-c1ccc(Cl)s1,"[-0.561571, 0.707526, -0.566707, -0.274162, -0.168173, 0.173169, -0.180243, 0.212054, -0.403462, 0.046859, -0.002045, -0.148977, -0.183577, 0.04644, -0.067278, 0.063434, 0.423505, 0.135593, 0.134496, 0.107713, 0.107547, 0.123555, 0.127808, 0.146494]"
O=C(NC)/C=C/C(=C/[C@H](C(=O)c1ccc(N(C)C)cc1)C)C,"[-0.614312, 0.559965, -0.386058, -0.167245, -0.261371, -0.046506, 0.118303, -0.172095, -0.030631, 0.415474, -0.482205, -0.090887, -0.064283, -0.213729, 0.204185, -0.069131, -0.226683, -0.224989, -0.22147, -0.084568, -0.342721, -0.361945, 0.304554, 0.111831, 0.089233, 0.095844, 0.120691, 0.109091, 0.093036, 0.069087, 0.107233, 0.113909, 0.095311, 0.115375, 0.105033, 0.105189, 0.11462, 0.09412, 0.114196, 0.108311, 0.11451, 0.106041, 0.118515, 0.120843, 0.120238, 0.116093]"
Clc1c(=O)[nH]c(=O)n(C2SC(O)C(O)C2O)c1,"[-0.074924, -0.081599, 0.539074, -0.529258, -0.45794, 0.636764, -0.566664, -0.137618, 0.057862, -0.205918, 0.186427, -0.556101, 0.14729, -0.565979, 0.160311, -0.546009, 0.012244, 0.353756, 0.117537, 0.063175, 0.402433, 0.071307, 0.388617, 0.067147, 0.387109, 0.130958]"
Cc1cc(CNC(C)c2ccncc2)c(C)n1-c1ccnn1C(C)C,"[-0.38452, 0.176229, -0.336154, -0.056613, 0.007606, -0.44376, 0.155553, -0.375877, 0.104718, -0.182189, 0.093553, -0.364886, 0.096757, -0.207216, 0.11537, -0.376788, -0.122073, 0.189853, -0.303893, -0.010047, -0.306806, 0.063067, 0.200119, -0.383234, -0.388322, 0.114514, 0.137532, 0.119131, 0.14118, 0.070578, 0.040989, 0.229089, 0.030362, 0.119134, 0.117159, 0.113464, 0.111595, 0.082135, 0.08054, 0.118077, 0.110772, 0.133236, 0.122471, 0.156901, 0.119334, 0.059447, 0.119056, 0.111568, 0.122806, 0.124962, 0.118761, 0.114759]"
Cc1occc1C(=O)NCC(C)(CC(C)C)NC(=O)c1ccoc1C,"[-0.408956, 0.26925, -0.163555, 0.029055, -0.220887, -0.199544, 0.571403, -0.589291, -0.393926, -0.064945, 0.29239, -0.411662, -0.254833, 0.139313, -0.368732, -0.356002, -0.473773, 0.59399, -0.600893, -0.181214, -0.213032, 0.013404, -0.169439, 0.264112, -0.404717, 0.134018, 0.146053, 0.145493, 0.11992, 0.152351, 0.304307, 0.085338, 0.084871, 0.112718, 0.125027, 0.105234, 0.085451, 0.073994, 0.026797, 0.102127, 0.107022, 0.099353, 0.100321, 0.104568, 0.101777, 0.300831, 0.149861, 0.119625, 0.138569, 0.145639, 0.131222]"
C[C@H]1C[C@H]2C[C@](c3cccc(O)c3)(CCN2CCc2ccccc2)C1,"[-0.364777, 0.103465, -0.222059, 0.131329, -0.231636, 0.122097, 0.093855, -0.201449, -0.068144, -0.244375, 0.334562, -0.507521, -0.313694, -0.199786, -0.013083, -0.256609, -0.025051, -0.195294, 0.113132, -0.162354, -0.095995, -0.116369, -0.095553, -0.162018, -0.212024, 0.100504, 0.104832, 0.101035, 0.039631, 0.074951, 0.074554, 0.036203, 0.08834, 0.087847, 0.103761, 0.102886, 0.128186, 0.397083, 0.121651, 0.076789, 0.08419, 0.048012, 0.07055, 0.072373, 0.044339, 0.085066, 0.084806, 0.106075, 0.100957, 0.098878, 0.100426, 0.107719, 0.071051, 0.076657]"
O=c1n(CCC2OCCO2)nc(C2CC2)n1-c1ccccc1,"[-0.563453, 0.534233, -0.050459, -0.016021, -0.265827, 0.368017, -0.333092, 0.035949, 0.036431, -0.343892, -0.395354, 0.281343, -0.074697, -0.214812, -0.218896, -0.248528, 0.201899, -0.160495, -0.080424, -0.095329, -0.080421, -0.159785, 0.087751, 0.090768, 0.10211, 0.104508, 0.035972, 0.059576, 0.075391, 0.060133, 0.071688, 0.114804, 0.120346, 0.10887, 0.120514, 0.108763, 0.125371, 0.110244, 0.109292, 0.110477, 0.127034]"
Oc1ccc(-c2cncnc2)cc1CNCC1CC2C=CC1C21CC1,"[-0.494367, 0.282005, -0.245316, -0.114198, 0.029062, -0.017377, 0.091706, -0.370937, 0.237693, -0.370304, 0.094323, -0.174715, -0.021296, -0.009268, -0.426949, -0.020087, -0.007735, -0.189621, -0.01752, -0.158014, -0.15356, -0.055937, 0.119357, -0.267892, -0.273507, 0.409554, 0.127869, 0.111326, 0.100181, 0.08749, 0.096246, 0.11367, 0.077965, 0.047062, 0.224924, 0.042343, 0.064583, 0.05307, 0.077086, 0.078429, 0.075457, 0.109302, 0.111314, 0.0813, 0.110452, 0.111266, 0.111787, 0.111776]"
COc1cc(C2C(C(=O)O)C2(C)C)cc(OC)c1OC,"[-0.131277, -0.196219, 0.18104, -0.303075, 0.132211, -0.114255, -0.264268, 0.69546, -0.590289, -0.554833, 0.229667, -0.387217, -0.378736, -0.2972, 0.177966, -0.201215, -0.127328, -0.002065, -0.216227, -0.140955, 0.089245, 0.098474, 0.10132, 0.130652, 0.107746, 0.131584, 0.424411, 0.111772, 0.116602, 0.112416, 0.114492, 0.116047, 0.114717, 0.133888, 0.097375, 0.088038, 0.101511, 0.107542, 0.095158, 0.095826]"
CCOC(=O)C1(CO)NC(=O)CC1c1cccnc1,"[-0.365155, 0.125973, -0.27318, 0.543801, -0.519392, 0.067151, 0.036263, -0.513414, -0.458329, 0.604343, -0.586994, -0.295589, -0.033601, 0.026709, -0.091804, -0.141239, 0.086406, -0.341933, 0.040904, 0.118348, 0.120773, 0.113546, 0.075792, 0.065476, 0.070505, 0.07763, 0.373286, 0.319485, 0.136773, 0.126282, 0.084884, 0.113282, 0.118926, 0.085574, 0.088517]"
CCNCC(C)Oc1c(F)c(F)c(F)c(F)c1F,"[-0.355045, 0.067803, -0.444819, -0.0661, 0.229161, -0.416028, -0.2633, 0.059692, 0.095843, -0.094883, 0.076179, -0.095027, 0.089926, -0.093107, 0.075181, -0.094755, 0.093971, -0.088454, 0.107132, 0.108492, 0.100111, 0.060516, 0.025681, 0.243792, 0.078106, 0.07373, 0.047092, 0.123238, 0.119235, 0.136637]"
NCC1c2cc(C(F)(F)F)ccc2NCC12CC2,"[-0.661456, 0.060082, -0.053213, -0.025959, -0.126651, -0.193725, 0.768998, -0.252746, -0.266469, -0.265889, -0.07954, -0.22072, 0.211215, -0.3792, -0.024889, 0.099965, -0.255194, -0.26964, 0.279209, 0.273948, 0.039271, 0.064052, 0.071043, 0.104437, 0.113495, 0.120102, 0.292097, 0.055764, 0.085601, 0.102247, 0.110114, 0.111001, 0.112652]"
Nc1ccc(Oc2ncnc3[nH]cnc23)cc1Cl,"[-0.66499, 0.240648, -0.195859, -0.187726, 0.228047, -0.221537, 0.404313, -0.469082, 0.277044, -0.468176, 0.320653, -0.330917, 0.199481, -0.396293, -0.046471, -0.241262, 0.042737, -0.114038, 0.334992, 0.322124, 0.127153, 0.138107, 0.08478, 0.350028, 0.116256, 0.149988]"
O=C(c1nnc(C(=O)N2CCCCC2)nn1)N1CCCCC1,"[-0.520294, 0.410009, 0.19831, -0.146487, -0.147158, 0.196645, 0.420368, -0.522915, -0.146864, -0.024974, -0.141185, -0.120342, -0.142358, -0.017636, -0.14876, -0.148852, -0.131805, -0.014344, -0.147271, -0.120564, -0.142417, -0.029151, 0.071732, 0.079827, 0.091084, 0.079495, 0.070978, 0.069641, 0.078398, 0.08435, 0.074028, 0.095287, 0.072149, 0.093001, 0.07999, 0.085133, 0.069674, 0.070727, 0.091197, 0.080297, 0.079316, 0.071745]"
O=C(NN)NCCCCC(=O)Nc1ccccc1,"[-0.631408, 0.639453, -0.314746, -0.523657, -0.485756, 0.039594, -0.151199, -0.103543, -0.279541, 0.581411, -0.521153, -0.446755, 0.249083, -0.216753, -0.079031, -0.132223, -0.077679, -0.206556, 0.267917, 0.282165, 0.273781, 0.309257, 0.056242, 0.060714, 0.081143, 0.080378, 0.078258, 0.076916, 0.112141, 0.112884, 0.312885, 0.118454, 0.10235, 0.102701, 0.105312, 0.12696]"
Clc1ccc(N=C2SC/C(=C\C(=O)OC)N2CC)cc1,"[-0.152031, 0.136141, -0.144902, -0.17049, 0.23786, -0.43156, 0.289775, -0.068664, -0.208003, 0.283155, -0.459036, 0.613743, -0.555544, -0.264911, -0.125812, -0.124982, 0.041702, -0.348788, -0.169883, -0.146142, 0.126722, 0.127625, 0.145833, 0.146541, 0.14597, 0.10014, 0.108207, 0.099914, 0.086265, 0.080604, 0.115545, 0.121191, 0.108606, 0.128008, 0.127201]"
N#Cc1ccc(S(=O)(=O)Nc2c(F)cc(Cl)cc2Cl)cn1,"[-0.383373, 0.251571, 0.222259, -0.134508, -0.007807, -0.141539, 1.162257, -0.547782, -0.550206, -0.557102, 0.049229, 0.257503, -0.126479, -0.287275, 0.200741, -0.098994, -0.236782, 0.117043, -0.072245, 0.116858, -0.308012, 0.153508, 0.143847, 0.337905, 0.167745, 0.153457, 0.118183]"
CCC(=O)c1sc(Nc2ccc(OC)cc2)nc1N,"[-0.309105, -0.189244, 0.445334, -0.518621, -0.351082, -0.044858, 0.359093, -0.371083, 0.178118, -0.149012, -0.229932, 0.263351, -0.212838, -0.136223, -0.197985, -0.148655, -0.541609, 0.464793, -0.630156, 0.10124, 0.097754, 0.100986, 0.09738, 0.096468, 0.324681, 0.129413, 0.124606, 0.098948, 0.112168, 0.097845, 0.133487, 0.123155, 0.344243, 0.337341]"
CC(C)Cc1csc(NC(=O)C(C)C)c1C(=O)O,"[-0.364237, 0.135696, -0.364523, -0.198596, 0.10276, -0.269619, 0.070155, 0.187371, -0.397848, 0.553227, -0.522156, -0.006, -0.350414, -0.345238, -0.289506, 0.662811, -0.535436, -0.527071, 0.105263, 0.10562, 0.1038, 0.046082, 0.105372, 0.106072, 0.100178, 0.096522, 0.081644, 0.156085, 0.313425, 0.072603, 0.12102, 0.119627, 0.100435, 0.111203, 0.110918, 0.111342, 0.391413]"
S1(=O)(=O)c2c(cc(C)c(C(=O)N=C(N)N)c2)[C@@H](OC)C1(C)C,"[1.036529, -0.570031, -0.578981, -0.145193, 0.04113, -0.18313, 0.173305, -0.377805, -0.079855, 0.583669, -0.560803, -0.678499, 0.707798, -0.703951, -0.716543, -0.083097, 0.097881, -0.233478, -0.140166, 0.039037, -0.376805, -0.381711, 0.123771, 0.127446, 0.120684, 0.118756, 0.357363, 0.351503, 0.353705, 0.35659, 0.126197, 0.068133, 0.106076, 0.084337, 0.087434, 0.126293, 0.12763, 0.120428, 0.123167, 0.123604, 0.127584]"
Cc1c(N2CCN(C(=O)c3ccco3)CC2)c(=O)n(C)c(=O)n1C,"[-0.390536, 0.2275, -0.14413, -0.175323, -0.044129, -0.062245, -0.163964, 0.425544, -0.564577, 0.076132, -0.18266, -0.199789, 0.04081, -0.125494, -0.033224, -0.049658, 0.443487, -0.506363, -0.179139, -0.199377, 0.561074, -0.572759, -0.12715, -0.21316, 0.137547, 0.132698, 0.138352, 0.056836, 0.08836, 0.075436, 0.080761, 0.157225, 0.146274, 0.124079, 0.100541, 0.07283, 0.069495, 0.067753, 0.112744, 0.120835, 0.118649, 0.131858, 0.113684, 0.113171]"
O=C1C(C(=O)CCC)C(=O)CC(C)(C)C1c1onc(C)c1,"[-0.420079, 0.488601, -0.367234, 0.515032, -0.441146, -0.273437, -0.0573, -0.326775, 0.508012, -0.451771, -0.338348, 0.25621, -0.40339, -0.396526, -0.239898, 0.24469, -0.082345, -0.302991, 0.275473, -0.382162, -0.344835, 0.170075, 0.089132, 0.132536, 0.069436, 0.075928, 0.09954, 0.102717, 0.102211, 0.133003, 0.131019, 0.116821, 0.109507, 0.128192, 0.11991, 0.122473, 0.121613, 0.135534, 0.134983, 0.136598, 0.137735, 0.171256]"
CC1Cc2sc(Br)cc2C(=O)CN1C,"[-0.400247, 0.168147, -0.218447, 0.055463, 0.052991, 0.004565, -0.05595, -0.176696, -0.093714, 0.464044, -0.464874, -0.15087, -0.185838, -0.226179, 0.107129, 0.122503, 0.117144, 0.055497, 0.105527, 0.104494, 0.149419, 0.079538, 0.102657, 0.099803, 0.103976, 0.079916]"
CC1=NC(c2ccc(F)cc2)=CC1C(=O)N1CCCC(C)C1,"[-0.418383, 0.361898, -0.430123, 0.176465, 0.017798, -0.08328, -0.233169, 0.304221, -0.169472, -0.233465, -0.091826, -0.250846, -0.175919, 0.491827, -0.566579, -0.1678, -0.024019, -0.140363, -0.161072, 0.065716, -0.364412, -0.055027, 0.136706, 0.143613, 0.136386, 0.108456, 0.143412, 0.142041, 0.111556, 0.127984, 0.121817, 0.064028, 0.073641, 0.078823, 0.085065, 0.075336, 0.069866, 0.050714, 0.108035, 0.105679, 0.105309, 0.090344, 0.069019]"
NC(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1,"[-0.683183, 0.563617, -0.559509, 0.180206, -0.452468, 0.266638, -0.077809, -0.126611, -0.110352, -0.178399, 0.11776, 0.080474, 0.181601, -0.189093, -0.037051, -0.23678, 0.323316, -0.157627, -0.290493, -0.287088, 0.364757, 0.336833, 0.131112, 0.132681, 0.157397, 0.123583, 0.118567, 0.145916, 0.162006]"
CCOC(=O)C1=C(C)C(NC(=O)Nc2ccccn2)=NC1C,"[-0.364798, 0.120484, -0.2787, 0.585959, -0.54245, -0.183263, 0.082095, -0.368297, 0.346873, -0.474754, 0.705659, -0.536329, -0.485804, 0.40279, -0.241213, -0.020984, -0.187567, 0.109582, -0.435634, -0.455873, 0.175676, -0.366298, 0.115512, 0.11635, 0.116557, 0.066189, 0.064209, 0.137671, 0.13071, 0.13009, 0.325577, 0.318311, 0.142076, 0.114928, 0.118023, 0.087256, 0.081058, 0.120546, 0.112351, 0.115429]"
Clc1ccc(-c2c(N)nc(N)nc2[C@H](O)[C@H](O)CO)cc1,"[-0.145163, 0.153191, -0.167875, -0.126557, 0.086212, -0.244336, 0.461542, -0.650124, -0.5974, 0.615245, -0.692579, -0.562128, 0.217113, 0.139276, -0.530749, 0.161468, -0.568662, 0.049462, -0.542405, -0.100313, -0.158355, 0.130067, 0.118396, 0.326712, 0.344919, 0.356317, 0.347281, 0.060919, 0.384469, 0.026733, 0.368054, 0.051389, 0.079685, 0.363446, 0.117445, 0.127307]"
Cc1ocnc1CSc1ncnc2sc3c(c12)CCC3,"[-0.399104, 0.209093, -0.190707, 0.207517, -0.423421, 0.076511, -0.170611, -0.052582, 0.211285, -0.402935, 0.258133, -0.404785, 0.184113, 0.013524, -7e-05, 0.012853, -0.108834, -0.151547, -0.102593, -0.144429, 0.144536, 0.143609, 0.136519, 0.120422, 0.120243, 0.131867, 0.083301, 0.083705, 0.082075, 0.07558, 0.077314, 0.089692, 0.089728]"
COC(=O)c1ccccc1Sc1nc2sccn2c1C#N,"[-0.117397, -0.252356, 0.571985, -0.506043, -0.07967, -0.098542, -0.080258, -0.079459, -0.115492, 0.05574, -0.06753, 0.121491, -0.421147, 0.224004, 0.109767, -0.220315, -0.008349, 0.007684, 0.001593, 0.266626, -0.424255, 0.105797, 0.102581, 0.108922, 0.118979, 0.11279, 0.112882, 0.118035, 0.180628, 0.151309]"
FC(F)(F)C(F)(F)C(=O)/C=C/NCc1cnccc1,"[-0.214091, 0.639359, -0.220675, -0.216928, 0.281588, -0.177933, -0.176128, 0.330124, -0.465148, -0.394582, 0.177957, -0.271057, -0.028473, 0.022115, 0.047653, -0.334847, 0.089574, -0.139421, -0.099708, 0.136971, 0.108491, 0.298831, 0.10062, 0.089502, 0.089877, 0.087685, 0.121864, 0.116782]"
NS(=O)(=O)c1c(Br)cc(F)cc1Br,"[-0.771974, 1.242046, -0.590612, -0.580791, -0.220378, 0.160458, -0.073617, -0.270439, 0.362646, -0.141589, -0.269605, 0.156859, -0.053939, 0.357249, 0.362512, 0.165662, 0.165514]"
CCOC(=O)c1n[nH]cc1C1CC(NC(C)=O)CC(CC(C)C)O1,"[-0.363184, 0.123492, -0.280439, 0.57615, -0.536444, -0.028884, -0.276301, -0.070932, -0.061869, -0.06063, 0.198256, -0.269715, 0.200908, -0.454952, 0.628676, -0.48828, -0.583741, -0.27122, 0.202061, -0.219874, 0.135069, -0.364697, -0.368046, -0.340929, 0.117061, 0.115538, 0.11367, 0.066141, 0.066096, 0.311826, 0.140848, 0.040202, 0.095658, 0.102715, 0.051112, 0.292179, 0.133446, 0.149468, 0.148186, 0.105908, 0.090544, 0.023821, 0.081571, 0.088352, 0.036695, 0.099271, 0.098099, 0.104467, 0.100012, 0.10416, 0.098478]"
O1c2c(cccc2)CCC[C@]12O[C@@H](CCO)C[C@@H](O)[C@@H]2O,"[-0.34339, 0.223594, 0.008614, -0.143793, -0.118021, -0.090485, -0.20231, -0.150261, -0.109885, -0.243616, 0.385009, -0.359379, 0.212716, -0.215599, 0.129164, -0.555565, -0.264801, 0.196189, -0.567199, 0.052886, -0.539897, 0.10959, 0.102373, 0.104607, 0.122418, 0.08543, 0.085258, 0.075582, 0.071312, 0.102707, 0.102679, 0.026237, 0.094486, 0.095358, 0.036933, 0.03976, 0.366736, 0.103765, 0.102822, 0.037465, 0.37081, 0.081047, 0.378654]"
Clc1ccn2ccnc2c1I,"[-0.088186, 0.138325, -0.214455, 0.021682, 0.058164, -0.159393, 0.014761, -0.447846, 0.265356, -0.115702, -0.012257, 0.148172, 0.127995, 0.139859, 0.123525]"
Fc1c(N2C(=O)CCC2)cc(Cc2n[nH]c(=O)c3c2NCCC3)cc1,"[-0.152467, 0.200077, 0.082369, -0.168426, 0.529135, -0.544692, -0.263405, -0.130806, -0.021479, -0.224144, 0.108389, -0.215485, 0.107057, -0.196762, -0.228297, 0.464759, -0.598739, -0.164843, 0.144648, -0.359256, 0.026874, -0.153462, -0.1223, -0.130664, -0.22146, 0.11896, 0.119416, 0.083806, 0.087621, 0.079144, 0.071525, 0.131652, 0.103806, 0.10212, 0.312877, 0.286756, 0.061064, 0.072703, 0.088967, 0.084067, 0.090667, 0.083779, 0.112679, 0.14177]"
CCOC(=O)Nc1nc(F)ccc1I,"[-0.365318, 0.126483, -0.329855, 0.73613, -0.555037, -0.471002, 0.405656, -0.442266, 0.466373, -0.164671, -0.287527, -0.015317, -0.125847, -0.049617, 0.118363, 0.115116, 0.114898, 0.067388, 0.066507, 0.305473, 0.155648, 0.128422]"
Cc1n[nH]c(C)c1S(=O)(=O)N(C)C(C#N)c1cccs1,"[-0.391138, 0.273006, -0.32663, -0.151084, 0.300792, -0.412832, -0.38454, 1.159459, -0.561375, -0.570728, -0.311367, -0.21058, 0.089154, 0.259538, -0.410259, -0.036212, -0.153642, -0.111567, -0.180374, 0.096896, 0.14119, 0.136658, 0.123101, 0.325097, 0.14571, 0.151875, 0.137652, 0.126158, 0.10189, 0.112525, 0.112064, 0.136633, 0.126621, 0.156309]"
CCc1c(C(=O)O)sc(=O)n1C1CCN(C)CC1,"[-0.310651, -0.150094, 0.225064, -0.283622, 0.66457, -0.569499, -0.545173, -0.013556, 0.427292, -0.475656, -0.154411, 0.148071, -0.211376, -0.014266, -0.184243, -0.233075, -0.015134, -0.207059, 0.10236, 0.113212, 0.1138, 0.098103, 0.11571, 0.423742, 0.062353, 0.098233, 0.098842, 0.053599, 0.053206, 0.075222, 0.097977, 0.099397, 0.07495, 0.045206, 0.079542, 0.097362]"
CC1(C(=O)O)CCCC2(C)C1CC(O)C13CC(CCC21)C1(C)OC31,"[-0.372386, 0.038568, 0.643326, -0.554467, -0.53678, -0.170719, -0.112633, -0.184752, 0.137882, -0.387653, -0.05498, -0.247781, 0.215803, -0.566135, 0.017935, -0.214839, -0.048039, -0.133639, -0.150482, -0.04792, 0.262469, -0.412337, -0.309158, 0.014457, 0.118435, 0.114541, 0.121014, 0.420575, 0.07965, 0.083544, 0.068356, 0.073459, 0.074494, 0.080976, 0.100375, 0.103032, 0.110694, 0.049743, 0.092852, 0.089662, 0.041327, 0.358968, 0.085337, 0.081917, 0.067042, 0.069805, 0.065135, 0.05749, 0.066275, 0.052476, 0.124617, 0.123524, 0.119759, 0.079184]"
Cn1c(C(=O)O)c(N)c2ccc(C(F)(F)F)nc12,"[-0.202697, -0.016786, -0.178714, 0.611081, -0.584238, -0.538633, 0.23173, -0.619469, -0.139404, -0.020755, -0.197847, 0.061435, 0.732869, -0.252315, -0.25032, -0.240612, -0.370632, 0.274629, 0.111494, 0.120696, 0.112575, 0.425802, 0.343211, 0.336614, 0.11828, 0.132005]"
COCc1nc2cc(Cl)cnc2n1C(C)(C)C(=O)O,"[-0.130355, -0.231455, -0.02263, 0.300927, -0.451828, 0.127931, -0.168331, 0.091735, -0.127696, 0.022358, -0.335294, 0.216567, -0.162422, 0.202913, -0.404367, -0.409271, 0.610828, -0.534422, -0.528926, 0.080041, 0.104169, 0.077504, 0.096688, 0.083429, 0.150576, 0.105383, 0.128508, 0.134083, 0.134636, 0.129307, 0.135338, 0.145114, 0.428962]"
CC1CCN(C(=O)OC(C)(C)C)CC2NC(C)(C)CC12,"[-0.356919, 0.045953, -0.198344, -0.008965, -0.244247, 0.66587, -0.595222, -0.360477, 0.45582, -0.435773, -0.436948, -0.419944, -0.077951, 0.115458, -0.501697, 0.349236, -0.405609, -0.410452, -0.241159, -0.037333, 0.101422, 0.100233, 0.104917, 0.045348, 0.077168, 0.080119, 0.068767, 0.077502, 0.117912, 0.128095, 0.1239, 0.122761, 0.121502, 0.129279, 0.119364, 0.12085, 0.121098, 0.086999, 0.06509, 0.033388, 0.250658, 0.104846, 0.108943, 0.114993, 0.106604, 0.118932, 0.112767, 0.090377, 0.083889, 0.060979]"
O=C1CCc2cc(OC(=O)c3scnc3Cl)ccc2N1,"[-0.582562, 0.592934, -0.264151, -0.135428, 0.030962, -0.242426, 0.247912, -0.287253, 0.613862, -0.495312, -0.247337, 0.13777, 0.051618, -0.340899, 0.263441, -0.042014, -0.188855, -0.185172, 0.174768, -0.429681, 0.123717, 0.123295, 0.098919, 0.09429, 0.144078, 0.154415, 0.133578, 0.126257, 0.329275]"
O=C(O)C(c1ncccn1)c1ccc(Cl)cc1Cl,"[-0.546466, 0.667613, -0.541904, -0.236864, 0.400217, -0.409732, 0.150814, -0.194105, 0.15095, -0.37261, 0.037704, -0.100352, -0.166358, 0.174949, -0.128622, -0.220946, 0.125334, -0.085176, 0.425742, 0.139458, 0.095295, 0.130214, 0.096932, 0.125983, 0.133524, 0.148404]"
CCOc1ccccc1C(F)(F)c1nc(-c2ccc(C#N)cn2)no1,"[-0.376408, 0.115525, -0.237598, 0.271819, -0.229704, -0.045144, -0.135212, -0.072335, -0.199097, 0.476302, -0.20889, -0.212161, 0.259883, -0.412383, 0.264154, 0.192202, -0.132965, -0.044182, 0.012147, 0.274929, -0.420813, 0.090905, -0.314989, -0.210492, -0.044083, 0.121193, 0.12454, 0.111047, 0.058678, 0.076287, 0.122683, 0.108666, 0.110952, 0.108762, 0.141005, 0.142017, 0.112759]"
COc1ccc(C2C(C(C)=O)C(=O)CC(C)(O)C2C(C)=O)cc1,"[-0.130564, -0.219221, 0.260334, -0.209766, -0.117298, 0.034635, -0.024698, -0.265577, 0.549053, -0.474853, -0.469386, 0.523982, -0.471004, -0.370784, 0.403624, -0.446228, -0.58144, -0.220518, 0.542374, -0.476507, -0.489599, -0.103681, -0.240707, 0.095829, 0.109566, 0.094991, 0.12776, 0.109498, 0.061199, 0.122644, 0.154442, 0.150976, 0.143901, 0.125654, 0.144307, 0.132384, 0.132606, 0.131943, 0.387957, 0.100089, 0.131756, 0.154899, 0.156018, 0.110368, 0.11904]"
CSc1nnc(CNc2ccc(Cl)cc2)n1N,"[-0.335696, -0.044733, 0.136826, -0.287727, -0.313527, 0.202223, -0.054024, -0.392922, 0.221287, -0.186826, -0.144729, 0.125513, -0.160024, -0.149299, -0.184178, 0.082385, -0.522059, 0.140295, 0.14439, 0.157513, 0.098209, 0.112246, 0.274691, 0.123819, 0.129744, 0.128692, 0.115341, 0.2882, 0.294372]"
CC(C)N(C)C1(CN)CCC(c2ccccc2)CC1,"[-0.388134, 0.205137, -0.39187, -0.252945, -0.216606, 0.176869, -0.012281, -0.674186, -0.201298, -0.146874, -0.004921, 0.081188, -0.150324, -0.097724, -0.119686, -0.092791, -0.162879, -0.143329, -0.201723, 0.105148, 0.107308, 0.103505, 0.037322, 0.11055, 0.107742, 0.108177, 0.098886, 0.072527, 0.102824, 0.065408, 0.072495, 0.267679, 0.272887, 0.081742, 0.079165, 0.068556, 0.078825, 0.055577, 0.100663, 0.102067, 0.101367, 0.100318, 0.101381, 0.070414, 0.073647, 0.067496, 0.0807]"
O=C(CN1C=NS(=O)(=O)c2ccccc21)Nc1ccccc1,"[-0.557695, 0.557732, -0.166913, -0.10449, 0.263535, -0.516329, 1.180476, -0.564302, -0.570857, -0.194717, -0.059669, -0.114033, -0.04419, -0.183433, 0.191516, -0.429277, 0.213378, -0.186154, -0.077649, -0.103721, -0.07086, -0.180765, 0.105875, 0.133489, 0.12293, 0.121874, 0.118224, 0.107204, 0.094572, 0.32355, 0.129571, 0.113036, 0.109853, 0.109881, 0.128357]"
NC(=O)c1cccnc1-n1cc(Br)cn1,"[-0.676316, 0.6052, -0.56387, -0.152276, -0.045412, -0.146805, 0.117752, -0.360393, 0.280327, 0.11736, -0.108515, -0.001355, -0.083153, -0.036749, -0.272735, 0.341826, 0.355745, 0.126139, 0.128063, 0.097173, 0.136673, 0.14132]"
CCNC(=O)c1cccc(NC(=O)C2CCCC2)c1,"[-0.359764, 0.074956, -0.432372, 0.535698, -0.581611, -0.005692, -0.128924, -0.069446, -0.178218, 0.235891, -0.469873, 0.553614, -0.571485, -0.082918, -0.14287, -0.114332, -0.115741, -0.141049, -0.208616, 0.109893, 0.111639, 0.102112, 0.069581, 0.059434, 0.312792, 0.118153, 0.109178, 0.120559, 0.322024, 0.078002, 0.079141, 0.071371, 0.064957, 0.067295, 0.06008, 0.064479, 0.071933, 0.076591, 0.13354]"
CCC(CC)(C(=O)O)n1c(=O)ccc2cc(N)ccc12,"[-0.321717, -0.141495, 0.107287, -0.140185, -0.327282, 0.627129, -0.560297, -0.5454, -0.196586, 0.498596, -0.541663, -0.248637, -0.058011, 0.023334, -0.273225, 0.288368, -0.683239, -0.193547, -0.165399, 0.139536, 0.099697, 0.11137, 0.104763, 0.094729, 0.087231, 0.096837, 0.086414, 0.107122, 0.110752, 0.112585, 0.429228, 0.146004, 0.121593, 0.127682, 0.320332, 0.326776, 0.12538, 0.103943]"
CN(C)C(=O)CCN(C)c1ccc(C(=O)O)cc1N,"[-0.226318, -0.1006, -0.224398, 0.509511, -0.560628, -0.290984, -0.009422, -0.171155, -0.226206, 0.062179, -0.143982, -0.166954, -0.068479, 0.652323, -0.531566, -0.54312, -0.229089, 0.239846, -0.644311, 0.095888, 0.102973, 0.115892, 0.097523, 0.114999, 0.100217, 0.110087, 0.113805, 0.078505, 0.064097, 0.083165, 0.102081, 0.106341, 0.118934, 0.109487, 0.405764, 0.130898, 0.32616, 0.296536]"
ON(c1ncccc1)[C@H](C(=C)C)CC/C(=C/CO)C,"[-0.413068, -0.04324, 0.283392, -0.415877, 0.113106, -0.192376, -0.02024, -0.230958, 0.046724, 0.172339, -0.411837, -0.376995, -0.15442, -0.182045, 0.154227, -0.278214, 0.149984, -0.565915, -0.367393, 0.357262, 0.084188, 0.11637, 0.114223, 0.125231, 0.064248, 0.134803, 0.13566, 0.11936, 0.116242, 0.119082, 0.083353, 0.0815, 0.088351, 0.074187, 0.102848, 0.060927, 0.038438, 0.369665, 0.116854, 0.111545, 0.118467]"
CCn1nccc1NS(=O)(=O)c1cc(C)ccc1OC,"[-0.355833, 0.000278, 0.101452, -0.342017, -0.005854, -0.339817, 0.251583, -0.562282, 1.198885, -0.572675, -0.556211, -0.220485, -0.128505, 0.134574, -0.370756, -0.097552, -0.226333, 0.264123, -0.192067, -0.129191, 0.119613, 0.115798, 0.107276, 0.096912, 0.082853, 0.118613, 0.159397, 0.330417, 0.101279, 0.118435, 0.119478, 0.120614, 0.113589, 0.127064, 0.116476, 0.10012, 0.100753]"
CCc1c(C)nc(C(C)C)nc1SCC(=O)O,"[-0.325254, -0.094422, -0.084253, 0.314724, -0.404579, -0.462955, 0.395312, 0.036049, -0.350655, -0.350067, -0.445627, 0.185303, -0.032002, -0.328418, 0.706991, -0.523682, -0.541946, 0.103381, 0.109718, 0.100895, 0.081265, 0.084783, 0.133053, 0.132012, 0.133544, 0.065913, 0.106515, 0.105201, 0.107032, 0.107206, 0.10596, 0.105138, 0.153582, 0.151402, 0.418883]"
O=C1N(C2ON=C(c3cocc3)C2)C(=O)c2c1cccc2,"[-0.474289, 0.506426, -0.311052, 0.304119, -0.190615, -0.22041, 0.192316, -0.046941, -0.005076, -0.121663, 0.031126, -0.231041, -0.28662, 0.510521, -0.45712, -0.072976, -0.065291, -0.069334, -0.076997, -0.072375, -0.068247, 0.080745, 0.128509, 0.122057, 0.153084, 0.133269, 0.128568, 0.122772, 0.117491, 0.116262, 0.12278]"
C=C[C@@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,"[-0.348607, -0.047111, -0.005319, -0.355758, 0.171153, -0.55617, 0.093008, -0.165777, -0.134088, -0.001103, -0.252131, 0.668635, -0.606154, -0.364032, 0.451763, -0.42104, -0.434389, -0.436513, 0.137551, 0.131838, 0.096192, 0.069003, 0.107903, 0.105919, 0.113622, 0.036235, 0.346681, 0.049149, 0.086652, 0.079173, 0.07357, 0.080822, 0.073391, 0.058614, 0.1189, 0.12036, 0.119611, 0.125783, 0.119958, 0.119638, 0.124371, 0.122211, 0.126488]"
Cn1c(O)c(C(c2ccccc2)c2ccccc2)c(=O)n(C)c1=O,"[-0.221096, -0.178998, 0.403754, -0.431192, -0.306578, -0.026764, 0.080996, -0.14413, -0.095118, -0.113162, -0.096761, -0.143269, 0.076434, -0.153144, -0.105408, -0.114042, -0.105345, -0.129619, 0.488429, -0.537903, -0.204912, -0.195804, 0.582945, -0.57246, 0.150911, 0.116248, 0.117989, 0.403186, 0.091126, 0.108186, 0.100452, 0.099444, 0.098915, 0.09369, 0.11005, 0.101697, 0.099363, 0.098035, 0.099987, 0.122588, 0.118101, 0.113177]"
N=c1sc2c(n1CC(=O)c1ccc(Cl)cc1)CCCC2,"[-0.731435, 0.365648, -0.047642, -0.073515, 0.093169, -0.157221, -0.155068, 0.454004, -0.442375, -0.038312, -0.093396, -0.14562, 0.156871, -0.135213, -0.143829, -0.084737, -0.174062, -0.109734, -0.118064, -0.130331, 0.324409, 0.13324, 0.121038, 0.120677, 0.128432, 0.132397, 0.115642, 0.078974, 0.093568, 0.067703, 0.075365, 0.073442, 0.076962, 0.089284, 0.079729]"
S(=O)(=O)(c1ccccc1)c1[n+]([O-])onc1OC(CC)C,"[1.074567, -0.550682, -0.549038, -0.108677, -0.060805, -0.089032, -0.05609, -0.087202, -0.072677, -0.256177, 0.451511, -0.345842, -0.034842, -0.292305, 0.348048, -0.255048, 0.279501, -0.157973, -0.317562, -0.415433, 0.122731, 0.116504, 0.111595, 0.117165, 0.12389, 0.039482, 0.082684, 0.084873, 0.100161, 0.110094, 0.10438, 0.128685, 0.121281, 0.132236]"
CC(NC(=O)c1occc1CSc1ccccc1)C(N)=O,"[-0.381707, 0.073776, -0.420288, 0.500097, -0.56559, 0.006304, -0.124671, 0.041986, -0.253663, 0.056541, -0.162538, -0.147204, 0.060328, -0.130607, -0.095975, -0.087476, -0.082501, -0.118098, 0.59523, -0.706649, -0.570019, 0.116677, 0.122523, 0.12333, 0.07185, 0.31008, 0.125608, 0.154893, 0.11715, 0.135125, 0.106673, 0.101596, 0.09961, 0.109867, 0.116022, 0.350691, 0.351029]"
Cc1cc(C)cc(N(C)C(=O)C2CNC(C)CN2)c1,"[-0.372858, 0.183432, -0.23751, 0.184302, -0.374375, -0.25582, 0.18229, -0.163094, -0.208833, 0.46654, -0.538069, 0.006245, -0.035399, -0.448033, 0.188599, -0.387293, -0.04501, -0.435212, -0.25858, 0.119943, 0.117947, 0.118899, 0.110693, 0.120542, 0.119066, 0.117901, 0.126265, 0.100711, 0.109718, 0.11647, 0.045403, 0.076268, 0.053529, 0.24264, 0.041154, 0.106567, 0.112602, 0.112079, 0.067015, 0.038796, 0.250699, 0.123774]"
O=c1[nH]nc(N)c2c1n(COC(CO)CO)cc2,"[-0.592267, 0.448556, -0.208621, -0.356018, 0.360545, -0.678857, -0.083278, -0.01636, -0.020361, 0.124996, -0.302521, 0.1092, 0.060093, -0.568952, 0.052737, -0.531353, -0.033803, -0.215211, 0.307689, 0.332949, 0.329862, 0.10361, 0.073191, 0.051502, 0.059097, 0.051743, 0.356894, 0.067452, 0.058946, 0.392503, 0.126101, 0.139935]"
[O-][N+](=O)CC1(O)C(=O)c2c(cccc2)OC1(OC)c1ccccc1,"[-0.364416, 0.630756, -0.384699, -0.237852, 0.137255, -0.517644, 0.373523, -0.425678, -0.162344, 0.283091, -0.219078, -0.034372, -0.136216, -0.051162, -0.280535, 0.337868, -0.282793, -0.11726, -0.012574, -0.109388, -0.099216, -0.094159, -0.09822, -0.111875, 0.145327, 0.148546, 0.375695, 0.141014, 0.111974, 0.113402, 0.114992, 0.089268, 0.110217, 0.09484, 0.102196, 0.108707, 0.105834, 0.108595, 0.106382]"
CCC(C)c1ccc(-c2csc(CC(O)CN)n2)cc1,"[-0.326795, -0.102481, 0.032955, -0.357816, 0.076014, -0.158816, -0.128432, 0.032943, 0.173549, -0.276211, 0.028347, 0.22097, -0.244279, 0.249014, -0.565598, -0.006975, -0.688014, -0.381209, -0.120818, -0.143054, 0.0996, 0.098693, 0.098875, 0.064567, 0.067222, 0.055325, 0.103711, 0.103972, 0.106499, 0.105059, 0.106313, 0.162853, 0.113671, 0.1202, 0.031517, 0.37583, 0.065047, 0.039862, 0.275003, 0.285779, 0.104649, 0.102459]"
CN(C)CCn1c(C(C)(C)N)nc2c1NCCC2,"[-0.228373, -0.136379, -0.226578, -0.068533, -0.044939, -0.094781, 0.162339, 0.327737, -0.401584, -0.394311, -0.712359, -0.494754, 0.039037, 0.147367, -0.418076, 0.029345, -0.146091, -0.151861, 0.101107, 0.099905, 0.075103, 0.075949, 0.100133, 0.102652, 0.067753, 0.072943, 0.074629, 0.080286, 0.120415, 0.119562, 0.104205, 0.118121, 0.117241, 0.110642, 0.285554, 0.286541, 0.261733, 0.051458, 0.067917, 0.079372, 0.083388, 0.070916, 0.085269]"
CCOC(=O)c1csc(NC(=O)c2nc(C)sc2C(C)C)n1,"[-0.365306, 0.124896, -0.289288, 0.570505, -0.518829, 0.07926, -0.250778, 0.082589, 0.331081, -0.394326, 0.524661, -0.49806, -0.012393, -0.387391, 0.273957, -0.397988, 0.006677, 0.012984, 0.090493, -0.361094, -0.358759, -0.421556, 0.117149, 0.115019, 0.114437, 0.065526, 0.064883, 0.171867, 0.325856, 0.150462, 0.144543, 0.144148, 0.084492, 0.116381, 0.103692, 0.109845, 0.116188, 0.103348, 0.110828]"
O=c1c(Cl)c(Br)cnn1-c1ccccc1,"[-0.496877, 0.419436, -0.019746, -0.024902, 0.043181, -0.039118, -0.005955, -0.171065, 0.045543, 0.154629, -0.172137, -0.085443, -0.098577, -0.083166, -0.172347, 0.126905, 0.137907, 0.110101, 0.106046, 0.112138, 0.113445]"
O(c1c(OC)c(C/C=C/c2c(OC)c(O)ccc2)ccc1O)C,"[-0.183112, 0.013595, 0.111761, -0.171102, -0.132247, -0.021968, -0.152442, -0.065446, -0.161178, 0.034034, 0.051143, -0.236655, -0.127577, 0.223796, -0.48567, -0.226638, -0.090667, -0.178992, -0.13611, -0.281844, 0.218366, -0.483004, -0.129933, 0.098455, 0.09062, 0.096002, 0.092359, 0.087368, 0.095408, 0.109081, 0.09016, 0.089039, 0.105405, 0.391326, 0.131205, 0.105683, 0.106233, 0.110417, 0.126066, 0.40702, 0.091659, 0.093698, 0.094685]"
C1CC2C(CCCC23OCCO3)C2(C1)OCCO2,"[-0.10767, -0.141426, -0.113046, -0.107904, -0.142634, -0.107411, -0.242741, 0.431354, -0.343427, 0.042976, 0.038172, -0.360862, 0.427848, -0.242491, -0.345235, 0.04477, 0.043009, -0.36074, 0.068943, 0.067827, 0.071429, 0.070606, 0.074813, 0.074093, 0.071706, 0.070265, 0.068225, 0.069683, 0.097089, 0.096138, 0.067747, 0.053992, 0.055341, 0.070873, 0.096896, 0.09764, 0.066963, 0.054409, 0.069186, 0.053591]"
CN(C)S(=O)(=O)c1ccccc1C1(O)CCCCC1,"[-0.219305, -0.217892, -0.214543, 1.076854, -0.580941, -0.539477, -0.132847, -0.090448, -0.098555, -0.066007, -0.13491, 0.022651, 0.313516, -0.56333, -0.214112, -0.109674, -0.123195, -0.110477, -0.226775, 0.084861, 0.1185, 0.118899, 0.119808, 0.087537, 0.114506, 0.118502, 0.115328, 0.10708, 0.108928, 0.376084, 0.110261, 0.078558, 0.070193, 0.068526, 0.061616, 0.062358, 0.070279, 0.060807, 0.079941, 0.096897]"
Clc1cc(Cl)cc(OCc2[nH]n(C=O)c(=O)c2)c1,"[-0.117388, 0.202813, -0.265001, 0.209086, -0.116045, -0.323895, 0.302505, -0.210441, 0.004585, 0.232284, -0.31619, -0.101168, 0.385242, -0.433186, 0.517878, -0.506418, -0.382745, -0.292352, 0.149159, 0.13846, 0.104158, 0.102028, 0.294533, 0.076277, 0.18531, 0.160512]"
CC(C)N=C(N)N1CCN(c2cccc(Cl)c2)CC1,"[-0.385002, 0.275221, -0.387472, -0.53123, 0.516652, -0.70881, -0.289503, -0.026038, -0.043392, -0.164015, 0.21063, -0.232273, -0.05192, -0.220754, 0.180201, -0.151503, -0.284, -0.041865, -0.037759, 0.104971, 0.103056, 0.109617, 0.014056, 0.107642, 0.102645, 0.111955, 0.328438, 0.325022, 0.072278, 0.068217, 0.064828, 0.087565, 0.105314, 0.108456, 0.123407, 0.131824, 0.063691, 0.08402, 0.089052, 0.066776]"
O=C(OC1C#CCCCCC#C/C1=C\c1ccccc1)COC,"[-0.5104, 0.611243, -0.322041, 0.22531, -0.208886, -0.043183, -0.092619, -0.109371, -0.113811, -0.094675, -0.050084, -0.165505, 0.078424, -0.16944, 0.104889, -0.144772, -0.099825, -0.106137, -0.094353, -0.135797, -0.09, -0.231026, -0.133709, 0.08273, 0.099788, 0.101862, 0.072689, 0.077844, 0.072459, 0.077824, 0.098317, 0.101966, 0.122322, 0.109513, 0.104793, 0.104306, 0.102554, 0.107638, 0.093017, 0.097466, 0.081926, 0.081859, 0.104895]"
S=C1N=C(N)C(C2=CCCCC2)(CC)C(=O)N1,"[-0.483306, 0.455269, -0.532318, 0.480366, -0.600629, -0.116398, 0.051253, -0.136787, -0.111356, -0.127276, -0.112877, -0.167079, -0.098653, -0.334077, 0.549875, -0.491723, -0.442339, 0.337672, 0.36041, 0.100956, 0.081362, 0.079957, 0.071387, 0.069468, 0.070747, 0.074821, 0.083417, 0.076271, 0.08958, 0.07239, 0.115614, 0.105325, 0.09616, 0.332516]"
CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2OC1,"[-0.36944, 0.068123, -0.039516, 0.647473, -0.540737, -0.534191, -0.25398, 0.480457, -0.452151, -0.018001, -0.395544, 0.531026, -0.534765, 0.044101, -0.686359, 0.043487, -0.135811, -0.094261, -0.106017, -0.094923, -0.153001, 0.212273, -0.289978, 0.024981, 0.12552, 0.126262, 0.127855, 0.423198, 0.122041, 0.300271, 0.074733, 0.293642, 0.287259, 0.108156, 0.105291, 0.10247, 0.103524, 0.104521, 0.065255, 0.101693, 0.075064]"
CC1CC(C)(C)N2C(=O)C(=O)c3c(CN(C)C)c(O)cc1c32,"[-0.35867, 0.05785, -0.242989, 0.330633, -0.417804, -0.415082, -0.203507, 0.403368, -0.469389, 0.343118, -0.382898, -0.16674, 0.014894, -0.055513, -0.128969, -0.229844, -0.227844, 0.246489, -0.486068, -0.249096, 0.013663, 0.092828, 0.106645, 0.110633, 0.11256, 0.061735, 0.100732, 0.093982, 0.122074, 0.120813, 0.12598, 0.116, 0.127667, 0.124639, 0.062312, 0.085203, 0.099116, 0.100526, 0.073773, 0.092567, 0.073254, 0.096428, 0.395381, 0.129551]"
NCCc1c(-c2cccc(F)c2)nn2cccnc12,"[-0.690984, 0.079075, -0.149475, -0.129474, 0.116981, 0.086454, -0.147565, -0.057696, -0.233919, 0.303775, -0.164785, -0.259068, -0.36884, 0.146736, 0.039021, -0.225399, 0.126034, -0.367189, 0.206748, 0.2795, 0.279433, 0.030639, 0.054084, 0.078754, 0.089753, 0.112381, 0.112772, 0.141194, 0.142907, 0.133802, 0.141587, 0.092763]"
O=C(O)CCc1nc(COc2ccccc2Cl)oc1O,"[-0.535186, 0.69558, -0.565328, -0.308392, -0.122111, -0.003769, -0.464258, 0.325669, -0.023712, -0.248234, 0.185469, -0.187845, -0.081761, -0.094602, -0.1469, 0.047801, -0.086474, -0.247079, 0.340271, -0.465269, 0.420528, 0.122234, 0.128535, 0.113049, 0.089603, 0.103576, 0.105977, 0.136935, 0.106639, 0.112384, 0.125582, 0.421087]"
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(O)(C(F)(F)F)C(=O)N3)cc1,"[-0.38055, 0.167973, -0.140766, -0.172866, 0.155785, -0.208205, 0.368732, -0.364744, 0.579636, -0.530528, -0.491975, 0.658295, -0.556599, 0.064821, -0.488503, 0.693324, -0.234153, -0.240651, -0.213795, 0.521314, -0.446418, -0.424219, -0.139722, -0.14512, 0.125619, 0.121996, 0.122542, 0.115946, 0.131855, 0.349156, 0.400519, 0.35212, 0.130184, 0.118995]"
[O-][N+](=Cc1nnn(-c2ccccc2)c1)Cc1ccccc1,"[-0.493298, 0.356048, -0.145788, 0.119535, -0.255918, -0.114357, 0.118721, 0.148607, -0.164088, -0.073212, -0.110745, -0.073636, -0.177777, -0.13967, -0.140391, 0.073436, -0.151435, -0.088721, -0.101462, -0.087158, -0.141067, 0.128929, 0.118085, 0.113455, 0.109942, 0.111441, 0.129216, 0.151861, 0.111836, 0.122178, 0.11159, 0.106004, 0.107599, 0.107013, 0.113225]"
O=C(O)Cn1cc(-c2ccccc2)c2ncnc(N3CCCC3)c12,"[-0.54592, 0.68171, -0.53291, -0.180888, 0.024064, -0.070006, -0.100821, 0.09353, -0.136023, -0.097344, -0.110844, -0.099173, -0.148518, 0.160683, -0.396284, 0.232515, -0.432621, 0.296011, -0.212535, -0.027298, -0.137876, -0.144523, -0.019611, -0.06298, 0.423825, 0.129752, 0.125972, 0.131182, 0.100588, 0.104031, 0.10017, 0.102764, 0.1019, 0.074564, 0.075909, 0.06162, 0.075202, 0.075882, 0.072734, 0.074346, 0.060241, 0.076982]"
O=C(c1ccco1)N1CCC(Oc2nc3c(F)cccc3s2)CC1,"[-0.535204, 0.442916, 0.076031, -0.19218, -0.199621, 0.038541, -0.136138, -0.185488, -0.013092, -0.226497, 0.218255, -0.249621, 0.369098, -0.446864, 0.076039, 0.232849, -0.140175, -0.242743, -0.072469, -0.154986, -0.000478, -0.02835, -0.219425, -0.031595, 0.160783, 0.149131, 0.120501, 0.097186, 0.07661, 0.104966, 0.106482, 0.057806, 0.142861, 0.113269, 0.122669, 0.105643, 0.099369, 0.084693, 0.079228]"
CC(C)S(=O)(=O)c1cnc(N2CCCC2)nc1N,"[-0.345163, -0.033071, -0.357356, 1.068684, -0.597242, -0.615601, -0.384702, 0.181488, -0.485312, 0.483426, -0.110834, -0.014588, -0.137498, -0.138421, -0.013073, -0.575599, 0.510244, -0.639918, 0.119041, 0.118727, 0.126446, 0.099903, 0.126616, 0.119559, 0.110378, 0.095361, 0.066054, 0.071149, 0.077497, 0.083843, 0.077865, 0.083653, 0.072526, 0.065739, 0.344786, 0.345393]"
NC(c1nnc(CO)o1)c1cccc(Cl)c1F,"[-0.686713, 0.107142, 0.338146, -0.282176, -0.309789, 0.335184, 0.027699, -0.518099, -0.224778, -0.072653, -0.115487, -0.086815, -0.136029, 0.038171, -0.098639, 0.189379, -0.133538, 0.296894, 0.303716, 0.096719, 0.112338, 0.083963, 0.377737, 0.1085, 0.118036, 0.131092]"
CNCC(Cc1cnn(C)c1)Cc1ccccc1F,"[-0.181429, -0.405732, -0.020548, 0.018482, -0.180687, 0.003382, -0.081561, -0.386652, 0.227328, -0.260224, -0.167127, -0.182687, -0.005845, -0.124959, -0.130682, -0.083854, -0.239721, 0.233886, -0.15932, 0.091734, 0.068733, 0.093304, 0.250954, 0.062079, 0.045093, 0.056594, 0.089181, 0.085309, 0.117919, 0.138988, 0.122, 0.123814, 0.143218, 0.080036, 0.080132, 0.111453, 0.111318, 0.113607, 0.142482]"
O=C(O)CCC(O)=C1S(=O)(=O)OCCOS1(=O)=O,"[-0.580289, 0.721513, -0.569415, -0.273841, -0.233914, 0.471458, -0.428884, -0.531413, 1.220428, -0.549367, -0.581764, -0.328414, 0.026419, 0.044833, -0.366663, 1.245129, -0.548663, -0.587349, 0.444411, 0.143598, 0.142297, 0.138661, 0.126315, 0.441123, 0.089831, 0.117584, 0.111808, 0.094567]"
CC1C2CCCN2CCN1c1nc(N)nc2[nH]ncc12,"[-0.390953, 0.110265, 0.071537, -0.163702, -0.136379, -0.017227, -0.232672, -0.053897, -0.035466, -0.128233, 0.365008, -0.589728, 0.61833, -0.681405, -0.613809, 0.355782, -0.188846, -0.28656, -0.0179, -0.2537, 0.120229, 0.117295, 0.118701, 0.053879, 0.039903, 0.085305, 0.082488, 0.069255, 0.077451, 0.049906, 0.047821, 0.076046, 0.052509, 0.073613, 0.087826, 0.341434, 0.341735, 0.320519, 0.113638]"
O=C(OC)/C=C1/N=C(N(N=Cc2ccccc2)C)NC1=O,"[-0.528217, 0.6233, -0.254557, -0.126195, -0.275981, 0.127642, -0.509922, 0.439096, 0.042579, -0.221961, 0.034207, 0.054242, -0.123281, -0.096399, -0.094836, -0.095308, -0.137185, -0.250413, -0.493703, 0.529064, -0.479021, 0.102597, 0.105189, 0.112319, 0.169248, 0.087328, 0.102499, 0.107328, 0.105155, 0.106405, 0.11397, 0.138904, 0.120429, 0.115756, 0.349724]"
CC1=C(c2ccccc2)C1c1nc(CC2CCN(C)CC2)no1,"[-0.345012, 0.118793, -0.051135, 0.086607, -0.132974, -0.098123, -0.096142, -0.096906, -0.134259, -0.233888, 0.427436, -0.536248, 0.366102, -0.242854, 0.059182, -0.19126, -0.030461, -0.210232, -0.228691, -0.026134, -0.19453, -0.323566, -0.113101, 0.133368, 0.138552, 0.140023, 0.117562, 0.114554, 0.112143, 0.113681, 0.11193, 0.112712, 0.116232, 0.114705, 0.053752, 0.084269, 0.082059, 0.057698, 0.069782, 0.09827, 0.098519, 0.075735, 0.058354, 0.068824, 0.080617, 0.074055]"
Cc1sc(-c2cc(F)c(N(C)C)c(F)c2)nc1C(=O)O,"[-0.360845, 0.097297, 0.010698, 0.155285, 0.057472, -0.247438, 0.215453, -0.13843, -0.038138, -0.018415, -0.230367, -0.226744, 0.218825, -0.139867, -0.273064, -0.338644, -0.029909, 0.637371, -0.55602, -0.538125, 0.129434, 0.137496, 0.138118, 0.146917, 0.10445, 0.100045, 0.110418, 0.100454, 0.111385, 0.099322, 0.140411, 0.425157]"
Cc1c(COC(=O)c2ccn(C)c(=O)c2)oc2ccccc12,"[-0.344697, -1.4e-05, 0.112619, 0.008661, -0.272861, 0.579644, -0.505348, 0.016122, -0.232816, 0.045548, -0.030109, -0.229458, 0.489056, -0.576623, -0.255805, -0.215942, 0.205564, -0.201767, -0.092643, -0.12664, -0.117422, -0.056264, 0.122533, 0.125808, 0.120426, 0.099096, 0.108984, 0.131849, 0.1156, 0.133263, 0.11804, 0.117861, 0.148952, 0.136464, 0.106493, 0.106352, 0.109475]"
CCC(C)NC(=O)NCc1c(-n2cccc2)sc2c1CCN(C)C2,"[-0.322677, -0.129687, 0.222668, -0.399443, -0.527107, 0.674282, -0.63007, -0.465354, 0.026103, -0.067921, 0.034078, 0.020948, -0.091897, -0.19516, -0.19628, -0.079505, -0.00584, -0.043962, 0.011836, -0.169654, -0.025809, -0.168985, -0.231094, -0.043205, 0.100862, 0.103912, 0.099575, 0.075985, 0.077933, 0.039556, 0.113395, 0.109095, 0.117056, 0.311076, 0.275177, 0.090072, 0.069037, 0.118979, 0.132506, 0.129877, 0.113939, 0.091628, 0.088666, 0.046827, 0.07438, 0.100616, 0.101969, 0.076915, 0.084133, 0.060568]"
CC(C)(C)C1CCC2(OCCO2)C(O)(CCCO)C1,"[-0.383682, 0.233384, -0.379444, -0.386619, -0.025562, -0.13745, -0.247579, 0.373683, -0.324069, 0.03631, 0.038989, -0.317751, 0.246303, -0.568401, -0.214201, -0.172752, 0.129671, -0.569785, -0.242873, 0.105385, 0.10213, 0.10435, 0.104131, 0.101222, 0.106762, 0.104308, 0.105187, 0.103994, 0.054609, 0.071431, 0.070447, 0.097047, 0.097145, 0.064545, 0.063387, 0.066295, 0.061767, 0.367249, 0.083669, 0.08585, 0.076119, 0.071601, 0.063199, 0.038606, 0.370977, 0.080344, 0.090071]"
O=C(c1ccccn1)N1CCCCCC2NCC(c3ccccc3)C12,"[-0.519711, 0.438441, 0.12567, -0.160428, -0.030651, -0.157249, 0.096483, -0.329531, -0.195919, -0.030052, -0.13953, -0.118348, -0.121781, -0.180512, 0.113889, -0.463296, -0.012305, -0.087271, 0.081231, -0.154712, -0.094635, -0.118244, -0.096645, -0.148938, 0.065445, 0.126533, 0.115752, 0.122306, 0.08953, 0.078456, 0.068585, 0.081401, 0.071101, 0.052905, 0.068551, 0.063994, 0.071571, 0.083449, 0.065583, 0.061181, 0.233615, 0.070081, 0.071916, 0.077757, 0.104533, 0.099611, 0.101587, 0.101829, 0.098525, 0.058248]"
CC(C)(C)[C@H]1CCN2CCC[C@](c3ccccc3)(C1)[C@@]21CO1,"[-0.380339, 0.233705, -0.382038, -0.387175, -0.019272, -0.178269, -0.01622, -0.268904, -0.013164, -0.152021, -0.161326, 0.02013, 0.06276, -0.155675, -0.101295, -0.115132, -0.10304, -0.132973, -0.193247, 0.276779, -0.123567, -0.302349, 0.104919, 0.10758, 0.108393, 0.103534, 0.105582, 0.102168, 0.10578, 0.10725, 0.104508, 0.045321, 0.075861, 0.06813, 0.073171, 0.05761, 0.054821, 0.074738, 0.079735, 0.068843, 0.083929, 0.077887, 0.099291, 0.099142, 0.100428, 0.101822, 0.10595, 0.078391, 0.08338, 0.105203, 0.109263]"
COc1cc(O)c(C2NCCc3ccccc32)c(OC)c1,"[-0.124782, -0.211641, 0.317689, -0.428247, 0.323108, -0.482075, -0.237434, 0.12872, -0.461696, 0.021173, -0.184418, 0.076211, -0.158259, -0.117225, -0.110811, -0.145559, 0.021287, 0.269475, -0.172249, -0.123534, -0.427433, 0.097099, 0.097471, 0.106864, 0.145069, 0.398935, 0.059948, 0.243942, 0.039092, 0.061172, 0.082598, 0.084209, 0.099266, 0.095623, 0.097119, 0.10072, 0.096583, 0.097573, 0.104092, 0.120325]"
CCCC1=C(C(=O)OC)C(c2cccnc2)NC(=O)N1C(C)C,"[-0.326872, -0.064752, -0.211531, 0.224098, -0.305229, 0.597333, -0.539866, -0.248419, -0.127682, 0.150294, -0.007783, -0.070395, -0.140449, 0.091083, -0.343144, 0.040872, -0.458888, 0.630945, -0.613262, -0.250701, 0.227771, -0.388887, -0.393389, 0.102362, 0.101843, 0.103664, 0.070613, 0.070949, 0.088504, 0.100504, 0.102798, 0.106465, 0.11034, 0.07022, 0.103141, 0.120298, 0.084173, 0.092057, 0.324606, 0.071239, 0.120627, 0.109025, 0.120213, 0.119018, 0.11365, 0.122547]"
S(CN(c1nc(N(C)C)nc(N(C)C)n1)C)CC,"[-0.180013, -0.049467, -0.132827, 0.514201, -0.590977, 0.515783, -0.095336, -0.211634, -0.217797, -0.599159, 0.516079, -0.096274, -0.213705, -0.214974, -0.592816, -0.208372, -0.08841, -0.309651, 0.104526, 0.106905, 0.09551, 0.112095, 0.102135, 0.095451, 0.104327, 0.109938, 0.10286, 0.094546, 0.111503, 0.103641, 0.111072, 0.094102, 0.110465, 0.098041, 0.107976, 0.083931, 0.084548, 0.10501, 0.108194, 0.108576]"
C[C@H]1N=c2ccccc2=C1C=C[C@H]1Nc2ccccc2C(=O)N1C,"[-0.357936, 0.143568, -0.459068, 0.239094, -0.171474, -0.062255, -0.09907, -0.111528, -0.032883, 0.037007, -0.117845, -0.160836, 0.256734, -0.429608, 0.242194, -0.226277, -0.05368, -0.157367, -0.069489, -0.1633, 0.481754, -0.568846, -0.174008, -0.206573, 0.123704, 0.113332, 0.121731, 0.090891, 0.122574, 0.110768, 0.110036, 0.096756, 0.109032, 0.121153, 0.027535, 0.298585, 0.120955, 0.103345, 0.106552, 0.112977, 0.101155, 0.108818, 0.121792]"
O=C(c1ccccc1)c1cn(C)c(/C=C(C#N)/C=N/OC)c1,"[-0.473547, 0.426702, -0.02171, -0.117803, -0.091872, -0.098796, -0.094803, -0.120999, -0.122381, -0.062118, 0.069422, -0.236084, 0.101206, -0.137948, 0.008802, 0.284609, -0.430615, 0.00097, -0.163272, -0.114898, -0.156008, -0.199363, 0.11337, 0.107394, 0.105288, 0.106825, 0.104303, 0.127611, 0.136497, 0.122826, 0.119532, 0.128396, 0.115224, 0.101796, 0.101717, 0.114898, 0.144829]"
O=c1[nH]cnc2c(CNCC(CO)C(O)CO)c[nH]c12,"[-0.587095, 0.493126, -0.370235, 0.232392, -0.380339, 0.122324, -0.078366, 0.012567, -0.440928, -0.019914, -0.105595, 0.086613, -0.542952, 0.18685, -0.576685, 0.027602, -0.558125, -0.042169, -0.223914, -0.064754, 0.338778, 0.098369, 0.068812, 0.055376, 0.223605, 0.050826, 0.077582, 0.074743, 0.065967, 0.028046, 0.371786, 0.020587, 0.372693, 0.059685, 0.078173, 0.378527, 0.13087, 0.33517]"
O=C1CCCC2(c3ccccc3)Nc3ccccc3N12,"[-0.551843, 0.541462, -0.263859, -0.096542, -0.229839, 0.316079, 0.012456, -0.131137, -0.093524, -0.104105, -0.095143, -0.130339, -0.464097, 0.158465, -0.198186, -0.107469, -0.123502, -0.168085, 0.111172, -0.25101, 0.119641, 0.120636, 0.08579, 0.071224, 0.106737, 0.101449, 0.102728, 0.104805, 0.101629, 0.104649, 0.101293, 0.286644, 0.125181, 0.103333, 0.105338, 0.12797]"
O=C1COc2c1c1c(c3oc(=O)ccc23)C(=O)CO1,"[-0.464167, 0.450083, -0.082713, -0.194058, 0.285404, -0.298266, 0.321977, -0.311909, 0.333017, -0.226674, 0.60473, -0.501347, -0.293512, 0.021027, -0.176122, 0.446261, -0.461497, -0.083632, -0.181908, 0.12919, 0.131363, 0.163147, 0.129323, 0.131261, 0.129022]"
NCCc1csc(-c2c[nH]c(=O)c(Cl)c2)n1,"[-0.699255, 0.085544, -0.209864, 0.23212, -0.295284, 0.027721, 0.155117, -0.052384, 0.068812, -0.291932, 0.49331, -0.557881, -0.010191, -0.08326, -0.093836, -0.383066, 0.281381, 0.287493, 0.065753, 0.028413, 0.099191, 0.095341, 0.173462, 0.113026, 0.329976, 0.140295]"
COC1Cc2sccc2C2(CCN(Cc3ccc(F)cc3)CC2)O1,"[-0.124393, -0.290841, 0.36145, -0.254229, 0.006661, 0.038485, -0.194754, -0.148264, -0.065757, 0.29199, -0.238284, -0.011074, -0.202515, -0.072243, 0.060915, -0.118744, -0.235266, 0.295884, -0.172985, -0.231781, -0.098701, -0.020148, -0.219442, -0.375398, 0.087539, 0.08177, 0.102809, 0.013546, 0.115044, 0.119492, 0.150941, 0.112292, 0.097677, 0.091411, 0.042642, 0.068879, 0.053431, 0.077972, 0.109397, 0.138692, 0.139631, 0.107779, 0.071356, 0.04195, 0.098487, 0.096695]"
O1[C@H](c2ccccc2)OC[C@H]2O[C@@H](OC)CC(=NO)[C@H]12,"[-0.323192, 0.312945, 0.012248, -0.121482, -0.099212, -0.100401, -0.097973, -0.128532, -0.317446, 0.014242, 0.103909, -0.345984, 0.362279, -0.289543, -0.123721, -0.299305, 0.175825, -0.189573, -0.391115, 0.068228, 0.026403, 0.107285, 0.104631, 0.099739, 0.101687, 0.110261, 0.068159, 0.090404, 0.061609, 0.01846, 0.102264, 0.083817, 0.088299, 0.128131, 0.13514, 0.382312, 0.069199]"
N#Cc1cccc(Oc2cccc3cccnc23)c1C#N,"[-0.412288, 0.272163, 0.053175, -0.124177, -0.033626, -0.174053, 0.258806, -0.215729, 0.186095, -0.194392, -0.070022, -0.154168, 0.046467, -0.080872, -0.146794, 0.113736, -0.324943, 0.093657, -0.076979, 0.29401, -0.415712, 0.13133, 0.126964, 0.140207, 0.143821, 0.114473, 0.113064, 0.123084, 0.121441, 0.091262]"
Cc1ccc(O)c(C(=O)c2cnc3nnnn3c2)c1,"[-0.372569, 0.129236, -0.09727, -0.245089, 0.304805, -0.487229, -0.164842, 0.443292, -0.450833, -0.121458, 0.151658, -0.35429, 0.388368, -0.342105, -0.032473, -0.165918, 0.074456, 0.08263, -0.13, 0.11714, 0.119997, 0.121396, 0.116402, 0.134352, 0.408724, 0.113607, 0.139868, 0.118144]"
Cn1ncc(N2CCC(CNC(=O)CCC3(C)CC3)C2)cc1=O,"[-0.245983, 0.094708, -0.213997, -0.095165, 0.199271, -0.093505, -0.017188, -0.175305, -0.000782, -0.005356, -0.433293, 0.570581, -0.575024, -0.274195, -0.153648, 0.204176, -0.377234, -0.274996, -0.275857, -0.060518, -0.403855, 0.462847, -0.588293, 0.12684, 0.116847, 0.118063, 0.103993, 0.074323, 0.066449, 0.092316, 0.090274, 0.060662, 0.085022, 0.067397, 0.301337, 0.11145, 0.099382, 0.084292, 0.078453, 0.109579, 0.113741, 0.103895, 0.109572, 0.109824, 0.11089, 0.108996, 0.076178, 0.070671, 0.142168]"
P1(=O)(Oc2ccc([N+]([O-])=O)cc2)OCCOC1,"[1.236179, -0.738876, -0.436074, 0.336123, -0.192005, -0.080919, 0.031865, 0.585091, -0.404171, -0.401481, -0.085497, -0.196415, -0.409615, 0.062134, 0.01139, -0.226001, -0.254082, 0.151852, 0.134933, 0.133539, 0.1388, 0.067761, 0.08821, 0.065487, 0.098453, 0.132805, 0.150515]"
Cc1ccccc1Sc1cccc(F)c1C(C)N,"[-0.375825, 0.13017, -0.154649, -0.0919, -0.105233, -0.126872, 0.004412, -0.095623, 0.045185, -0.156456, -0.055592, -0.242392, 0.261256, -0.147446, -0.108045, 0.247292, -0.404891, -0.721652, 0.12111, 0.117336, 0.119912, 0.110132, 0.105626, 0.109224, 0.110065, 0.109927, 0.111198, 0.140304, 0.039302, 0.108856, 0.110433, 0.112311, 0.291238, 0.281284]"
Cc1ccc(-n2ccc(C#N)c2C(=O)NCCN(C)C)c(C)c1,"[-0.375226, 0.171245, -0.16863, -0.153008, 0.082226, 0.007569, -0.057488, -0.207222, -0.049697, 0.286069, -0.452895, -0.021778, 0.503931, -0.527564, -0.413559, 0.015724, -0.049906, -0.144669, -0.227159, -0.230381, 0.12191, -0.375274, -0.219502, 0.120045, 0.117529, 0.12116, 0.112436, 0.120766, 0.139271, 0.148754, 0.277649, 0.083506, 0.074473, 0.081169, 0.055334, 0.074906, 0.106768, 0.094749, 0.099918, 0.074325, 0.09543, 0.115165, 0.120472, 0.13223, 0.119228]"
S(=O)(=O)(Nc1ccc(C(O)c2[n+](C)ccn2C)cc1)C,"[1.288405, -0.568391, -0.58183, -0.564414, 0.279093, -0.198031, -0.115887, -0.034919, 0.160761, -0.529715, 0.173074, 0.070473, -0.236341, -0.095062, -0.092066, 0.094101, -0.235462, -0.116535, -0.194879, -0.536458, 0.333162, 0.132295, 0.107708, 0.072339, 0.396968, 0.152175, 0.139599, 0.131623, 0.169484, 0.171105, 0.130746, 0.140813, 0.142734, 0.103593, 0.125663, 0.194247, 0.195757, 0.194071]"
P(=O)(c1ccccc1)(c1ccccc1)C(O)c1occc1,"[0.826198, -0.648396, -0.157915, -0.073761, -0.093264, -0.07456, -0.091365, -0.059306, -0.136788, -0.046762, -0.096229, -0.074991, -0.094624, -0.076488, -0.029318, -0.47923, 0.149873, -0.14685, 0.026039, -0.191158, -0.232203, 0.083575, 0.094987, 0.093673, 0.095064, 0.114275, 0.112331, 0.095819, 0.092963, 0.093121, 0.096949, 0.091472, 0.354259, 0.109149, 0.131396, 0.142064]"
Clc1cc(N=C([C@@H]2C(=O)OC(C)=CC2=O)C)ccc1,"[-0.142676, 0.178632, -0.262292, 0.256528, -0.394873, 0.381091, -0.344746, 0.629181, -0.463844, -0.28131, 0.423186, -0.429356, -0.451891, 0.503522, -0.463771, -0.434829, -0.201609, -0.053872, -0.199739, 0.143034, 0.177543, 0.152792, 0.150449, 0.153107, 0.17238, 0.14594, 0.141124, 0.153108, 0.125426, 0.111931, 0.125832]"
CCN1C(=O)C2C3CC4C(OC1(C1CCCC1)C24)C3O,"[-0.36202, 0.053109, -0.274303, 0.494356, -0.537806, -0.139196, -0.065888, -0.196918, -0.05269, 0.100406, -0.350906, 0.310867, -0.05564, -0.147002, -0.119458, -0.125716, -0.148756, -0.130524, 0.164837, -0.535092, 0.118379, 0.112113, 0.107061, 0.0667, 0.078323, 0.106292, 0.084284, 0.090082, 0.095374, 0.079124, 0.06543, 0.069695, 0.070495, 0.068162, 0.067569, 0.063357, 0.066885, 0.06836, 0.07551, 0.071608, 0.102683, 0.052992, 0.33786]"
CCOC(=O)C1(c2ccccc2)CCC=CC1NC,"[-0.362928, 0.12536, -0.280733, 0.567599, -0.534897, -0.055072, 0.077183, -0.141105, -0.093077, -0.109481, -0.094082, -0.139146, -0.165127, -0.116574, -0.095679, -0.184976, 0.121923, -0.398449, -0.175376, 0.115648, 0.116768, 0.11646, 0.068901, 0.0652, 0.098615, 0.102068, 0.10188, 0.099747, 0.104769, 0.084702, 0.081325, 0.086312, 0.083326, 0.090817, 0.099301, 0.055512, 0.239624, 0.062787, 0.097082, 0.083793]"
NC1=NCC=C1CCc1cccc(Br)c1,"[-0.668178, 0.401616, -0.545965, 0.003488, -0.177031, -0.019604, -0.138397, -0.167028, 0.129436, -0.164321, -0.068601, -0.159304, 0.124404, -0.146217, -0.205509, 0.322494, 0.336242, 0.0961, 0.094465, 0.120229, 0.088755, 0.090104, 0.088266, 0.091069, 0.113207, 0.108463, 0.124038, 0.127776]"
O=C(O)c1ncnc(C(F)(F)F)c1CC(F)(F)F,"[-0.500822, 0.626158, -0.526368, 0.115437, -0.332975, 0.281604, -0.324031, 0.047015, 0.736996, -0.231693, -0.23852, -0.235342, 0.050032, -0.391754, 0.791694, -0.247636, -0.247553, -0.242596, 0.4434, 0.101963, 0.163719, 0.161273]"
CC1=C(C(=O)Nc2ccc(OCCN(C)C)c(Cl)c2)CCC1,"[-0.371826, 0.146301, -0.14353, 0.566585, -0.583163, -0.442794, 0.225812, -0.161535, -0.16754, 0.181568, -0.270939, 0.045861, -0.067884, -0.13991, -0.226231, -0.229813, 0.052945, -0.08377, -0.238876, -0.137234, -0.112329, -0.169677, 0.124546, 0.114044, 0.119927, 0.324366, 0.117806, 0.135289, 0.061298, 0.065979, 0.046799, 0.080738, 0.096097, 0.077059, 0.096831, 0.076447, 0.086883, 0.102315, 0.141678, 0.084103, 0.072932, 0.072348, 0.070204, 0.080983, 0.079305]"
CCC(C)NC(=O)Cn1cccc(S(=O)(=O)N2CCCC2)c1=O,"[-0.321457, -0.132413, 0.212957, -0.386127, -0.443213, 0.542542, -0.570892, -0.163318, -0.057406, 0.071058, -0.201197, 0.0148, -0.277284, 1.127352, -0.583769, -0.566421, -0.302377, -0.016707, -0.140392, -0.144327, -0.016791, 0.475649, -0.529784, 0.102216, 0.098126, 0.101092, 0.077409, 0.073074, 0.057686, 0.114066, 0.116094, 0.113358, 0.288564, 0.125846, 0.125123, 0.122096, 0.136315, 0.138587, 0.089033, 0.067963, 0.076719, 0.075477, 0.077279, 0.075743, 0.067773, 0.089878]"
CC1CCCC(C)N1S(=O)(=O)c1cnc(Cl)s1,"[-0.390244, 0.194529, -0.178004, -0.117876, -0.177683, 0.19523, -0.393834, -0.372497, 1.115381, -0.547752, -0.559444, -0.237389, 0.083162, -0.33846, 0.2009, -0.019985, 0.146348, 0.11877, 0.107671, 0.11769, 0.049072, 0.074647, 0.089187, 0.068189, 0.078387, 0.08814, 0.077584, 0.045186, 0.120123, 0.108093, 0.117368, 0.13751]"
CC(N)c1ccc(N(CCC#N)c2ccccc2)cc1,"[-0.382877, 0.219795, -0.726025, 0.009541, -0.123583, -0.205993, 0.182641, -0.228205, -0.013045, -0.186703, 0.340592, -0.482791, 0.168074, -0.167432, -0.086428, -0.106102, -0.080174, -0.17274, -0.185434, -0.13462, 0.110172, 0.114985, 0.10959, 0.042053, 0.285632, 0.285351, 0.101572, 0.11176, 0.091169, 0.069163, 0.136586, 0.127859, 0.118941, 0.107291, 0.106782, 0.107744, 0.123968, 0.109289, 0.101599]"
S(=O)(=O)(c1ccccc1)c1[n+]([O-])onc1C#N,"[1.048311, -0.524764, -0.52166, -0.119176, -0.07106, -0.0848, -0.052139, -0.083663, -0.075813, -0.188519, 0.436065, -0.315624, -0.002693, -0.13947, 0.143715, 0.277658, -0.334049, 0.122089, 0.122202, 0.115554, 0.121013, 0.126822]"
Cc1c(O)oc(CC(O)C(C)C(O)C(C)C)c(C)c1=O,"[-0.310184, -0.205619, 0.445118, -0.487231, -0.248751, 0.245104, -0.284536, 0.234573, -0.56629, -0.087772, -0.353482, 0.188661, -0.557492, 0.055602, -0.363387, -0.366156, -0.120466, -0.327046, 0.378849, -0.524503, 0.11726, 0.11459, 0.118134, 0.425416, 0.106644, 0.119288, 0.049094, 0.374468, 0.072101, 0.10593, 0.110716, 0.108773, 0.045726, 0.361157, 0.041091, 0.112648, 0.096738, 0.106748, 0.113122, 0.106307, 0.097617, 0.119744, 0.107124, 0.124574]"
Oc1c(C(C)C)cc2c(c1)C[C@@H](O)[C@@H]1[C@]2(C)CCC[C@@]1(CO)C,"[-0.503513, 0.264255, -0.044419, 0.104168, -0.359141, -0.359697, -0.170412, -0.033464, 0.093226, -0.315205, -0.255546, 0.250287, -0.545657, -0.124026, 0.145151, -0.382634, -0.176839, -0.113847, -0.182455, 0.138467, 0.075146, -0.558965, -0.391542, 0.394237, 0.057758, 0.102764, 0.102207, 0.102445, 0.103833, 0.102092, 0.103022, 0.094737, 0.121678, 0.095103, 0.092847, 0.01362, 0.372635, 0.061616, 0.104973, 0.111051, 0.113741, 0.069788, 0.077283, 0.059905, 0.070446, 0.071021, 0.071102, 0.056979, 0.046157, 0.3633, 0.108994, 0.102958, 0.098373]"
Clc1cc(-n2nc(C)c(C=NNC(=S)NC)c2Cl)ccc1,"[-0.125682, 0.175675, -0.238226, 0.174131, 0.077646, -0.356407, 0.228297, -0.384202, -0.170675, 0.047647, -0.133869, -0.225725, 0.395064, -0.600366, -0.326872, -0.177217, 0.134595, -0.027313, -0.169094, -0.054393, -0.167619, 0.138448, 0.129711, 0.139601, 0.130575, 0.092984, 0.280437, 0.31172, 0.09868, 0.098043, 0.126898, 0.129173, 0.118819, 0.129517]"
CS(=O)(=O)Nc1c(F)c(F)c(F)c(F)c1F,"[-0.532775, 1.28223, -0.585369, -0.572036, -0.525355, 0.054675, 0.108442, -0.096732, 0.075031, -0.092755, 0.086111, -0.092472, 0.078874, -0.095269, 0.102208, -0.101925, 0.190582, 0.192786, 0.193467, 0.330282]"
Cc1c(C)n(-c2ncc(C(F)(F)F)cc2Cl)[nH]c1=O,"[-0.318283, -0.113727, 0.176334, -0.387484, -0.109068, 0.249903, -0.333029, 0.103801, -0.150365, 0.755201, -0.24615, -0.240319, -0.245369, -0.080865, 0.050381, -0.048455, -0.363122, 0.493, -0.55633, 0.122063, 0.122346, 0.116658, 0.132807, 0.144954, 0.147532, 0.112679, 0.147013, 0.317893]"
Cc1[nH]c2ncnn2c(=O)c1NS(=O)(=O)c1ccc(F)cc1,"[-0.404357, 0.276462, -0.347349, 0.425356, -0.510677, 0.183317, -0.308923, -0.028288, 0.443538, -0.481998, -0.069119, -0.518995, 1.160625, -0.556989, -0.559353, -0.140502, -0.045637, -0.217937, 0.323655, -0.155623, -0.219066, -0.050074, 0.14397, 0.145168, 0.144042, 0.347273, 0.129258, 0.327145, 0.131203, 0.153557, 0.152562, 0.127758]"
COC(=O)C(NC(=O)CSc1ncn(N)n1)c1ccccc1,"[-0.121547, -0.246613, 0.563857, -0.520342, -0.006551, -0.42533, 0.587782, -0.553879, -0.276685, -0.02867, 0.269287, -0.447321, 0.083559, 0.289047, -0.570069, -0.415061, 0.053908, -0.142587, -0.082918, -0.098731, -0.088555, -0.13431, 0.105464, 0.106369, 0.113278, 0.106659, 0.298464, 0.142989, 0.143266, 0.142214, 0.306199, 0.306035, 0.111931, 0.104095, 0.104248, 0.107362, 0.11316]"
N(NCC)=C(c1ccccc1)Cc1nc2c([nH]1)cccc2,"[-0.254791, -0.234869, 0.045154, -0.35667, 0.157832, 0.023724, -0.143088, -0.091846, -0.102673, -0.087752, -0.122677, -0.282584, 0.380286, -0.50673, 0.148567, 0.14832, -0.364861, -0.194216, -0.108772, -0.121696, -0.162962, 0.227153, 0.069353, 0.050579, 0.10798, 0.115816, 0.109358, 0.102023, 0.101981, 0.10192, 0.105882, 0.109444, 0.125447, 0.139212, 0.316885, 0.123, 0.103151, 0.102681, 0.120439]"
Cn1nc(Sc2ccc3c(c2)OCCCO3)c(=O)n(C)c1=O,"[-0.234396, 0.047279, -0.193259, 0.010511, -0.075593, 0.064404, -0.127518, -0.181673, 0.160678, 0.150684, -0.213335, -0.253388, 0.066463, -0.217348, 0.068015, -0.254496, 0.457515, -0.497203, -0.151878, -0.207423, 0.523389, -0.557769, 0.123486, 0.135747, 0.119057, 0.118612, 0.132368, 0.137043, 0.075234, 0.058314, 0.104396, 0.100174, 0.075836, 0.057562, 0.127761, 0.12198, 0.128772]"
COC(=O)N1c2ccccc2C=Cc2ccccc21,"[-0.120904, -0.270982, 0.666623, -0.579405, -0.278622, 0.153343, -0.162923, -0.08405, -0.10253, -0.130672, 0.033788, -0.130382, -0.13346, 0.036975, -0.134439, -0.100257, -0.086616, -0.163687, 0.150722, 0.100671, 0.103214, 0.110663, 0.128901, 0.108174, 0.107489, 0.108714, 0.111142, 0.111284, 0.111789, 0.104792, 0.108324, 0.122322]"
N#CCCCn1cnc2cccc(Br)c2c1=O,"[-0.482002, 0.332241, -0.157854, -0.14433, -0.035907, -0.124113, 0.204881, -0.435956, 0.245618, -0.169981, -0.039897, -0.15392, 0.121013, -0.10393, -0.173804, 0.493605, -0.514348, 0.135143, 0.129886, 0.092354, 0.10365, 0.089765, 0.101921, 0.108441, 0.130295, 0.120248, 0.12698]"
CNc1cccc2c(OCC3CCCN3C)ncc(C)c12,"[-0.177628, -0.367598, 0.184242, -0.202883, -0.084944, -0.134967, -0.063186, 0.375885, -0.249339, 0.007298, 0.089562, -0.173004, -0.143938, -0.027812, -0.206049, -0.230497, -0.440677, 0.007312, 0.056068, -0.366882, -0.025708, 0.103063, 0.094812, 0.076929, 0.261169, 0.116214, 0.106173, 0.112257, 0.074327, 0.067075, 0.058768, 0.081176, 0.073471, 0.073364, 0.067559, 0.072546, 0.049139, 0.096206, 0.095567, 0.078202, 0.089417, 0.109794, 0.109892, 0.107624]"
CCOC(=O)c1cnn2c1NCCC2C(F)(F)F,"[-0.366976, 0.122912, -0.285875, 0.594796, -0.571975, -0.320267, 0.023474, -0.322421, 0.038487, 0.287259, -0.386842, 0.033509, -0.196545, -0.058473, 0.732143, -0.246707, -0.235277, -0.246745, 0.115033, 0.116266, 0.114454, 0.061808, 0.063815, 0.12792, 0.308719, 0.09522, 0.067142, 0.120141, 0.104216, 0.110791]"
Cc1nnc2n1NC(c1ccccc1)C(C(=O)N1CCCCC1)S2,"[-0.40741, 0.282956, -0.324163, -0.305949, 0.148749, 0.024067, -0.303094, 0.08513, 0.02685, -0.12776, -0.083904, -0.100877, -0.092269, -0.13945, -0.14386, 0.465395, -0.555699, -0.163444, -0.015236, -0.146449, -0.12312, -0.140844, -0.019004, -0.028176, 0.160293, 0.141634, 0.13391, 0.26706, 0.092098, 0.102882, 0.107665, 0.106353, 0.106203, 0.106706, 0.095535, 0.090253, 0.070072, 0.085336, 0.076748, 0.070327, 0.066713, 0.07912, 0.08689, 0.069204, 0.072559]"
COC(=O)C(C)(C)NCC=Cc1ccc(F)cc1,"[-0.126193, -0.234257, 0.52676, -0.529554, 0.214113, -0.390291, -0.398382, -0.462448, 0.017595, -0.093863, -0.173383, 0.086242, -0.110495, -0.230944, 0.293108, -0.172405, -0.226025, -0.117765, 0.10293, 0.109607, 0.103196, 0.124526, 0.114904, 0.118473, 0.122127, 0.122142, 0.126128, 0.247765, 0.082281, 0.055001, 0.094148, 0.107546, 0.10972, 0.139858, 0.135142, 0.112693]"
Cc1cc(OS(C)(=O)=O)n(-c2ccccc2)n1,"[-0.377766, 0.277663, -0.415778, 0.310472, -0.365257, 1.297207, -0.537627, -0.553365, -0.547002, 0.028082, 0.166881, -0.181313, -0.082887, -0.11733, -0.078006, -0.170098, -0.374146, 0.12748, 0.129689, 0.127497, 0.178852, 0.199865, 0.192418, 0.198374, 0.124214, 0.109353, 0.105498, 0.109061, 0.117969]"
Nc1cc2nnc(-c3ccccc3)c(-c3ccccc3)n2n1,"[-0.660442, 0.41942, -0.435669, 0.24341, -0.231988, -0.174546, 0.042232, 0.046991, -0.125599, -0.091223, -0.102528, -0.092319, -0.13445, 0.088742, 0.036385, -0.116253, -0.094298, -0.088937, -0.090349, -0.110809, 0.137737, -0.416649, 0.342862, 0.354413, 0.179075, 0.104601, 0.105042, 0.103193, 0.105531, 0.111938, 0.11063, 0.109067, 0.106252, 0.109708, 0.108832]"
CC(C)N(C[C@@H](O)[C@]12CC[C@H](CC1=O)C2(C)C)C(C)C,"[-0.394194, 0.203363, -0.388633, -0.256839, -0.113491, 0.199099, -0.55177, -0.083587, -0.155149, -0.1643, -0.02947, -0.307428, 0.474697, -0.472806, 0.168511, -0.376356, -0.384482, 0.213818, -0.391513, -0.38911, 0.109217, 0.113456, 0.109373, 0.041148, 0.108805, 0.106486, 0.112001, 0.076981, 0.055734, 0.018163, 0.336703, 0.09061, 0.087228, 0.076983, 0.078207, 0.069686, 0.122065, 0.12141, 0.105866, 0.110771, 0.110815, 0.110349, 0.115635, 0.112791, 0.039973, 0.105975, 0.10633, 0.112912, 0.108777, 0.108073, 0.117121]"
O=C(Nc1c(Cl)cccc1Cl)c1nn[nH]c1Cl,"[-0.516349, 0.547469, -0.448554, 0.109417, 0.098026, -0.095618, -0.158599, -0.043601, -0.161085, 0.097142, -0.08682, -0.070759, -0.200306, -0.073362, -0.170068, 0.163552, -0.026967, 0.309986, 0.130701, 0.120934, 0.132342, 0.342518]"
COc1nccc(CCOc2ccccc2)c1C#N,"[-0.125278, -0.203224, 0.397659, -0.424107, 0.146808, -0.248044, 0.16941, -0.21262, 0.071284, -0.249673, 0.265213, -0.224373, -0.071151, -0.144922, -0.069573, -0.251438, -0.168631, 0.303904, -0.445128, 0.10376, 0.104503, 0.114772, 0.099447, 0.127496, 0.119384, 0.119953, 0.066527, 0.066102, 0.131873, 0.104595, 0.102982, 0.105555, 0.116934]"
Cc1cc(S(N)(=O)=O)cc(S(N)(=O)=O)c1N,"[-0.368286, 0.061039, -0.105292, -0.160618, 1.238502, -0.809662, -0.610963, -0.601577, -0.051723, -0.258716, 1.25002, -0.809406, -0.601482, -0.590532, 0.295398, -0.616989, 0.134804, 0.120414, 0.124832, 0.121892, 0.356952, 0.352575, 0.131571, 0.357695, 0.36117, 0.338129, 0.340253]"
CC(=O)N1CC2(CCNC2)Cc2ccc(C)c(C)c21,"[-0.475733, 0.58242, -0.563083, -0.206282, -0.076711, 0.121434, -0.204278, 0.021419, -0.447562, -0.053898, -0.216667, 0.039584, -0.15594, -0.170278, 0.095699, -0.36514, 0.030231, -0.359173, 0.054915, 0.144205, 0.148877, 0.151152, 0.088875, 0.070905, 0.0793, 0.076146, 0.064442, 0.047582, 0.243371, 0.059072, 0.081356, 0.088348, 0.095526, 0.107827, 0.105371, 0.114719, 0.117875, 0.11595, 0.112557, 0.115907, 0.119682]"
CC(NC(=O)N1CC2CCCCC2C1)c1ccn(C)c1,"[-0.391953, 0.203774, -0.492366, 0.625623, -0.650748, -0.237323, -0.051797, -0.005321, -0.151692, -0.120673, -0.120749, -0.155634, -0.009836, -0.050385, -0.04034, -0.253941, -0.114147, 0.085508, -0.222438, -0.170239, 0.106097, 0.121267, 0.113697, 0.038259, 0.296513, 0.069537, 0.066287, 0.060242, 0.06903, 0.065898, 0.065655, 0.064319, 0.063441, 0.06572, 0.070001, 0.069535, 0.060992, 0.059958, 0.088561, 0.127385, 0.116386, 0.120755, 0.115645, 0.10468, 0.124817]"
CN(C)C(C)(C(N)=O)c1ccc(Cl)cc1Cl,"[-0.224088, -0.143925, -0.221783, 0.107188, -0.403786, 0.563781, -0.690036, -0.544526, -0.036714, -0.092785, -0.170033, 0.173889, -0.128103, -0.22361, 0.134038, -0.09784, 0.077006, 0.092611, 0.102088, 0.077057, 0.094742, 0.101556, 0.121402, 0.133997, 0.124159, 0.351506, 0.325378, 0.119258, 0.129526, 0.148047]"
O=C1COC(c2ccccc2Cl)C(C(=O)O)N1,"[-0.620622, 0.556774, -0.081909, -0.271846, 0.123594, -0.028525, -0.122632, -0.099024, -0.071966, -0.163606, 0.118821, -0.11708, -0.03414, 0.652442, -0.558962, -0.534259, -0.404766, 0.12878, 0.107601, 0.06771, 0.123867, 0.116614, 0.120982, 0.136061, 0.08669, 0.439202, 0.3302]"
Nc1nc2c(ncn2CCC(CO)CF)c(=O)[nH]1,"[-0.693025, 0.609522, -0.574905, 0.267432, -0.108029, -0.388113, 0.088709, -0.050623, -0.016366, -0.187183, -0.04667, 0.091916, -0.555553, 0.08486, -0.201621, 0.533056, -0.566608, -0.472401, 0.356487, 0.354041, 0.12437, 0.090854, 0.082816, 0.088515, 0.087834, 0.080201, 0.041214, 0.046835, 0.376578, 0.054875, 0.054839, 0.34614]"
S(=O)(=O)(Nc1c(F)cc(F)cc1)C1C(C(=O)OC)=CCCC1,"[1.170375, -0.554686, -0.568609, -0.549165, 0.120061, 0.230921, -0.135374, -0.357142, 0.31437, -0.163828, -0.245035, -0.132578, -0.140417, -0.120119, 0.56434, -0.51509, -0.250049, -0.124173, -0.023532, -0.1362, -0.117832, -0.13713, 0.30571, 0.174591, 0.144649, 0.137806, 0.125051, 0.10912, 0.112731, 0.103822, 0.112422, 0.100757, 0.09194, 0.08045, 0.084943, 0.091166, 0.095732]"
n1cc(/C=C/C2=NCCN2Cc2ccccc2)ccc1,"[-0.370523, 0.046438, 0.049989, -0.074694, -0.198413, 0.343306, -0.513043, 0.007709, -0.04741, -0.194756, -0.070247, 0.082078, -0.143759, -0.101276, -0.113703, -0.09983, -0.157821, -0.08135, -0.143381, 0.089381, 0.100456, 0.113839, 0.129373, 0.076823, 0.07708, 0.068781, 0.077349, 0.08803, 0.073221, 0.108897, 0.109364, 0.107988, 0.108313, 0.108825, 0.123235, 0.129665, 0.090066]"
O=C(NCc1ccccc1)N1CC2CNCC(C1)C2(F)F,"[-0.605302, 0.622203, -0.463687, -0.005065, 0.075503, -0.14521, -0.095343, -0.10683, -0.094922, -0.153452, -0.274545, -0.036342, -0.164668, -0.009572, -0.460682, -0.011358, -0.12616, -0.037366, 0.511418, -0.219524, -0.228423, 0.286388, 0.086483, 0.06892, 0.110853, 0.103829, 0.10442, 0.103972, 0.109664, 0.094784, 0.07222, 0.098095, 0.052842, 0.076674, 0.260034, 0.063763, 0.073313, 0.100637, 0.083528, 0.078907]"
O(c1nc(N)nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@@]34OCC4)cnc12)C,"[-0.191439, 0.406539, -0.583026, 0.610244, -0.67665, -0.530691, 0.295249, -0.155249, 0.222182, -0.334197, 0.0898, 0.046874, -0.542693, 0.127935, -0.552222, 0.176096, -0.340491, 0.076749, -0.255615, 0.127815, -0.38346, -0.089699, -0.126802, 0.351132, 0.348368, 0.076246, 0.063581, 0.048182, 0.082994, 0.36272, 0.06419, 0.368404, 0.07238, 0.072666, 0.112576, 0.115993, 0.122109, 0.105944, 0.105518, 0.10975]"
COc1ccc(-n2nc(C(C)C)c(CO)c2Cl)cc1,"[-0.132844, -0.213831, 0.264804, -0.196912, -0.144151, 0.110828, 0.086053, -0.36967, 0.132741, 0.088665, -0.360691, -0.36246, -0.182395, 0.125743, -0.561656, 0.106809, -0.058343, -0.119826, -0.228702, 0.097765, 0.111636, 0.097771, 0.133625, 0.122103, 0.066814, 0.106941, 0.105369, 0.109722, 0.110124, 0.105141, 0.108739, 0.047695, 0.069716, 0.372482, 0.125221, 0.124973]"
S1(=O)(=O)N=C(c2ccc(C)cc2)C=C(C(=O)NC2CCCC2)N1C,"[1.234175, -0.556445, -0.547064, -0.539155, 0.350718, 0.008662, -0.099113, -0.162594, 0.16931, -0.377578, -0.158436, -0.11477, -0.387868, 0.153965, 0.503004, -0.537226, -0.421622, 0.184829, -0.180905, -0.113148, -0.124214, -0.184063, -0.171667, -0.22181, 0.112169, 0.114285, 0.12417, 0.119791, 0.120084, 0.114335, 0.112693, 0.136663, 0.300351, 0.061846, 0.080616, 0.080479, 0.06527, 0.064642, 0.064434, 0.072681, 0.084229, 0.081456, 0.13143, 0.135939, 0.115453]"
Cc1noc(NC(=O)c2ccccc2Cl)c1C#N,"[-0.38787, 0.27077, -0.272023, -0.081576, 0.369176, -0.427701, 0.574487, -0.486481, -0.117646, -0.08132, -0.09652, -0.056332, -0.151615, 0.135249, -0.102453, -0.249699, 0.323347, -0.451906, 0.149103, 0.148432, 0.148531, 0.350997, 0.125708, 0.114853, 0.116445, 0.136045]"
CC(C)n1cc(C(=O)O)c(=O)cc1-c1cccn1C,"[-0.398483, 0.210035, -0.393233, -0.028161, 0.065562, -0.274124, 0.679579, -0.582265, -0.575166, 0.446907, -0.585594, -0.3102, 0.172827, 0.023864, -0.226648, -0.220588, -0.11093, 0.06695, -0.237903, 0.134352, 0.111126, 0.122252, 0.069299, 0.120587, 0.114654, 0.130577, 0.12772, 0.430236, 0.150636, 0.138094, 0.131749, 0.129226, 0.115047, 0.137655, 0.114361]"
Cc1ccc(Cl)cc1C1C(C(=O)O)CC(=O)N1C(C)(C)C,"[-0.377296, 0.108893, -0.131573, -0.166044, 0.154426, -0.143056, -0.203218, 0.005518, 0.07764, -0.160135, 0.657622, -0.516907, -0.543986, -0.28661, 0.527642, -0.560277, -0.246924, 0.374646, -0.417887, -0.418466, -0.409904, 0.122525, 0.122706, 0.123329, 0.113783, 0.127534, 0.123798, 0.063461, 0.1166, 0.422215, 0.126538, 0.131247, 0.119743, 0.117085, 0.123774, 0.11123, 0.124542, 0.121397, 0.11435, 0.118423, 0.131614]"
Cc1sc(=O)n(CC(=O)Oc2ccccc2)c1-c1ccc(F)cc1,"[-0.339242, 0.002232, -0.071338, 0.431707, -0.502333, -0.116767, -0.169621, 0.604249, -0.481428, -0.294012, 0.271617, -0.20485, -0.072638, -0.118176, -0.07592, -0.201717, 0.034817, 0.018135, -0.091364, -0.22721, 0.309611, -0.165455, -0.217813, -0.077521, 0.127505, 0.124627, 0.125326, 0.149927, 0.120502, 0.134706, 0.105629, 0.104704, 0.107599, 0.129324, 0.120878, 0.143973, 0.141835, 0.118505]"
CCC(CC)C(N)c1c(C(C)(C)C)nc2ccccn12,"[-0.322697, -0.111978, -0.023105, -0.106496, -0.325203, 0.131379, -0.690427, -0.031775, 0.095078, 0.232905, -0.387376, -0.373768, -0.372697, -0.49743, 0.27313, -0.198474, -0.077213, -0.180507, 0.009999, 0.005827, 0.096429, 0.097974, 0.099677, 0.066442, 0.057642, 0.05602, 0.070335, 0.066203, 0.100941, 0.098827, 0.099507, 0.039195, 0.285578, 0.277595, 0.111976, 0.104053, 0.113342, 0.111815, 0.109255, 0.105296, 0.106802, 0.106521, 0.105237, 0.136861, 0.10904, 0.121029, 0.097233]"
O=C(O)C1(N2CCCNCC2)CN2CCC1CC2,"[-0.534709, 0.622653, -0.530036, 0.035018, -0.229167, -0.015435, -0.170483, 0.023972, -0.441915, -0.017503, -0.052995, -0.113588, -0.230461, -0.02794, -0.177057, -0.019249, -0.189257, -0.024629, 0.420537, 0.046928, 0.060111, 0.076022, 0.083647, 0.062702, 0.042441, 0.239149, 0.069912, 0.052891, 0.080775, 0.059471, 0.070435, 0.083123, 0.066022, 0.066367, 0.078488, 0.07469, 0.069103, 0.07275, 0.080375, 0.071448, 0.065393]"
CC(NCc1c(C(C)C)nn(C)c1N1CCOCC1)C(N)=O,"[-0.386978, 0.0761, -0.422089, 0.01601, -0.190569, 0.115278, 0.083707, -0.352755, -0.350968, -0.383995, 0.136997, -0.238555, 0.129476, -0.194162, -0.068847, 0.044893, -0.288016, 0.039371, -0.062324, 0.583772, -0.692841, -0.590258, 0.119426, 0.112556, 0.118499, 0.083538, 0.243428, 0.056053, 0.058952, 0.053944, 0.104973, 0.103675, 0.102575, 0.108899, 0.10435, 0.097545, 0.111657, 0.122612, 0.117141, 0.075012, 0.058032, 0.053474, 0.078522, 0.067054, 0.041906, 0.064084, 0.095713, 0.296903, 0.346229]"
CC1CCN(CN2C(=O)[C@@]3(CN4CCC3CC4)N=C2O)CC1,"[-0.369542, 0.090202, -0.189356, -0.028017, -0.214001, 0.090719, -0.297227, 0.470995, -0.480908, 0.121858, -0.079457, -0.235256, -0.025831, -0.189221, 0.001864, -0.174932, -0.02355, -0.622116, 0.563452, -0.488988, -0.018572, -0.176353, 0.103817, 0.099429, 0.100175, 0.039538, 0.0774, 0.076922, 0.071627, 0.056151, 0.084022, 0.069101, 0.091995, 0.081997, 0.064651, 0.068365, 0.075629, 0.08059, 0.068023, 0.075667, 0.074637, 0.064186, 0.06682, 0.428615, 0.055086, 0.042015, 0.074359, 0.083417]"
Cc1ccc(N2C(=O)C(C)N3C(=O)c4ccccc4C23)cc1,"[-0.374847, 0.149617, -0.147755, -0.178019, 0.187044, -0.233273, 0.475396, -0.518552, 0.067218, -0.366287, -0.283077, 0.489291, -0.509782, -0.081203, -0.078046, -0.095347, -0.067133, -0.122684, 0.016178, 0.169034, -0.16722, -0.145782, 0.116445, 0.119396, 0.117278, 0.111864, 0.116499, 0.098941, 0.119535, 0.124551, 0.123477, 0.12154, 0.112854, 0.111993, 0.109616, 0.068729, 0.129718, 0.112791]"
CCN(CC)C1CC(Cc2cc(CCO)on2)C1(C)C,"[-0.353252, 0.02075, -0.211685, 0.022302, -0.362146, 0.063721, -0.231365, 0.006179, -0.197571, 0.243022, -0.363903, 0.259175, -0.228215, 0.130133, -0.557337, -0.093348, -0.282812, 0.158019, -0.390463, -0.380667, 0.101617, 0.105538, 0.101423, 0.038972, 0.062247, 0.058859, 0.052644, 0.107011, 0.107136, 0.09961, 0.020186, 0.085595, 0.081957, 0.05344, 0.096247, 0.099106, 0.167395, 0.116034, 0.114389, 0.042823, 0.047543, 0.375421, 0.106123, 0.102959, 0.103024, 0.093864, 0.104241, 0.10406]"
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,"[-0.344891, -0.046468, -0.034081, -0.226961, -0.021099, -0.193404, 3.3e-05, -0.107967, 0.063301, -0.168153, -0.208786, 0.21462, -0.480429, 0.079821, -0.259102, 0.058259, 0.464761, -0.472216, -0.241237, -0.191502, 0.256789, -0.561842, 0.024746, -0.206099, 0.132733, 0.136797, 0.096998, 0.084153, 0.0624, 0.074797, 0.05509, 0.08638, 0.099008, 0.110403, 0.128372, 0.399132, 0.100505, 0.128383, 0.113578, 0.101262, 0.0936, 0.345527, 0.06467, 0.091902, 0.096216]"
O=C(OC)C1(C(=O)OC)N=C(C)OC1/C=C/c1ccccc1,"[-0.50827, 0.560555, -0.221098, -0.118427, -0.039553, 0.571749, -0.500877, -0.23963, -0.121228, -0.514055, 0.52455, -0.441909, -0.300459, 0.158351, -0.168132, -0.122384, 0.102643, -0.145154, -0.093905, -0.110568, -0.092744, -0.144365, 0.104826, 0.110853, 0.109301, 0.109456, 0.111926, 0.108538, 0.156425, 0.156003, 0.155824, 0.083213, 0.116375, 0.113427, 0.111015, 0.104324, 0.104385, 0.102145, 0.106874]"
N#Cc1ccc(O)c2sc(Br)cc12,"[-0.458914, 0.281988, -0.02403, -0.084825, -0.217432, 0.318028, -0.463769, -0.138692, 0.052661, 0.037658, -0.02001, -0.204129, 0.083238, 0.130587, 0.145151, 0.404729, 0.15776]"
OCCNC1(c2ccccc2Br)CC1,"[-0.549159, 0.085362, -0.029577, -0.462276, 0.233639, -0.002367, -0.105714, -0.101746, -0.079959, -0.146315, 0.067964, -0.111175, -0.293711, -0.273067, 0.357632, 0.030939, 0.065766, 0.062576, 0.066022, 0.257816, 0.112271, 0.108112, 0.111862, 0.118571, 0.121937, 0.110671, 0.122454, 0.121475]"
N#CC1CC(F)CN1C(=O)CNC1C2CN(c3ncccn3)CC12,"[-0.443511, 0.270777, 0.116129, -0.258541, 0.260785, -0.221791, -0.113152, -0.19529, 0.50766, -0.556888, -0.112206, -0.400592, 0.066768, -0.119442, -0.022351, -0.152751, 0.465157, -0.46408, 0.1595, -0.265088, 0.160299, -0.464719, -0.018399, -0.135175, 0.108508, 0.120001, 0.133153, 0.048871, 0.101311, 0.086296, 0.086318, 0.099773, 0.268735, 0.083457, 0.102551, 0.068673, 0.077336, 0.087319, 0.124524, 0.088352, 0.075438, 0.067934, 0.108351]"
CC(C)(C)OC(=O)N1CCC2(CC1)C1CNCC21,"[-0.436212, 0.453921, -0.436384, -0.42304, -0.35529, 0.665675, -0.603007, -0.254006, -0.003805, -0.18577, 0.098692, -0.193276, -0.002592, -0.133995, 0.012091, -0.464019, 0.013197, -0.134093, 0.127548, 0.119986, 0.121635, 0.12382, 0.128236, 0.121822, 0.120864, 0.119624, 0.12087, 0.087065, 0.063552, 0.080511, 0.091109, 0.080826, 0.093285, 0.064439, 0.06992, 0.087452, 0.044009, 0.07229, 0.241292, 0.071259, 0.046264, 0.084236]"
Cc1ncc2c(N3CCN(CCO)CC3)nc3ccccc3n12,"[-0.417901, 0.352341, -0.448285, -0.052087, -0.020762, 0.291174, -0.156274, -0.048236, -0.050333, -0.219985, -0.064699, 0.102149, -0.55883, -0.047015, -0.040468, -0.463265, 0.16498, -0.163186, -0.098165, -0.103722, -0.176116, 0.100614, -0.061014, 0.138459, 0.15142, 0.138715, 0.119604, 0.065379, 0.085077, 0.069416, 0.084105, 0.081124, 0.055067, 0.040262, 0.042838, 0.371741, 0.074347, 0.059952, 0.069608, 0.089976, 0.120171, 0.10452, 0.107094, 0.110214]"
COC(=O)C1CN(C(=O)OC(C)(C)C)Cc2nnn(C)c21,"[-0.129397, -0.256651, 0.590494, -0.509934, -0.164006, -0.02627, -0.233875, 0.674585, -0.593218, -0.355585, 0.454873, -0.438239, -0.437686, -0.423509, -0.044435, 0.073473, -0.280293, -0.174932, 0.163951, -0.249702, 0.015533, 0.111974, 0.115276, 0.104554, 0.120842, 0.082305, 0.107484, 0.122615, 0.124177, 0.127446, 0.126437, 0.127467, 0.122598, 0.122048, 0.121669, 0.12294, 0.109868, 0.0875, 0.121987, 0.128646, 0.136992]"
COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](F)C[C@H]4[C@@H](C2)N(C)CC[C@]314,"[-0.127064, -0.207107, 0.145184, -0.204355, -0.168041, 0.07399, -0.103235, 0.092622, -0.273137, 0.093332, 0.1067, -0.54619, 0.190977, -0.219348, -0.237499, -0.0557, 0.097992, -0.214081, -0.217819, -0.227644, -0.021316, -0.207135, 0.053136, 0.102315, 0.093339, 0.099028, 0.125758, 0.111227, 0.071025, 0.082449, 0.366533, 0.039479, 0.103521, 0.091824, 0.062172, 0.055839, 0.09126, 0.096313, 0.071034, 0.100671, 0.097972, 0.076529, 0.061359, 0.083122, 0.09297]"
O=C1CN([C@H]2C[C@H]2N2CC(=O)NC(=O)C2)CC(=O)N1,"[-0.534908, 0.590575, -0.172937, -0.176177, 0.038089, -0.295016, 0.029644, -0.168328, -0.187159, 0.576932, -0.530998, -0.466307, 0.576691, -0.532552, -0.184228, -0.179147, 0.592815, -0.537139, -0.473477, 0.116631, 0.101844, 0.064728, 0.130865, 0.141044, 0.063355, 0.122487, 0.127244, 0.338836, 0.120948, 0.127183, 0.101745, 0.124377, 0.352339]"
COc1cc(OC)c(OC)c2c1CC1(CCCCC1)NC2=O,"[-0.132391, -0.194331, 0.216514, -0.352797, 0.175669, -0.185022, -0.130873, 0.11537, -0.222194, -0.127384, -0.161561, -0.023364, -0.230295, 0.271002, -0.206062, -0.117976, -0.12673, -0.1141, -0.201336, -0.474324, 0.55697, -0.585064, 0.109238, 0.098851, 0.09786, 0.122338, 0.111405, 0.099945, 0.096918, 0.08975, 0.104625, 0.081975, 0.100704, 0.092001, 0.08058, 0.084292, 0.069176, 0.069003, 0.06541, 0.067663, 0.07008, 0.070513, 0.082893, 0.081909, 0.303148]"
Ic1nnc2n1CCNC2,"[-0.005666, 0.156844, -0.289889, -0.303033, 0.240469, -0.0679, -0.052724, -0.012127, -0.414198, -0.064075, 0.087275, 0.091657, 0.081141, 0.090808, 0.252291, 0.113017, 0.096109]"
COc1cc(NC(=O)/C(C)=C/C=C/C(C)=C/C(=O)O)cc(OC)c1,"[-0.130054, -0.210268, 0.311671, -0.383947, 0.303491, -0.415659, 0.534016, -0.520142, 0.004419, -0.35044, -0.154285, -0.058273, -0.15751, 0.269989, -0.386696, -0.384638, 0.695763, -0.579683, -0.571169, -0.377547, 0.303162, -0.214439, -0.127432, -0.397142, 0.107041, 0.101573, 0.100614, 0.130353, 0.30369, 0.123131, 0.131714, 0.120205, 0.112522, 0.107187, 0.122293, 0.114311, 0.134834, 0.141217, 0.141415, 0.42415, 0.139619, 0.107774, 0.097176, 0.097257, 0.138734]"
Cc1ccc(-c2n[nH]c(NC(=O)C3CC4CCC3O4)n2)cc1,"[-0.375689, 0.161891, -0.163831, -0.110439, 0.007054, 0.293549, -0.33247, -0.208069, 0.483405, -0.453861, 0.572651, -0.519105, -0.171962, -0.216225, 0.192539, -0.193924, -0.19646, 0.175111, -0.340453, -0.55514, -0.110614, -0.161853, 0.118725, 0.116981, 0.117422, 0.11069, 0.106704, 0.326538, 0.331809, 0.106789, 0.09471, 0.094767, 0.06677, 0.086907, 0.084388, 0.085285, 0.089989, 0.070895, 0.105914, 0.108612]"
COCCN1CCN(CCS(=O)(=O)C(F)(F)F)CC1C,"[-0.129152, -0.271516, 0.04321, -0.07763, -0.221851, -0.054597, -0.054859, -0.173955, -0.014281, -0.305793, 0.940292, -0.523444, -0.514386, 0.56435, -0.208011, -0.207706, -0.223976, -0.084508, 0.149952, -0.387827, 0.093022, 0.0799, 0.076308, 0.056715, 0.059384, 0.082457, 0.047234, 0.070657, 0.047392, 0.071587, 0.084745, 0.089427, 0.078569, 0.155974, 0.151404, 0.077204, 0.056684, 0.050149, 0.107189, 0.114772, 0.104915]"
O=C1O[C@H]2[C@@H]3OCc4c(cccc4)[C@@H](c4ccccc4)[C@@H]3O[C@H]2C1,"[-0.5382, 0.641612, -0.313498, 0.102105, 0.093082, -0.293561, 0.02729, 0.005016, 0.039674, -0.137953, -0.100426, -0.100308, -0.14752, -0.114903, 0.091741, -0.148993, -0.097091, -0.113339, -0.094933, -0.13872, 0.11847, -0.318004, 0.173012, -0.364299, 0.085344, 0.068772, 0.085133, 0.06476, 0.098232, 0.10436, 0.102842, 0.107598, 0.08887, 0.106064, 0.102168, 0.101576, 0.101088, 0.102159, 0.043122, 0.060694, 0.15044, 0.156522]"
COCCn1c(C(=O)N2CCCC2C)cc2c1c1ccccc1n2C,"[-0.125443, -0.274102, 0.045277, -0.058709, -0.013034, -0.006569, 0.437335, -0.552307, -0.196824, -0.01206, -0.13542, -0.17654, 0.169304, -0.391018, -0.303998, 0.056281, -0.007628, -0.054657, -0.123697, -0.134672, -0.10369, -0.1989, 0.11964, -0.045062, -0.213174, 0.079582, 0.069231, 0.095583, 0.065409, 0.067507, 0.088829, 0.097338, 0.079471, 0.061754, 0.072954, 0.078886, 0.079154, 0.084951, 0.043344, 0.114841, 0.107345, 0.118044, 0.137447, 0.104239, 0.102323, 0.101602, 0.115086, 0.11169, 0.099475, 0.123583]"
P(c1ccccc1)(c1ccccc1)c1[n+](CC)ccn1C,"[0.094342, -0.060094, -0.102823, -0.082203, -0.072966, -0.082739, -0.095312, -0.061702, -0.099343, -0.082425, -0.065854, -0.081945, -0.085425, 0.053684, 0.052944, 0.019848, -0.350624, -0.081706, -0.08554, 0.106349, -0.229886, 0.112328, 0.114593, 0.113178, 0.115184, 0.103606, 0.102565, 0.112007, 0.11412, 0.112961, 0.11207, 0.08868, 0.105617, 0.109205, 0.120232, 0.13423, 0.160474, 0.160703, 0.131811, 0.127929, 0.141925]"
O=C(OC)/C=C\C(N=Cc1ccc(OC)cc1)(C#N)C#N,"[-0.493269, 0.59968, -0.246994, -0.126376, -0.234531, -0.056525, 0.205598, -0.372379, 0.14138, -2e-06, -0.077739, -0.242298, 0.286508, -0.201026, -0.134881, -0.213656, -0.068886, 0.251337, -0.395928, 0.258517, -0.39458, 0.109219, 0.10711, 0.115089, 0.152985, 0.143962, 0.084779, 0.113498, 0.126948, 0.113442, 0.100925, 0.101424, 0.138285, 0.108383]"
Cc1c(F)c(F)c(CN2CCOCS2(=O)=O)c(F)c1F,"[-0.340816, -0.015364, 0.113392, -0.117493, 0.130135, -0.118724, -0.122917, -0.025817, -0.29481, -0.069281, 0.014081, -0.232245, -0.134987, 1.103251, -0.574088, -0.559701, 0.144694, -0.108627, 0.11668, -0.11768, 0.131303, 0.13089, 0.134824, 0.113242, 0.075386, 0.097, 0.099879, 0.067392, 0.094202, 0.146297, 0.119903]"
Nc1cccc2ccnc(NC(CCC(=O)O)C(=O)O)c12,"[-0.657337, 0.307729, -0.261779, -0.050952, -0.216051, 0.124861, -0.216969, 0.075127, -0.382334, 0.353467, -0.434378, 0.028749, -0.144004, -0.301326, 0.694568, -0.539267, -0.557237, 0.630109, -0.539006, -0.553694, -0.17145, 0.328447, 0.300646, 0.121867, 0.104904, 0.108269, 0.124867, 0.091777, 0.278873, 0.095723, 0.07508, 0.100885, 0.123832, 0.128152, 0.407197, 0.420652]"
O=C(O)C1(C2NCCc3cccc(Cl)c32)CCC1,"[-0.565876, 0.648495, -0.548193, -0.019763, 0.09129, -0.443326, 0.017052, -0.202261, 0.096393, -0.168562, -0.076899, -0.17379, 0.114732, -0.119476, -0.065075, -0.171404, -0.121692, -0.180503, 0.41723, 0.061335, 0.251759, 0.063814, 0.073457, 0.090398, 0.094027, 0.112028, 0.111384, 0.122756, 0.091204, 0.075694, 0.075973, 0.075056, 0.081402, 0.091341]"
COc1cccc(-n2c(N)c(C#N)c3c(c2=O)COC(C(C)C)C3)c1,"[-0.132584, -0.209668, 0.279235, -0.238349, -0.047192, -0.211779, 0.205494, -0.222354, 0.422036, -0.638188, -0.249356, 0.297985, -0.489374, 0.138475, -0.208707, 0.484362, -0.539181, 0.066331, -0.305923, 0.177106, 0.059889, -0.357413, -0.360161, -0.248177, -0.272679, 0.099031, 0.11322, 0.096806, 0.123134, 0.113273, 0.129859, 0.34593, 0.355683, 0.053463, 0.080098, 0.036072, 0.057649, 0.100568, 0.102796, 0.101174, 0.10747, 0.105332, 0.102776, 0.114946, 0.106678, 0.154211]"
Cc1noc(N(CC(=O)O)S(=O)(=O)c2ccc(N)cc2)c1C,"[-0.38164, 0.231387, -0.334277, -0.116619, 0.251239, -0.325181, -0.151824, 0.687344, -0.570392, -0.545132, 1.130186, -0.577129, -0.579229, -0.194136, -0.041955, -0.231681, 0.346493, -0.646226, -0.227746, -0.047681, -0.097028, -0.327047, 0.138301, 0.141765, 0.141125, 0.13928, 0.116104, 0.443675, 0.117792, 0.142702, 0.358897, 0.358517, 0.142512, 0.127831, 0.123476, 0.130696, 0.125601]"
CCN=C(N)N(C)Cc1cc(Br)cs1,"[-0.351952, 0.095814, -0.539491, 0.516921, -0.714375, -0.234011, -0.214411, -0.043419, 0.033659, -0.230152, 0.102944, -0.116842, -0.255324, 0.086572, 0.099367, 0.107476, 0.105434, 0.032933, 0.056587, 0.33342, 0.334856, 0.085225, 0.113821, 0.101172, 0.09521, 0.082919, 0.145297, 0.170351]"
Cn1nc(Br)nc1NCc1cccnc1,"[-0.23233, 0.101446, -0.40213, 0.308832, -0.065615, -0.545017, 0.405489, -0.406625, -0.003311, 0.024912, -0.086201, -0.142633, 0.089585, -0.340577, 0.038314, 0.118791, 0.115745, 0.145366, 0.285237, 0.095136, 0.075082, 0.120934, 0.121635, 0.087285, 0.090649]"
Cc1c(S(=O)(=O)Nc2cccc(Cl)c2)c(=O)n(C)c(=O)n1C,"[-0.419045, 0.352039, -0.448298, 1.203345, -0.568722, -0.55908, -0.537511, 0.288595, -0.226842, -0.045367, -0.202868, 0.181351, -0.144541, -0.273044, 0.515644, -0.514586, -0.166704, -0.203459, 0.568505, -0.547156, -0.103957, -0.222412, 0.164111, 0.164334, 0.137818, 0.341275, 0.120446, 0.108785, 0.126835, 0.147774, 0.130807, 0.121889, 0.122824, 0.140061, 0.123892, 0.123262]"
O=C1OC(c2cccs2)C(C(=O)O)c2ccccc21,"[-0.518489, 0.578002, -0.301523, 0.188356, -0.065589, -0.153388, -0.113416, -0.182609, 0.076104, -0.253313, 0.662185, -0.505802, -0.536299, 0.088462, -0.136211, -0.053348, -0.094642, -0.062322, -0.123839, 0.084073, 0.135246, 0.129151, 0.156678, 0.114033, 0.417748, 0.117887, 0.112707, 0.116798, 0.123358]"
Cc1noc(N)c1C(=O)Nc1ccc(OC(F)(F)F)cc1,"[-0.385096, 0.267123, -0.318425, -0.126708, 0.469033, -0.639922, -0.412985, 0.579651, -0.552558, -0.414705, 0.232214, -0.168018, -0.179846, 0.265405, -0.388785, 0.966806, -0.259709, -0.253713, -0.259071, -0.21362, -0.171108, 0.140591, 0.133758, 0.145831, 0.36377, 0.364499, 0.284754, 0.128329, 0.145954, 0.129541, 0.127008]"
Cc1nc(C2COc3c2c[nH]c3Br)c[nH]1,"[-0.424031, 0.393917, -0.5317, 0.134025, -0.035517, 0.052011, -0.238607, 0.09381, -0.113405, -0.066684, -0.272761, 0.019573, -0.102698, -0.137628, -0.296069, 0.146618, 0.1315, 0.131782, 0.091538, 0.072749, 0.075451, 0.118244, 0.317841, 0.122732, 0.31731]"
O=C1c2ccccc2-c2ccc(C(=O)C(O)O)cc21,"[-0.438861, 0.412738, -0.07948, -0.07059, -0.097278, -0.070279, -0.118477, 0.031088, 0.06607, -0.13056, -0.064441, -0.038776, 0.326656, -0.440019, 0.366376, -0.596134, -0.578297, -0.062176, -0.083589, 0.116946, 0.112549, 0.11209, 0.114776, 0.124092, 0.115776, 0.057021, 0.405289, 0.385571, 0.121919]"
CCOC(=O)c1sc2c(nc3ccc(Br)cn23)c1O,"[-0.365479, 0.128176, -0.296134, 0.59316, -0.537713, -0.287222, 0.046815, -0.00345, 0.027592, -0.459298, 0.295235, -0.163084, -0.11097, 0.054551, -0.099071, -0.046564, 0.03724, 0.290427, -0.419912, 0.115871, 0.115053, 0.11433, 0.06335, 0.06655, 0.152967, 0.134633, 0.142009, 0.410939]"
COc1ccc2c(c1)N1C(=O)CC34C=CCN5CCC2C(CC3)C145,"[-0.1328, -0.226768, 0.267955, -0.270861, -0.111436, -0.045574, 0.184732, -0.325579, -0.239592, 0.559132, -0.55113, -0.32953, 0.102351, -0.159728, -0.142799, -0.013996, -0.284429, -0.026564, -0.187634, -0.015084, -0.08249, -0.151083, -0.167905, 0.226413, 0.099594, 0.110864, 0.099464, 0.124433, 0.115783, 0.138528, 0.13736, 0.129684, 0.113726, 0.109264, 0.082326, 0.059556, 0.086321, 0.059014, 0.08879, 0.079263, 0.073265, 0.083025, 0.075426, 0.086137, 0.0857, 0.086877]"
COc1ccc(S(=O)(=O)n2nnnc2N(C)C)cc1,"[-0.138905, -0.191756, 0.302032, -0.22663, -0.023993, -0.166126, 1.135261, -0.533826, -0.519214, -0.173192, -0.131481, -0.064462, -0.350483, 0.372653, -0.130042, -0.226563, -0.217879, -0.035142, -0.197998, 0.118015, 0.105918, 0.104507, 0.132259, 0.12975, 0.11949, 0.113134, 0.097374, 0.097004, 0.116094, 0.114786, 0.124933, 0.144484]"
Clc1cc(CON2C(=O)C3(CC2=O)CCCC3)ccc1,"[-0.146603, 0.163511, -0.217192, 0.093225, -0.003204, -0.133437, -0.120019, 0.451184, -0.447987, 0.056011, -0.331736, 0.523931, -0.49453, -0.160311, -0.113751, -0.126759, -0.166623, -0.151804, -0.061877, -0.168842, 0.131695, 0.093792, 0.085026, 0.143063, 0.14019, 0.084469, 0.080291, 0.070336, 0.067271, 0.069952, 0.072859, 0.089364, 0.088559, 0.103739, 0.110403, 0.125804]"
CC(C)C(C)(N)CNc1c(C#N)c(=O)n(C)c(=O)n1C,"[-0.359007, 0.053177, -0.353281, 0.28691, -0.407315, -0.716667, -0.084048, -0.33631, 0.363726, -0.337451, 0.321993, -0.48364, 0.506129, -0.520854, -0.191815, -0.200322, 0.582977, -0.55265, -0.173125, -0.213417, 0.113311, 0.10258, 0.112092, 0.037665, 0.100464, 0.105155, 0.102861, 0.112958, 0.12208, 0.126394, 0.294559, 0.297527, 0.083632, 0.082392, 0.273635, 0.11603, 0.123825, 0.122815, 0.121964, 0.115861, 0.147193]"
O=c1[nH]nc(OC2=CC(C)(C)Oc3c2cc(C#N)cc3)cc1,"[-0.583771, 0.511671, -0.19491, -0.268478, 0.347487, -0.230846, 0.228576, -0.325543, 0.417647, -0.430686, -0.427473, -0.256354, 0.276174, -0.09993, -0.113495, 0.012408, 0.276775, -0.469456, -0.078618, -0.21633, -0.140306, -0.177842, 0.313955, 0.151579, 0.130049, 0.127118, 0.130462, 0.126906, 0.13294, 0.12934, 0.12659, 0.122113, 0.142484, 0.154055, 0.155708]"
N#Cc1c(-c2ccc(Br)o2)noc1N,"[-0.473672, 0.31776, -0.263164, 0.130851, 0.163049, -0.171639, -0.229683, 0.209253, -0.046929, -0.15465, -0.266915, -0.111938, 0.453777, -0.633279, 0.160389, 0.167783, 0.378576, 0.370431]"
COc1ccnc2sc(C(=O)c3ccccc3)c(N)c12,"[-0.134703, -0.178501, 0.298345, -0.317698, 0.150273, -0.387428, 0.188688, 1.1e-05, -0.277658, 0.412728, -0.499153, -0.009546, -0.123324, -0.090499, -0.100019, -0.090078, -0.123576, 0.320294, -0.592959, -0.19706, 0.106332, 0.116452, 0.106383, 0.138548, 0.09141, 0.11179, 0.10609, 0.105046, 0.104127, 0.109567, 0.330012, 0.326106]"
O=C(C=C1OCCN1C(=O)Nc1ccccc1)Nc1ccccc1,"[-0.561701, 0.596858, -0.539993, 0.424128, -0.22122, 0.052808, -0.047564, -0.24338, 0.639543, -0.534091, -0.444112, 0.25536, -0.214638, -0.076885, -0.13007, -0.077342, -0.205618, -0.427155, 0.251827, -0.202215, -0.084321, -0.138883, -0.089252, -0.213691, 0.155563, 0.08847, 0.090825, 0.091235, 0.092747, 0.297302, 0.121236, 0.104323, 0.105198, 0.108459, 0.1302, 0.302118, 0.123683, 0.10352, 0.100197, 0.103492, 0.113039]"
CCC1(CC)N[C@@H](Cc2ccc(O)c(O)c2)C(=O)N1CC(=O)OC,"[-0.314254, -0.170214, 0.332002, -0.181992, -0.309014, -0.494165, 0.062606, -0.1992, 0.092869, -0.177459, -0.237054, 0.178879, -0.518737, 0.208202, -0.494551, -0.268467, 0.471055, -0.573532, -0.239134, -0.160414, 0.598408, -0.527973, -0.262107, -0.126182, 0.091165, 0.099306, 0.097683, 0.084076, 0.082598, 0.088967, 0.090002, 0.104351, 0.106666, 0.105813, 0.27307, 0.087129, 0.094294, 0.096403, 0.113401, 0.135576, 0.430419, 0.404893, 0.13346, 0.125531, 0.135719, 0.116617, 0.106161, 0.107129]"
O=C(c1ccc(C)cc1)C1N2N=CC=CC2C(C#N)C1,"[-0.44223, 0.402297, -0.049675, -0.102404, -0.160172, 0.174823, -0.37815, -0.158961, -0.092291, -0.020687, -0.00875, -0.261936, 0.021408, -0.13727, -0.120032, 0.0734, -0.026676, 0.292801, -0.467133, -0.18327, 0.109218, 0.113278, 0.119546, 0.122574, 0.12353, 0.115401, 0.115571, 0.084978, 0.096468, 0.122245, 0.120387, 0.07232, 0.111035, 0.109007, 0.109351]"
Cc1nc(Cc2noc(CC3(O)CCCCC3)n2)no1,"[-0.445358, 0.489195, -0.517185, 0.35851, -0.265741, 0.361836, -0.289988, -0.084651, 0.456325, -0.313683, 0.370334, -0.592893, -0.243425, -0.113123, -0.127164, -0.117018, -0.231906, -0.51252, -0.294082, -0.106483, 0.162765, 0.163875, 0.161534, 0.156805, 0.153056, 0.13107, 0.137948, 0.381768, 0.090286, 0.087279, 0.073659, 0.067998, 0.068711, 0.066004, 0.071546, 0.069731, 0.087463, 0.087524]"
CC(C)c1noc2c1c(=O)[nH]c(=O)n2CC(=O)O,"[-0.35418, 0.080874, -0.356959, 0.218639, -0.257673, -0.092383, 0.347289, -0.340925, 0.598131, -0.534294, -0.489494, 0.654788, -0.556909, -0.181877, -0.185987, 0.662849, -0.509821, -0.531653, 0.109042, 0.11405, 0.109473, 0.075219, 0.111174, 0.111314, 0.113921, 0.363171, 0.142476, 0.151443, 0.428302]"
COC(=O)c1oc2c(c1C)c(=O)oc1ccccc21,"[-0.125146, -0.239138, 0.534357, -0.515503, -0.03111, -0.129686, 0.24758, -0.262503, 0.145776, -0.360587, 0.599395, -0.508819, -0.267461, 0.266386, -0.20571, -0.052066, -0.121311, -0.078993, -0.109092, 0.104611, 0.111383, 0.104242, 0.134592, 0.132271, 0.133803, 0.142767, 0.113226, 0.116202, 0.120533]"
Cc1nonc1N(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1,"[-0.372291, 0.180081, -0.246371, 0.068715, -0.246458, 0.200113, -0.324471, -0.041898, 0.039199, -0.09588, -0.21727, 0.301193, -0.167509, -0.227636, -0.111505, 1.115477, -0.542577, -0.546794, -0.113872, -0.078686, -0.084939, -0.059922, -0.084636, -0.069767, 0.143409, 0.148789, 0.134595, 0.093555, 0.085526, 0.119866, 0.141106, 0.14219, 0.107448, 0.127343, 0.119877, 0.116159, 0.119671, 0.128169]"
O=C1C(C)=C(C)C(=O)C1(CN1c2c(cccc2)[C@@]2(O)[C@@H]1OCC2)C,"[-0.420987, 0.371861, 0.022304, -0.350604, 0.023519, -0.352941, 0.373158, -0.424704, -0.045522, -0.029978, -0.2002, 0.164021, -0.123445, -0.10731, -0.160028, -0.078208, -0.206951, 0.282859, -0.567674, 0.182229, -0.30795, 0.079626, -0.236096, -0.350378, 0.137378, 0.122778, 0.127894, 0.121123, 0.134864, 0.138468, 0.07283, 0.089587, 0.109153, 0.098617, 0.102834, 0.109541, 0.378652, 0.050963, 0.044115, 0.063971, 0.110214, 0.102302, 0.116414, 0.117232, 0.114469]"
CC(C)c1noc(C(C)n2ccnc2C(C)(C)CN2CCOCC2)n1,"[-0.355013, 0.058915, -0.355251, 0.320176, -0.273346, -0.094161, 0.358213, 0.081261, -0.37277, -0.065601, -0.129159, -0.052565, -0.416241, 0.230448, 0.147754, -0.383394, -0.390233, -0.075082, -0.186907, -0.070112, 0.048533, -0.313939, 0.044311, -0.075647, -0.479629, 0.112171, 0.116012, 0.11384, 0.080963, 0.110314, 0.113697, 0.110355, 0.087505, 0.133239, 0.132681, 0.126628, 0.126034, 0.117894, 0.117725, 0.102672, 0.1205, 0.120398, 0.113628, 0.113495, 0.054729, 0.074026, 0.068399, 0.060922, 0.069703, 0.045251, 0.049222, 0.064191, 0.059383, 0.083862]"
O=c1[nH]c2c(n3c1ncc3)C(C)(C)c1c-2cccc1,"[-0.587274, 0.480302, -0.343575, 0.108345, -0.015268, 0.06121, 0.106485, -0.426858, -0.005922, -0.107181, 0.1703, -0.385306, -0.383533, 0.020514, -0.019381, -0.131525, -0.106075, -0.102109, -0.13872, 0.341254, 0.129655, 0.141183, 0.127006, 0.119914, 0.118906, 0.120153, 0.118148, 0.126209, 0.117891, 0.113139, 0.110673, 0.121439]"
CC[C@H](C)[C@H](NP(=O)(O)O)C(=O)N[C@@H](C)C(=O)O,"[-0.332765, -0.10772, 0.034622, -0.372729, 0.035463, -0.668525, 1.51563, -0.856114, -0.701253, -0.692134, 0.534424, -0.553472, -0.436393, 0.079597, -0.376614, 0.653041, -0.572514, -0.549885, 0.105763, 0.102291, 0.097579, 0.0712, 0.075338, 0.057887, 0.101174, 0.110607, 0.111445, 0.08092, 0.315063, 0.455144, 0.460298, 0.301776, 0.097406, 0.132416, 0.12534, 0.130251, 0.435444]"
CS(=O)(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1N,"[-0.529425, 1.163823, -0.602668, -0.582088, -0.377596, 0.142061, -0.378824, 0.240767, -0.134963, 0.068639, -0.111061, -0.230703, 0.293563, -0.168658, -0.228353, -0.098204, 0.004301, -0.308047, 0.024214, 0.432451, -0.612754, 0.181155, 0.180034, 0.188589, 0.103238, 0.112148, 0.141268, 0.142413, 0.103877, 0.129099, 0.361053, 0.350652]"
Fc1ccc(F)c(C2(n3ccnc3-c3cc4n(n3)CCNC4)CC2)c1,"[-0.166018, 0.288021, -0.20294, -0.187746, 0.244148, -0.148947, -0.066945, 0.207948, -0.072072, -0.122136, -0.0495, -0.434466, 0.241431, 0.103337, -0.327433, 0.099972, 0.13613, -0.352025, -0.085021, -0.012303, -0.427529, -0.039566, -0.263649, -0.258792, -0.233691, 0.145049, 0.14208, 0.132589, 0.117038, 0.153148, 0.0982, 0.088976, 0.086962, 0.073615, 0.250218, 0.080596, 0.098337, 0.128258, 0.136271, 0.132539, 0.136797, 0.129119]"
O=C(O)C1CN(c2ccccc2Br)C1=O,"[-0.554584, 0.691906, -0.547155, -0.255967, -0.040247, -0.184967, 0.153994, -0.166189, -0.08331, -0.091961, -0.127656, 0.027792, -0.092753, 0.502551, -0.481733, 0.423381, 0.150632, 0.101152, 0.101871, 0.121731, 0.111643, 0.115317, 0.124551]"
CCC(C#N)(CC)NS(=O)(=O)C(C)C(=O)OC,"[-0.326734, -0.138072, 0.26078, 0.26529, -0.428023, -0.174444, -0.318785, -0.613017, 1.191614, -0.583323, -0.54356, -0.235616, -0.332178, 0.603198, -0.506673, -0.252036, -0.125008, 0.107084, 0.111668, 0.113906, 0.094246, 0.096253, 0.100716, 0.099649, 0.108123, 0.114995, 0.104888, 0.329649, 0.14565, 0.128998, 0.135352, 0.133071, 0.113928, 0.107763, 0.110647]"
O=S(=O)(c1ccccc1)N1CCCC12CCNCC2,"[-0.568835, 1.116694, -0.578686, -0.102972, -0.078105, -0.091123, -0.072824, -0.086614, -0.081245, -0.364048, 0.002886, -0.120954, -0.190453, 0.261224, -0.242789, 0.026556, -0.435794, 0.028678, -0.238733, 0.121161, 0.115091, 0.11101, 0.11418, 0.122867, 0.069541, 0.053962, 0.081287, 0.077212, 0.085266, 0.083078, 0.095187, 0.092801, 0.027756, 0.065288, 0.241197, 0.032477, 0.063496, 0.088523, 0.075758]"
O=C(O)C[C@]12O[C@@H]3[C@@H](O)[C@@H](O)CN[C@@H]3[C@H]1CN[C@@H]2C(=O)O,"[-0.556898, 0.723097, -0.546278, -0.393475, 0.26786, -0.341977, 0.0952, 0.140555, -0.565757, 0.144473, -0.558963, -0.072713, -0.447264, 0.08492, -0.129261, -0.013173, -0.422907, -0.073995, 0.665036, -0.557934, -0.548883, 0.418113, 0.121372, 0.152748, 0.059955, 0.061724, 0.368238, 0.040195, 0.391043, 0.078682, 0.081903, 0.249952, 0.060431, 0.091941, 0.080526, 0.06764, 0.254355, 0.109711, 0.419808]"
Clc1c(C(=O)c2cn(C)c(C=O)c2)ccc(Cl)c1,"[-0.096782, 0.142816, -0.091202, 0.425447, -0.457669, -0.133595, -0.040461, 0.067581, -0.234825, -0.001785, 0.285841, -0.431151, -0.154866, -0.065085, -0.162669, 0.178464, -0.117975, -0.222062, 0.125776, 0.137169, 0.122466, 0.123488, 0.041414, 0.147362, 0.12921, 0.133569, 0.149526]"
C=CCN(C[C@@H](C)C(=O)O)c1ccc(N2CCOCC2)nc1,"[-0.341511, -0.041767, -0.038909, -0.214189, -0.049591, -0.093857, -0.336132, 0.674354, -0.559674, -0.55917, 0.091701, -0.110449, -0.236383, 0.313556, -0.172316, -0.066987, 0.04626, -0.308318, 0.044631, -0.071409, -0.400487, 0.029755, 0.135974, 0.132365, 0.087976, 0.077326, 0.08023, 0.048294, 0.082905, 0.092404, 0.115075, 0.11384, 0.115039, 0.417738, 0.117326, 0.124232, 0.084659, 0.06587, 0.051087, 0.076218, 0.074785, 0.05337, 0.069918, 0.092661, 0.0916]"
O=S1(=O)N=C(O)CN1c1cc2cc(C3CCCC3)ccc2cc1O,"[-0.567251, 1.267418, -0.554658, -0.616886, 0.570806, -0.451924, -0.15032, -0.291849, 0.109115, -0.255119, 0.065033, -0.216605, 0.06429, 0.001566, -0.151587, -0.114695, -0.119827, -0.153971, -0.161748, -0.157163, 0.074126, -0.311988, 0.242887, -0.474855, 0.447822, 0.139628, 0.144363, 0.128244, 0.113878, 0.062483, 0.068176, 0.071194, 0.063021, 0.060888, 0.061765, 0.06416, 0.071088, 0.072354, 0.109934, 0.114846, 0.145885, 0.415475]"
O=C1C(O)=C2C(=CC(=O)C=C2)C(c2c(O)ccc3c2cccc3)=C1,"[-0.450903, 0.379767, 0.195702, -0.424938, -0.074115, 0.044691, -0.188495, 0.456276, -0.489036, -0.230551, -0.040892, 0.127405, -0.139162, 0.291824, -0.48498, -0.232178, -0.105484, 0.04795, 0.047915, -0.14964, -0.082319, -0.112773, -0.136028, -0.254562, 0.400184, 0.132258, 0.132753, 0.117105, 0.401926, 0.131265, 0.116329, 0.101847, 0.107477, 0.106422, 0.109903, 0.147056]"
COCC(NC(=O)c1cc(C)c(F)cc1F)C(=O)OC,"[-0.134326, -0.245575, 0.01285, 0.002678, -0.431829, 0.564242, -0.541004, -0.189728, -0.120962, 0.030782, -0.360347, 0.270054, -0.143065, -0.353464, 0.300281, -0.145741, 0.566887, -0.525898, -0.240948, -0.125169, 0.101995, 0.083699, 0.082533, 0.064295, 0.068885, 0.107989, 0.299277, 0.128807, 0.122127, 0.122826, 0.128156, 0.174256, 0.10444, 0.114667, 0.106331]"
O=C(Nc1ccc(OC)cc1)[C@H]1C(=O)[C@H]2O[C@@]23[C@](C)(C1)CCCC3,"[-0.518285, 0.55726, -0.436835, 0.213701, -0.175108, -0.23253, 0.242964, -0.22124, -0.125019, -0.20048, -0.16621, -0.223747, 0.465744, -0.458841, -0.062395, -0.281146, 0.204383, 0.109351, -0.379997, -0.199747, -0.166386, -0.130225, -0.113491, -0.207222, 0.29734, 0.124869, 0.119668, 0.104679, 0.092509, 0.093538, 0.127609, 0.128493, 0.134525, 0.107938, 0.122823, 0.10979, 0.108937, 0.08723, 0.094446, 0.082531, 0.082449, 0.073402, 0.069033, 0.073463, 0.07752, 0.096716, 0.095989]"
N#CC(c1ccccc1)c1ccc(N(CCO)CCO)cc1,"[-0.462767, 0.304907, -0.072428, 0.076974, -0.134784, -0.086629, -0.10156, -0.08854, -0.153304, 0.042448, -0.123775, -0.198678, 0.183575, -0.174968, -0.081485, 0.090386, -0.547537, -0.059566, 0.097036, -0.553879, -0.189481, -0.128988, 0.120087, 0.106474, 0.105728, 0.106186, 0.106156, 0.111425, 0.111161, 0.117091, 0.07423, 0.077609, 0.062125, 0.049213, 0.370723, 0.067113, 0.085077, 0.046823, 0.050273, 0.376547, 0.11115, 0.107853]"
O(c1c(N)nc(N)nc1)c1c(C(C)C)cc(OC)c(C2=NCCN2)c1,"[-0.219765, -0.00641, 0.407554, -0.631326, -0.580581, 0.601635, -0.693552, -0.516152, 0.066101, 0.167597, 0.016087, 0.096061, -0.356493, -0.358397, -0.270514, 0.216985, -0.202628, -0.130194, -0.091692, 0.375903, -0.488609, 0.006118, 0.004034, -0.445121, -0.220402, 0.348688, 0.332127, 0.356, 0.346819, 0.108858, 0.061365, 0.106279, 0.106536, 0.102576, 0.105051, 0.107406, 0.103125, 0.114031, 0.109423, 0.098388, 0.099253, 0.068922, 0.070734, 0.062925, 0.057762, 0.271367, 0.116124]"
Cn1nc2n(c1=O)CCN(Cc1ccccc1C(C)(C)C#N)C2,"[-0.221776, -0.010104, -0.396526, 0.277141, -0.20374, 0.5271, -0.566489, -0.014004, -0.05956, -0.181735, -0.080621, 0.043307, -0.130006, -0.100585, -0.090045, -0.147478, -0.000664, 0.175658, -0.386115, -0.382758, 0.281875, -0.456287, -0.106371, 0.122688, 0.109614, 0.122435, 0.096835, 0.084755, 0.088789, 0.066573, 0.055596, 0.091477, 0.104563, 0.10875, 0.108274, 0.104526, 0.12929, 0.128721, 0.130953, 0.118314, 0.129936, 0.130166, 0.085844, 0.111684]"
CCSc1nnc(NC(=O)c2cnc(SC)nc2CC)s1,"[-0.317424, -0.073428, -0.051666, 0.076714, -0.225186, -0.299729, 0.297846, -0.404422, 0.550485, -0.492162, -0.225379, 0.144261, -0.39387, 0.342641, -0.0255, -0.349157, -0.393881, 0.323101, -0.15672, -0.313325, 0.036291, 0.112549, 0.112516, 0.122125, 0.100779, 0.101166, 0.333727, 0.103259, 0.140199, 0.157319, 0.14116, 0.112557, 0.102854, 0.101537, 0.102482, 0.106278]"
c1nnc(N2CC3CN(CC4CCOCC4)CC23)s1,"[-0.048855, -0.184164, -0.3112, 0.244982, -0.176107, -0.052902, -0.053341, -0.051355, -0.198723, -0.06924, 0.024823, -0.200673, 0.079508, -0.315664, 0.071571, -0.199005, -0.092199, 0.104736, -0.019302, 0.15109, 0.084023, 0.085996, 0.080065, 0.081012, 0.063745, 0.047688, 0.069345, 0.051351, 0.077317, 0.07466, 0.060966, 0.035622, 0.036771, 0.05917, 0.077156, 0.080106, 0.089476, 0.075789, 0.065762]"
O=C(O)Cc1c(Br)nnn1-c1ccc(O)cc1,"[-0.543468, 0.709959, -0.547589, -0.31809, 0.083554, 0.04933, -0.044172, -0.253247, -0.119771, 0.078345, 0.096633, -0.120714, -0.23986, 0.333757, -0.503341, -0.206899, -0.130766, 0.426616, 0.151637, 0.150861, 0.125357, 0.136019, 0.412013, 0.14171, 0.132124]"
S=P1(N(c2ccccc2)C(=O)OCC)OC(C)CO1,"[-0.46245, 1.031641, -0.48218, 0.221994, -0.158114, -0.0838, -0.099481, -0.080574, -0.146763, 0.697752, -0.531037, -0.303411, 0.126594, -0.360344, -0.414473, 0.240763, -0.393034, 0.032247, -0.381606, 0.114185, 0.097418, 0.097472, 0.097911, 0.123661, 0.063841, 0.061638, 0.110806, 0.116092, 0.109327, 0.035963, 0.11365, 0.131492, 0.124921, 0.082814, 0.065084]"
CC(C)c1c(C#N)csc1CN1CCNCC1,"[-0.360863, 0.105925, -0.361237, -0.010716, -0.020211, 0.291391, -0.462464, -0.196681, 0.107095, -0.036969, -0.060709, -0.209193, -0.065104, -0.013832, -0.451124, 0.007877, -0.04845, 0.11053, 0.106871, 0.109721, 0.059145, 0.110626, 0.112486, 0.101374, 0.166605, 0.064625, 0.091324, 0.070935, 0.060871, 0.078634, 0.052396, 0.248535, 0.050338, 0.06114, 0.058402, 0.070708]"
CC(=O)n1oc2c(Br)cc(Br)cc2c1=O,"[-0.4843, 0.601589, -0.487102, -0.105533, -0.128413, 0.175788, 0.028002, -0.052737, -0.137829, 0.105698, -0.104093, -0.091882, -0.120852, 0.477063, -0.460639, 0.164664, 0.163852, 0.1636, 0.148636, 0.144486]"
COc1cc(C)c2nc(NCCN3CCOCC3)sc2c1C,"[-0.127288, -0.204033, 0.190361, -0.310704, 0.110288, -0.353113, 0.110056, -0.465856, 0.327131, -0.386989, -0.00721, -0.060613, -0.184666, -0.069426, 0.044062, -0.291987, 0.045181, -0.080077, -0.06487, -0.071042, 0.009189, -0.347957, 0.093657, 0.093592, 0.105535, 0.117196, 0.116071, 0.115528, 0.114511, 0.284326, 0.078116, 0.059127, 0.08186, 0.069592, 0.077516, 0.065785, 0.041809, 0.069349, 0.065599, 0.04265, 0.080618, 0.066622, 0.115275, 0.119002, 0.116227]"
Cc1oc(C(=O)O)cc1CS(=O)c1ccccc1F,"[-0.409859, 0.277427, -0.160764, 0.033738, 0.603999, -0.553024, -0.549574, -0.206012, -0.038036, -0.262156, 0.554079, -0.580164, -0.172921, -0.071861, -0.114747, -0.048967, -0.224729, 0.275373, -0.153494, 0.146765, 0.141767, 0.147192, 0.430766, 0.160793, 0.135159, 0.14263, 0.123977, 0.115472, 0.110228, 0.146947]"
FCCCOc1cc2onc(N3C(=O)O[C@H](COC)C3)c2cc1,"[-0.210331, 0.122533, -0.219669, 0.073771, -0.238493, 0.291633, -0.312764, 0.232774, -0.077454, -0.284032, 0.261632, -0.235493, 0.684246, -0.538526, -0.32284, 0.171552, -0.020028, -0.243682, -0.140422, -0.080259, -0.145767, -0.050618, -0.253104, 0.049487, 0.054299, 0.101626, 0.099615, 0.07193, 0.064593, 0.164654, 0.063976, 0.076516, 0.083312, 0.086736, 0.081581, 0.105111, 0.09303, 0.1015, 0.115239, 0.122136]"
CC1CC1CNC(=O)c1cc2sc(N(C)C)nc2s1,"[-0.338336, 0.024223, -0.294748, -0.078737, 0.020971, -0.404685, 0.51932, -0.578433, -0.151853, -0.144154, -0.071947, -0.035967, 0.268891, -0.011374, -0.211177, -0.224918, -0.455339, 0.138034, 0.069509, 0.099373, 0.101804, 0.107001, 0.070981, 0.112979, 0.109319, 0.091247, 0.064213, 0.088322, 0.283001, 0.139318, 0.109524, 0.111251, 0.123633, 0.130656, 0.10942, 0.108676]"
Nc1c(-n2nnc3ccccc23)ccc2scnc12,"[-0.610938, 0.202196, 0.004424, 0.07085, -0.1095, -0.26771, 0.107192, -0.130645, -0.108844, -0.0786, -0.164536, 0.073456, -0.142708, -0.170092, 0.001142, 0.017104, 0.038602, -0.323288, 0.063837, 0.326022, 0.333904, 0.127984, 0.111369, 0.112502, 0.120998, 0.128842, 0.12521, 0.141226]"
CN(C)c1cccc(F)c1-c1nc2cc(CN)ccc2n1C,"[-0.225806, -0.103897, -0.219424, 0.17875, -0.223855, -0.035416, -0.265318, 0.29259, -0.147317, -0.206149, 0.294841, -0.492259, 0.156586, -0.217597, 0.046396, 0.031184, -0.702689, -0.161741, -0.176865, 0.073761, -0.050045, -0.202609, 0.087555, 0.107629, 0.105365, 0.098259, 0.089486, 0.11022, 0.114919, 0.11204, 0.1425, 0.124418, 0.067111, 0.0648, 0.286293, 0.286976, 0.106811, 0.112329, 0.123723, 0.112539, 0.103909]"
N#Cc1cccnc1S(=O)(=O)NCC1CCCN1,"[-0.404605, 0.27745, 0.021867, -0.038196, -0.116054, 0.124557, -0.277341, 0.037477, 1.131219, -0.545095, -0.559974, -0.527878, -0.02582, 0.154284, -0.18496, -0.142834, 0.019449, -0.475749, 0.137698, 0.139682, 0.107925, 0.314396, 0.073317, 0.067103, 0.040642, 0.075703, 0.077844, 0.070253, 0.069596, 0.047869, 0.066412, 0.243763]"
Cn1ccnc1C(O)(c1ccccc1)c1nccn1C,"[-0.222366, 0.049416, -0.139185, -0.045652, -0.439223, 0.175033, 0.196797, -0.522169, 0.028151, -0.121736, -0.095675, -0.102774, -0.094884, -0.129854, 0.16445, -0.401076, -0.060841, -0.153546, 0.06465, -0.222328, 0.106063, 0.122779, 0.106509, 0.131674, 0.116383, 0.365676, 0.112153, 0.105185, 0.103103, 0.102411, 0.104034, 0.11575, 0.131098, 0.122814, 0.113517, 0.113662]"
N#CCc1noc(-c2ccccc2C(F)(F)F)n1,"[-0.454499, 0.345409, -0.226314, 0.347654, -0.260605, -0.064137, 0.361373, -0.003264, -0.084641, -0.070982, -0.062683, -0.080999, -0.139081, 0.76092, -0.25038, -0.247019, -0.241311, -0.468711, 0.168862, 0.172932, 0.128821, 0.121184, 0.11971, 0.127761]"
O=c1oc(-c2ccc(Cl)cc2)nc2nccnc12,"[-0.472492, 0.575236, -0.276769, 0.448569, -0.043867, -0.071439, -0.154397, 0.177899, -0.121396, -0.159783, -0.055724, -0.478727, 0.351377, -0.326008, 0.100021, 0.045385, -0.239928, -0.041131, 0.12776, 0.135606, 0.139915, 0.120855, 0.10814, 0.1109]"
Cn1c2ccccc2c2ncnc(NCCN3CCCCC3)c12,"[-0.216673, -0.033507, 0.127531, -0.193388, -0.075777, -0.130654, -0.089664, -0.064485, 0.161729, -0.417234, 0.245651, -0.466548, 0.338371, -0.413391, -0.009383, -0.066624, -0.221663, -0.018253, -0.144413, -0.115049, -0.148615, -0.027027, -0.053083, 0.101597, 0.111972, 0.11478, 0.121773, 0.10615, 0.105204, 0.113268, 0.074982, 0.280944, 0.068761, 0.072602, 0.047464, 0.080849, 0.050616, 0.046642, 0.077494, 0.072546, 0.062401, 0.064552, 0.073172, 0.067232, 0.05676, 0.06039]"
O=C(n1nc(C)cc1C)C(C(=O)c1ccccc1)C(C)C,"[-0.451056, 0.529337, -0.023162, -0.362325, 0.281914, -0.386531, -0.362802, 0.216564, -0.39158, -0.267478, 0.421356, -0.442588, -0.04026, -0.094768, -0.097743, -0.067307, -0.096781, -0.086161, 0.132392, -0.368657, -0.371765, 0.129423, 0.13299, 0.129457, 0.159827, 0.145249, 0.12091, 0.132773, 0.111236, 0.100288, 0.109963, 0.108951, 0.11202, 0.113387, 0.065101, 0.11418, 0.115394, 0.107753, 0.106125, 0.114924, 0.099448]"
Cc1c(N)cccc1-c1nn2c(C3CCCO3)nnc2s1,"[-0.362894, 0.020416, 0.242177, -0.658279, -0.211426, -0.079862, -0.164618, -0.019088, 0.161564, -0.234517, 0.059885, 0.168312, 0.150274, -0.176155, -0.150818, 0.072111, -0.317393, -0.266503, -0.303922, 0.16088, 0.044455, 0.120654, 0.124184, 0.11904, 0.320029, 0.316448, 0.120903, 0.112048, 0.112587, 0.067689, 0.088724, 0.091623, 0.082326, 0.080513, 0.045867, 0.062764]"
Cc1cc(C2CNCC3CCCN23)c(C)n1C1CC1,"[-0.382472, 0.157768, -0.348637, -0.101296, 0.10275, -0.04271, -0.453074, -0.041256, 0.102834, -0.180542, -0.138594, -0.022089, -0.275678, 0.107, -0.379529, -0.085371, 0.097142, -0.254749, -0.251375, 0.11282, 0.118284, 0.130735, 0.12723, 0.026126, 0.071165, 0.056885, 0.244129, 0.075132, 0.069668, 0.033262, 0.070585, 0.077991, 0.068758, 0.068117, 0.045468, 0.063856, 0.120044, 0.122565, 0.114546, 0.072289, 0.122765, 0.127607, 0.127584, 0.122265]"
C=CCn1c(=O)n(CC#CC)c(=O)n(CC=C)c1=O,"[-0.328749, -0.05193, -0.002125, -0.282279, 0.612414, -0.533197, -0.285149, 0.070664, -0.194202, -0.023849, -0.285934, 0.611633, -0.535559, -0.268981, -0.004684, -0.053656, -0.329193, 0.607422, -0.532881, 0.142105, 0.138192, 0.100903, 0.105926, 0.102808, 0.113853, 0.112915, 0.134048, 0.136431, 0.133529, 0.107537, 0.101012, 0.101531, 0.141741, 0.137704]"
CC(C)C1NCC(O)C1c1ccc(Br)cc1,"[-0.358103, 0.073156, -0.36334, 0.104779, -0.451491, -0.071732, 0.233572, -0.57537, -0.124456, 0.080156, -0.13264, -0.141014, 0.108137, -0.153791, -0.137357, -0.129735, 0.106181, 0.101319, 0.103425, 0.045893, 0.101383, 0.105147, 0.099438, 0.042419, 0.237164, 0.075181, 0.063291, 0.024395, 0.376008, 0.084526, 0.111874, 0.123414, 0.123427, 0.114742]"
O=c1cc2[nH]n(-c3ccccc3)nc-2c2nonc12,"[-0.47556, 0.425337, -0.375178, 0.197433, -0.26707, 0.132523, 0.12388, -0.173896, -0.070327, -0.103753, -0.068008, -0.166161, -0.205056, 0.095738, 0.098367, -0.182851, 0.082076, -0.154358, 0.027897, 0.165392, 0.31695, 0.118991, 0.113038, 0.108053, 0.110619, 0.125922]"
Fc1c(=O)n(C(=O)OCc2ccccc2)c(=O)n(C(=O)C)c1,"[-0.111131, 0.074368, 0.465625, -0.462264, -0.354853, 0.725796, -0.499784, -0.273016, 0.034364, 0.066294, -0.155377, -0.092222, -0.106849, -0.092595, -0.139271, 0.631045, -0.512905, -0.235385, 0.639884, -0.448051, -0.501744, -0.041209, 0.09279, 0.096095, 0.109208, 0.103956, 0.103669, 0.107106, 0.112904, 0.172985, 0.160859, 0.175614, 0.154093]"
COc1c2c(cc3c1C(C#CC(C)O)N(C)CC3)OCO2,"[-0.125366, -0.178755, 0.129084, 0.008399, 0.177927, -0.299963, 0.088279, -0.13922, 0.141231, -0.115683, -0.193436, 0.344546, -0.405324, -0.572602, -0.203176, -0.223849, -0.025429, -0.186337, -0.254915, 0.226356, -0.251789, 0.09724, 0.104726, 0.100585, 0.13746, 0.083845, 0.062581, 0.118374, 0.119403, 0.120779, 0.373444, 0.103944, 0.078535, 0.099005, 0.072293, 0.065236, 0.094404, 0.082038, 0.074623, 0.071508]"
CN1CCN(C#CC(=O)c2ccc(Cl)cc2)CC1,"[-0.234038, -0.181987, -0.056126, -0.04528, -0.102728, 0.096571, -0.349871, 0.496635, -0.474879, -0.047045, -0.059027, -0.165839, 0.174714, -0.13191, -0.164437, -0.074114, -0.041912, -0.04394, 0.074233, 0.103114, 0.100725, 0.064369, 0.090127, 0.096844, 0.071891, 0.116581, 0.137033, 0.135105, 0.115089, 0.076184, 0.090032, 0.056684, 0.077201]"
N#Cc1cn(OCc2ccc(Cl)cc2)c(=O)[nH]c1=O,"[-0.434427, 0.303724, -0.184549, 0.06609, 0.013302, -0.162819, -0.015906, 0.057858, -0.103148, -0.158391, 0.159856, -0.135246, -0.154505, -0.119062, 0.61137, -0.528749, -0.481417, 0.563621, -0.510257, 0.162926, 0.08564, 0.092985, 0.119508, 0.134854, 0.129219, 0.118046, 0.369478]"
CC(C)(CC1NCCc2ccc(O)c(C(=O)O)c21)C(=O)O,"[-0.373345, 0.103456, -0.382934, -0.229363, 0.141701, -0.457096, 0.028606, -0.200337, 0.033458, -0.105581, -0.233038, 0.334216, -0.490697, -0.265586, 0.659539, -0.568861, -0.502509, 0.046503, 0.646046, -0.554069, -0.542593, 0.121019, 0.118251, 0.12321, 0.118631, 0.117038, 0.114757, 0.092245, 0.080818, 0.02726, 0.234015, 0.061503, 0.04375, 0.101767, 0.085193, 0.114113, 0.137952, 0.386164, 0.41897, 0.415832]"
CCOC(=O)c1nnc2n1CCN(C(=O)OC(C)(C)C)C2,"[-0.366332, 0.120046, -0.263329, 0.53729, -0.523551, 0.066991, -0.234267, -0.300836, 0.25807, -0.027859, -0.051527, -0.04566, -0.236135, 0.672515, -0.575645, -0.357124, 0.457285, -0.424473, -0.440733, -0.442153, -0.085308, 0.117969, 0.118815, 0.119423, 0.069862, 0.070402, 0.110842, 0.102398, 0.110456, 0.082345, 0.124409, 0.121676, 0.121022, 0.123353, 0.128957, 0.127811, 0.127654, 0.12252, 0.128385, 0.108392, 0.126041]"
CC1CCCCN1C(=O)c1cc(Cl)c(C#N)c(Cl)c1,"[-0.39284, 0.184656, -0.182856, -0.116204, -0.146689, -0.015929, -0.19495, 0.459559, -0.55325, 0.045749, -0.184221, 0.159036, -0.068, -0.072484, 0.275495, -0.410841, 0.158649, -0.069066, -0.188084, 0.119839, 0.119117, 0.111067, 0.052627, 0.090181, 0.078053, 0.069839, 0.071079, 0.086178, 0.075286, 0.067574, 0.076277, 0.148379, 0.146773]"
Cc1ccc(CN2CC3c4ccccc4C(N(C)C)C3C2)o1,"[-0.40466, 0.282025, -0.289804, -0.253256, 0.191844, -0.105668, -0.211378, -0.057056, -0.055907, 0.04047, -0.150826, -0.10319, -0.111342, -0.131414, 0.000664, 0.04999, -0.160181, -0.228136, -0.224296, -0.069897, -0.057759, -0.203683, 0.128434, 0.128756, 0.139849, 0.148048, 0.140008, 0.066426, 0.087968, 0.062306, 0.076752, 0.069592, 0.109322, 0.101216, 0.099994, 0.099909, 0.05048, 0.076118, 0.096442, 0.099463, 0.101848, 0.09747, 0.072909, 0.068097, 0.070223, 0.06183]"
[O-][N+](=O)c1c(C(C)C)onc1C(=O)NC(c1ccccc1)C,"[-0.370675, 0.615387, -0.390407, -0.144904, 0.23598, 0.048828, -0.360112, -0.353357, -0.031719, -0.20567, 0.059298, 0.525975, -0.522292, -0.427818, 0.182606, 0.033752, -0.149933, -0.098535, -0.106611, -0.090911, -0.130346, -0.39208, 0.091111, 0.115058, 0.121446, 0.116644, 0.12519, 0.112004, 0.116326, 0.308323, 0.077214, 0.104712, 0.102974, 0.102317, 0.105602, 0.110299, 0.116577, 0.123315, 0.12443]"
Nc1ccc2c(ncn2CCO)c1C(=O)c1ccccc1,"[-0.640222, 0.315223, -0.234352, -0.125409, 0.030656, 0.144191, -0.424997, 0.112438, -0.04326, -0.059416, 0.095067, -0.550332, -0.242708, 0.424347, -0.489768, -0.001289, -0.106771, -0.098685, -0.098907, -0.097163, -0.117003, 0.329399, 0.329503, 0.12297, 0.11977, 0.116737, 0.097898, 0.094372, 0.051221, 0.051057, 0.378198, 0.103349, 0.102661, 0.100311, 0.103279, 0.107633]"
CN(C)c1nc(Nc2ccc(F)cc2F)c(C#N)c(=O)o1,"[-0.212139, -0.075644, -0.224927, 0.553692, -0.592183, 0.449301, -0.352187, 0.064291, -0.095186, -0.232902, 0.342891, -0.153178, -0.348818, 0.263589, -0.137205, -0.349757, 0.308968, -0.473616, 0.596351, -0.502584, -0.31437, 0.117355, 0.109241, 0.116618, 0.112131, 0.12516, 0.120625, 0.320665, 0.13625, 0.14668, 0.180887]"
Cc1ccnc(Sc2nc(C)cc(C)c2CN)n1,"[-0.40838, 0.381291, -0.278661, 0.160261, -0.396737, 0.369916, -0.114986, 0.176373, -0.412887, 0.33021, -0.401726, -0.260854, 0.171178, -0.377498, -0.070047, 0.039202, -0.673992, -0.448077, 0.13581, 0.136214, 0.133854, 0.136139, 0.093585, 0.125312, 0.129543, 0.127397, 0.125911, 0.124814, 0.127043, 0.126736, 0.069358, 0.068669, 0.276474, 0.278554]"
Clc1ccc([C@@]2(Cn3ncnc3)OC(=O)O[C@@H]2C(C)C)cc1,"[-0.132487, 0.156997, -0.147072, -0.094017, -0.013465, 0.194593, -0.147398, 0.14891, -0.334169, 0.143313, -0.422206, 0.094442, -0.327063, 0.763949, -0.549036, -0.304434, 0.091201, 0.064226, -0.357406, -0.367294, -0.116232, -0.149723, 0.137604, 0.124348, 0.129404, 0.109704, 0.123251, 0.1207, 0.073743, 0.064379, 0.111868, 0.112533, 0.11356, 0.115384, 0.123356, 0.100741, 0.108257, 0.135538]"
O=C(N)c1n(C)nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1OC,"[-0.576113, 0.595849, -0.690404, -0.159719, 0.235161, -0.251712, -0.317007, -0.005044, 0.115645, -0.329295, 0.08463, 0.041154, -0.528409, 0.137389, -0.561861, 0.137381, -0.551768, 0.092609, -0.199883, -0.138492, 0.35219, 0.331121, 0.12765, 0.130298, 0.127116, 0.082487, 0.066837, 0.043085, 0.08316, 0.33508, 0.070022, 0.385012, 0.047047, 0.37771, 0.108615, 0.105064, 0.097395]"
COc1ccc2c(c1)CCC(c1nc3ccc(C)cc3[nH]c1=O)C2=O,"[-0.133866, -0.203472, 0.292097, -0.255196, -0.043016, -0.132622, 0.135515, -0.288246, -0.170457, -0.133497, -0.146206, 0.14721, -0.319183, 0.111831, -0.135629, -0.177589, 0.191816, -0.378847, -0.274397, 0.185773, -0.352134, 0.471771, -0.555896, 0.437021, -0.48401, 0.112453, 0.099666, 0.09967, 0.125655, 0.110847, 0.133795, 0.096297, 0.094274, 0.086161, 0.079736, 0.108739, 0.122839, 0.114596, 0.1222, 0.121015, 0.124286, 0.129859, 0.329142]"
S=C1N=C(O)/C(=C/NCc2sccc2)C(=O)N1Cc1occc1,"[-0.485053, 0.406901, -0.553382, 0.523318, -0.487976, -0.327888, 0.169573, -0.224272, -0.020772, -0.013869, 0.06607, -0.187085, -0.115805, -0.172149, 0.511947, -0.522821, -0.17228, -0.082983, 0.190807, -0.154698, 0.013906, -0.206806, -0.244513, 0.420657, 0.1171, 0.29635, 0.104137, 0.112295, 0.154253, 0.129428, 0.12939, 0.114649, 0.106144, 0.112809, 0.141812, 0.150804]"
COC1=C(C(=O)Nc2cc(C)on2)S(=O)(=O)c2ccccc21,"[-0.131578, -0.206723, 0.260052, -0.358036, 0.592075, -0.4909, -0.42238, 0.358284, -0.418514, 0.324345, -0.409379, -0.089291, -0.314624, 1.090773, -0.551836, -0.548294, -0.106299, -0.06616, -0.067673, -0.074925, -0.088559, -0.023843, 0.104762, 0.111963, 0.122601, 0.307114, 0.176161, 0.143555, 0.147438, 0.141471, 0.13054, 0.119879, 0.118982, 0.11902]"
[S@+](O)(C[C@](O)(c1[nH]c2c(cc(C#N)c(C(F)(F)F)c2)c1)C)CC,"[0.690395, -0.518683, -0.351286, 0.364408, -0.567051, 0.109608, -0.301563, 0.184476, 0.037199, -0.115176, 0.0338, 0.257721, -0.414451, -0.139561, 0.75449, -0.238314, -0.238157, -0.240939, -0.169419, -0.295875, -0.439112, -0.217817, -0.318123, 0.452811, 0.16755, 0.175901, 0.409971, 0.337424, 0.141219, 0.152775, 0.158721, 0.150106, 0.150637, 0.145828, 0.152735, 0.164705, 0.124723, 0.105545, 0.142781]"
CC(C)Oc1cccc(O)c1I,"[-0.394198, 0.299445, -0.408295, -0.268393, 0.268701, -0.273763, -0.03685, -0.288866, 0.325536, -0.489181, -0.192896, -0.060805, 0.115214, 0.118678, 0.12137, 0.03451, 0.123756, 0.113133, 0.126716, 0.123572, 0.110606, 0.127251, 0.404759]"
CC(C(=O)O)N1C(=O)/C(=C/c2cccc3ccccc23)SC1=S,"[-0.36877, 0.051085, 0.623701, -0.548418, -0.522731, -0.148782, 0.506725, -0.464475, -0.109105, -0.059979, 0.052643, -0.136253, -0.090416, -0.142426, 0.070638, -0.137065, -0.096052, -0.088929, -0.138741, 0.021269, 0.034716, 0.180255, -0.315168, 0.131761, 0.116782, 0.128252, 0.119916, 0.427908, 0.131915, 0.113202, 0.108987, 0.113822, 0.109289, 0.108577, 0.109455, 0.106412]"
NS(=O)(=O)c1ccc(S(=O)(=O)c2cccs2)s1,"[-0.798741, 1.253728, -0.579322, -0.587693, -0.192286, -0.084714, -0.0857, -0.18795, 1.06958, -0.533167, -0.55439, -0.220324, -0.084075, -0.10875, -0.154227, 0.159004, 0.213135, 0.369102, 0.367783, 0.140761, 0.152801, 0.143619, 0.137321, 0.164506]"
C#CCN(CC(C)C(=O)O)c1ccc(Cl)cn1,"[-0.367746, 0.017755, -3.1e-05, -0.162371, -0.050146, -0.096357, -0.34728, 0.673289, -0.550681, -0.563135, 0.320687, -0.216102, -0.091441, 0.065227, -0.139665, 0.043224, -0.38171, 0.247849, 0.10601, 0.106916, 0.088229, 0.082885, 0.097732, 0.116862, 0.111197, 0.108671, 0.419087, 0.127112, 0.131202, 0.10273]"
O=C(O)Cc1c(-c2ccc(Cl)cc2)c2ccccc2[nH]c1=O,"[-0.57278, 0.711335, -0.561798, -0.303239, -0.078681, 0.041569, 0.053001, -0.104939, -0.161764, 0.154033, -0.152563, -0.159862, -0.110739, -0.048214, -0.111272, -0.128485, -0.064373, -0.210509, 0.218797, -0.381101, 0.514596, -0.612064, 0.434214, 0.144268, 0.141368, 0.126059, 0.139456, 0.138056, 0.12677, 0.106114, 0.116184, 0.116596, 0.136133, 0.343835]"
CC[C@@](C)(N)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@H](C)[C@@]12C,"[-0.316196, -0.157621, 0.21822, -0.392548, -0.712804, 0.546992, -0.520371, -0.263733, 0.125517, -0.074952, 0.054392, -0.347158, -0.02125, -0.122007, 0.020597, 0.38199, -0.466976, -0.131581, -0.135861, -0.117173, -0.153781, 0.025358, -0.355686, 0.085595, -0.375797, 0.106502, 0.096021, 0.099909, 0.082887, 0.0789, 0.118033, 0.120208, 0.118602, 0.298108, 0.298366, 0.072623, 0.118493, 0.118251, 0.123669, 0.134061, 0.09372, 0.078288, 0.076265, 0.063195, 0.070592, 0.069073, 0.075098, 0.049431, 0.10512, 0.107074, 0.093037, 0.118243, 0.114796, 0.108267]"
NC(=O)Cc1cc(Br)c(-c2ccc(N)cc2)s1,"[-0.708248, 0.653197, -0.601023, -0.294532, 0.060779, -0.219913, 0.042984, -0.102036, -0.045796, 0.020211, -0.105772, -0.226346, 0.307863, -0.669182, -0.229322, -0.110351, 0.013902, 0.336846, 0.353668, 0.14071, 0.128965, 0.146502, 0.108311, 0.119497, 0.328026, 0.321256, 0.121504, 0.108301]"
Fc1c(N)nc(=O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)O[C@@H]2C)c1,"[-0.128727, 0.056168, 0.416539, -0.627116, -0.580891, 0.627617, -0.557583, -0.159269, 0.233893, -0.351461, 0.35126, -0.026518, -0.288789, 0.57176, -0.525405, -0.067539, -0.091896, -0.096773, -0.077169, -0.099256, -0.097642, -0.345955, 0.190248, -0.410484, -0.058519, 0.357345, 0.355422, 0.059302, 0.043872, 0.102657, 0.098893, 0.1143, 0.106677, 0.105279, 0.108675, 0.115072, 0.052196, 0.134038, 0.124445, 0.11785, 0.147488]"
Cc1ccc(-c2nc(C3NC(=O)c4n[nH]c(C)c4N3)cs2)cc1,"[-0.380051, 0.168704, -0.157557, -0.106236, 0.022258, 0.164736, -0.389016, 0.141928, 0.26768, -0.470223, 0.546461, -0.577371, -0.062464, -0.263949, -0.138675, 0.120366, -0.374491, 0.047098, -0.422398, -0.254508, 0.063697, -0.119433, -0.154327, 0.120248, 0.120466, 0.122261, 0.114195, 0.111427, 0.035004, 0.322615, 0.314184, 0.124031, 0.132441, 0.13016, 0.285212, 0.177052, 0.106134, 0.11234]"
Nc1occ2nc(-c3ccco3)n(Cc3ccccc3)c12,"[-0.699767, 0.283703, -0.198929, -0.071938, 0.085905, -0.438396, 0.247047, 0.120161, -0.198208, -0.199127, 0.042647, -0.132346, -0.070858, -0.059483, 0.073436, -0.137802, -0.083862, -0.109609, -0.09269, -0.148982, -0.080852, 0.314497, 0.316622, 0.126767, 0.135438, 0.146083, 0.119489, 0.100167, 0.085206, 0.100999, 0.104791, 0.105103, 0.105829, 0.108961]"
O=C1Nc2cc(Cl)c(Br)c(Cl)c2C1=O,"[-0.453348, 0.470824, -0.417937, 0.269447, -0.260358, 0.170452, -0.063458, -0.051513, -0.064931, 0.154679, -0.034849, -0.204655, 0.345783, -0.376374, 0.354013, 0.162226]"
O(c1cc2c(n3c4c2CCCC4=NNCC3)cc1)C,"[-0.226949, 0.237463, -0.261421, -0.017641, 0.092291, -0.080201, 0.011567, -0.053528, -0.137984, -0.118784, -0.183946, 0.147753, -0.295482, -0.2349, -0.039262, -0.031242, -0.16631, -0.236314, -0.128704, 0.128988, 0.083013, 0.077905, 0.073826, 0.071995, 0.088016, 0.085912, 0.259265, 0.092419, 0.075079, 0.094066, 0.079441, 0.112074, 0.113757, 0.09141, 0.105458, 0.090971]"
Cn1cnn(-c2ccc(NC(=O)NC3CC3c3ccccc3)cc2)c1=O,"[-0.204863, -0.09427, 0.089487, -0.313811, -0.030872, 0.154331, -0.171426, -0.197417, 0.241413, -0.468885, 0.679281, -0.576922, -0.487436, 0.131346, -0.304233, -0.100558, 0.094869, -0.162393, -0.092253, -0.120068, -0.092083, -0.156876, -0.179045, -0.160737, 0.512417, -0.558307, 0.118031, 0.127665, 0.113824, 0.138003, 0.129055, 0.123666, 0.309321, 0.302281, 0.085981, 0.129049, 0.125099, 0.096899, 0.105449, 0.100798, 0.102244, 0.103517, 0.107575, 0.129685, 0.121169]"
O=C1C2C=COC2C2c3ccccc3CCC2N1Cc1ccccc1,"[-0.553834, 0.493053, -0.130573, -0.251541, 0.057691, -0.244974, 0.151161, -0.114284, 0.030411, -0.143728, -0.111383, -0.100982, -0.157537, 0.057835, -0.153547, -0.175225, 0.105536, -0.209131, -0.061952, 0.085287, -0.156304, -0.094308, -0.11386, -0.088775, -0.142541, 0.103737, 0.141135, 0.117658, 0.05835, 0.087429, 0.10715, 0.104333, 0.09905, 0.103824, 0.090387, 0.086006, 0.086211, 0.079083, 0.053165, 0.086038, 0.099982, 0.104744, 0.101396, 0.1029, 0.101033, 0.109894]"
CCC(c1cccs1)n1cnnc1SCC(=O)O,"[-0.323623, -0.123552, 0.101678, -0.038132, -0.160141, -0.112473, -0.185526, 0.06591, -0.083797, 0.077575, -0.260035, -0.299456, 0.179144, -0.03252, -0.295805, 0.715709, -0.549206, -0.544612, 0.10329, 0.111657, 0.11081, 0.095028, 0.082137, 0.080956, 0.129456, 0.125651, 0.154371, 0.128484, 0.161534, 0.15893, 0.426559]"
O=C(O)CSc1nccn1C(C1CC1)C1CC1,"[-0.556241, 0.703869, -0.544677, -0.299923, -0.050412, 0.200278, -0.4275, -0.035965, -0.119423, -0.040957, 0.099177, -0.067327, -0.233612, -0.225571, -0.064666, -0.230235, -0.22588, 0.419467, 0.168782, 0.147573, 0.117392, 0.129431, 0.074621, 0.083102, 0.108077, 0.111333, 0.113053, 0.111486, 0.08255, 0.112924, 0.111661, 0.114778, 0.112833]"
COC(=O)c1nc2ccc(F)cc2c2oc(C(C)(C)O)cc12,"[-0.129565, -0.243902, 0.570189, -0.502157, 0.100571, -0.386945, 0.193343, -0.115184, -0.210169, 0.308172, -0.159361, -0.262999, -0.020797, 0.182092, -0.165749, 0.177991, 0.373098, -0.436017, -0.437377, -0.580266, -0.264403, -0.060653, 0.108506, 0.114717, 0.105515, 0.127245, 0.142026, 0.148454, 0.127484, 0.126538, 0.129908, 0.127777, 0.126772, 0.12976, 0.393273, 0.162112]"
COc1ccc(Oc2c(O)[nH]c(SC)nc2=O)cc1,"[-0.128231, -0.224183, 0.237745, -0.182788, -0.198142, 0.222731, -0.213653, -0.134702, 0.401305, -0.463011, -0.378649, 0.361797, -0.059343, -0.328187, -0.504639, 0.51164, -0.525159, -0.180626, -0.219516, 0.107483, 0.094028, 0.092413, 0.129739, 0.11864, 0.419764, 0.345155, 0.14036, 0.152332, 0.147745, 0.136277, 0.121676]"
s1c(C=NN=C2S[C@@H](CC=C)C(=O)N2)ccc1,"[0.080853, -0.024946, 0.063725, -0.184909, -0.339049, 0.320167, -0.075589, -0.10355, -0.14603, -0.021466, -0.337294, 0.569953, -0.514429, -0.413131, -0.150134, -0.120917, -0.17132, 0.104072, 0.127505, 0.103466, 0.098982, 0.091337, 0.13579, 0.141378, 0.349781, 0.134933, 0.127308, 0.153513]"
ClCC(=O)N(NC(=O)C(O)(CCC)CCC)c1ccccc1,"[-0.12672, -0.177467, 0.505616, -0.497752, -0.116391, -0.322249, 0.463083, -0.497304, 0.225541, -0.542833, -0.22014, -0.059897, -0.328159, -0.204396, -0.062424, -0.325084, 0.143603, -0.157153, -0.089052, -0.09318, -0.082121, -0.163233, 0.15156, 0.139569, 0.292727, 0.370256, 0.086608, 0.085527, 0.068567, 0.063664, 0.097985, 0.09637, 0.100624, 0.088675, 0.080698, 0.067445, 0.076037, 0.097618, 0.097922, 0.099046, 0.119325, 0.108055, 0.104889, 0.105161, 0.129386]"
CCOC(=O)c1nc(C)n(CC2CCOC2)c1N,"[-0.365202, 0.124071, -0.279054, 0.557157, -0.584791, -0.161583, -0.458173, 0.32982, -0.416107, -0.12891, -0.056781, -0.013131, -0.192874, 0.073836, -0.310397, 0.033849, 0.313227, -0.650914, 0.115157, 0.115858, 0.110972, 0.062756, 0.061451, 0.125445, 0.132972, 0.154718, 0.101005, 0.084745, 0.057743, 0.080569, 0.094484, 0.041551, 0.064278, 0.064385, 0.050441, 0.338769, 0.328657]"
CS(=O)(=O)c1nc2ccnc(Br)c2s1,"[-0.517472, 1.147475, -0.569575, -0.570207, 0.015649, -0.319846, 0.237882, -0.19516, 0.110604, -0.327703, 0.230773, -0.092695, -0.116542, 0.137268, 0.20738, 0.187194, 0.187073, 0.147229, 0.100673]"
NCCC1Cc2nonc2-c2onc(C(=O)O)c21,"[-0.697373, 0.077997, -0.211719, 0.028716, -0.206508, 0.174497, -0.231465, 0.066813, -0.191413, 0.058542, 0.133777, -0.015239, -0.167398, 0.00332, 0.649958, -0.516257, -0.51601, -0.053699, 0.28518, 0.287762, 0.058045, 0.058569, 0.085715, 0.081665, 0.082262, 0.125422, 0.120645, 0.428197]"
Cc1nc2ccccc2n1S(=O)(=O)N1CCOCC1,"[-0.436124, 0.421262, -0.469679, 0.149366, -0.158281, -0.111001, -0.099697, -0.182129, 0.116205, -0.30433, 1.202506, -0.531803, -0.523862, -0.316878, -0.055352, 0.045007, -0.289532, 0.040403, -0.055091, 0.154825, 0.152824, 0.142809, 0.125602, 0.104777, 0.108299, 0.126711, 0.08245, 0.09412, 0.087833, 0.058558, 0.085172, 0.056945, 0.100259, 0.077823]"
CC1=C(C(=O)O)CC(=O)N1c1c(C)cc(C)cc1C,"[-0.404699, 0.278858, -0.241335, 0.643182, -0.59172, -0.559273, -0.282519, 0.551716, -0.512661, -0.208259, 0.035699, 0.109131, -0.369023, -0.236857, 0.176375, -0.374507, -0.235051, 0.111581, -0.373363, 0.144633, 0.141586, 0.150015, 0.421686, 0.147671, 0.147476, 0.121838, 0.126961, 0.118867, 0.11664, 0.118216, 0.119325, 0.120742, 0.115662, 0.124709, 0.126817, 0.119882]"
CC(C)c1cc(C(=O)N2CCNC(C(=O)O)C2)cs1,"[-0.366167, 0.105214, -0.365194, 0.019104, -0.219134, -0.042994, 0.489899, -0.535507, -0.175442, -0.057044, -0.008494, -0.445431, -0.014494, 0.635405, -0.535866, -0.530267, -0.061751, -0.217028, 0.072884, 0.109605, 0.111861, 0.10681, 0.068634, 0.111453, 0.105926, 0.10778, 0.133686, 0.081167, 0.088145, 0.055609, 0.083203, 0.274816, 0.080511, 0.382185, 0.108965, 0.081251, 0.160702]"
CC1CC=C(CNCCC2=c3ccccc3=NC2)O1,"[-0.401072, 0.260535, -0.163939, -0.320241, 0.220977, -0.053452, -0.426308, 0.027505, -0.206393, 0.094039, -0.066739, -0.105356, -0.11725, -0.065564, -0.176044, 0.238484, -0.460785, -0.076586, -0.296586, 0.120426, 0.118574, 0.117114, 0.03348, 0.082259, 0.08692, 0.133891, 0.079807, 0.095317, 0.24697, 0.069401, 0.057778, 0.09269, 0.088412, 0.094622, 0.105891, 0.107217, 0.118512, 0.123561, 0.121935]"
CC(C)CC=C(c1ccccc1)C(n1cncn1)n1cncn1,"[-0.365295, 0.131207, -0.366462, -0.15426, -0.101102, -0.067769, 0.074032, -0.136629, -0.089696, -0.099794, -0.083401, -0.132196, 0.125601, 0.063573, 0.106441, -0.407345, 0.15729, -0.313325, 0.076082, 0.101321, -0.41221, 0.149131, -0.320856, 0.10693, 0.0979, 0.107405, 0.036906, 0.105183, 0.103543, 0.103103, 0.079957, 0.089292, 0.094253, 0.114912, 0.105052, 0.105493, 0.104869, 0.095715, 0.11324, 0.122239, 0.12735, 0.126138, 0.126182]"
O(c1nc(C)ccc1C(=NO)N(CC#N)C)c1cnccc1,"[-0.251094, 0.389732, -0.454606, 0.347386, -0.406808, -0.238214, -0.03842, -0.158024, 0.257466, -0.254358, -0.37206, -0.139747, -0.065796, 0.307278, -0.455323, -0.231583, 0.21452, -0.00686, -0.327186, 0.072933, -0.127295, -0.144772, 0.131512, 0.130741, 0.132363, 0.127092, 0.122815, 0.383755, 0.115475, 0.138956, 0.104644, 0.114837, 0.117541, 0.110793, 0.087522, 0.123349, 0.141435]"
c1ccc2c(c1)ccc1onc(CCN3CCNCC3)c21,"[-0.106193, -0.081145, -0.143352, 0.07117, 0.047498, -0.130399, -0.109906, -0.181259, 0.207621, -0.081883, -0.272462, 0.197415, -0.211503, -0.030372, -0.202068, -0.05705, -0.007059, -0.43858, 0.002127, -0.058577, -0.153373, 0.108879, 0.104208, 0.091477, 0.10856, 0.117581, 0.139706, 0.101679, 0.104613, 0.075398, 0.062469, 0.072868, 0.042821, 0.068992, 0.05533, 0.240342, 0.070044, 0.063011, 0.04936, 0.062013]"
c1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C1N2,"[-0.146021, -0.093862, -0.2218, 0.194893, -0.014492, -0.136589, -0.047054, -0.256899, -0.025258, -0.163546, -0.076965, 0.055266, -0.326724, 0.169571, -0.203037, -0.108897, -0.137394, -0.133881, -0.038603, 0.195125, -0.443043, 0.099683, 0.102892, 0.116127, 0.109905, 0.080843, 0.059295, 0.068551, 0.07689, 0.076806, 0.091151, 0.309077, 0.118038, 0.097785, 0.099653, 0.105608, 0.056531, 0.290372]"
O=C(NCC(O)c1ccco1)Nc1sc2ccccc2c1Cl,"[-0.555057, 0.669995, -0.457498, -0.029587, 0.165127, -0.563084, 0.137066, -0.242289, -0.205107, 0.024481, -0.161282, -0.428703, 0.128456, 0.01197, 0.002094, -0.132739, -0.106456, -0.102534, -0.13724, 0.018798, -0.059203, -0.084143, 0.314974, 0.08693, 0.098994, 0.059761, 0.378422, 0.151571, 0.144291, 0.115158, 0.324325, 0.119225, 0.105399, 0.104084, 0.103801]"
P(=O)(N(CC)CC)(c1ccccc1)c1n2c(nc1C)cccc2,"[0.933631, -0.729167, -0.356564, 0.046894, -0.353515, 0.0479, -0.35982, -0.178869, -0.082273, -0.08778, -0.079287, -0.093103, -0.06825, -0.311913, 0.058197, 0.299381, -0.512714, 0.30269, -0.384837, -0.196178, -0.063536, -0.164563, 0.005666, 0.055716, 0.086854, 0.11292, 0.101883, 0.107739, 0.058526, 0.06243, 0.100346, 0.107865, 0.116211, 0.101497, 0.104769, 0.105536, 0.105765, 0.116146, 0.125886, 0.133867, 0.127935, 0.144779, 0.113998, 0.128294, 0.109049]"
O[C@@H](CN1CCNCC1)[C@H](c1ccccc1)n1ccc2ccccc12,"[-0.528952, 0.190461, -0.129661, -0.186367, -0.052272, -0.010229, -0.444173, -0.013529, -0.056386, 0.011105, 0.05264, -0.133541, -0.08079, -0.108448, -0.087998, -0.151294, -0.07783, -0.044949, -0.269516, 0.02488, -0.136808, -0.132575, -0.104436, -0.189471, 0.115905, 0.366776, 0.054152, 0.070218, 0.080351, 0.062428, 0.050073, 0.070317, 0.06155, 0.229755, 0.059898, 0.052044, 0.051815, 0.071052, 0.082568, 0.099657, 0.104398, 0.103791, 0.104096, 0.104391, 0.10603, 0.136219, 0.109504, 0.098063, 0.10157, 0.11352]"
NCc1cnc2ccccc2c1-n1cc(Br)cn1,"[-0.687166, 0.044287, -0.036767, 0.078084, -0.369763, 0.208366, -0.157426, -0.082438, -0.082987, -0.126705, -0.030678, 0.076044, 0.147684, -0.124336, -0.003284, -0.083411, -0.052633, -0.278669, 0.289071, 0.292407, 0.074404, 0.079763, 0.08582, 0.12062, 0.111934, 0.109067, 0.103486, 0.15284, 0.142385]"
Cn1cnc2c1CCN(C(=O)OC(C)(C)C)C2CO,"[-0.223207, 0.030746, 0.05595, -0.447609, 0.052151, 0.040493, -0.184873, -0.007579, -0.272104, 0.671857, -0.576392, -0.355237, 0.455881, -0.439752, -0.421442, -0.437804, 0.058341, 0.070788, -0.540208, 0.115456, 0.127005, 0.114116, 0.118178, 0.10185, 0.095971, 0.087043, 0.063603, 0.121971, 0.124851, 0.128889, 0.120265, 0.11996, 0.120662, 0.129243, 0.12239, 0.124292, 0.070187, 0.073793, 0.040736, 0.34954]"
CCOc1nc2c(c(-c3ccccc3)c1C#N)c1nc[nH]c(=O)c1n2C,"[-0.365817, 0.123163, -0.233292, 0.415056, -0.484555, 0.291384, -0.178493, 0.119735, 0.060579, -0.1247, -0.091125, -0.094766, -0.089196, -0.125584, -0.175765, 0.303235, -0.456046, 0.166015, -0.397926, 0.246137, -0.372671, 0.501662, -0.568395, -0.104129, 0.024228, -0.213976, 0.11904, 0.116785, 0.119133, 0.065313, 0.067595, 0.110626, 0.105112, 0.10203, 0.104757, 0.110301, 0.094856, 0.341899, 0.120839, 0.124906, 0.122053]"
CC(CO)(Cn1nnc2ccccc12)c1ccccc1O,"[-0.388875, 0.113266, 0.059851, -0.536294, -0.111658, 0.087922, -0.109553, -0.284313, 0.106109, -0.132454, -0.111348, -0.08283, -0.16336, 0.065853, -0.079165, -0.121847, -0.140079, -0.067752, -0.253931, 0.280366, -0.469504, 0.118563, 0.109791, 0.116364, 0.0485, 0.069114, 0.358065, 0.098489, 0.103941, 0.12672, 0.10932, 0.109467, 0.119142, 0.112929, 0.105824, 0.107769, 0.127699, 0.397897]"
CN1CCN(C)C1c1cccc(C2N(C)CCN2C)c1,"[-0.22491, -0.20943, -0.046018, -0.046049, -0.212426, -0.22483, 0.151444, 0.044457, -0.142772, -0.088457, -0.142095, 0.044025, 0.147312, -0.209319, -0.230993, -0.042168, -0.047842, -0.206448, -0.227345, -0.207838, 0.09857, 0.072837, 0.097616, 0.054603, 0.076184, 0.076783, 0.055114, 0.097981, 0.073313, 0.09858, 0.05823, 0.099997, 0.099452, 0.099222, 0.058381, 0.099567, 0.0746, 0.09933, 0.053406, 0.075468, 0.055009, 0.077342, 0.099034, 0.072965, 0.098891, 0.099229]"
CCCCC1(CCO)C(=O)N=C(Nc2ccccc2)N=C1O,"[-0.327834, -0.074664, -0.13257, -0.147574, -0.088974, -0.200089, 0.125191, -0.556393, 0.56256, -0.518886, -0.656547, 0.598224, -0.367525, 0.229872, -0.178371, -0.0848, -0.116103, -0.082734, -0.195559, -0.574953, 0.535773, -0.44895, 0.098641, 0.097821, 0.099265, 0.070283, 0.054147, 0.073559, 0.069612, 0.084824, 0.091611, 0.087732, 0.097142, 0.039112, 0.074374, 0.359142, 0.319158, 0.118264, 0.108538, 0.106192, 0.108526, 0.125004, 0.417959]"
S1C(c2ccc(OC(=O)NCCCC)cc2)=NCC1,"[-0.152431, 0.207182, 0.013135, -0.094298, -0.19993, 0.28118, -0.304239, 0.718483, -0.603698, -0.477058, 0.03754, -0.156525, -0.072994, -0.324216, -0.200077, -0.097221, -0.385131, 0.039775, -0.147639, 0.111734, 0.143602, 0.325736, 0.060408, 0.069928, 0.078827, 0.079521, 0.066622, 0.065996, 0.097258, 0.097967, 0.097379, 0.137119, 0.116684, 0.081041, 0.080535, 0.104325, 0.103483]"
Cc1cc(C)n2c3c(c(C#N)c2n1)CC(C)(C)OC3,"[-0.411392, 0.360554, -0.34547, 0.299266, -0.409639, -0.06112, 0.011392, 0.025334, -0.195448, 0.315444, -0.492658, 0.268309, -0.429485, -0.24672, 0.3859, -0.422944, -0.435819, -0.317618, 0.015618, 0.138801, 0.127113, 0.139171, 0.144987, 0.143278, 0.142876, 0.147698, 0.110167, 0.113549, 0.12078, 0.121975, 0.121139, 0.130898, 0.124346, 0.113865, 0.087204, 0.058648]"
COc1cccc(C(C)=CC(=O)NC2(CCO)CCCCC2)c1,"[-0.130237, -0.217326, 0.270141, -0.259239, -0.060872, -0.189135, 0.082021, 0.17812, -0.378348, -0.350982, 0.595633, -0.556053, -0.492915, 0.292389, -0.271216, 0.135031, -0.56244, -0.205214, -0.111427, -0.120382, -0.120081, -0.204401, -0.271203, 0.095185, 0.108562, 0.095267, 0.119212, 0.107519, 0.109616, 0.12608, 0.126274, 0.123387, 0.13377, 0.294113, 0.085786, 0.094784, 0.055749, 0.039072, 0.371234, 0.085679, 0.088682, 0.068118, 0.063137, 0.06204, 0.062669, 0.058584, 0.07238, 0.084532, 0.086502, 0.130203]"
Cc1nn(C)cc1C=C1CC(=O)n2c1nc1ccccc21,"[-0.380957, 0.214869, -0.394525, 0.227989, -0.256265, -0.130882, -0.081434, -0.103055, -0.01051, -0.298454, 0.571672, -0.499489, -0.199727, 0.283524, -0.461282, 0.155979, -0.162423, -0.104261, -0.100746, -0.171536, 0.122161, 0.130555, 0.136274, 0.129511, 0.126579, 0.125544, 0.132577, 0.129192, 0.117215, 0.142201, 0.142012, 0.125656, 0.107597, 0.107224, 0.127213]"
O=c1c(C(=NO)CC)c(O)n(-c2ccccc2)c2c1CCCC2,"[-0.528923, 0.379731, -0.314875, 0.255084, -0.237284, -0.382078, -0.132494, -0.322061, 0.39578, -0.475301, -0.192005, 0.149794, -0.160908, -0.076844, -0.089171, -0.076819, -0.164182, 0.168751, -0.143427, -0.12825, -0.130629, -0.108953, -0.187115, 0.376304, 0.087102, 0.085801, 0.110036, 0.095392, 0.09998, 0.392187, 0.136439, 0.114435, 0.112056, 0.114577, 0.135188, 0.078554, 0.084674, 0.073658, 0.072706, 0.074279, 0.07314, 0.091797, 0.093873]"
Cc1ccc(S(=O)(=O)N2CC=CCS2=O)cc1,"[-0.384527, 0.186164, -0.16206, -0.076116, -0.123804, 1.12857, -0.561548, -0.551248, -0.425355, 0.015482, -0.130417, -0.094116, -0.23569, 0.653847, -0.587645, -0.061693, -0.153495, 0.121845, 0.128813, 0.124343, 0.118833, 0.120881, 0.104422, 0.078038, 0.11566, 0.1111, 0.145797, 0.147965, 0.124261, 0.121692]"
Cc1cccnc1NS(=O)(=O)c1ccc(F)cc1C(F)(F)F,"[-0.359805, 0.0204, -0.094024, -0.189872, 0.09979, -0.393352, 0.350698, -0.552703, 1.176552, -0.560156, -0.547326, -0.135183, -0.031326, -0.199079, 0.338007, -0.145474, -0.206957, -0.066628, 0.758459, -0.234918, -0.229439, -0.250742, 0.128066, 0.120215, 0.1176, 0.112091, 0.116409, 0.086407, 0.316444, 0.137947, 0.157991, 0.159909]"
Cn1nc(N)c2cc(Br)c(C3CC3)nc12,"[-0.234672, 0.114035, -0.432181, 0.347346, -0.666458, -0.161973, -0.082938, -0.015132, -0.104278, 0.225866, -0.05856, -0.224758, -0.224401, -0.418256, 0.238155, 0.126829, 0.118864, 0.114011, 0.333686, 0.336187, 0.12882, 0.097065, 0.116225, 0.104106, 0.105727, 0.116685]"
O=C(NC1(c2cc(F)ccc2F)CC1)C1CC2(CCNCC2)CN1,"[-0.53024, 0.51749, -0.462583, 0.264936, -0.065442, -0.236395, 0.282328, -0.164193, -0.207603, -0.199512, 0.233632, -0.155951, -0.281052, -0.258792, 0.050473, -0.222296, 0.150448, -0.213706, 0.019792, -0.448626, 0.021146, -0.206225, -0.029739, -0.454215, 0.300925, 0.147474, 0.144613, 0.143796, 0.12729, 0.129361, 0.127092, 0.129162, 0.054914, 0.08177, 0.089637, 0.079093, 0.077141, 0.062534, 0.047267, 0.232464, 0.058691, 0.06046, 0.071436, 0.078814, 0.052086, 0.053977, 0.24633]"
O=C1C(=O)N(CN(C2CCCC2)C2CC2)c2ccccc21,"[-0.39298, 0.339777, 0.400886, -0.454053, -0.199232, 0.084329, -0.253741, 0.134557, -0.19417, -0.107203, -0.115598, -0.177738, 0.096313, -0.268528, -0.254047, 0.180031, -0.186106, -0.030902, -0.142853, -0.043251, -0.143809, 0.081262, 0.080562, 0.030199, 0.071253, 0.078117, 0.062652, 0.060756, 0.065356, 0.061836, 0.076289, 0.081182, 0.060103, 0.117605, 0.110391, 0.119768, 0.11953, 0.115036, 0.108017, 0.112133, 0.116272]"
O=C1Nc2c(cc(F)c(F)c2Br)C1=O,"[-0.447737, 0.471256, -0.405752, 0.195015, -0.121555, -0.142852, 0.16055, -0.124186, 0.186327, -0.101374, -0.10035, -0.024831, 0.337376, -0.37447, 0.331652, 0.160929]"
Cc1ccc(OCc2c(C#N)nnn2C(C)C)cc1,"[-0.370684, 0.128082, -0.134091, -0.207966, 0.247806, -0.241167, 0.015755, 0.066148, 0.017932, 0.2833, -0.419073, -0.229698, -0.102774, 0.08166, 0.195785, -0.387599, -0.393614, -0.241666, -0.134434, 0.114692, 0.115179, 0.116008, 0.110079, 0.127678, 0.100516, 0.093633, 0.070326, 0.120492, 0.1286, 0.122657, 0.120927, 0.120745, 0.131216, 0.122748, 0.110804]"
N=C(N)Sc1cn(Cc2ccccc2)c2ccccc12,"[-0.746887, 0.480611, -0.682255, -0.158686, -0.078924, -0.075152, -0.007955, -0.071765, 0.072457, -0.149009, -0.094927, -0.101818, -0.091459, -0.138453, 0.105465, -0.178764, -0.101827, -0.122303, -0.123186, -0.014304, 0.313282, 0.339915, 0.340438, 0.132308, 0.093641, 0.107784, 0.106209, 0.106275, 0.104833, 0.107333, 0.105135, 0.110581, 0.104175, 0.103317, 0.103915]"
NC(c1nc(CC2CCCO2)no1)C1CCCCC1,"[-0.680599, 0.085806, 0.347611, -0.498575, 0.360581, -0.280312, 0.225601, -0.195826, -0.149253, 0.07162, -0.330252, -0.305322, -0.096464, -0.007409, -0.169105, -0.116987, -0.12697, -0.12326, -0.150339, 0.298907, 0.29047, 0.083793, 0.121269, 0.126129, 0.040578, 0.087362, 0.085197, 0.077922, 0.078967, 0.056752, 0.040112, 0.064775, 0.078309, 0.073603, 0.066643, 0.067011, 0.067204, 0.062408, 0.066689, 0.066777, 0.073573, 0.065002]"
Nc1nc2cccc(Oc3cccc4cccnc34)n2n1,"[-0.675103, 0.543592, -0.596098, 0.315849, -0.243769, -0.033723, -0.296196, 0.338174, -0.22368, 0.200118, -0.1966, -0.068406, -0.159245, 0.044818, -0.079208, -0.1525, 0.115747, -0.326599, 0.098062, 0.051907, -0.444299, 0.346926, 0.349363, 0.141487, 0.115893, 0.150056, 0.138709, 0.110531, 0.111665, 0.116698, 0.12111, 0.084722]"
C[C@]1(C(=O)O)CSC(c2cccc(O)c2O)=N1,"[-0.389933, 0.198084, 0.628033, -0.532952, -0.541327, -0.202744, -0.111909, 0.254248, -0.07542, -0.13168, -0.102456, -0.224929, 0.192597, -0.498485, 0.189117, -0.464496, -0.4068, 0.13223, 0.125894, 0.13026, 0.42429, 0.120223, 0.119514, 0.116617, 0.108558, 0.129634, 0.412996, 0.400837]"
CCCC(C)c1cc(NC(=O)c2cnc(C3CCCO3)s2)[nH]n1,"[-0.327808, -0.073568, -0.152589, 0.028907, -0.353719, 0.180821, -0.413675, 0.326955, -0.423568, 0.548139, -0.529742, -0.178962, 0.032313, -0.355984, 0.136738, 0.164074, -0.177848, -0.152002, 0.075728, -0.317537, 0.095861, -0.186042, -0.349247, 0.097461, 0.094804, 0.098286, 0.064474, 0.062721, 0.071243, 0.070313, 0.065852, 0.103546, 0.10562, 0.105919, 0.159561, 0.33121, 0.120973, 0.074491, 0.092109, 0.096246, 0.088142, 0.081056, 0.045946, 0.058171, 0.31461]"
CN(C(=O)c1ccc(F)cc1I)c1cn[nH]c1,"[-0.216909, -0.117673, 0.461969, -0.514627, -0.082111, -0.060537, -0.216997, 0.319817, -0.156313, -0.251463, 0.060159, -0.050581, 0.085912, -0.097288, -0.279056, -0.082287, -0.14164, 0.118911, 0.102603, 0.114529, 0.126456, 0.144879, 0.15396, 0.138858, 0.308325, 0.131103]"
CCC(=O)n1nc(-c2ccccc2Cl)nc1N,"[-0.308727, -0.217076, 0.561276, -0.492964, -0.09062, -0.383027, 0.327353, -0.035474, -0.095692, -0.104244, -0.071786, -0.161308, 0.13484, -0.11525, -0.573002, 0.531542, -0.64959, 0.112529, 0.10631, 0.107233, 0.124403, 0.123289, 0.11675, 0.11041, 0.11287, 0.128355, 0.343278, 0.35832]"
Cc1cccn2c(CN3C(C)CCCC3C)c(CC(=O)O)nc12,"[-0.355626, 0.073064, -0.150229, -0.157748, -0.01043, 0.007575, -0.011585, -0.083916, -0.258558, 0.166938, -0.395144, -0.172606, -0.109827, -0.18334, 0.168291, -0.385676, 0.154405, -0.337, 0.702586, -0.563863, -0.534302, -0.490106, 0.232923, 0.125856, 0.123212, 0.123578, 0.121419, 0.129013, 0.108652, 0.090713, 0.087517, 0.01116, 0.116903, 0.100693, 0.113628, 0.075092, 0.080964, 0.066929, 0.065182, 0.08063, 0.068344, 0.029425, 0.106906, 0.108117, 0.104922, 0.134452, 0.144992, 0.375875]"
Cc1ccc(S(=O)(=O)c2nnn(-c3ccccc3)c2C)cc1C,"[-0.372406, 0.124702, -0.152107, -0.081639, -0.110218, 1.066537, -0.567848, -0.58245, -0.153015, -0.195992, -0.121158, 0.052166, 0.147227, -0.164066, -0.077492, -0.097576, -0.073162, -0.16271, 0.206491, -0.4019, -0.1493, 0.108403, -0.367965, 0.122768, 0.123176, 0.122068, 0.118199, 0.115914, 0.125649, 0.113999, 0.111317, 0.114785, 0.128936, 0.148802, 0.139466, 0.156473, 0.120676, 0.123587, 0.12038, 0.119283]"
O=C(OC[C@@]1(O)[C@@H](O)[C@H](n2c3ncnc(N)c3nc2)OC1)NCC,"[-0.591427, 0.708977, -0.338304, -0.018073, 0.248737, -0.572712, 0.094931, -0.532319, 0.2398, -0.131015, 0.259308, -0.464828, 0.273262, -0.5073, 0.43847, -0.639952, -0.054451, -0.408582, 0.145919, -0.301345, -0.022014, -0.487083, 0.090973, -0.36591, 0.099126, 0.09349, 0.387261, 0.079174, 0.352499, 0.057964, 0.080019, 0.356315, 0.350104, 0.121778, 0.083931, 0.080227, 0.321001, 0.07724, 0.062069, 0.107508, 0.113221, 0.112014]"
CC(C)C12C=C3CCC4C(C)(C(=O)O)CCCC4(C)C3(CC1)OO2,"[-0.361517, 0.060435, -0.359742, 0.23784, -0.275136, 0.042092, -0.159869, -0.155974, -0.04612, 0.036025, -0.376094, 0.646633, -0.588432, -0.532148, -0.175952, -0.11004, -0.182292, 0.111608, -0.388319, 0.184631, -0.20095, -0.206032, -0.198001, -0.200959, 0.10287, 0.109044, 0.105049, 0.067235, 0.108205, 0.102047, 0.103478, 0.131823, 0.095792, 0.086611, 0.08025, 0.079829, 0.063596, 0.119664, 0.118257, 0.121415, 0.430178, 0.072979, 0.082173, 0.073, 0.073496, 0.082146, 0.070034, 0.111642, 0.111755, 0.118434, 0.094481, 0.095823, 0.094613, 0.092394]"
COc1cccc2c(CO)cn(C(C)(C)C(=O)O)c12,"[-0.13769, -0.169778, 0.182271, -0.270803, -0.09833, -0.180395, -0.020328, -0.108602, 0.11061, -0.583826, -0.1065, -0.049803, 0.195387, -0.411913, -0.412834, 0.624258, -0.544301, -0.528226, 0.016862, 0.10299, 0.1129, 0.103068, 0.123446, 0.106754, 0.109973, 0.045917, 0.076202, 0.373308, 0.133317, 0.131573, 0.132617, 0.125194, 0.127146, 0.120039, 0.12922, 0.440276]"
CC#CCCn1nc(C)c(S(=O)(=O)N2CCCCC2)c1C,"[-0.277231, -0.069366, -0.160262, -0.084095, -0.028685, 0.112032, -0.365697, 0.264529, -0.386534, -0.370648, 1.158485, -0.593222, -0.597659, -0.307207, -0.004748, -0.140119, -0.11534, -0.141844, -0.011552, 0.213669, -0.398991, 0.129401, 0.131384, 0.130048, 0.10686, 0.107694, 0.087002, 0.087986, 0.123222, 0.132997, 0.134576, 0.055335, 0.064342, 0.076372, 0.086394, 0.068424, 0.066822, 0.07137, 0.078649, 0.054391, 0.085197, 0.145318, 0.149287, 0.131414]"
CCCS(=O)(=O)c1cn2cccc(N)c2c1S(=O)(=O)CCC,"[-0.323193, -0.048673, -0.309313, 1.109065, -0.583012, -0.588362, -0.166868, -0.095438, 0.118852, -0.090007, -0.121118, -0.243066, 0.257599, -0.645477, 0.061496, -0.250203, 1.119, -0.599035, -0.58577, -0.305606, -0.053152, -0.323359, 0.110783, 0.103276, 0.10333, 0.081842, 0.080517, 0.128988, 0.134753, 0.140465, 0.119793, 0.127194, 0.127527, 0.326426, 0.328598, 0.151363, 0.134687, 0.072335, 0.079695, 0.102199, 0.104139, 0.107727]"
COC(=O)C1=CC(O)CN(Cc2cc(=O)[nH]c(=O)[nH]2)C1,"[-0.124985, -0.256262, 0.568352, -0.52558, -0.078258, -0.148627, 0.237795, -0.565252, -0.096006, -0.1745, -0.120704, 0.295673, -0.416958, 0.607926, -0.568877, -0.481214, 0.699732, -0.610529, -0.422439, -0.053419, 0.104744, 0.104649, 0.110517, 0.124553, 0.04305, 0.382328, 0.087321, 0.072014, 0.102566, 0.104625, 0.16467, 0.347881, 0.329927, 0.064949, 0.090339]"
NC(=O)C1(c2ccccc2)CCN(c2ccc(N)cc2)CC1,"[-0.707267, 0.587804, -0.568358, -0.007788, 0.062861, -0.152632, -0.0808, -0.102431, -0.091698, -0.140041, -0.191194, -0.018643, -0.222879, 0.140146, -0.167597, -0.225525, 0.282742, -0.686805, -0.223644, -0.162001, -0.009388, -0.194432, 0.349051, 0.331194, 0.105544, 0.100618, 0.102368, 0.105714, 0.109367, 0.082955, 0.087499, 0.065658, 0.075041, 0.109132, 0.116529, 0.323541, 0.314846, 0.111318, 0.091418, 0.061537, 0.053728, 0.091777, 0.090734]"
O=C1N(CCCC)c2c(cccc2)C12Oc1c(cccc1)NN2,"[-0.468387, 0.427146, -0.175352, -0.010628, -0.156481, -0.067739, -0.328552, 0.153399, -0.11927, -0.083267, -0.129803, -0.077526, -0.193665, 0.251028, -0.261715, 0.181538, 0.090018, -0.177522, -0.11837, -0.11285, -0.195457, -0.274513, -0.35379, 0.076539, 0.088751, 0.086271, 0.074324, 0.067496, 0.063423, 0.100664, 0.099487, 0.097556, 0.102856, 0.107103, 0.10758, 0.118637, 0.120268, 0.106036, 0.105877, 0.133369, 0.27439, 0.271131]"
s1c(=N[C@@H]2C[C@H](O)CCC2)n(C)nc1-c1ccc(C(=O)N)cc1,"[-0.058939, 0.259738, -0.458401, 0.184905, -0.240334, 0.266683, -0.593664, -0.212697, -0.112786, -0.187064, 0.035948, -0.230401, -0.282071, 0.12707, 0.051348, -0.115546, -0.106874, -0.039369, 0.599728, -0.577761, -0.716257, -0.097123, -0.111265, 0.030606, 0.093521, 0.091824, 0.014952, 0.376568, 0.084685, 0.076168, 0.067034, 0.073315, 0.076408, 0.089831, 0.111137, 0.117455, 0.131814, 0.115599, 0.115513, 0.359885, 0.34491, 0.122367, 0.121542]"
S=P1(N(c2ccccc2)C(=O)OC)OCCO1,"[-0.524869, 1.054678, -0.490376, 0.217232, -0.162622, -0.083621, -0.104445, -0.08049, -0.154649, 0.710883, -0.567478, -0.263942, -0.122275, -0.393065, 0.065663, 0.069869, -0.396387, 0.115584, 0.107723, 0.107305, 0.10778, 0.127554, 0.104536, 0.106594, 0.110939, 0.074538, 0.091324, 0.078977, 0.09304]"
COC1CCN(C2COc3ccccc3C2N)CC1,"[-0.127907, -0.288777, 0.198255, -0.22094, -0.020167, -0.232668, 0.009162, 0.009793, -0.246622, 0.219212, -0.221816, -0.079132, -0.141899, -0.110153, -0.075811, 0.142452, -0.707028, -0.027831, -0.211363, 0.074765, 0.098112, 0.075723, 0.028091, 0.089418, 0.085603, 0.048658, 0.06919, 0.060482, 0.065153, 0.078477, 0.128935, 0.102635, 0.102909, 0.106654, 0.059045, 0.283605, 0.285004, 0.070465, 0.042246, 0.090792, 0.087281]"
Cc1cccc(S(=O)(=O)N2CCC(C(C)(C)N)CC2)c1,"[-0.383434, 0.17342, -0.143931, -0.082801, -0.103, -0.095971, 1.10734, -0.572773, -0.57323, -0.316512, -0.004924, -0.175647, -0.055801, 0.357989, -0.399013, -0.405626, -0.74483, -0.172938, -0.007744, -0.152721, 0.125052, 0.125178, 0.122011, 0.113035, 0.113363, 0.120748, 0.060662, 0.082351, 0.079613, 0.078932, 0.05144, 0.113316, 0.115141, 0.109409, 0.110757, 0.109748, 0.111563, 0.281945, 0.290833, 0.087404, 0.082876, 0.080734, 0.060917, 0.12512]"
Cc1ccc(S(=O)(=O)Nc2c(O)oc3ccccc3c2=O)cc1,"[-0.378968, 0.184077, -0.164107, -0.056005, -0.130594, 1.166627, -0.570974, -0.576099, -0.504842, -0.108542, 0.43077, -0.457365, -0.235209, 0.252277, -0.204487, -0.054527, -0.118306, -0.068321, -0.135709, 0.369414, -0.49083, -0.072929, -0.159587, 0.120519, 0.126812, 0.122252, 0.11709, 0.115508, 0.325812, 0.426527, 0.140915, 0.112507, 0.115117, 0.119565, 0.122052, 0.11956]"
NCCc1cc(I)cc(F)n1,"[-0.660636, 0.091403, -0.224492, 0.322515, -0.249423, 0.139776, -0.068704, -0.314624, 0.472961, -0.170359, -0.480661, 0.280471, 0.280589, 0.062535, 0.031535, 0.100878, 0.10743, 0.117616, 0.16119]"
C[C@H]1NCCN2C(=O)c3c(cccc3C(F)(F)F)[C@H]12,"[-0.386516, 0.164849, -0.46461, 0.000213, -0.023971, -0.214323, 0.4636, -0.526126, -0.080959, 0.050378, -0.119197, -0.068166, -0.091978, -0.116171, 0.769439, -0.248041, -0.25566, -0.249967, 0.03, 0.122871, 0.114954, 0.114429, 0.042806, 0.246497, 0.051618, 0.074522, 0.078386, 0.08695, 0.118719, 0.11505, 0.123159, 0.077244]"
Clc1c([N+]([O-])=O)nn(CC(=O)NCc2cnccc2)c1C,"[-0.03044, -0.05399, 0.076515, 0.588952, -0.381378, -0.38231, -0.307631, 0.16079, -0.184871, 0.542882, -0.55006, -0.402651, -0.006226, 0.027338, 0.035101, -0.344219, 0.08591, -0.143366, -0.089263, 0.137695, -0.384062, 0.135178, 0.14321, 0.290353, 0.092625, 0.094065, 0.091073, 0.083951, 0.120587, 0.120229, 0.145524, 0.144302, 0.144186]"
O=C1NCC(C(=O)NC(c2ccccc2)c2cccs2)N1,"[-0.634275, 0.680638, -0.468601, 0.000687, 0.046693, 0.512493, -0.541025, -0.444147, 0.114234, 0.05112, -0.139824, -0.086916, -0.101595, -0.088764, -0.139651, -0.031284, -0.167211, -0.112077, -0.198989, 0.059881, -0.500058, 0.33536, 0.076109, 0.062477, 0.08171, 0.298363, 0.089478, 0.111886, 0.105862, 0.103915, 0.10452, 0.107742, 0.125277, 0.123094, 0.151399, 0.311479]"
Cc1csc(Sc2cc(C)nc3ncnn23)n1,"[-0.388714, 0.295085, -0.288704, 0.095612, 0.114642, -0.012107, 0.175962, -0.294035, 0.381169, -0.414413, -0.442162, 0.430016, -0.489995, 0.192532, -0.309338, 0.058611, -0.380592, 0.133175, 0.131532, 0.131608, 0.175567, 0.157916, 0.138875, 0.141393, 0.14023, 0.126133]"
CCc1cccc2c(-c3cn4cc(S(N)(=O)=O)ccc4n3)c[nH]c12,"[-0.321378, -0.109023, 0.024828, -0.174938, -0.118832, -0.133726, -0.009853, -0.103129, 0.189675, -0.218713, 0.064172, 0.014892, -0.18197, 1.233166, -0.809902, -0.605412, -0.589257, -0.086757, -0.177262, 0.287784, -0.462713, -0.02664, -0.276783, 0.097783, 0.097846, 0.100533, 0.105505, 0.07186, 0.083032, 0.103881, 0.100362, 0.100762, 0.148619, 0.138545, 0.363223, 0.362854, 0.129553, 0.148183, 0.120984, 0.318248]"
COCCNC(=O)[C@@H](C)n1c(C)csc1=NC(=O)c1ccco1,"[-0.133728, -0.235417, 0.024852, -0.009627, -0.396334, 0.507206, -0.555812, 0.064242, -0.371081, -0.118856, 0.242034, -0.389129, -0.326365, 0.06605, 0.30517, -0.539858, 0.514341, -0.543838, 0.062162, -0.177654, -0.209572, 0.073278, -0.128267, 0.091836, 0.081, 0.082874, 0.073429, 0.0589, 0.090435, 0.066571, 0.268786, 0.092759, 0.116505, 0.125555, 0.128899, 0.130475, 0.137706, 0.138374, 0.176353, 0.156054, 0.145051, 0.11464]"
[O-][N+](=O)c1c2oc(-c3ccccc3)cc(=O)c2c(O)c([N+]([O-])=O)c1O,"[-0.393816, 0.615501, -0.37471, -0.192711, 0.295063, -0.161607, 0.294713, -0.000473, -0.106452, -0.089395, -0.07471, -0.092946, -0.112042, -0.354796, 0.475954, -0.495779, -0.299496, 0.387632, -0.412753, -0.207215, 0.609601, -0.420727, -0.338221, 0.341077, -0.421349, 0.121499, 0.115608, 0.110034, 0.112785, 0.115087, 0.170095, 0.390841, 0.393706]"
Cc1c(C(=O)O)[nH]c2c(F)c(F)c(F)cc2c1=O,"[-0.347758, -0.000677, 0.03007, 0.62241, -0.54067, -0.50224, -0.277269, 0.117741, 0.102155, -0.101585, 0.087229, -0.095607, 0.19328, -0.122404, -0.215879, -0.086658, 0.367232, -0.495664, 0.122559, 0.121778, 0.118362, 0.433653, 0.310316, 0.159625]"
s1c(=NC2CC2)n(C2CC2)c(=O)cc1C(=O)OC,"[-0.002715, 0.28639, -0.395064, 0.13942, -0.264115, -0.251986, -0.18563, 0.106704, -0.240781, -0.254124, 0.525259, -0.513449, -0.253508, -0.033133, 0.5844, -0.497516, -0.236423, -0.124969, 0.074816, 0.116379, 0.115712, 0.122609, 0.111486, 0.078487, 0.12353, 0.129052, 0.125946, 0.121992, 0.157705, 0.116049, 0.10907, 0.108404]"
Clc1nc(N)nc(NCC2(CO)CC(=O)C2)c1C=NO,"[-0.104253, 0.322913, -0.55375, 0.628559, -0.674408, -0.57297, 0.425328, -0.342446, -0.032976, 0.121759, 0.065652, -0.534847, -0.345173, 0.543823, -0.478376, -0.348927, -0.240793, 0.056307, -0.155259, -0.395057, 0.360983, 0.353534, 0.246249, 0.081537, 0.077158, 0.049963, 0.054024, 0.375772, 0.134861, 0.138423, 0.13376, 0.134729, 0.094106, 0.379794]"
O=C1N(C(Nc2ccccc2)c2ccccc2)C(=O)CC1,"[-0.509686, 0.560344, -0.286955, 0.232175, -0.457089, 0.250706, -0.217156, -0.076005, -0.154054, -0.075051, -0.218412, 0.010952, -0.137023, -0.089929, -0.103233, -0.088737, -0.123568, 0.560709, -0.501577, -0.260905, -0.257526, 0.068573, 0.27176, 0.121462, 0.099341, 0.099561, 0.103722, 0.109323, 0.10936, 0.103105, 0.104688, 0.103832, 0.107994, 0.134017, 0.136387, 0.1348, 0.134093]"
S1(=O)(=O)CC(c2onc(-c3cc(C)c(F)cc3)n2)CC1,"[1.157172, -0.606915, -0.60277, -0.335554, -0.034401, 0.383236, -0.094585, -0.272644, 0.296938, 0.000578, -0.150896, 0.053124, -0.360264, 0.243891, -0.147856, -0.225957, -0.08249, -0.475877, -0.129955, -0.305811, 0.153771, 0.160399, 0.109179, 0.119042, 0.128959, 0.123439, 0.124498, 0.147129, 0.115697, 0.097931, 0.111525, 0.145766, 0.1537]"
Cn1ccc(NC(c2ccco2)c2ccc(Cl)s2)n1,"[-0.251071, 0.216023, -0.08331, -0.353524, 0.315362, -0.414122, 0.08168, 0.168645, -0.237487, -0.198519, 0.017275, -0.160082, -0.011538, -0.15924, -0.18468, 0.045375, -0.078167, 0.048121, -0.452056, 0.126437, 0.114083, 0.123668, 0.127997, 0.143619, 0.280773, 0.087571, 0.149803, 0.143662, 0.11709, 0.134539, 0.142074]"
CN(c1ccccc1)C(CN)c1nc2ccccc2o1,"[-0.226487, -0.174149, 0.175623, -0.189017, -0.084019, -0.13306, -0.078305, -0.194637, -0.00526, 0.02303, -0.670202, 0.365368, -0.460784, 0.133923, -0.151199, -0.112292, -0.095937, -0.19292, 0.173627, -0.218757, 0.088565, 0.10929, 0.109149, 0.114512, 0.103767, 0.102977, 0.100961, 0.114435, 0.096697, 0.047701, 0.076839, 0.284754, 0.28318, 0.129535, 0.106179, 0.108963, 0.137949]"
CC(C)(c1nc(-c2cccnn2)no1)n1cccc1,"[-0.406914, 0.234138, -0.401541, 0.33257, -0.439795, 0.268992, 0.137995, -0.090797, -0.074976, 0.054662, -0.182209, -0.178322, -0.247899, -0.068993, -0.038176, -0.091045, -0.206492, -0.196262, -0.094062, 0.144926, 0.13992, 0.133539, 0.131131, 0.136178, 0.137612, 0.132555, 0.132635, 0.111222, 0.119754, 0.126217, 0.12636, 0.117078]"
[O-][n+]1onc2c1CCC1N(O)C(c3ccccc3)CC21O,"[-0.404244, 0.381437, -0.049814, -0.223149, 0.051986, 0.021956, -0.151491, -0.176078, 0.007523, -0.030222, -0.47282, 0.057417, 0.052165, -0.147627, -0.093337, -0.111305, -0.094204, -0.150632, -0.273569, 0.291074, -0.556496, 0.11239, 0.11251, 0.103014, 0.087452, 0.094863, 0.367676, 0.068281, 0.092751, 0.105489, 0.103327, 0.102328, 0.10639, 0.123904, 0.105866, 0.385191]"
CC(C)C(N)COc1cccc(Br)c1,"[-0.361195, 0.072558, -0.361557, 0.145097, -0.725254, -0.006955, -0.241061, 0.290397, -0.253103, -0.0413, -0.190305, 0.142067, -0.141541, -0.269991, 0.104179, 0.108928, 0.104579, 0.050069, 0.103263, 0.09906, 0.105984, 0.053689, 0.293412, 0.280632, 0.068235, 0.064328, 0.123983, 0.110759, 0.122468, 0.148577]"
Cc1cc(I)ncc1Br,"[-0.377738, 0.187961, -0.211229, 0.207948, -0.105646, -0.317374, 0.068916, -0.004986, -0.097212, 0.133203, 0.133434, 0.13292, 0.140741, 0.109061]"
O=C(O)C(c1sccc1Br)C1CC1,"[-0.549035, 0.669098, -0.550475, -0.137999, -0.03016, 0.083184, -0.174746, -0.157149, 0.029227, -0.074211, -0.020574, -0.234173, -0.232942, 0.42589, 0.122511, 0.159181, 0.139627, 0.080726, 0.113803, 0.115957, 0.114558, 0.107702]"
COc1cc2c(c(OC)c1OC)-c1ccc(N)c(=O)cc1C(N)CC2,"[-0.132787, -0.230329, 0.17237, -0.296911, 0.08937, -0.123986, 0.137067, -0.178299, -0.12574, 0.008979, -0.210385, -0.137591, 0.014063, -0.08631, -0.240863, 0.1978, -0.635649, 0.416108, -0.502421, -0.280968, 0.07416, 0.166455, -0.701433, -0.180545, -0.150674, 0.090047, 0.102089, 0.09094, 0.12743, 0.097267, 0.095588, 0.091584, 0.095318, 0.089692, 0.104223, 0.104028, 0.117555, 0.332087, 0.327379, 0.126588, 0.061223, 0.278002, 0.288412, 0.078525, 0.078715, 0.076863, 0.084964]"
CCOC(=O)c1c(C)c2c(n1C)CCC(C#N)C2=O,"[-0.362357, 0.125836, -0.286904, 0.54515, -0.538555, -0.142031, 0.139805, -0.362793, -0.254015, 0.153359, 0.056473, -0.226012, -0.186921, -0.130635, -0.116219, 0.313067, -0.463514, 0.443046, -0.4658, 0.116634, 0.113937, 0.113575, 0.064749, 0.066862, 0.124955, 0.128276, 0.126524, 0.116838, 0.120543, 0.118532, 0.108981, 0.107134, 0.100765, 0.097403, 0.133313]"
BrC(C(=O)NC1Cc2c3c([nH]c2CC1)cccc3)CC,"[-0.154134, -0.036514, 0.524928, -0.564586, -0.445636, 0.165519, -0.187287, -0.09993, -0.037353, 0.168148, -0.351362, 0.15133, -0.176141, -0.180928, -0.207434, -0.109318, -0.136486, -0.135756, -0.097506, -0.327633, 0.10155, 0.304941, 0.043618, 0.095918, 0.091197, 0.316363, 0.090005, 0.096174, 0.086128, 0.090527, 0.120168, 0.097063, 0.098153, 0.106125, 0.090403, 0.096075, 0.111177, 0.104683, 0.097811]"
O=c1n(COCCO)c(Oc2ccccc2)c(C)c(=O)[nH]1,"[-0.58649, 0.653366, -0.279102, 0.154736, -0.283075, 0.003279, 0.075319, -0.535608, 0.327968, -0.240355, 0.264485, -0.218049, -0.063601, -0.126994, -0.067212, -0.20418, -0.193357, -0.322819, 0.556458, -0.536724, -0.491279, 0.092667, 0.087063, 0.078195, 0.076541, 0.08184, 0.034552, 0.344404, 0.132184, 0.112322, 0.10859, 0.110078, 0.137629, 0.116957, 0.129293, 0.122131, 0.348791]"
N#CC1(C#N)C=CC(S(=O)(=O)c2ccccc2)C1,"[-0.399001, 0.267092, 0.125515, 0.26869, -0.394859, -0.140908, -0.072732, -0.129409, 1.038376, -0.578428, -0.570157, -0.115228, -0.07739, -0.083486, -0.059687, -0.087545, -0.078726, -0.174152, 0.151316, 0.13329, 0.123706, 0.118751, 0.115902, 0.11406, 0.118454, 0.125386, 0.132355, 0.128814]"
O=C(O)c1ncn2c1C1CCCC1Nc1ccoc1-2,"[-0.548854, 0.626395, -0.534916, -0.097571, -0.409926, 0.106605, -0.02269, 0.112362, -0.068422, -0.151755, -0.11734, -0.183104, 0.142276, -0.377754, 0.106999, -0.299298, 0.049359, -0.17347, 0.126487, 0.406604, 0.123651, 0.098256, 0.075858, 0.088873, 0.07035, 0.076818, 0.082472, 0.085238, 0.034477, 0.290114, 0.162202, 0.119703]"
Cc1cccc(NS(=O)(=O)c2coc(C(N)=O)c2)c1C,"[-0.36831, 0.110105, -0.182546, -0.086493, -0.210027, 0.182546, -0.551929, 1.191922, -0.558184, -0.562263, -0.204424, 0.098124, -0.111507, 0.068889, 0.562265, -0.690414, -0.566254, -0.157691, 0.009807, -0.361382, 0.116436, 0.119742, 0.117603, 0.104223, 0.105474, 0.12122, 0.331359, 0.137033, 0.339278, 0.36427, 0.168999, 0.115996, 0.124941, 0.121194]"
CC(c1ccco1)N(C)C1CCN(C(=O)OC(C)(C)C)C1,"[-0.387152, 0.091835, 0.175817, -0.245815, -0.213941, 0.017275, -0.165287, -0.23013, -0.220431, 0.109029, -0.192078, 0.004351, -0.236226, 0.666514, -0.602784, -0.353853, 0.451228, -0.434989, -0.4365, -0.419129, -0.072294, 0.118528, 0.116828, 0.113142, 0.068237, 0.148253, 0.143352, 0.113829, 0.095442, 0.098938, 0.075462, 0.032123, 0.092435, 0.088268, 0.060359, 0.076276, 0.125136, 0.127079, 0.121248, 0.121582, 0.127458, 0.120605, 0.119806, 0.118491, 0.12069, 0.078119, 0.072873]"
O=C1C(O)=CC(=O)C(O)=C1c1c2c([nH]c1C1(C)CC1)cccc2,"[-0.398993, 0.347661, 0.279865, -0.424278, -0.398875, 0.405661, -0.450484, 0.194555, -0.410884, -0.151792, -0.097548, -0.025736, 0.168305, -0.338332, 0.127856, 0.144685, -0.370904, -0.262391, -0.255451, -0.203274, -0.112507, -0.137638, -0.133624, 0.415251, 0.162078, 0.392959, 0.314007, 0.108335, 0.108953, 0.114938, 0.116363, 0.115498, 0.119314, 0.114228, 0.12035, 0.097965, 0.100126, 0.103757]"
CCC1N=C(S(=O)(=O)NCc2ccccc2)C=C1N,"[-0.326579, -0.104701, 0.089342, -0.431723, 0.100631, 1.162694, -0.582283, -0.575373, -0.532076, 0.002914, 0.07912, -0.145928, -0.09276, -0.102336, -0.094056, -0.149468, -0.393613, 0.30459, -0.611947, 0.112243, 0.092191, 0.105381, 0.083884, 0.090912, 0.096913, 0.303939, 0.067996, 0.079867, 0.110626, 0.104729, 0.104336, 0.105937, 0.113457, 0.153133, 0.342675, 0.335331]"
O=C(O)C(CSc1ncccn1)CSc1ncccn1,"[-0.549477, 0.656295, -0.540054, -0.107822, -0.157772, -0.07059, 0.349654, -0.401173, 0.161553, -0.220627, 0.152974, -0.38952, -0.161089, -0.068597, 0.346377, -0.398305, 0.16385, -0.218123, 0.155636, -0.377623, 0.425716, 0.111557, 0.115805, 0.117095, 0.101915, 0.133392, 0.101111, 0.12677, 0.117131, 0.09691, 0.130902, 0.096129]"
O=C1C(O)=C[C@@H]2[C@@](C)(C1=C)CC[C@@H]1[C@@]2(C)CC[C@](C(=O)CO)(C)C1,"[-0.447565, 0.366018, 0.165284, -0.476392, -0.221344, -0.05336, 0.137502, -0.384714, -0.017687, -0.305909, -0.177697, -0.154145, -0.009616, 0.130507, -0.389708, -0.168741, -0.171903, 0.085026, 0.404199, -0.451365, -0.013585, -0.528781, -0.374488, -0.199938, 0.396259, 0.117363, 0.068192, 0.113511, 0.106234, 0.117637, 0.140788, 0.139835, 0.083557, 0.073576, 0.081182, 0.065705, 0.0585, 0.115149, 0.114133, 0.106006, 0.072303, 0.082618, 0.080491, 0.079561, 0.090676, 0.085845, 0.358853, 0.110707, 0.122265, 0.118477, 0.075081, 0.083896]"
COc1ccccc1S(=O)(=O)NC1CN(C(=O)OC(C)(C)C)C1,"[-0.129712, -0.197448, 0.274498, -0.234245, -0.040434, -0.131695, -0.064133, -0.223026, 1.192863, -0.58865, -0.569069, -0.567467, 0.157442, -0.073186, -0.250584, 0.676655, -0.586432, -0.363235, 0.45412, -0.436368, -0.438472, -0.424223, -0.070404, 0.102411, 0.101939, 0.117891, 0.129706, 0.113338, 0.116294, 0.107542, 0.316841, 0.053254, 0.099244, 0.08377, 0.12627, 0.126319, 0.121116, 0.126629, 0.124147, 0.120528, 0.121887, 0.120524, 0.119949, 0.09062, 0.092987]"
CC(CO)CS(=O)(=O)Nc1ccccc1C#N,"[-0.374882, 0.078764, 0.088863, -0.545688, -0.358347, 1.218735, -0.540436, -0.578033, -0.544121, 0.257741, -0.207479, -0.036781, -0.132537, -0.081665, -0.066807, 0.280408, -0.446613, 0.1129, 0.110126, 0.114927, 0.054502, 0.049778, 0.046645, 0.376536, 0.157249, 0.149236, 0.333765, 0.129232, 0.115561, 0.116772, 0.121649]"
Cc1cc(C(=O)N2CCNCC2)c(C(C)(C)C)o1,"[-0.402541, 0.274339, -0.311457, -0.171579, 0.500392, -0.548033, -0.189179, -0.057746, -0.013645, -0.430331, -0.005421, -0.052494, 0.165583, 0.213159, -0.379431, -0.38423, -0.382536, -0.187513, 0.12631, 0.13502, 0.138351, 0.158087, 0.081562, 0.069478, 0.068371, 0.062138, 0.228696, 0.063517, 0.078368, 0.063643, 0.088598, 0.109782, 0.112218, 0.109127, 0.115129, 0.109492, 0.11011, 0.107257, 0.110915, 0.116497]"
Cc1nsc2nc(-c3ccc(Br)cc3)cn12,"[-0.42164, 0.419695, -0.439935, 0.15897, 0.207231, -0.441709, 0.13618, 0.044038, -0.110963, -0.140183, 0.112007, -0.14658, -0.138218, -0.096131, -0.162473, -0.06851, 0.159974, 0.154301, 0.153812, 0.111968, 0.126225, 0.127348, 0.115066, 0.139526]"
C1CCCC(c2noc(C3CNCCO3)n2)CC1,"[-0.126772, -0.119453, -0.117274, -0.150765, -0.036959, 0.319138, -0.276125, -0.090916, 0.344758, 0.078084, -0.052645, -0.410676, -0.026858, 0.03381, -0.288311, -0.492518, -0.139163, -0.118224, 0.062971, 0.060237, 0.058365, 0.062747, 0.067335, 0.068695, 0.071468, 0.075506, 0.086259, 0.090723, 0.091944, 0.078105, 0.247393, 0.07552, 0.06606, 0.073366, 0.047258, 0.082944, 0.073324, 0.069259, 0.061391]"
O=C(OC1C(=O)CCC2=CC(=O)CC(C)C2(C)/C=C\1C)C,"[-0.547013, 0.686939, -0.293464, 0.032783, 0.451044, -0.444102, -0.246645, -0.149993, 0.135161, -0.325363, 0.509709, -0.508595, -0.296855, 0.045681, -0.35578, 0.114672, -0.373563, -0.221168, 0.103006, -0.368438, -0.497536, 0.075028, 0.116539, 0.118193, 0.091253, 0.105173, 0.132233, 0.113158, 0.113463, 0.05571, 0.112731, 0.11081, 0.104474, 0.109275, 0.119613, 0.123841, 0.09978, 0.123218, 0.122101, 0.121614, 0.157546, 0.167458, 0.156309]"
[O-][N+](=O)c1c(C(C)(C)C)c([N+]([O-])=O)c(C)c(N)c1C,"[-0.358616, 0.585327, -0.370848, -0.028456, -0.053326, 0.253952, -0.3931, -0.39219, -0.394696, -0.03083, 0.583376, -0.369971, -0.357563, 0.013718, -0.368099, 0.199714, -0.644042, 0.010158, -0.363152, 0.119955, 0.115946, 0.111115, 0.112548, 0.119624, 0.115271, 0.110524, 0.118631, 0.110403, 0.133476, 0.129263, 0.133104, 0.327833, 0.327833, 0.133176, 0.132042, 0.127897]"
[O-][N+](=O)c1cc(OC)c(NC2=CC(=O)CCC2)cc1,"[-0.403563, 0.586467, -0.406498, 0.055177, -0.254736, 0.179871, -0.195646, -0.132766, 0.148763, -0.345476, 0.308105, -0.41566, 0.497405, -0.538719, -0.255356, -0.097185, -0.208257, -0.164156, -0.126259, 0.137439, 0.106853, 0.106776, 0.116306, 0.311067, 0.141472, 0.10762, 0.106453, 0.078188, 0.080852, 0.104997, 0.103407, 0.132835, 0.134224]"
CC(=O)C(c1ccccc1Br)N1CCNCC1,"[-0.468329, 0.511696, -0.480391, -0.052757, 0.021994, -0.113776, -0.09767, -0.083329, -0.13954, 0.06503, -0.114297, -0.206619, -0.053224, -0.001692, -0.433254, -0.001256, -0.054664, 0.156743, 0.149659, 0.140467, 0.061756, 0.106822, 0.110099, 0.113386, 0.122625, 0.057808, 0.074421, 0.070712, 0.041446, 0.243742, 0.040981, 0.069715, 0.080123, 0.061573]"
N#Cc1cccnc1C(=O)Nc1cccc(C(F)(F)F)c1,"[-0.424137, 0.281668, 0.008243, -0.048487, -0.119902, 0.120526, -0.316858, 0.094353, 0.490433, -0.473705, -0.391886, 0.261238, -0.177857, -0.063182, -0.113196, -0.113228, 0.763613, -0.248651, -0.256426, -0.255386, -0.193898, 0.140021, 0.136316, 0.098859, 0.296232, 0.134762, 0.117578, 0.117343, 0.135615]"
O=C(c1cccs1)N1CCCC1C(O)c1nccs1,"[-0.557104, 0.491031, -0.111146, -0.136954, -0.114238, -0.191385, 0.107749, -0.182977, -0.020213, -0.134276, -0.171872, 0.069527, 0.144161, -0.514643, 0.113236, -0.351416, 0.037843, -0.229275, 0.078754, 0.131853, 0.127995, 0.154406, 0.068924, 0.065981, 0.085438, 0.077433, 0.092238, 0.083811, 0.060169, 0.082667, 0.362679, 0.114773, 0.164831]"
Brc1cc(C2CNCCCO2)cs1,"[-0.066621, 0.006438, -0.215217, 0.048424, 0.146966, -0.057892, -0.439707, 0.025189, -0.188773, 0.077078, -0.306927, -0.232095, 0.083111, 0.145984, 0.045516, 0.080795, 0.068172, 0.254627, 0.048468, 0.03658, 0.086459, 0.081869, 0.052412, 0.060225, 0.158916]"
C=CCN1CCC(O)([C@H](C)C(=O)N(C)C2CCCCC2)CC1,"[-0.353811, -0.039655, -0.035743, -0.228662, -0.009557, -0.24556, 0.346936, -0.620535, -0.132032, -0.340684, 0.460821, -0.583473, -0.134347, -0.21716, 0.11499, -0.179742, -0.11251, -0.118522, -0.120876, -0.179556, -0.230178, -0.024296, 0.135099, 0.131331, 0.095398, 0.076866, 0.052384, 0.038059, 0.056958, 0.105201, 0.08324, 0.367304, 0.100202, 0.114682, 0.112985, 0.09792, 0.114324, 0.105294, 0.100405, 0.064799, 0.081565, 0.075504, 0.066574, 0.068026, 0.062129, 0.062936, 0.058902, 0.071037, 0.082297, 0.082502, 0.081699, 0.102904, 0.06352, 0.072109]"
CC(C)N(C)S(=O)(=O)NC1C2CC3CC(C2)CC1C3,"[-0.386282, 0.220805, -0.393409, -0.301817, -0.200189, 1.228058, -0.586218, -0.586334, -0.583822, 0.1528, -0.062061, -0.359804, -0.006049, -0.354515, -0.004402, -0.311909, -0.160419, -0.035603, -0.158052, 0.109868, 0.122193, 0.11334, 0.057931, 0.112124, 0.115234, 0.121094, 0.120461, 0.104572, 0.096973, 0.320111, 0.053545, 0.096755, 0.126947, 0.129597, 0.076603, 0.131877, 0.126055, 0.073533, 0.131167, 0.136517, 0.08645, 0.088606, 0.065463, 0.091034, 0.081175]"
O=Cc1c2c(occ2CO)c(OC)c2c1C(C)CC=C2,"[-0.426996, 0.320679, -0.124343, -0.031645, 0.063891, -0.156769, 0.008978, -0.051895, 0.107537, -0.559962, 0.150413, -0.167935, -0.133797, -0.056324, 0.030391, 0.046112, -0.361682, -0.150526, -0.084068, -0.156568, 0.039387, 0.124837, 0.060979, 0.067473, 0.376438, 0.105899, 0.104477, 0.105256, 0.054341, 0.102619, 0.109057, 0.107557, 0.089789, 0.085176, 0.095401, 0.10582]"
[O-][N+](=O)c1c2oc(=O)c([N+]([O-])=O)c(C)c2cc([N+]([O-])=O)c1O,"[-0.343322, 0.613961, -0.343557, -0.158003, 0.26498, -0.21987, 0.568095, -0.444732, -0.183929, 0.604775, -0.347821, -0.347664, 0.204946, -0.393726, -0.07704, -0.070365, -0.076881, 0.596192, -0.355091, -0.390669, 0.308663, -0.424448, 0.162471, 0.162211, 0.147903, 0.137026, 0.405891]"
CC(=O)NC1=NC2(O)c3ccccc3C(O)C2(O)N1,"[-0.490783, 0.652636, -0.520197, -0.476199, 0.550666, -0.592936, 0.357722, -0.553637, -0.016852, -0.100696, -0.098455, -0.093501, -0.125659, -0.023988, 0.131075, -0.540629, 0.305549, -0.559741, -0.552741, 0.15092, 0.15496, 0.149946, 0.3262, 0.388813, 0.120094, 0.107242, 0.101903, 0.109347, 0.074005, 0.377819, 0.379691, 0.307422]"
CC(C)c1nnc(N2CCC3(CC2)C(C(=O)O)CC(=O)N3C)s1,"[-0.362887, 0.081784, -0.359103, 0.129901, -0.245998, -0.33501, 0.234249, -0.11334, -0.019223, -0.236792, 0.219483, -0.236293, -0.002635, -0.177609, 0.674297, -0.548377, -0.546099, -0.274109, 0.525083, -0.579569, -0.184829, -0.197489, -0.07177, 0.113607, 0.107187, 0.112081, 0.080273, 0.110365, 0.106842, 0.112906, 0.086721, 0.061459, 0.101171, 0.116907, 0.113336, 0.105973, 0.073632, 0.094589, 0.110485, 0.421374, 0.131295, 0.132184, 0.126197, 0.101293, 0.106457]"
O=c1[nH]nc(CCNc2ccccc2)n1C1CCCC1,"[-0.601596, 0.580205, -0.286822, -0.340928, 0.28016, -0.244678, 0.043586, -0.399643, 0.242876, -0.235749, -0.073106, -0.162462, -0.078589, -0.231725, -0.227467, 0.159532, -0.186466, -0.111835, -0.113173, -0.186005, 0.332819, 0.115351, 0.108167, 0.06152, 0.078664, 0.289794, 0.116011, 0.097942, 0.099213, 0.103335, 0.107925, 0.060668, 0.092592, 0.077577, 0.062565, 0.0694, 0.069681, 0.062294, 0.091095, 0.077273]"
CCOC(=O)C(C)Sc1nc(=O)n2ccccc2n1,"[-0.364595, 0.122425, -0.283973, 0.594778, -0.529659, -0.074599, -0.345042, -0.057945, 0.408025, -0.546672, 0.653044, -0.554501, -0.13713, 0.071604, -0.157331, -0.000627, -0.195599, 0.398091, -0.521561, 0.115465, 0.117314, 0.116668, 0.068658, 0.069678, 0.114314, 0.128473, 0.121603, 0.125765, 0.126668, 0.139, 0.128247, 0.149413]"
O=C1C2CC3C(=O)C4C5C=CC6C1C1C2C3C4C1C56,"[-0.480377, 0.45744, -0.115037, -0.13955, -0.116288, 0.455782, -0.479739, -0.142591, 0.013973, -0.152813, -0.151485, 0.01585, -0.143153, -0.037682, -0.037854, -0.035146, -0.037312, -0.032589, -0.045797, 0.095848, 0.082072, 0.078048, 0.096543, 0.093602, 0.05765, 0.114918, 0.112006, 0.057414, 0.093535, 0.053525, 0.054311, 0.054066, 0.053891, 0.050297, 0.056642]"
Cc1nonc1NCC(=O)c1oc2ccc(F)cc2c1C,"[-0.36648, 0.162447, -0.251744, 0.05196, -0.319686, 0.231816, -0.35221, -0.102561, 0.397418, -0.451303, 0.013487, -0.189973, 0.199264, -0.159477, -0.203863, 0.284158, -0.163805, -0.242186, -0.03727, 0.082297, -0.354426, 0.139707, 0.139217, 0.142883, 0.283424, 0.116159, 0.116015, 0.146976, 0.146246, 0.148292, 0.131595, 0.132135, 0.129486]"
O1c2c(c(O)cc(O)c2)N=C(c2ccc(O)cc2)C1,"[-0.215247, 0.244704, -0.053892, 0.307958, -0.472707, -0.434483, 0.382281, -0.499524, -0.43019, -0.342294, 0.197339, -0.026021, -0.099147, -0.259825, 0.337459, -0.508965, -0.221093, -0.07769, -0.002556, 0.401347, 0.152472, 0.411332, 0.152307, 0.107046, 0.129659, 0.409626, 0.133985, 0.107973, 0.079946, 0.088201]"
COc1cc(C(=O)CC2N=c3ccccc3=N2)cc(OC)c1OC,"[-0.13277, -0.208697, 0.175004, -0.255891, -0.006994, 0.475314, -0.456126, -0.293306, 0.258799, -0.412517, 0.20468, -0.157055, -0.06239, -0.062271, -0.156465, 0.205367, -0.417153, -0.2399, 0.179739, -0.185817, -0.13294, 0.024338, -0.21139, -0.143552, 0.102636, 0.102116, 0.08827, 0.131466, 0.128074, 0.141006, 0.100596, 0.127288, 0.114319, 0.112932, 0.125314, 0.13501, 0.092805, 0.102137, 0.100004, 0.096964, 0.099904, 0.111154]"
[O-][N+](=O)c1ncc(COC(=O)c2c(OC(=O)C)cccc2)n1C,"[-0.402161, 0.546113, -0.369714, 0.187981, -0.373379, -0.04516, 0.099367, 0.017456, -0.274273, 0.585905, -0.506604, -0.177921, 0.280974, -0.317971, 0.706867, -0.531264, -0.500696, -0.202937, -0.041395, -0.116266, -0.066424, 0.025356, -0.229964, 0.137293, 0.103597, 0.094266, 0.172216, 0.15672, 0.1619, 0.141925, 0.112948, 0.116122, 0.115435, 0.128151, 0.133215, 0.132322]"
CS(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)nc1,"[-0.466856, 0.592206, -0.611746, -0.104458, -0.018284, -0.225791, 0.406906, -0.272585, 0.277561, -0.20438, -0.106639, 0.069734, -0.112426, 0.112323, -0.09844, -0.251751, -0.384318, 0.089996, 0.165177, 0.158434, 0.169564, 0.129879, 0.155971, 0.134685, 0.13608, 0.159669, 0.099488]"
BrC1=C(C(O)CCC)C(=O)O/C1=C\Br,"[0.003877, 0.007972, -0.159854, 0.251755, -0.549313, -0.214778, -0.061599, -0.327627, 0.571695, -0.46618, -0.265068, 0.196387, -0.174044, -0.014002, 0.060396, 0.370269, 0.086505, 0.091236, 0.067184, 0.065276, 0.100217, 0.099023, 0.098654, 0.162019]"
COc1ccc(OC)c2nc(CC(C)C#N)ccc12,"[-0.132998, -0.204862, 0.194448, -0.230967, -0.215086, 0.167671, -0.198013, -0.13503, 0.123777, -0.374153, 0.271736, -0.234365, 0.0781, -0.360385, 0.292999, -0.480028, -0.205258, -0.053662, -0.067666, 0.096649, 0.109715, 0.095851, 0.123372, 0.119887, 0.111002, 0.095518, 0.094221, 0.11218, 0.104024, 0.092123, 0.118235, 0.123491, 0.124825, 0.126227, 0.116422]"
Cn1c(=O)c2ccccc2n2c(SCc3ncno3)nnc12,"[-0.206503, -0.11448, 0.47894, -0.511476, -0.134371, -0.065105, -0.102428, -0.038801, -0.168627, 0.191265, -0.134633, 0.15114, -0.015767, -0.255942, 0.408952, -0.44978, 0.168346, -0.222944, -0.087485, -0.240673, -0.326828, 0.354951, 0.124243, 0.131934, 0.127302, 0.123728, 0.118082, 0.118515, 0.104455, 0.157515, 0.173237, 0.14324]"
Cl/C(=C/Cl)C(C(=O)OCC)(C(=O)OCC)C,"[-0.08334, 0.106866, -0.130229, -0.037551, -0.101307, 0.569375, -0.498712, -0.294627, 0.131652, -0.371716, 0.57359, -0.498355, -0.277651, 0.125468, -0.376757, -0.357025, 0.15571, 0.070754, 0.061868, 0.121426, 0.1188, 0.118924, 0.073763, 0.069684, 0.123283, 0.114559, 0.114652, 0.128085, 0.131153, 0.117658]"
Fc1ccc(-c2oc(C3(C)ON=C(c4cnccc4)C3)nn2)cc1,"[-0.158148, 0.317075, -0.220408, -0.062394, -0.030223, 0.33275, -0.203974, 0.285302, 0.257357, -0.420675, -0.159209, -0.207758, 0.172445, -0.010852, 0.076734, -0.335644, 0.092653, -0.142772, -0.072444, -0.278772, -0.281235, -0.298699, -0.072175, -0.225096, 0.147788, 0.121851, 0.141093, 0.142301, 0.138578, 0.09018, 0.090269, 0.122555, 0.116619, 0.125134, 0.134259, 0.12509, 0.150447]"
Cc1cc(C)c(N2CCNCC2)c2c1NCC(C)O2,"[-0.355946, 0.067692, -0.258195, 0.079387, -0.358154, -0.000981, -0.17975, -0.059003, -0.003699, -0.442695, 0.000829, -0.057642, 0.083465, 0.043051, -0.389382, -0.061915, 0.223912, -0.395565, -0.243041, 0.109015, 0.111448, 0.122642, 0.103734, 0.109609, 0.110549, 0.10926, 0.044887, 0.069575, 0.06387, 0.051204, 0.238908, 0.063419, 0.066057, 0.054376, 0.050432, 0.261059, 0.08906, 0.071251, 0.045752, 0.117784, 0.123389, 0.120352]"
CN1C(=O)N(C)C(NC(=O)NC(C)(C)O)C1NC(=O)NC(C)(C)O,"[-0.194491, -0.240047, 0.56648, -0.585284, -0.24573, -0.192927, 0.190722, -0.509763, 0.696289, -0.601474, -0.576503, 0.581532, -0.463583, -0.439582, -0.619209, 0.192687, -0.522739, 0.701062, -0.604735, -0.573593, 0.586279, -0.440352, -0.468525, -0.624688, 0.114368, 0.092498, 0.112913, 0.11593, 0.113759, 0.093486, 0.082145, 0.309289, 0.320149, 0.127617, 0.121702, 0.132169, 0.139453, 0.127241, 0.1298, 0.377813, 0.08336, 0.309281, 0.32044, 0.138922, 0.130446, 0.126992, 0.123269, 0.128427, 0.132008, 0.384697]"
O=C1O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C)CC[C@H]2[C@@H]1CNN(C)C,"[-0.51792, 0.602494, -0.312871, 0.158449, -0.000913, -0.32384, 0.282708, -0.415657, -0.196081, -0.095504, -0.206319, 0.12866, -0.377073, -0.168439, -0.140157, -0.045625, -0.170507, -0.029564, -0.360583, -0.019741, -0.258441, -0.251346, 0.056566, 0.090618, 0.125413, 0.124172, 0.12549, 0.096972, 0.072693, 0.080276, 0.071556, 0.0876, 0.112511, 0.11069, 0.111738, 0.076591, 0.080465, 0.071956, 0.079445, 0.085993, 0.115858, 0.078532, 0.060582, 0.219711, 0.107726, 0.089743, 0.10613, 0.10114, 0.082375, 0.095728]"
S(C1=N[C@H](C(=O)OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12)C(C)C,"[-0.094129, 0.230047, -0.390546, 0.013867, 0.569378, -0.492846, -0.24523, -0.128039, -0.150979, 0.520951, -0.481252, -0.255506, 0.198342, -0.163108, -0.081251, -0.104628, -0.086373, -0.17145, 0.530836, -0.468527, -0.1866, 0.118125, -0.372467, -0.35688, 0.103089, 0.109227, 0.114366, 0.108842, 0.131913, 0.12741, 0.108989, 0.10572, 0.10829, 0.127363, 0.135154, 0.072486, 0.119643, 0.113702, 0.108337, 0.11535, 0.115925, 0.122454]"
O=C(NCCO)c1ccc(-c2c(Cl)cccc2Cl)o1,"[-0.550944, 0.486795, -0.416894, 0.010699, 0.088189, -0.552142, 0.068464, -0.188712, -0.22449, 0.203698, -0.098254, 0.144133, -0.106241, -0.168068, -0.04195, -0.17117, 0.144184, -0.097847, -0.155468, 0.297553, 0.072727, 0.089656, 0.044002, 0.050345, 0.378374, 0.150218, 0.155187, 0.131625, 0.120543, 0.135789]"
CC(C)(C)C(=O)CC1=NC(=O)C(=Cc2c(F)cccc2F)S1,"[-0.38855, 0.160421, -0.379544, -0.377449, 0.455602, -0.444434, -0.32524, 0.332268, -0.465273, 0.564073, -0.458133, -0.090543, -0.039295, -0.152041, 0.283769, -0.142819, -0.251557, -0.025783, -0.253958, 0.277512, -0.145583, -0.045157, 0.118396, 0.111129, 0.124098, 0.126921, 0.120337, 0.109852, 0.112611, 0.114964, 0.112864, 0.146835, 0.161793, 0.137675, 0.146692, 0.119091, 0.148453]"
CCC1(c2cc(C)c(O)c(N)c2)COC(C)CN1,"[-0.312934, -0.161485, 0.1811, 0.037082, -0.233984, 0.037463, -0.363221, 0.126812, -0.489922, 0.185508, -0.648549, -0.266317, -0.005979, -0.304441, 0.223086, -0.394685, -0.062683, -0.445557, 0.095102, 0.095389, 0.102378, 0.076288, 0.075463, 0.098013, 0.112381, 0.109422, 0.130895, 0.393929, 0.319289, 0.305003, 0.106473, 0.052526, 0.077135, 0.029932, 0.115695, 0.114137, 0.11504, 0.078752, 0.05269, 0.242776]"
NC(=O)C1(Oc2cccc(Cl)c2Cl)CCCC1,"[-0.695253, 0.534878, -0.541231, 0.188118, -0.277047, 0.240489, -0.202351, -0.059301, -0.185613, 0.110326, -0.117706, -0.026932, -0.058183, -0.223484, -0.110423, -0.119045, -0.199007, 0.348409, 0.356994, 0.131547, 0.111309, 0.13055, 0.104821, 0.077462, 0.072754, 0.067173, 0.075978, 0.061903, 0.096451, 0.106412]"
CC(c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1)N(C)C,"[-0.375825, 0.065975, 0.352014, -0.422459, 0.019127, 0.538761, -0.584729, -0.393963, -0.007226, 0.043729, -0.106595, -0.232138, 0.293703, -0.173569, -0.231561, -0.119326, 0.093693, -0.445378, 0.47665, -0.587526, -0.367038, -0.156918, -0.225452, -0.230427, 0.116471, 0.118259, 0.116948, 0.088499, 0.308127, 0.082841, 0.096343, 0.120623, 0.146809, 0.146998, 0.121466, 0.40655, 0.318153, 0.105417, 0.103097, 0.087869, 0.083853, 0.10619, 0.101965]"
Cc1ccc(S(=O)(=O)N(C)c2cncc(C(=O)NC3CC3)c2)cc1,"[-0.391903, 0.207087, -0.152418, -0.066801, -0.136969, 1.119492, -0.573708, -0.562643, -0.309708, -0.202154, 0.138995, 0.030206, -0.318494, 0.054709, -0.072358, 0.522734, -0.538819, -0.423347, 0.15178, -0.268291, -0.264335, -0.126437, -0.068069, -0.143338, 0.121892, 0.138493, 0.124214, 0.120043, 0.121286, 0.09707, 0.11835, 0.124036, 0.100696, 0.094479, 0.295773, 0.087335, 0.121792, 0.119587, 0.11894, 0.120643, 0.122714, 0.124278, 0.123173]"
Clc1ccc([C@@]23CNC[C@@H]2[C@H]3COC2CCC2)cc1Cl,"[-0.112861, 0.084068, -0.137292, -0.125369, 0.083411, 0.018631, -0.025484, -0.435075, 0.007086, -0.122949, -0.115259, 0.055726, -0.316082, 0.21483, -0.220015, -0.120026, -0.207369, -0.194268, 0.098441, -0.108791, 0.130387, 0.115582, 0.073819, 0.061808, 0.235735, 0.070024, 0.057293, 0.103373, 0.092312, 0.046246, 0.050311, 0.023971, 0.078165, 0.090672, 0.070209, 0.070529, 0.094359, 0.079993, 0.133858]"
Cc1cccc2c1-c1ccc(OCCN(C)C)cc1C2N,"[-0.367407, 0.122554, -0.17694, -0.099494, -0.160301, -0.010899, -0.044722, -0.01242, -0.108236, -0.252511, 0.267077, -0.246672, 0.034767, -0.064662, -0.136039, -0.228826, -0.227518, -0.250103, 0.034427, 0.14298, -0.695928, 0.117172, 0.117691, 0.118162, 0.104099, 0.098153, 0.108745, 0.104691, 0.119571, 0.067953, 0.064583, 0.081704, 0.063077, 0.098068, 0.076389, 0.098346, 0.095844, 0.097446, 0.076709, 0.134388, 0.065876, 0.285628, 0.286577]"
S(=O)(=O)(N(NC(=O)c1ccccc1)C)c1ccc(C)cc1,"[1.092457, -0.57918, -0.566634, -0.140079, -0.357343, 0.520944, -0.513996, -0.036622, -0.111691, -0.090705, -0.095624, -0.09191, -0.117295, -0.230474, -0.128674, -0.043249, -0.145861, 0.192427, -0.382839, -0.160858, -0.069448, 0.291317, 0.094886, 0.108782, 0.106368, 0.108968, 0.117505, 0.132158, 0.104925, 0.129648, 0.120071, 0.124033, 0.120409, 0.127399, 0.127697, 0.11856, 0.123925]"
S1[C@H](c2cnccc2)n2c(c(CO)c(CO)c2)C1,"[-0.131017, 0.079271, -0.004539, 0.049569, -0.337359, 0.088668, -0.1355, -0.078619, -0.040342, 0.08503, -0.152662, 0.117007, -0.556241, -0.063638, 0.106701, -0.548152, -0.144947, -0.175199, 0.089932, 0.09132, 0.089192, 0.121298, 0.11465, 0.049484, 0.067791, 0.371727, 0.049997, 0.068566, 0.362214, 0.126307, 0.120141, 0.119352]"
N#Cc1ccc(-c2noc(CC3OCCc4ccccc43)n2)nc1,"[-0.425057, 0.27439, 0.00954, -0.04846, -0.136256, 0.199218, 0.256605, -0.234355, -0.085988, 0.441537, -0.315619, 0.187323, -0.307177, 0.071708, -0.211409, 0.075913, -0.153369, -0.097702, -0.106827, -0.138291, -0.025545, -0.478244, -0.317572, 0.088054, 0.140232, 0.135383, 0.142513, 0.133858, 0.06467, 0.076559, 0.046452, 0.09758, 0.100141, 0.110367, 0.102735, 0.106479, 0.1092, 0.111416]"
Cc1c(C(O)c2ccccc2)n(COCCO)c(=O)[nH]c1=O,"[-0.334764, -0.119824, 0.096947, 0.154737, -0.516986, 0.026113, -0.129618, -0.086302, -0.098398, -0.079573, -0.143371, -0.248789, 0.128991, -0.296977, 0.021625, 0.08362, -0.550458, 0.65718, -0.577429, -0.482992, 0.548002, -0.5443, 0.116389, 0.115637, 0.128558, 0.075258, 0.38757, 0.113698, 0.10795, 0.107904, 0.105907, 0.108952, 0.09161, 0.071328, 0.05682, 0.081661, 0.072582, 0.058197, 0.339313, 0.353231]"
COc1ccc2c(c1)C(O)(CCN)C1(CCCC1)CC2,"[-0.129105, -0.221687, 0.251658, -0.220667, -0.132485, 0.039668, -0.014845, -0.275073, 0.259028, -0.553883, -0.221856, 0.080786, -0.691109, 0.068431, -0.175815, -0.120291, -0.12004, -0.178348, -0.177154, -0.158431, 0.097027, 0.096206, 0.10606, 0.125177, 0.10451, 0.111298, 0.366437, 0.089379, 0.086177, 0.035038, 0.066133, 0.274758, 0.276928, 0.073788, 0.075027, 0.066527, 0.061996, 0.064572, 0.060303, 0.069987, 0.069038, 0.085237, 0.070299, 0.076012, 0.083302]"
O=S(=O)(C=Cc1ccccc1)N1CCCn2ncnc21,"[-0.572798, 1.187677, -0.546023, -0.326955, 0.01561, 0.079527, -0.126578, -0.094394, -0.080716, -0.089387, -0.133319, -0.349254, -0.000287, -0.169579, -0.034477, 0.052652, -0.375682, 0.155983, -0.507219, 0.381732, 0.16986, 0.126699, 0.115381, 0.113425, 0.106943, 0.109327, 0.115455, 0.077548, 0.083881, 0.11282, 0.099542, 0.082665, 0.101099, 0.118841]"
Cc1ccnc2ccc(OC(C)(C)C(=O)O)c(Br)c12,"[-0.381441, 0.181324, -0.220345, 0.118488, -0.383375, 0.199049, -0.136424, -0.159038, 0.217857, -0.301606, 0.265163, -0.41936, -0.415067, 0.607276, -0.530585, -0.539205, -0.03209, -0.063283, -0.054004, 0.12169, 0.121803, 0.123321, 0.1248, 0.087703, 0.124215, 0.132537, 0.128411, 0.132416, 0.134034, 0.126552, 0.124428, 0.142032, 0.422726]"
CNc1ncc(CN(C)CC2(c3ccc(C)cn3)CCNCC2)cn1,"[-0.162823, -0.362819, 0.514578, -0.482382, 0.109705, -0.069828, -0.07035, -0.146645, -0.228764, -0.079207, 0.067798, 0.20244, -0.16988, -0.108348, 0.106615, -0.374985, 0.013732, -0.354721, -0.212815, 0.02434, -0.456787, 0.020066, -0.209688, 0.110502, -0.457969, 0.104846, 0.088557, 0.101279, 0.30684, 0.093006, 0.073495, 0.074221, 0.096731, 0.096319, 0.074095, 0.06041, 0.069884, 0.113482, 0.11261, 0.120998, 0.119651, 0.118514, 0.085426, 0.072898, 0.078759, 0.059351, 0.060526, 0.238881, 0.061749, 0.054846, 0.080964, 0.07214, 0.087757]"
O=C1COc2ccc(S(=O)(=O)NC3CC3)c3c2N1CCC3,"[-0.537201, 0.482285, -0.069232, -0.209237, 0.196102, -0.204475, -0.084069, -0.185441, 1.167526, -0.571288, -0.587763, -0.558137, 0.163701, -0.273884, -0.256832, 0.067673, 0.019634, -0.146787, -0.013669, -0.145682, -0.179035, 0.123672, 0.103745, 0.146067, 0.127061, 0.31042, 0.073388, 0.116889, 0.123097, 0.121463, 0.117787, 0.094003, 0.081375, 0.098395, 0.088366, 0.109339, 0.090745]"
CC(=O)OC(C(=O)O)C(OC(C)=O)c1nc2ccccc2s1,"[-0.4927, 0.686194, -0.543083, -0.289427, 0.005861, 0.643703, -0.54108, -0.515035, 0.10726, -0.302407, 0.696864, -0.496894, -0.537501, 0.155326, -0.356158, 0.177651, -0.15092, -0.097739, -0.095216, -0.129472, -0.008907, -0.00198, 0.166168, 0.164477, 0.157912, 0.111529, 0.430384, 0.096092, 0.165433, 0.165372, 0.157416, 0.127254, 0.109621, 0.1117, 0.122301]"
COCC(C)N(C)C(c1cccc(C)c1)C(C)N,"[-0.139122, -0.226826, 0.004652, 0.131022, -0.386473, -0.189799, -0.22934, 0.01787, 0.073148, -0.156909, -0.09445, -0.184034, 0.162866, -0.373002, -0.219104, 0.205423, -0.401483, -0.705091, 0.077452, 0.080871, 0.099367, 0.049208, 0.053066, 0.036182, 0.112158, 0.099851, 0.105548, 0.066248, 0.09324, 0.10492, 0.059005, 0.098924, 0.098515, 0.102629, 0.115498, 0.114283, 0.114166, 0.105994, 0.041318, 0.108242, 0.109642, 0.102369, 0.2818, 0.280158]"
O=c1[nH]c2n(c3c1cccc3)c1c(cccc1)c2CCO,"[-0.560961, 0.541529, -0.39271, 0.22758, -0.104734, 0.194703, -0.147766, -0.058325, -0.124551, -0.049027, -0.187523, 0.113059, -0.01432, -0.137085, -0.116592, -0.113299, -0.185887, -0.144513, -0.177812, 0.123454, -0.561837, 0.331499, 0.116011, 0.114116, 0.114299, 0.11625, 0.104494, 0.10146, 0.104129, 0.117476, 0.092415, 0.087759, 0.063918, 0.042103, 0.37069]"
CC1=CC(C)(C)Nc2c(C(=O)N3CCc4ccccc4C3)cc(C)cc21,"[-0.368968, 0.118191, -0.25063, 0.364244, -0.414787, -0.419151, -0.413081, 0.200656, -0.163068, 0.481638, -0.566914, -0.148198, -0.0271, -0.190392, 0.062221, -0.154007, -0.107097, -0.104015, -0.150007, 0.029787, -0.060573, -0.165118, 0.114552, -0.366118, -0.181903, -0.054661, 0.118375, 0.117274, 0.116899, 0.115259, 0.117068, 0.12031, 0.112364, 0.117776, 0.119643, 0.118635, 0.27815, 0.074523, 0.082871, 0.086484, 0.098985, 0.104861, 0.10233, 0.10158, 0.110292, 0.078204, 0.102433, 0.100918, 0.113905, 0.10871, 0.112689, 0.103959]"
O1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1c1nnc2n1ncnc2O,"[-0.316392, 0.118158, 0.046907, -0.548482, 0.136068, -0.557405, 0.145612, -0.548695, 0.078913, 0.166568, -0.236756, -0.23959, 0.073025, 0.12332, -0.288336, 0.239419, -0.480907, 0.466442, -0.444038, 0.073221, 0.057367, 0.04961, 0.376743, 0.05868, 0.392241, 0.065656, 0.37114, 0.080853, 0.11306, 0.427598]"
CC1(C)[C@H]2CC[C@]1(C(N)=O)c1nc3ccccc3nc12,"[-0.385211, 0.195474, -0.392169, -0.108902, -0.152813, -0.161872, -0.101088, 0.608356, -0.681224, -0.580534, 0.165676, -0.342735, 0.155476, -0.162443, -0.088427, -0.086178, -0.159205, 0.156477, -0.361431, 0.183247, 0.112817, 0.11429, 0.121409, 0.120664, 0.121565, 0.110318, 0.104046, 0.089132, 0.091742, 0.10069, 0.094386, 0.305677, 0.345513, 0.122135, 0.111339, 0.110804, 0.122998]"
Cc1nc2cc(C(=O)N3CC(C)CSc4ccccc43)cnc2[nH]1,"[-0.434802, 0.449018, -0.506493, 0.115489, -0.127329, -0.092286, 0.480879, -0.547871, -0.190458, -0.065579, 0.063317, -0.359005, -0.160546, -0.116574, 0.002535, -0.127324, -0.086019, -0.09482, -0.151263, 0.136834, 0.07184, -0.39747, 0.285702, -0.39549, 0.153266, 0.147095, 0.144757, 0.139138, 0.079597, 0.078872, 0.060588, 0.111845, 0.112856, 0.113495, 0.089569, 0.114421, 0.114326, 0.108695, 0.106713, 0.128453, 0.092904, 0.351125]"
CCc1cn(CC(NCC(C)(C)C)C(=O)O)c(=O)[nH]c1=O,"[-0.322215, -0.08918, -0.128509, 0.015451, -0.144832, -0.067602, -0.020586, -0.423464, -0.047691, 0.235574, -0.386934, -0.378719, -0.374913, 0.658854, -0.548297, -0.532478, 0.632687, -0.57528, -0.4924, 0.541447, -0.539325, 0.108028, 0.100469, 0.104134, 0.087969, 0.078596, 0.130577, 0.109852, 0.110797, 0.078783, 0.223247, 0.061421, 0.074984, 0.108877, 0.105179, 0.108354, 0.080789, 0.109095, 0.116163, 0.110097, 0.108067, 0.093901, 0.420636, 0.3584]"
CC(=O)c1c[nH]c2c(Cl)cc(Cl)cc2c1=O,"[-0.460934, 0.541449, -0.523639, -0.269098, 0.139812, -0.2593, 0.139165, 0.076293, -0.084112, -0.193109, 0.163088, -0.110008, -0.151921, -0.070015, 0.399395, -0.491561, 0.130623, 0.150687, 0.15091, 0.118407, 0.314588, 0.152542, 0.136738]"
CC(=O)c1c(F)cccc1-n1nc(C)c(Cl)c1C,"[-0.486362, 0.535573, -0.457159, -0.240731, 0.294586, -0.141723, -0.231284, -0.028806, -0.183535, 0.175613, 0.068818, -0.36586, 0.203912, -0.375153, -0.100281, -0.076538, 0.138085, -0.38293, 0.151248, 0.163009, 0.141066, 0.144065, 0.121375, 0.133267, 0.136588, 0.127073, 0.128247, 0.134749, 0.137823, 0.135263]"
COCc1nsc2cccc(Br)c12,"[-0.137384, -0.2312, -0.005974, 0.221372, -0.359809, 0.129953, 0.021109, -0.131547, -0.053561, -0.154649, 0.094986, -0.098646, -0.075958, 0.081872, 0.104711, 0.082413, 0.071814, 0.072866, 0.126176, 0.116061, 0.125394]"
Cc1c(C(C)O)oc2ccc(C3=CC(=O)OC3)cc12,"[-0.337634, -0.00413, 0.076165, 0.257406, -0.412314, -0.562147, -0.190154, 0.206827, -0.190588, -0.12059, 0.031184, 0.101818, -0.343952, 0.607884, -0.540243, -0.302433, -0.001594, -0.14868, -0.049318, 0.117574, 0.120215, 0.119201, 0.061806, 0.120064, 0.123079, 0.124442, 0.379492, 0.142564, 0.114648, 0.175136, 0.106141, 0.105491, 0.11264]"
Cn1cc(NC2CCc3c(O)cccc32)ccc1=O,"[-0.22694, 0.00294, -0.124455, 0.147103, -0.444807, 0.133194, -0.183341, -0.131352, -0.054542, 0.271739, -0.492932, -0.263286, -0.072793, -0.183439, 0.019048, -0.098569, -0.249521, 0.465979, -0.622639, 0.111359, 0.111946, 0.130099, 0.120202, 0.262639, 0.052116, 0.081325, 0.080751, 0.083967, 0.082984, 0.397947, 0.122892, 0.102015, 0.106929, 0.120313, 0.141128]"
CC1OCCC1NC(C)(C)C(=O)NCC1CCCC1,"[-0.40991, 0.211872, -0.334335, 0.077562, -0.217861, 0.114373, -0.486805, 0.218971, -0.389338, -0.402862, 0.470042, -0.551456, -0.406314, -0.010136, 0.023932, -0.162615, -0.117622, -0.1138, -0.158946, 0.116026, 0.124998, 0.11051, 0.031298, 0.051774, 0.039082, 0.084272, 0.079171, 0.043664, 0.240992, 0.121406, 0.120892, 0.116051, 0.112341, 0.120014, 0.131163, 0.288072, 0.082804, 0.061683, 0.045118, 0.073071, 0.068308, 0.061386, 0.060765, 0.062157, 0.060164, 0.075983, 0.062086]"
O=C(c1ccccc1)C[N+]1(CC(O)c2ccccc2)CCOCC1,"[-0.429478, 0.43011, -0.05669, -0.101521, -0.094061, -0.047651, -0.091547, -0.077267, -0.20887, 0.18584, -0.134499, 0.188517, -0.54402, 0.014748, -0.144464, -0.080155, -0.08938, -0.085783, -0.13626, -0.10627, 0.034844, -0.267076, 0.034107, -0.112272, 0.111628, 0.117545, 0.116585, 0.120278, 0.118374, 0.142478, 0.142987, 0.114535, 0.123448, 0.035905, 0.390705, 0.112355, 0.111835, 0.110584, 0.113739, 0.107255, 0.122822, 0.121219, 0.108101, 0.064122, 0.108007, 0.060572, 0.12446, 0.119559]"
Cc1cc2c(c(C)c1Br)N(C)C(=O)CC(C)O2,"[-0.367843, 0.134165, -0.254706, 0.192658, 0.007377, 0.067126, -0.370123, -0.026044, -0.110118, -0.158016, -0.214019, 0.534735, -0.549879, -0.347797, 0.275866, -0.411278, -0.306156, 0.120604, 0.120448, 0.124995, 0.13915, 0.12457, 0.124747, 0.126859, 0.108807, 0.114733, 0.118775, 0.120656, 0.139241, 0.052859, 0.117207, 0.128437, 0.121964]"
S=C(Nc1n[nH]c2nnc(-c3occc3)cc12)NCC,"[-0.528971, 0.416014, -0.373313, 0.278561, -0.248541, -0.181751, 0.250879, -0.231057, -0.165859, 0.097544, 0.143205, -0.156406, 0.031437, -0.198224, -0.214148, -0.115712, -0.115039, -0.373388, 0.083925, -0.359738, 0.315147, 0.330388, 0.116106, 0.150609, 0.150243, 0.129505, 0.302839, 0.061023, 0.061117, 0.110028, 0.10977, 0.123805]"
CN(CC(F)(F)C(F)(F)F)C(=O)c1ccccc1Cn1cncn1,"[-0.233465, -0.093999, -0.18118, 0.345253, -0.173126, -0.18573, 0.634208, -0.216604, -0.217538, -0.212477, 0.45886, -0.525006, -0.073846, -0.107372, -0.085718, -0.083632, -0.124985, 0.045116, -0.087539, 0.144721, 0.086414, -0.429417, 0.140618, -0.355666, 0.106932, 0.124776, 0.113828, 0.132414, 0.134274, 0.115567, 0.111655, 0.110606, 0.113853, 0.095251, 0.11755, 0.134168, 0.121237]"
CCC(N)(CC)Cn1nnc2cc3c(cc12)OCCO3,"[-0.312724, -0.144539, 0.279475, -0.734508, -0.144557, -0.320659, -0.156004, 0.090118, -0.125183, -0.28177, 0.099902, -0.238167, 0.138293, 0.165084, -0.271818, 0.064491, -0.231476, 0.013573, 0.016651, -0.238477, 0.095156, 0.102279, 0.098667, 0.072429, 0.073413, 0.298533, 0.293922, 0.078647, 0.073375, 0.095376, 0.107248, 0.10039, 0.096102, 0.099159, 0.155732, 0.143066, 0.077939, 0.097014, 0.077015, 0.096833]"
O=C(NOC1OCCCC1)C(=O)NC1C2CC3CC1CC(C2)C3,"[-0.48112, 0.410485, -0.264145, -0.186704, 0.326356, -0.321092, 0.066035, -0.173979, -0.111393, -0.230261, 0.432808, -0.539939, -0.399134, 0.112831, -0.015834, -0.185889, 0.038009, -0.190064, -0.017101, -0.187709, 0.039899, -0.192098, -0.191586, 0.306814, 0.024575, 0.043313, 0.071652, 0.082537, 0.082358, 0.06849, 0.077098, 0.096071, 0.103704, 0.283869, 0.062518, 0.059505, 0.078114, 0.071297, 0.04776, 0.073097, 0.079847, 0.061351, 0.074374, 0.073874, 0.048163, 0.075308, 0.074761, 0.070714, 0.07046]"
CC(C)(CC(=O)O)CC(=O)c1csc2ccccc12,"[-0.400345, 0.274007, -0.396685, -0.343738, 0.713372, -0.54658, -0.574537, -0.321927, 0.48046, -0.463437, -0.083433, -0.176035, 0.049488, 0.011608, -0.136658, -0.090784, -0.104567, -0.128616, 0.037958, 0.120602, 0.105918, 0.109507, 0.114938, 0.110406, 0.119784, 0.131136, 0.134662, 0.417833, 0.110604, 0.111005, 0.158422, 0.120722, 0.108856, 0.109936, 0.116117]"
Cc1nn(C(=O)C2CCCO2)c(C)c1Br,"[-0.384673, 0.233464, -0.336933, -0.017656, 0.473746, -0.429463, 0.071569, -0.182883, -0.151037, 0.062933, -0.288507, 0.164069, -0.388645, -0.140035, -0.06228, 0.134156, 0.131972, 0.141168, 0.072444, 0.093717, 0.095479, 0.085037, 0.088542, 0.067823, 0.051495, 0.139204, 0.134967, 0.140327]"
o1c(/C=C(/C=N/N2CCN(c3ccccc3)CC2)C)ccc1,"[-0.167842, 0.232708, -0.28185, 0.144168, -0.048576, -0.2248, -0.015949, -0.081522, -0.042189, -0.181041, 0.184255, -0.209792, -0.080524, -0.150454, -0.075946, -0.218111, -0.043661, -0.077522, -0.360455, -0.243311, -0.205859, 0.027226, 0.125077, 0.080785, 0.098465, 0.084931, 0.064591, 0.081704, 0.114096, 0.101569, 0.101278, 0.099584, 0.106617, 0.065348, 0.092255, 0.083479, 0.076765, 0.111247, 0.115709, 0.122033, 0.141226, 0.141827, 0.11246]"
O=C(CCS(=O)(=O)c1ccccc1)c1cccs1,"[-0.46188, 0.470622, -0.230066, -0.2881, 1.086946, -0.600719, -0.600971, -0.106737, -0.082549, -0.090633, -0.066214, -0.089685, -0.07968, -0.14043, -0.089536, -0.115348, -0.15793, 0.103634, 0.125054, 0.125971, 0.141895, 0.139343, 0.122352, 0.115901, 0.111319, 0.115949, 0.119001, 0.130972, 0.133882, 0.157636]"
NCc1ncccc1Cn1nc2n(c1=O)CCCC2,"[-0.677665, -0.000773, 0.185722, -0.378255, 0.088961, -0.158698, -0.08127, -0.019288, -0.057742, -0.067743, -0.384702, 0.298911, -0.198444, 0.524872, -0.567143, 0.006469, -0.155406, -0.113455, -0.20138, 0.279222, 0.27936, 0.077229, 0.070447, 0.080594, 0.118414, 0.117171, 0.100429, 0.101005, 0.08764, 0.074362, 0.086455, 0.094837, 0.077003, 0.085949, 0.111133, 0.115778]"
CN(C)CC(=O)N1CCC2(CC1)C(=O)NC2c1ccccc1,"[-0.229334, -0.117781, -0.230206, -0.177345, 0.490175, -0.547046, -0.198414, -0.007706, -0.185845, -0.000796, -0.186248, -0.014511, 0.515986, -0.53552, -0.464404, 0.078466, 0.052889, -0.145744, -0.092661, -0.102696, -0.089819, -0.144888, 0.093878, 0.083949, 0.094329, 0.092823, 0.093391, 0.085169, 0.097287, 0.099248, 0.089342, 0.059968, 0.095625, 0.092248, 0.091645, 0.104096, 0.066682, 0.076729, 0.326999, 0.063775, 0.107904, 0.106413, 0.102415, 0.105731, 0.103802]"
CN1CCN(C2=Nc3cc(Cl)ccc3Cn3cccc32)CC1,"[-0.228301, -0.179915, -0.054884, -0.048224, -0.13086, 0.298142, -0.474082, 0.219044, -0.244338, 0.167809, -0.149794, -0.19227, -0.115636, -0.026945, -0.057391, 0.03154, -0.088531, -0.20885, -0.201639, -0.004184, -0.057649, -0.053591, 0.075808, 0.097934, 0.100052, 0.051287, 0.080703, 0.087178, 0.070284, 0.138436, 0.128684, 0.111789, 0.103835, 0.089445, 0.12041, 0.130027, 0.131686, 0.0679, 0.082732, 0.050781, 0.081578]"
COC(=O)C1(N)CCOc2ccc3ccccc3c21,"[-0.124808, -0.240747, 0.517889, -0.51544, 0.179426, -0.706478, -0.222085, 0.063292, -0.246595, 0.240413, -0.196271, -0.118284, 0.048948, -0.134422, -0.118622, -0.085595, -0.158924, 0.0563, -0.159861, 0.106149, 0.106632, 0.111846, 0.295993, 0.283713, 0.104592, 0.107972, 0.07035, 0.080201, 0.130737, 0.113499, 0.10829, 0.105927, 0.104588, 0.091376]"
O=C1O[C@@H]2[C@@H]3C(=C(C)C[C@H](O)[C@H]2C1=C)C(=O)C=C3CO,"[-0.508736, 0.566949, -0.299173, 0.154604, -0.097568, -0.179376, 0.208411, -0.381098, -0.260288, 0.245077, -0.543671, -0.152501, -0.026909, -0.257417, 0.443617, -0.487515, -0.311033, 0.111449, 0.069047, -0.540383, 0.058972, 0.098159, 0.132326, 0.11397, 0.129373, 0.102518, 0.103171, 0.05879, 0.374633, 0.095152, 0.149044, 0.146157, 0.148406, 0.09088, 0.075478, 0.369485]"
O=C(OC)C1(Cc2ccccc2)C(=O)c2c(c(C)ccc2C)C1,"[-0.517284, 0.567525, -0.239345, -0.129535, -0.080099, -0.201241, 0.11114, -0.147525, -0.095621, -0.1093, -0.095304, -0.154719, 0.41787, -0.441062, -0.15722, 0.059344, 0.09455, -0.366095, -0.12449, -0.177708, 0.17409, -0.381183, -0.21355, 0.108048, 0.102494, 0.113349, 0.101702, 0.099178, 0.102894, 0.104232, 0.103822, 0.102622, 0.106732, 0.118764, 0.122659, 0.119598, 0.110419, 0.112099, 0.125861, 0.118305, 0.127767, 0.095087, 0.111128]"
c1ccc2c(c1)CC1(CCCCC1)N=C2Nn1cnnc1,"[-0.071072, -0.104455, -0.094055, -0.071274, 0.114614, -0.156531, -0.254061, 0.268502, -0.190488, -0.123614, -0.124844, -0.117938, -0.189023, -0.468552, 0.33199, -0.350964, 0.107586, 0.049505, -0.270409, -0.261422, 0.039425, 0.106351, 0.108886, 0.096757, 0.116336, 0.097807, 0.103081, 0.078316, 0.078305, 0.070889, 0.069013, 0.069501, 0.065526, 0.071252, 0.066898, 0.08475, 0.079661, 0.283043, 0.143313, 0.14739]"
Cc1nnc2sc(-c3nc(CC(C)C)no3)c(N)c2c1C,"[-0.396627, 0.194286, -0.209888, -0.204065, 0.110885, 0.057651, -0.236941, 0.392326, -0.497659, 0.362137, -0.240411, 0.144683, -0.368319, -0.370673, -0.308413, -0.098891, 0.280959, -0.604256, -0.095243, 0.100694, -0.366204, 0.129907, 0.130497, 0.131745, 0.116712, 0.110492, 0.045054, 0.106477, 0.104105, 0.107067, 0.106658, 0.107379, 0.103739, 0.32683, 0.327782, 0.132697, 0.133683, 0.133144]"
Clc1ccc(C(n2ncnc2)c2no[n+]([O-])c2C)cc1,"[-0.131359, 0.161732, -0.1513, -0.10995, 0.029702, 0.032444, 0.104686, -0.337609, 0.149837, -0.415451, 0.104717, 0.077644, -0.214883, -0.033976, 0.373033, -0.394715, 0.066931, -0.363909, -0.106742, -0.147522, 0.136059, 0.121697, 0.10772, 0.124322, 0.126354, 0.147482, 0.148777, 0.144984, 0.111587, 0.137706]"
O=c1cn[nH]c(N2CCN(c3nc(=O)cn[nH]3)CC2)n1,"[-0.552833, 0.548376, -0.088707, -0.133406, -0.235394, 0.463973, -0.182698, -0.043419, -0.029931, -0.185621, 0.466398, -0.560138, 0.548906, -0.553098, -0.094079, -0.131192, -0.238638, -0.040513, -0.035132, -0.558227, 0.13064, 0.310212, 0.080748, 0.098051, 0.085831, 0.107809, 0.13496, 0.31138, 0.080547, 0.097221, 0.08676, 0.111216]"
Cn1cccc1-c1cc2n(n1)CCCN2C(=O)Nc1ccc(F)cc1,"[-0.22387, 0.082781, -0.113267, -0.214002, -0.24266, 0.043265, 0.149102, -0.375221, 0.201203, 0.076313, -0.357762, -0.033965, -0.179768, -0.014114, -0.246796, 0.629416, -0.562333, -0.441749, 0.234118, -0.163762, -0.216969, 0.279748, -0.171607, -0.220591, -0.172289, 0.106287, 0.107012, 0.119706, 0.116421, 0.126703, 0.131811, 0.163692, 0.08159, 0.092149, 0.108644, 0.095525, 0.100269, 0.079316, 0.280277, 0.13342, 0.142219, 0.142129, 0.127609]"
Oc1c(C(C)C)c2c(cc1)[C@]1(C)[C@H](C(C)(C)[C@@H](O)CC1)[C@H](O)C2,"[-0.510888, 0.257321, -0.096676, 0.109164, -0.362921, -0.365652, 0.044221, -0.031559, -0.125595, -0.270177, 0.147231, -0.370955, -0.127364, 0.157982, -0.3712, -0.385463, 0.209457, -0.570858, -0.202578, -0.175792, 0.25237, -0.525413, -0.244759, 0.402714, 0.062105, 0.101774, 0.100356, 0.10569, 0.104652, 0.105926, 0.102709, 0.101575, 0.121142, 0.102734, 0.095355, 0.107687, 0.063485, 0.103256, 0.099502, 0.099914, 0.102262, 0.11224, 0.099455, 0.018923, 0.373726, 0.078405, 0.086333, 0.077081, 0.070822, 0.015863, 0.364778, 0.086402, 0.093235]"
CC1CCN(C(=O)c2ccc(C(=O)O)nc2)C(C)C1,"[-0.369234, 0.092031, -0.186218, -0.020097, -0.191403, 0.471475, -0.592422, -0.056916, -0.057257, -0.124103, 0.098635, 0.639066, -0.564226, -0.548744, -0.344557, 0.081317, 0.186793, -0.394257, -0.216522, 0.103111, 0.102957, 0.104227, 0.046806, 0.093534, 0.081628, 0.072295, 0.080095, 0.139414, 0.141574, 0.448749, 0.107902, 0.051592, 0.114227, 0.112382, 0.121091, 0.096281, 0.078774]"
NC1CCCN(Cc2ccccc2)C1c1c[nH]cnc1=O,"[-0.712688, 0.168657, -0.172451, -0.147948, -0.035746, -0.218841, -0.080589, 0.08389, -0.144739, -0.080932, -0.110559, -0.097113, -0.148855, 0.044499, -0.164058, 0.073012, -0.272341, 0.271515, -0.494255, 0.524623, -0.556212, 0.288676, 0.28223, 0.046329, 0.083551, 0.073249, 0.073442, 0.076989, 0.069374, 0.056028, 0.081012, 0.056192, 0.106117, 0.104229, 0.09973, 0.098331, 0.103836, 0.054946, 0.108121, 0.314713, 0.094036]"
CC(C)c1ocnc1CN1C(=O)c2ccccc2S1(=O)=O,"[-0.35405, 0.064082, -0.353931, 0.125583, -0.172341, 0.203797, -0.427007, 0.050096, -0.008303, -0.325896, 0.483729, -0.49655, -0.053229, -0.066862, -0.069465, -0.066312, -0.064418, -0.119478, 1.140607, -0.536964, -0.532744, 0.110898, 0.108171, 0.10874, 0.071562, 0.103172, 0.111919, 0.110211, 0.119546, 0.111216, 0.116783, 0.129666, 0.121509, 0.122854, 0.133409]"
CN1C(C(=O)Nc2ccccn2)C(=O)c2ccsc2S1(=O)=O,"[-0.215225, -0.270425, -0.120842, 0.556665, -0.477349, -0.444888, 0.394734, -0.243946, -0.021876, -0.18148, 0.103629, -0.38062, 0.425584, -0.430309, -0.029739, -0.097987, -0.161375, 0.246952, -0.214419, 1.131326, -0.54723, -0.569084, 0.127703, 0.136589, 0.10189, 0.108945, 0.304108, 0.133995, 0.110269, 0.118897, 0.086831, 0.14476, 0.173917]"
CCC(O)(c1ccccc1)c1ccc(OC)c(OC)c1,"[-0.319632, -0.173523, 0.272551, -0.573738, 0.007925, -0.122291, -0.097895, -0.104967, -0.100585, -0.141187, 0.032416, -0.140397, -0.224468, 0.135663, -0.190414, -0.134281, 0.150682, -0.201825, -0.126726, -0.230983, 0.102287, 0.098193, 0.101926, 0.075896, 0.08995, 0.374787, 0.105531, 0.104149, 0.099145, 0.102075, 0.107824, 0.1008, 0.118296, 0.107913, 0.096256, 0.095462, 0.089447, 0.09276, 0.090243, 0.130741]"
N(=Nc1c(N)nn(-c2ccccc2)c1N)c1ccccc1,"[-0.21538, -0.112078, -0.149856, 0.364393, -0.632507, -0.466672, 0.028376, 0.167513, -0.167071, -0.076319, -0.114278, -0.084017, -0.184449, 0.29935, -0.634175, 0.165871, -0.168396, -0.089595, -0.107261, -0.087012, -0.16862, 0.308035, 0.344305, 0.123904, 0.110496, 0.106787, 0.109803, 0.123073, 0.335488, 0.333879, 0.115502, 0.103886, 0.103143, 0.106284, 0.107599]"
O=C(O)c1sc2ccccc2c1Cn1cc(Br)cn1,"[-0.508417, 0.670368, -0.525074, -0.199974, 0.048333, 0.02143, -0.130686, -0.085108, -0.096755, -0.123245, 0.016478, 0.029236, -0.080032, 0.179818, -0.14315, -0.011683, -0.092044, -0.058553, -0.294647, 0.414691, 0.124039, 0.1122, 0.110366, 0.103889, 0.117382, 0.112893, 0.14872, 0.139524]"
COc1ccc(-c2n[nH]c(=O)c3noc(C)c23)cc1,"[-0.132324, -0.212744, 0.26474, -0.237946, -0.092629, -0.009367, 0.17256, -0.235602, -0.223973, 0.497269, -0.527896, 0.047817, -0.200729, -0.054274, 0.299858, -0.412325, -0.180105, -0.102581, -0.209905, 0.096581, 0.097432, 0.111218, 0.124199, 0.111613, 0.314649, 0.154704, 0.141384, 0.153806, 0.113468, 0.131101]"
CCOc1ccc2nc(-c3nccn3C(C(N)=O)C(C)O)ccc2c1,"[-0.367575, 0.120483, -0.241805, 0.26231, -0.175243, -0.148512, 0.182752, -0.372255, 0.181663, 0.181805, -0.42295, -0.038089, -0.106666, -0.007613, -0.105223, 0.59995, -0.674304, -0.560437, 0.280217, -0.420484, -0.569405, -0.156911, -0.085805, 0.058155, -0.307211, 0.116528, 0.117067, 0.117178, 0.058946, 0.059741, 0.131879, 0.122355, 0.117713, 0.132866, 0.100254, 0.308616, 0.351797, 0.052033, 0.124448, 0.119177, 0.121275, 0.367364, 0.123937, 0.123736, 0.126244]"
NC1CCCN2CCc3c(Cl)ccc(F)c3C12,"[-0.680451, 0.180562, -0.178967, -0.142299, -0.022018, -0.252584, -0.025592, -0.19511, 0.036804, 0.076467, -0.137648, -0.133944, -0.223653, 0.254612, -0.14886, -0.1038, 0.057482, 0.271985, 0.269679, 0.011054, 0.084111, 0.079388, 0.075918, 0.070634, 0.045228, 0.072018, 0.067633, 0.072209, 0.088653, 0.096461, 0.127035, 0.142181, 0.064811]"
N#Cc1c(-c2ccc(C3CCCCO3)o2)cc(-c2ccco2)nc1N,"[-0.468062, 0.296725, -0.181811, 0.079244, 0.151708, -0.190962, -0.238917, 0.188968, 0.130059, -0.195959, -0.113405, -0.175081, 0.066385, -0.302644, -0.182322, -0.264073, 0.225924, 0.134313, -0.201121, -0.20233, 0.049946, -0.135707, -0.465011, 0.448407, -0.649781, 0.149566, 0.154518, 0.055505, 0.088164, 0.091996, 0.076165, 0.067963, 0.081007, 0.082259, 0.067626, 0.045094, 0.127344, 0.150367, 0.145785, 0.118781, 0.35138, 0.34199]"
Clc1c(OC)cc2n(O)c(=N)c(C#N)[n+]([O-])c2c1,"[-0.073831, 0.041227, 0.23707, -0.223842, -0.131229, -0.267762, 0.129049, 0.011299, -0.386475, 0.334338, -0.66217, -0.053174, 0.272848, -0.391197, 0.342884, -0.381641, 0.018662, -0.15302, 0.11665, 0.097482, 0.088135, 0.156699, 0.388624, 0.338784, 0.15059]"
N#CCc1ocnc1-c1cccc(Br)c1,"[-0.456087, 0.334927, -0.216267, 0.148693, -0.17947, 0.226399, -0.400464, 0.055128, 0.081232, -0.129727, -0.063408, -0.143449, 0.125538, -0.130833, -0.183366, 0.158966, 0.164494, 0.127424, 0.119734, 0.114577, 0.127382, 0.118577]"
COc1cc(OC)c(C(C(=O)O)C(C)C)c(OC)c1,"[-0.129534, -0.208772, 0.316873, -0.411577, 0.257693, -0.19589, -0.125168, -0.173994, -0.152429, 0.672818, -0.566335, -0.557718, 0.113326, -0.367838, -0.360372, 0.258635, -0.18012, -0.122915, -0.420597, 0.098318, 0.097224, 0.108362, 0.137794, 0.096486, 0.098365, 0.106685, 0.106449, 0.414324, 0.050874, 0.105262, 0.100042, 0.102443, 0.099079, 0.103459, 0.10293, 0.096287, 0.110676, 0.097069, 0.121788]"
CNCc1ccc2c(nnc3cc(C)nn23)c1OC,"[-0.174455, -0.382475, -0.012589, -0.042695, -0.066897, -0.208308, 0.126214, -0.02027, -0.11239, -0.212978, 0.209474, -0.355663, 0.276059, -0.387125, -0.349677, 0.105719, 0.178214, -0.165192, -0.130198, 0.088503, 0.068023, 0.093417, 0.240385, 0.053232, 0.080105, 0.109607, 0.126415, 0.169234, 0.133377, 0.132934, 0.134232, 0.100386, 0.098554, 0.096823]"
NC(=O)c1cc(CCO)c(C(F)(F)F)[nH]c1=O,"[-0.696422, 0.612916, -0.596947, -0.200256, -0.035648, 0.029752, -0.231694, 0.125565, -0.554597, 0.000993, 0.734572, -0.231188, -0.236566, -0.231851, -0.323898, 0.534236, -0.564027, 0.338071, 0.358129, 0.131879, 0.092043, 0.112563, 0.069288, 0.043404, 0.382597, 0.337087]"
COc1ccc2c(c1Br)C(C)(C)NC2,"[-0.125903, -0.207611, 0.208523, -0.231558, -0.121255, 0.019497, -0.04476, -0.032643, -0.094368, 0.327467, -0.404468, -0.410919, -0.485159, -0.018808, 0.099108, 0.095759, 0.113919, 0.119411, 0.112692, 0.105124, 0.119175, 0.115491, 0.115606, 0.122662, 0.110766, 0.247478, 0.082023, 0.062753]"
NS(=O)(=O)c1c(OC2CC2)ccnc1C(F)(F)F,"[-0.79722, 1.243348, -0.569973, -0.594023, -0.258304, 0.318151, -0.221822, 0.159262, -0.270825, -0.259676, -0.255051, 0.153044, -0.325323, 0.073746, 0.741676, -0.233801, -0.251545, -0.233086, 0.364421, 0.350794, 0.079747, 0.13807, 0.130044, 0.140729, 0.124785, 0.149547, 0.103286]"
NS(=O)(=O)c1cccc(OC2CCCCC2)c1O,"[-0.794014, 1.269645, -0.612004, -0.611626, -0.21427, -0.112474, -0.102117, -0.201188, 0.147101, -0.274812, 0.206105, -0.201883, -0.116248, -0.131234, -0.119676, -0.190145, 0.235115, -0.457581, 0.359234, 0.359198, 0.103965, 0.114817, 0.127452, 0.044307, 0.092852, 0.082352, 0.07209, 0.068772, 0.06904, 0.0705, 0.068632, 0.071439, 0.084694, 0.08843, 0.403533]"
CC(/C=C/C12OC1(C)CCCC2(C)C)=C\C=C\C(C)=C\C(=O)O,"[-0.368517, 0.166476, -0.149224, -0.121829, 0.132199, -0.332381, 0.272838, -0.403108, -0.226852, -0.113765, -0.185133, 0.176666, -0.387361, -0.383422, -0.201974, -0.052517, -0.180947, 0.245943, -0.380852, -0.374792, 0.692624, -0.595799, -0.546602, 0.124114, 0.121512, 0.118833, 0.106453, 0.11087, 0.122302, 0.118853, 0.126053, 0.082116, 0.091426, 0.067291, 0.07408, 0.069739, 0.085596, 0.105822, 0.113042, 0.095143, 0.108302, 0.114051, 0.112965, 0.104512, 0.096644, 0.115477, 0.128612, 0.129646, 0.114483, 0.140132, 0.42026]"
FC(F)(F)c1ccc(C(=O)N[C@H](C(=O)OC)C=NOC)cc1,"[-0.249388, 0.759657, -0.252365, -0.256792, -0.12426, -0.080538, -0.091901, -0.020843, 0.535927, -0.543345, -0.420633, 0.004757, 0.562674, -0.515783, -0.240326, -0.127866, 0.00669, -0.16075, -0.119299, -0.157645, -0.105894, -0.076297, 0.124905, 0.125796, 0.298406, 0.11728, 0.10952, 0.10839, 0.116557, 0.114482, 0.102987, 0.099891, 0.113805, 0.120784, 0.121417]"
CC(C#CCN1CCCC1)N(S(C)(=O)=O)S(C)(=O)=O,"[-0.395132, 0.254823, -0.17516, -0.075246, 0.007835, -0.228291, -0.035985, -0.142013, -0.140065, -0.033345, -0.51985, 1.234148, -0.534512, -0.559121, -0.580019, 1.267671, -0.543512, -0.567923, -0.570465, 0.115763, 0.133314, 0.127074, 0.091004, 0.091637, 0.074726, 0.069886, 0.055955, 0.069726, 0.064023, 0.067531, 0.070143, 0.079283, 0.055124, 0.201884, 0.187112, 0.190535, 0.203194, 0.199932, 0.188313]"
S=C(N)c1ccc(OCCCc2ccccc2)cc1,"[-0.535867, 0.366476, -0.572383, -0.025027, -0.098199, -0.212747, 0.271928, -0.246703, 0.066896, -0.152682, -0.169003, 0.10975, -0.161841, -0.096296, -0.119368, -0.09257, -0.164415, -0.2397, -0.079225, 0.345424, 0.335187, 0.109805, 0.132761, 0.065613, 0.063181, 0.085897, 0.086354, 0.084075, 0.084038, 0.107518, 0.102894, 0.103492, 0.101323, 0.107402, 0.124369, 0.111644]"
CC(=O)OCC(NC(=O)C(C)N)P(=O)(O)O,"[-0.504192, 0.699383, -0.583326, -0.293881, 0.055109, -0.151008, -0.410982, 0.526865, -0.561875, 0.150669, -0.395333, -0.714118, 1.308022, -0.794447, -0.665469, -0.668773, 0.162832, 0.167541, 0.156193, 0.085379, 0.095083, 0.124619, 0.291186, 0.071018, 0.110912, 0.115779, 0.111105, 0.300683, 0.293858, 0.460657, 0.456511]"
CCC(c1ccc(S(=O)(=O)NC2CC2)cc1)C(C)O,"[-0.325536, -0.097201, -0.10754, 0.107642, -0.141613, -0.065885, -0.122739, 1.169777, -0.595324, -0.595059, -0.570007, 0.151003, -0.261738, -0.252501, -0.069797, -0.144398, 0.289962, -0.421374, -0.57699, 0.110093, 0.10951, 0.092259, 0.068736, 0.076963, 0.073835, 0.114484, 0.11897, 0.324511, 0.064625, 0.119959, 0.115997, 0.120825, 0.125244, 0.123067, 0.11696, 0.042028, 0.115587, 0.116584, 0.125847, 0.353237]"
O=C(O)C(c1ccccc1)N(CC(F)(F)F)C1CC1,"[-0.50239, 0.636196, -0.528758, -0.07632, 0.039767, -0.13833, -0.087933, -0.094673, -0.085925, -0.138011, -0.175044, -0.246296, 0.768167, -0.257947, -0.245515, -0.269014, 0.089721, -0.241617, -0.268048, 0.396202, 0.084088, 0.111408, 0.107696, 0.10674, 0.109368, 0.119642, 0.132914, 0.116743, 0.062698, 0.117736, 0.121011, 0.119068, 0.116657]"
Nc1nc2c(ncn2OCC#CP(=O)(O)O)c(=O)[nH]1,"[-0.677207, 0.626598, -0.578736, 0.242178, -0.113903, -0.398427, 0.078503, 0.078591, -0.162088, 0.035043, 0.147273, -0.44806, 1.465744, -0.816804, -0.686513, -0.696877, 0.538158, -0.59265, -0.469692, 0.371597, 0.368619, 0.146395, 0.128456, 0.120541, 0.461986, 0.468343, 0.36293]"
O=C(O)c1cn2c3c(c(Cl)c(Cl)cc3c1=O)SCC2,"[-0.548517, 0.668297, -0.575085, -0.27641, 0.066704, -0.006638, 0.118005, -0.069465, 0.060344, -0.0604, 0.093895, -0.084371, -0.142459, -0.080563, 0.408429, -0.48875, -0.04178, -0.175654, -0.031468, 0.42028, 0.124689, 0.145469, 0.148235, 0.124308, 0.108733, 0.094172]"
Nc1ncnc2sc3nc4c(cc3c12)CCCCC4,"[-0.642748, 0.468678, -0.495116, 0.282442, -0.438099, 0.20558, 0.002374, 0.155156, -0.391724, 0.219726, 0.017407, -0.148396, 0.011383, -0.189748, -0.151835, -0.121115, -0.132196, -0.118608, -0.185155, 0.336128, 0.350739, 0.082188, 0.108373, 0.082076, 0.084726, 0.073027, 0.070134, 0.065649, 0.067287, 0.075138, 0.069701, 0.093581, 0.093248]"
Nc1nc(N)c2c(-c3ccccc3)c3c(nc2n1)-c1ccccc1C3=O,"[-0.68154, 0.625343, -0.595815, 0.493753, -0.62722, -0.243692, 0.130853, 0.054234, -0.134089, -0.086068, -0.101485, -0.086769, -0.131546, -0.214721, 0.241074, -0.418312, 0.414605, -0.581274, 0.002836, -0.096722, -0.076038, -0.087554, -0.084184, -0.070565, 0.418278, -0.448931, 0.362612, 0.360874, 0.310357, 0.347543, 0.114834, 0.108188, 0.106341, 0.10795, 0.116169, 0.116162, 0.108932, 0.107939, 0.117647]"
OC1(c2cccnc2)c2ccccc2Oc2ccccc21,"[-0.560255, 0.272711, -0.019796, -0.084388, -0.142468, 0.086252, -0.341998, 0.069677, -0.114301, -0.109826, -0.123326, -0.079294, -0.204083, 0.231569, -0.229687, 0.235595, -0.202858, -0.077116, -0.121096, -0.112194, -0.078792, 0.377904, 0.108674, 0.120117, 0.088422, 0.087177, 0.1103, 0.106347, 0.107961, 0.138263, 0.137128, 0.105157, 0.107983, 0.110242]"
NCC1Cc2ncccc2-c2sc(C(=O)O)cc21,"[-0.695471, 0.050877, -0.010056, -0.237938, 0.246064, -0.379313, 0.094704, -0.151894, -0.075373, -0.01901, -0.040503, 0.096504, -0.151169, 0.651356, -0.56187, -0.544357, -0.142226, 0.029183, 0.282885, 0.285828, 0.037662, 0.067721, 0.076892, 0.108741, 0.10679, 0.085917, 0.123067, 0.114929, 0.422152, 0.127911]"
O=C1CNc2[nH]c3cc(Br)ccc3c21,"[-0.530057, 0.424524, -0.10732, -0.387315, 0.360013, -0.343723, 0.181575, -0.248605, 0.113423, -0.15322, -0.166425, -0.111702, 0.028694, -0.304113, 0.110657, 0.107289, 0.302609, 0.336563, 0.143144, 0.122241, 0.121748]"
OC1(C(CN2CCNCC2)c2ccsc2Cl)CCCCC1,"[-0.579347, 0.330766, -0.115489, -0.052425, -0.191108, -0.052091, -0.010937, -0.453699, -0.014133, -0.068352, 0.033671, -0.145632, -0.194231, 0.030688, -0.010539, -0.071767, -0.232506, -0.110712, -0.123597, -0.110124, -0.204893, 0.372735, 0.060745, 0.052298, 0.069738, 0.049415, 0.07138, 0.072452, 0.062475, 0.240667, 0.053096, 0.070219, 0.077153, 0.061787, 0.130758, 0.1586, 0.091919, 0.090794, 0.063679, 0.066339, 0.060362, 0.062713, 0.067783, 0.068555, 0.079415, 0.091381]"
COc1ccc(NC(=O)OCC23COCN2COC3)cc1,"[-0.128656, -0.222792, 0.242915, -0.200405, -0.183835, 0.22189, -0.471215, 0.711719, -0.56653, -0.336846, -0.010585, 0.135197, -0.002567, -0.312674, 0.146846, -0.280227, 0.150188, -0.307634, -0.002915, -0.171584, -0.228003, 0.107635, 0.094795, 0.092443, 0.12852, 0.123362, 0.329796, 0.089295, 0.084662, 0.080133, 0.063934, 0.044436, 0.075012, 0.034034, 0.071378, 0.062597, 0.082016, 0.132096, 0.121568]"
COC(=O)c1cccc(N)c1NC(=O)OC(C)(C)C,"[-0.128309, -0.241652, 0.584436, -0.521612, -0.151617, -0.136224, -0.092646, -0.194924, 0.221103, -0.657484, 0.129575, -0.466877, 0.725883, -0.572252, -0.362915, 0.451947, -0.437014, -0.423727, -0.440333, 0.10426, 0.10391, 0.112468, 0.109569, 0.110616, 0.122545, 0.309247, 0.318232, 0.307112, 0.122182, 0.126073, 0.1244, 0.121695, 0.121701, 0.123701, 0.128169, 0.123997, 0.124764]"
COC(=O)c1ccc(CSc2nc(=N)ss2)cc1,"[-0.128951, -0.249349, 0.566628, -0.526835, -0.070344, -0.075085, -0.142993, 0.121462, -0.187612, 0.014982, 0.186332, -0.396276, 0.446283, -0.672369, -0.047962, -0.01299, -0.141018, -0.081673, 0.104559, 0.111674, 0.104912, 0.119239, 0.121861, 0.128274, 0.128823, 0.342321, 0.122178, 0.113928]"
s1c(C(=O)C)c(/N=C/C(C#N)=C(/OCC)O)cc1,"[0.105465, -0.202729, 0.552202, -0.49224, -0.469346, 0.193063, -0.324644, 0.147801, -0.266577, 0.306512, -0.459904, 0.508324, -0.271332, 0.130585, -0.379367, -0.493893, -0.203244, -0.168378, 0.141463, 0.149398, 0.142458, 0.091127, 0.071155, 0.084597, 0.12264, 0.13594, 0.115095, 0.436213, 0.140401, 0.157212]"
O=[P@@]1(N(CCCl)CCCl)NC[C@@H](Br)CO1,"[-0.76687, 1.274425, -0.431277, 0.000235, -0.052134, -0.17727, 0.001035, -0.072293, -0.170663, -0.623647, 0.005242, 0.034632, -0.202923, 0.074812, -0.426843, 0.087008, 0.082847, 0.112184, 0.107079, 0.073588, 0.10372, 0.098843, 0.118994, 0.303701, 0.099587, 0.064007, 0.112268, 0.084288, 0.085426]"
O=C1Oc2c(OC)c3c(c(C)c2C1(O)C)C(C)CCC3,"[-0.472219, 0.524928, -0.250502, 0.079488, 0.098934, -0.185357, -0.129845, -0.026948, -0.041349, 0.092964, -0.367528, -0.153906, 0.265615, -0.541181, -0.429938, 0.05977, -0.363994, -0.153123, -0.120449, -0.150194, 0.10102, 0.099228, 0.100412, 0.121049, 0.115988, 0.113332, 0.392277, 0.138592, 0.130249, 0.140304, 0.048729, 0.106493, 0.105476, 0.102108, 0.071738, 0.069209, 0.071808, 0.06991, 0.083979, 0.082928]"
CC1CN(c2oc(C3CC3c3ccccc3)nc2C#N)CC(C)O1,"[-0.394341, 0.220902, -0.104351, -0.145563, 0.288408, -0.233523, 0.385878, -0.13331, -0.242074, -0.047592, 0.093619, -0.156188, -0.093906, -0.113746, -0.092853, -0.155047, -0.429807, -0.04988, 0.278873, -0.467224, -0.098573, 0.216393, -0.392663, -0.326786, 0.121402, 0.121843, 0.119457, 0.035237, 0.087541, 0.106851, 0.123815, 0.132752, 0.128029, 0.098845, 0.102065, 0.104845, 0.102043, 0.105286, 0.109828, 0.101111, 0.089272, 0.037773, 0.120851, 0.123186, 0.121323]"
Fc1c(O)c(NC(=O)c2ccc(OC)cc2)cc(F)c1,"[-0.139359, 0.19932, 0.080114, -0.459633, 0.181441, -0.403418, 0.554615, -0.554694, -0.08139, -0.072433, -0.238502, 0.273111, -0.209276, -0.135756, -0.207695, -0.079707, -0.337655, 0.321735, -0.158067, -0.369228, 0.403877, 0.313954, 0.119211, 0.124317, 0.112862, 0.098941, 0.098777, 0.133858, 0.112968, 0.143369, 0.174345]"
Cc1ccc(NC(C#N)c2c(C)[nH]c(=O)[nH]c2=O)cc1,"[-0.370274, 0.128584, -0.14184, -0.206274, 0.222222, -0.425389, 0.134559, 0.250185, -0.435932, -0.280683, 0.343992, -0.418272, -0.429748, 0.700241, -0.602059, -0.473607, 0.560337, -0.539549, -0.208216, -0.136846, 0.113635, 0.114543, 0.112534, 0.106271, 0.117343, 0.267596, 0.107919, 0.153889, 0.157262, 0.14756, 0.351245, 0.353211, 0.117896, 0.107666]"
CCC(C)OC(=O)n1ccc(C(=O)Nc2nccs2)n1,"[-0.322817, -0.14257, 0.266275, -0.410976, -0.332608, 0.665881, -0.516872, 0.035704, -0.028056, -0.211956, 0.05463, 0.538761, -0.485202, -0.416554, 0.331652, -0.382489, 0.038762, -0.234669, 0.010809, -0.276031, 0.105723, 0.100987, 0.103646, 0.085805, 0.084233, 0.051549, 0.125099, 0.125344, 0.129547, 0.141559, 0.165419, 0.318924, 0.117261, 0.16323]"
Cc1snc2sc(C(=O)c3ccccc3)c(N)c12,"[-0.364019, 0.108158, 0.168554, -0.392705, 0.190734, -0.009684, -0.273696, 0.403067, -0.507654, -0.008261, -0.122939, -0.089242, -0.098256, -0.091679, -0.124047, 0.324286, -0.584147, -0.163512, 0.143433, 0.141686, 0.140223, 0.109339, 0.104324, 0.104166, 0.106621, 0.115259, 0.335522, 0.334468]"
COc1ccc(Br)cc1C1(CCN)CC1,"[-0.139352, -0.186102, 0.208947, -0.22347, -0.128087, 0.092745, -0.160195, -0.178034, -0.024741, 0.135055, -0.211224, 0.080333, -0.693532, -0.260394, -0.263324, 0.097086, 0.098044, 0.110217, 0.123538, 0.123203, 0.125342, 0.076133, 0.076596, 0.057047, 0.056626, 0.276435, 0.278196, 0.112716, 0.115107, 0.110094, 0.114995]"
O=C1CCC2(C(F)(F)F)OCC(Cc3ccccc3)N12,"[-0.520421, 0.557643, -0.259551, -0.199651, 0.199983, 0.658814, -0.224031, -0.237425, -0.237224, -0.303066, 0.019232, 0.12996, -0.234595, 0.112411, -0.159306, -0.09158, -0.109742, -0.093325, -0.154876, -0.296069, 0.12878, 0.13192, 0.108566, 0.125243, 0.080336, 0.07547, 0.055636, 0.110483, 0.101311, 0.106059, 0.101184, 0.103326, 0.103697, 0.110807]"
O=C(c1ccc(-c2ccc(C(=O)C=O)cc2)cc1)C=O,"[-0.42355, 0.362341, -0.037016, -0.078508, -0.13593, 0.079861, 0.081004, -0.135889, -0.079164, -0.0398, 0.369047, -0.425654, 0.27569, -0.365282, -0.092045, -0.131859, -0.132202, -0.09255, 0.275123, -0.364502, 0.118572, 0.119974, 0.120289, 0.118439, 0.068069, 0.118356, 0.119298, 0.120182, 0.11824, 0.069468]"
O=C(N1CCCC1)[C@@H]1N(C(=O)CC2=Cc3c(cccc3)C2)CCC1,"[-0.554783, 0.440146, -0.158565, -0.011925, -0.139858, -0.136921, -0.031836, 0.014777, -0.195091, 0.518285, -0.566049, -0.29557, 0.129936, -0.232127, 0.061581, 0.065434, -0.161243, -0.112585, -0.110798, -0.157568, -0.238053, -0.013246, -0.140144, -0.155476, 0.066678, 0.065129, 0.081247, 0.073138, 0.076829, 0.080949, 0.081703, 0.054722, 0.079741, 0.120181, 0.128915, 0.131898, 0.112365, 0.09933, 0.101732, 0.110012, 0.116049, 0.124273, 0.063885, 0.067342, 0.08299, 0.082392, 0.084748, 0.095433]"
CN1CCN(c2c(N)c(=O)oc3ccccc23)CC1,"[-0.226386, -0.176156, -0.051671, -0.047231, -0.189238, 0.051887, 0.041957, -0.592645, 0.530997, -0.525723, -0.242691, 0.232557, -0.203005, -0.081013, -0.119166, -0.112596, -0.0717, -0.049835, -0.052833, 0.09979, 0.07463, 0.098402, 0.047235, 0.078902, 0.085301, 0.056431, 0.314391, 0.303812, 0.1396, 0.108061, 0.10863, 0.101741, 0.084647, 0.055856, 0.047491, 0.079571]"
Cc1cc(C)c(C(=O)Nc2ccccc2)c(SCC(N)=O)n1,"[-0.411469, 0.344538, -0.289005, 0.21963, -0.387257, -0.218496, 0.554536, -0.50787, -0.421271, 0.24929, -0.207234, -0.082682, -0.121322, -0.080277, -0.195598, 0.186753, -0.053502, -0.279896, 0.641482, -0.699725, -0.589517, -0.401624, 0.13495, 0.133229, 0.130504, 0.133171, 0.129313, 0.133325, 0.137198, 0.29795, 0.1231, 0.106931, 0.101421, 0.106645, 0.127832, 0.154578, 0.140877, 0.347207, 0.312283]"
S=C1SCC(=O)N1CCc1cc(OC)c(OC)cc1,"[-0.351759, 0.1786, -0.007695, -0.296914, 0.555459, -0.484429, -0.120755, -0.010839, -0.192572, 0.104151, -0.262003, 0.159335, -0.196762, -0.125243, 0.132663, -0.190719, -0.133256, -0.219433, -0.171969, 0.168856, 0.166444, 0.085367, 0.091408, 0.095272, 0.092611, 0.128859, 0.093753, 0.088241, 0.093341, 0.096355, 0.108371, 0.09609, 0.117252, 0.111919]"
Cc1ccsc1-c1cc(-c2ccco2)[nH]c(=O)c1C#N,"[-0.36322, 0.128786, -0.173641, -0.178295, 0.067031, -0.110481, 0.157968, -0.289692, 0.229758, 0.117947, -0.185049, -0.19263, 0.058913, -0.145786, -0.347037, 0.53385, -0.557727, -0.184994, 0.303812, -0.44953, 0.1288, 0.125158, 0.11837, 0.136652, 0.155124, 0.139214, 0.163673, 0.153494, 0.130817, 0.328715]"
CC(Cc1cnccn1)n1ccnc1-c1nccn1C,"[-0.392318, 0.17248, -0.263373, 0.229791, 0.000344, -0.284074, 0.032459, 0.056814, -0.325089, -0.018149, -0.126352, -0.049379, -0.41543, 0.183313, 0.169667, -0.402207, -0.053013, -0.14108, 0.068278, -0.222695, 0.118034, 0.120353, 0.11894, 0.062797, 0.104817, 0.112174, 0.102733, 0.099121, 0.097756, 0.129647, 0.116918, 0.116653, 0.132072, 0.114984, 0.111465, 0.121548]"
Cn1c(SCc2c(Cl)ccc3cccnc23)n[nH]c1=O,"[-0.190378, -0.151311, 0.181181, -0.060241, -0.167178, -0.026796, 0.103858, -0.083095, -0.150823, -0.108685, 0.027678, -0.07879, -0.151491, 0.115963, -0.353118, 0.161573, -0.295551, -0.262198, 0.577234, -0.598291, 0.131816, 0.115442, 0.095705, 0.117348, 0.134973, 0.130294, 0.118581, 0.117258, 0.123128, 0.088994, 0.336921]"
CC(c1ccco1)n1cc(Oc2ccccc2)c(=O)c(C(=O)O)c1,"[-0.375465, 0.095662, 0.13776, -0.224814, -0.195065, 0.028321, -0.146483, 0.010105, -0.130034, 0.109646, -0.210753, 0.254585, -0.202813, -0.075795, -0.1225, -0.068772, -0.204771, 0.346582, -0.49953, -0.272362, 0.667934, -0.606888, -0.523323, 0.049993, 0.132169, 0.127172, 0.128907, 0.097017, 0.15367, 0.147885, 0.122425, 0.115583, 0.137238, 0.10827, 0.105362, 0.106711, 0.132519, 0.421278, 0.122575]"
c1csc(Cc2noc(-c3ncoc3C3CC3)n2)c1,"[-0.116983, -0.200128, 0.059574, 0.03849, -0.220895, 0.3505, -0.287084, -0.093967, 0.381141, -0.034771, -0.368814, 0.215756, -0.168229, 0.200024, -0.080321, -0.206746, -0.214423, -0.478608, -0.188309, 0.125668, 0.150579, 0.137872, 0.133344, 0.128702, 0.113167, 0.121578, 0.123612, 0.121346, 0.124684, 0.13324]"
O=C1N(C(C)(C)C)C(=O)[C@H]2[C@H]1[C@H]1C(=CC2)C(=O)[C@H]2O[C@H]2[C@H]1O,"[-0.484428, 0.51998, -0.298844, 0.389013, -0.419338, -0.412099, -0.420635, 0.519345, -0.48277, -0.137258, -0.144297, -0.073042, -0.098786, -0.044554, -0.140579, 0.413763, -0.452818, -0.01586, -0.266028, 0.034056, 0.182368, -0.525391, 0.120842, 0.124313, 0.118006, 0.1202, 0.118549, 0.120787, 0.11768, 0.1246, 0.120629, 0.111654, 0.112142, 0.08887, 0.112685, 0.103032, 0.105032, 0.10648, 0.100844, 0.068304, 0.363553]"
CCOC(=O)C1(CC2CCCCO2)CCNCC1,"[-0.365031, 0.123633, -0.281904, 0.564416, -0.55929, 0.026363, -0.234113, 0.217302, -0.203728, -0.115681, -0.171202, 0.074112, -0.349717, -0.189892, 0.018025, -0.463919, 0.016933, -0.199959, 0.116128, 0.118799, 0.116383, 0.067239, 0.063789, 0.092461, 0.088905, 0.023877, 0.086882, 0.092297, 0.070405, 0.06923, 0.084925, 0.077929, 0.058431, 0.043177, 0.085024, 0.087332, 0.039724, 0.066582, 0.258662, 0.071331, 0.04037, 0.089345, 0.084422]"
Cc1ccc(C)n1NC(=O)C(O)(c1ccccc1)c1ccccc1,"[-0.378144, 0.142456, -0.281717, -0.282209, 0.148687, -0.38439, 0.053855, -0.31311, 0.459002, -0.502252, 0.164505, -0.541791, 0.026157, -0.12541, -0.090438, -0.104031, -0.098805, -0.126329, 0.010706, -0.132073, -0.087034, -0.099092, -0.093214, -0.128325, 0.113524, 0.137479, 0.117263, 0.13122, 0.131174, 0.138462, 0.115967, 0.121085, 0.295789, 0.386148, 0.112413, 0.103597, 0.102214, 0.102917, 0.112043, 0.113864, 0.104666, 0.104461, 0.108165, 0.110546]"
O=C(O)CC(O)(c1nc[nH]n1)C(F)(F)C(F)(F)F,"[-0.504525, 0.702488, -0.561286, -0.370339, 0.210669, -0.512187, 0.21835, -0.429573, 0.163359, -0.107829, -0.307917, 0.275617, -0.172553, -0.179629, 0.661691, -0.205098, -0.212384, -0.236256, 0.422725, 0.145157, 0.155235, 0.390197, 0.12864, 0.325448]"
CC(=NNc1ccc(Cl)cc1)C(=NO)C(=O)Nc1ccccc1,"[-0.403855, 0.202354, -0.226807, -0.204317, 0.198992, -0.188401, -0.143708, 0.129875, -0.156418, -0.13991, -0.170181, 0.002647, -0.143463, -0.375166, 0.518517, -0.492293, -0.404402, 0.248983, -0.206195, -0.082912, -0.125047, -0.07776, -0.198787, 0.142262, 0.142636, 0.130181, 0.258906, 0.124414, 0.127353, 0.131516, 0.116528, 0.389314, 0.306598, 0.122542, 0.106905, 0.104133, 0.107703, 0.127265]"
OC(c1cc(F)cnc1Cl)C(O)c1cc(F)cnc1Cl,"[-0.540488, 0.172466, -0.0272, -0.191982, 0.252825, -0.148398, -0.024358, -0.32961, 0.23553, -0.115768, 0.17723, -0.542723, -0.03031, -0.188368, 0.249769, -0.147371, -0.021647, -0.327767, 0.234675, -0.114901, 0.383323, 0.050469, 0.153588, 0.128747, 0.049469, 0.384863, 0.152323, 0.125615]"
Fc1cc2c(cc1)N(Cc1ccc(F)cc1)CC21NC(=O)NC1=O,"[-0.170188, 0.275107, -0.244828, -0.043074, 0.132419, -0.157595, -0.209054, -0.152814, -0.060387, 0.055359, -0.119833, -0.229674, 0.295634, -0.168745, -0.226487, -0.104153, -0.095544, 0.130884, -0.508844, 0.695822, -0.581908, -0.511606, 0.533809, -0.496832, 0.145155, 0.112062, 0.14337, 0.093104, 0.065653, 0.112494, 0.140074, 0.141815, 0.112324, 0.099232, 0.091862, 0.335095, 0.370295]"
CCN=C(N)Nc1ccc2c(c1)Cc1cc(N=C(N)NCC)ccc1-2,"[-0.356132, 0.102947, -0.568283, 0.568652, -0.698933, -0.476987, 0.244017, -0.233434, -0.117385, -0.023253, 0.091196, -0.26799, -0.213683, 0.081411, -0.248314, 0.262011, -0.615346, 0.58073, -0.706373, -0.447332, 0.091556, -0.357229, -0.220084, -0.129584, -0.018145, 0.098175, 0.105804, 0.111247, 0.054589, 0.038149, 0.334393, 0.33653, 0.29756, 0.108033, 0.106298, 0.129508, 0.111959, 0.111076, 0.120956, 0.339755, 0.329129, 0.277074, 0.059185, 0.04894, 0.111835, 0.113819, 0.118551, 0.109905, 0.103498]"
CC(c1ccco1)N(C)C(=O)C1(C)Cc2ccccc2C(=O)O1,"[-0.377555, 0.096517, 0.156292, -0.241528, -0.203328, 0.013412, -0.153792, -0.167545, -0.22576, 0.424877, -0.511968, 0.246905, -0.424513, -0.268918, 0.120405, -0.151916, -0.062848, -0.106573, -0.072197, -0.129927, 0.588395, -0.526325, -0.308666, 0.125399, 0.121803, 0.115703, 0.089377, 0.150795, 0.141999, 0.112946, 0.116146, 0.111089, 0.102573, 0.129281, 0.131369, 0.143887, 0.123395, 0.114842, 0.116923, 0.106564, 0.113647, 0.118816]"
CCn1ccc(C(C)NC(=O)c2cnn(C(C)C(=O)O)c2)n1,"[-0.35406, -0.001212, 0.171117, -0.091857, -0.297771, 0.128269, 0.17358, -0.38594, -0.429274, 0.546032, -0.576755, -0.167833, -0.008714, -0.307033, 0.145221, -0.006876, -0.371591, 0.634898, -0.535081, -0.512584, -0.059472, -0.380524, 0.117458, 0.118407, 0.109538, 0.092333, 0.080001, 0.132176, 0.141207, 0.085041, 0.118106, 0.114205, 0.123182, 0.284132, 0.129904, 0.113534, 0.124465, 0.139708, 0.133853, 0.377718, 0.152489]"
COC(=O)c1ccc(N(C)C)c(I)c1,"[-0.118155, -0.24614, 0.568597, -0.528068, -0.063011, -0.074747, -0.153493, 0.158111, -0.14616, -0.21485, -0.217425, -0.017596, -0.061917, -0.113799, 0.107223, 0.102806, 0.102221, 0.11957, 0.124448, 0.095123, 0.072508, 0.108213, 0.094853, 0.07322, 0.109929, 0.11854]"
Cc1nc(NC(=O)c2ccc(F)cc2C#N)ccc1Cl,"[-0.404243, 0.281962, -0.443879, 0.394974, -0.437042, 0.537324, -0.495962, -0.083465, -0.066427, -0.19143, 0.314168, -0.150992, -0.229738, 0.062792, 0.2703, -0.413532, -0.224576, -0.080248, 0.023857, -0.10971, 0.132686, 0.135193, 0.131984, 0.315633, 0.135321, 0.154067, 0.161394, 0.14686, 0.13273]"
Cn1nnc2cc(C(=O)O)cc(Br)c12,"[-0.254428, 0.147026, -0.104643, -0.248603, 0.115124, -0.112628, -0.060523, 0.646707, -0.550132, -0.554453, -0.127638, 0.04632, -0.07885, 0.030219, 0.125368, 0.124849, 0.143382, 0.143649, 0.433803, 0.135451]"
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C(C)(C)C)S(=O)(=O)[C@H]12,"[-0.419564, 0.300009, -0.559802, -0.212728, 0.53197, -0.430019, -0.231336, 0.051965, 0.656693, -0.518143, -0.533634, -0.201188, 0.28086, -0.390729, -0.394669, -0.392164, 1.051774, -0.551924, -0.560976, -0.077615, 0.123187, 0.12832, 0.127167, 0.056367, 0.380919, 0.139511, 0.442394, 0.119644, 0.11814, 0.114025, 0.116741, 0.1219, 0.121586, 0.110686, 0.125443, 0.120573, 0.134614]"
CCC(Cc1ccc2c(c1)NCCO2)NC(C)(C)CO,"[-0.318968, -0.133361, 0.170172, -0.237499, 0.101331, -0.172106, -0.201284, 0.148972, 0.114101, -0.244275, -0.399936, -0.029236, 0.025985, -0.254463, -0.491629, 0.296067, -0.399518, -0.42021, 0.044433, -0.547954, 0.097583, 0.102595, 0.094182, 0.062218, 0.068188, 0.044978, 0.088219, 0.087342, 0.101058, 0.125505, 0.117767, 0.268384, 0.072316, 0.090635, 0.082583, 0.063218, 0.245196, 0.113967, 0.110089, 0.12041, 0.115216, 0.112492, 0.114027, 0.041906, 0.069569, 0.339735]"
CO[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS(=O)(=O)[C@H]12,"[-0.141199, -0.223937, 0.059591, 0.455301, -0.450853, -0.148305, -0.064196, 0.634809, -0.546094, -0.531744, 0.10089, 0.023375, -0.28764, 0.703224, -0.509836, -0.575163, -0.340825, 1.12113, -0.602315, -0.595771, -0.113793, 0.115533, 0.100089, 0.102424, 0.111385, 0.388783, 0.09938, 0.105299, 0.172803, 0.164839, 0.159948, 0.174679, 0.187229, 0.150961]"
CC(C)N(CC#CCNS(=O)(=O)c1cc(F)ccc1F)C(C)C,"[-0.392, 0.219842, -0.387421, -0.274837, 0.005552, -0.102605, -0.162112, 0.094656, -0.536539, 1.174685, -0.569779, -0.555988, -0.204195, -0.190049, 0.287564, -0.157135, -0.169069, -0.186042, 0.289691, -0.13945, 0.213292, -0.381836, -0.403839, 0.113646, 0.107757, 0.1084, 0.039659, 0.104761, 0.103226, 0.104272, 0.097588, 0.071503, 0.093842, 0.106554, 0.316903, 0.161037, 0.152056, 0.152149, 0.034467, 0.111721, 0.108211, 0.113396, 0.108113, 0.107371, 0.110984]"
Oc1ccc(-c2ccc(C(O)n3cncc3)cc2)cc1,"[-0.510631, 0.324928, -0.219194, -0.110461, 0.019159, 0.069016, -0.138639, -0.113518, 0.00527, 0.302295, -0.564946, -0.077872, 0.084759, -0.415975, -0.041142, -0.112099, -0.130685, -0.136413, -0.103166, -0.258953, 0.407304, 0.131693, 0.10578, 0.107729, 0.114648, 0.050562, 0.400696, 0.115935, 0.118052, 0.125228, 0.109898, 0.107053, 0.10535, 0.128338]"
CC(C)n1ncc(NC(=O)Cn2cnc(-c3ccccc3)c2)n1,"[-0.387083, 0.181446, -0.387669, 0.252954, -0.269822, -0.146551, 0.294972, -0.409208, 0.546736, -0.522633, -0.18065, 0.013835, 0.082919, -0.416616, 0.11807, 0.047943, -0.139726, -0.096752, -0.105561, -0.095052, -0.127255, -0.174528, -0.403473, 0.126449, 0.119717, 0.118342, 0.07445, 0.119698, 0.119714, 0.12599, 0.148751, 0.30947, 0.136931, 0.139682, 0.12188, 0.104076, 0.102291, 0.099595, 0.103177, 0.10794, 0.145552]"
C[C@H](C=C[C@H](C)C(C)(C)O)[C@@H]1CC[C@@H]2C(=O)CCC[C@]12C,"[-0.364661, 0.055811, -0.133196, -0.135658, -0.021812, -0.355106, 0.400472, -0.435376, -0.40816, -0.59368, -0.046132, -0.158864, -0.130343, -0.145172, 0.494361, -0.516563, -0.25396, -0.110234, -0.180481, 0.136961, -0.385832, 0.108044, 0.105482, 0.098867, 0.048019, 0.095476, 0.09346, 0.064541, 0.111449, 0.103764, 0.09806, 0.120525, 0.112737, 0.12237, 0.107554, 0.117099, 0.115374, 0.368595, 0.050945, 0.076938, 0.074202, 0.071249, 0.08301, 0.083463, 0.105563, 0.109931, 0.076189, 0.077706, 0.084693, 0.078209, 0.108708, 0.105595, 0.109805]"
CC(=O)Nc1c(Sc2ccc(C)cc2)nn(C)c1N,"[-0.478227, 0.63411, -0.598498, -0.42172, -0.051932, 0.061759, -0.086551, 0.063988, -0.122104, -0.157706, 0.160873, -0.379148, -0.155407, -0.133933, -0.377363, 0.125284, -0.228539, 0.222873, -0.666756, 0.150925, 0.154982, 0.136843, 0.314657, 0.105758, 0.11264, 0.118107, 0.118973, 0.118209, 0.111952, 0.112458, 0.110778, 0.136986, 0.117384, 0.336373, 0.331976]"
Cc1cccc(C(=O)Nc2ccccc2C(C)N)c1O,"[-0.353934, 0.04622, -0.130427, -0.13502, -0.082713, -0.199908, 0.55429, -0.584169, -0.420216, 0.164355, -0.164608, -0.090924, -0.106389, -0.115559, -0.027826, 0.224979, -0.380769, -0.705965, 0.268151, -0.480288, 0.118391, 0.116168, 0.118566, 0.110354, 0.104147, 0.096366, 0.314809, 0.117102, 0.10878, 0.107194, 0.101793, 0.019479, 0.111366, 0.114743, 0.112751, 0.2832, 0.283259, 0.382254]"
COCCC(=O)NCc1ccc2c(c1)=C(C)C(c1ccc(F)cc1)N=2,"[-0.136476, -0.268279, 0.088162, -0.296846, 0.581427, -0.596927, -0.429582, -0.01345, 0.056515, -0.105773, -0.158578, 0.243571, -0.068183, -0.152711, 0.119246, -0.371812, 0.050233, 0.057095, -0.120523, -0.224841, 0.298226, -0.171246, -0.229185, -0.10108, -0.4645, 0.079163, 0.079738, 0.099465, 0.051152, 0.05095, 0.121481, 0.12118, 0.304496, 0.072988, 0.077311, 0.117176, 0.124726, 0.113131, 0.129457, 0.126788, 0.131571, 0.105192, 0.113033, 0.137205, 0.142306, 0.117007]"
Cn1c(-c2ccc(Cl)c(Cl)c2)ccc(N)c1=O,"[-0.221445, -0.043477, 0.099608, 0.054326, -0.118985, -0.131155, 0.090517, -0.102762, 0.094663, -0.098749, -0.182553, -0.229026, -0.194234, 0.148815, -0.648215, 0.390712, -0.574415, 0.129929, 0.113614, 0.113644, 0.122562, 0.132759, 0.141885, 0.12764, 0.124688, 0.325029, 0.334621]"
CCC(C(=O)O)C1Sc2ccccc2NC1=O,"[-0.319255, -0.096562, -0.12367, 0.664834, -0.565301, -0.542828, -0.128233, -0.070121, -0.034632, -0.11646, -0.119066, -0.084329, -0.194268, 0.19456, -0.423015, 0.547941, -0.528982, 0.100963, 0.108818, 0.10775, 0.078462, 0.089872, 0.106307, 0.426686, 0.118642, 0.120313, 0.111776, 0.109149, 0.126948, 0.333703]"
N#Cc1c2c(c(N)oc1=O)C(c1ccccc1)CC(=O)N2,"[-0.467473, 0.309608, -0.313324, 0.286305, -0.287068, 0.502744, -0.6255, -0.288731, 0.583578, -0.529143, 0.026662, 0.058746, -0.156662, -0.08276, -0.102913, -0.081793, -0.151647, -0.304861, 0.610482, -0.530911, -0.39245, 0.365993, 0.330357, 0.077102, 0.113204, 0.109358, 0.107523, 0.110165, 0.11256, 0.139475, 0.135878, 0.335497]"
CCOC(=O)C1C(=O)Nc2nc3ccccc3n2C1C1CC=CCC1,"[-0.365928, 0.124038, -0.28302, 0.609301, -0.523931, -0.308991, 0.590152, -0.526664, -0.430986, 0.441572, -0.541492, 0.160139, -0.165391, -0.117443, -0.110893, -0.175871, 0.089847, -0.149737, 0.117413, -0.017432, -0.156631, -0.121298, -0.118701, -0.114104, -0.154342, 0.116631, 0.120023, 0.119283, 0.070169, 0.075858, 0.144108, 0.359503, 0.122714, 0.104315, 0.105247, 0.106, 0.067223, 0.062357, 0.089525, 0.084621, 0.093491, 0.090117, 0.085197, 0.078522, 0.076516, 0.078969]"
COc1ccc(C2NC(=O)c3ccccc3O2)c(OC)c1OC,"[-0.130989, -0.183176, 0.182045, -0.264926, -0.087921, -0.132586, 0.327531, -0.486879, 0.558382, -0.571802, -0.174038, -0.065217, -0.137276, -0.052844, -0.217563, 0.263192, -0.285853, 0.140974, -0.179696, -0.128792, 0.01362, -0.204767, -0.141696, 0.111141, 0.099717, 0.10018, 0.123295, 0.118554, 0.035412, 0.320989, 0.116435, 0.109222, 0.109073, 0.13641, 0.097122, 0.096088, 0.102471, 0.104316, 0.091568, 0.088281]"
S(=O)(=O)(N=C(N(C)C)C(=O)OCC)c1ccc(C)cc1,"[1.198585, -0.594977, -0.602107, -0.596661, 0.275232, -0.010651, -0.242661, -0.231968, 0.525607, -0.493588, -0.275636, 0.122639, -0.36802, -0.122225, -0.067801, -0.153033, 0.187376, -0.380325, -0.157272, -0.067259, 0.107271, 0.12696, 0.115535, 0.117874, 0.118056, 0.119135, 0.068603, 0.073952, 0.116451, 0.120678, 0.119813, 0.123128, 0.118883, 0.120719, 0.123986, 0.126418, 0.118072, 0.119215]"
O=C1c2cc(Br)ccc2CN1C1CNC1,"[-0.541663, 0.462832, -0.066144, -0.130647, 0.107628, -0.132158, -0.125226, -0.118538, 0.062979, -0.073466, -0.190873, 0.112001, -0.046618, -0.443436, -0.046752, 0.132151, 0.124722, 0.121532, 0.097479, 0.101511, 0.049472, 0.077952, 0.077239, 0.244867, 0.07477, 0.068383]"
CNS(=O)(=O)c1cc(C)n(S(=O)(=O)c2ccccc2)c1C,"[-0.152592, -0.523744, 1.193547, -0.601213, -0.604352, -0.257796, -0.249064, 0.226219, -0.399709, -0.267121, 1.131069, -0.530988, -0.526078, -0.12174, -0.072366, -0.079611, -0.054107, -0.085294, -0.072586, 0.264235, -0.412049, 0.111573, 0.086753, 0.101395, 0.314002, 0.155759, 0.135727, 0.142938, 0.119506, 0.124849, 0.121665, 0.115901, 0.121147, 0.126547, 0.143052, 0.135221, 0.139307]"
CC(C)c1nn2cc(C#N)cnc2c1Br,"[-0.357663, 0.084291, -0.355414, 0.179044, -0.361508, 0.154055, 0.044911, -0.057434, 0.279076, -0.42902, 0.109458, -0.335204, 0.222277, -0.14957, -0.028545, 0.11598, 0.100637, 0.112709, 0.073105, 0.099549, 0.112105, 0.115484, 0.156385, 0.11529]"
CC(C)(NC(=O)c1cccs1)C1N=c2ccccc2=N1,"[-0.408827, 0.331444, -0.424462, -0.456884, 0.565433, -0.572548, -0.100094, -0.134085, -0.116781, -0.191001, 0.110298, 0.157234, -0.401909, 0.212946, -0.156723, -0.05503, -0.05929, -0.154237, 0.204897, -0.391133, 0.120378, 0.121815, 0.1263, 0.116843, 0.128237, 0.120663, 0.293179, 0.129302, 0.128937, 0.154698, 0.111983, 0.128724, 0.114348, 0.118235, 0.127108]"
NC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1,"[-0.722099, 0.21656, -0.200302, -0.008834, -0.171121, 0.407997, -0.541304, 0.167238, -0.527142, 0.035029, -0.132158, -0.08794, -0.103905, -0.091237, -0.121303, -0.027012, -0.141183, -0.28412, 0.593214, -0.26743, -0.264343, -0.325472, -0.032824, -0.196444, 0.279381, 0.282834, 0.006508, 0.085948, 0.080739, 0.08369, 0.071437, 0.373715, 0.107687, 0.10407, 0.101661, 0.101537, 0.113428, 0.076218, 0.100179, 0.070779, 0.116026, 0.120017, 0.115416, 0.125334, 0.08058, 0.065575, 0.075487, 0.08789]"
O=C1N(C(C)C)CC(=O)/C1=C(\O)Cc1ccc(OC)cc1,"[-0.56805, 0.486743, -0.200748, 0.220645, -0.388214, -0.392665, -0.161475, 0.4714, -0.493035, -0.386704, 0.442466, -0.426977, -0.290268, 0.05475, -0.121715, -0.236603, 0.260342, -0.211311, -0.132303, -0.209261, -0.124499, 0.053271, 0.110447, 0.118003, 0.112602, 0.109023, 0.11479, 0.118921, 0.106333, 0.105893, 0.384228, 0.138817, 0.138239, 0.119189, 0.122385, 0.097379, 0.097301, 0.111, 0.132316, 0.117349]"
Cc1[nH]cnc1-c1nccn1C1CCCC1OCc1ccccc1,"[-0.388282, 0.192206, -0.299584, 0.134635, -0.422348, -0.005379, 0.226255, -0.439936, -0.053181, -0.102115, -0.041957, 0.050522, -0.172496, -0.115983, -0.189611, 0.163377, -0.299047, 0.018591, 0.072431, -0.138006, -0.099652, -0.10844, -0.092149, -0.129894, 0.120787, 0.133663, 0.127388, 0.321317, 0.105627, 0.11264, 0.121889, 0.064123, 0.084093, 0.090326, 0.070777, 0.064421, 0.091255, 0.079197, 0.038651, 0.056581, 0.057236, 0.105305, 0.100221, 0.101577, 0.09867, 0.094297]"
Brc1ccccc1C1=CC(N2CCNCC2)CC1,"[-0.137212, 0.07053, -0.14333, -0.085362, -0.09805, -0.129187, 0.027877, 0.073039, -0.217932, 0.129925, -0.238276, -0.066487, -0.00848, -0.44048, -0.009403, -0.060217, -0.167242, -0.156912, 0.120946, 0.112221, 0.108798, 0.116989, 0.11709, 0.024095, 0.073451, 0.041488, 0.068556, 0.065119, 0.23689, 0.065711, 0.067878, 0.043219, 0.071141, 0.082383, 0.073578, 0.083541, 0.084103]"
N#Cc1ccccc1CS(=O)(=O)c1nc2cccnc2[nH]1,"[-0.429449, 0.275329, 0.006459, -0.09454, -0.08076, -0.058039, -0.124802, 0.100011, -0.340791, 1.059858, -0.560153, -0.561029, 0.165678, -0.415217, 0.110344, -0.08901, -0.165548, 0.109813, -0.398323, 0.294129, -0.309567, 0.125674, 0.11771, 0.117426, 0.12538, 0.158718, 0.164799, 0.131012, 0.124214, 0.090298, 0.350377]"
CC(NC(=O)Cn1c(=O)c2nncn2c2ncccc12)c1ccccc1,"[-0.387592, 0.180268, -0.449331, 0.547698, -0.542236, -0.163836, -0.113809, 0.423159, -0.486403, 0.107157, -0.231625, -0.233248, 0.103825, -0.041407, 0.229448, -0.358201, 0.096577, -0.119543, -0.108163, 0.077542, 0.03679, -0.14418, -0.086484, -0.099828, -0.084734, -0.145988, 0.119147, 0.12554, 0.122084, 0.068785, 0.284979, 0.125109, 0.137719, 0.143799, 0.09439, 0.127515, 0.12933, 0.105178, 0.103708, 0.100466, 0.09823, 0.10816]"
FC(F)(F)c1ccc2c(c1)NCC1(CCNC1)N2,"[-0.255737, 0.76934, -0.260104, -0.268775, -0.169319, -0.103181, -0.203299, 0.166076, 0.132833, -0.175781, -0.395056, -0.072255, 0.230566, -0.226544, 0.034355, -0.442249, -0.050008, -0.435576, 0.113946, 0.124729, 0.124666, 0.26307, 0.094217, 0.077135, 0.085648, 0.095716, 0.048998, 0.039125, 0.250884, 0.058086, 0.065111, 0.283384]"
Cc1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N,"[-0.369628, 0.07869, -0.142875, -0.092843, -0.088442, -0.183172, 0.151904, -0.435295, 0.578504, -0.572092, -0.282768, -0.023017, 0.199641, -0.349496, 0.570748, -0.567251, -0.339124, 0.227048, -0.384532, -0.151756, 0.282511, -0.440879, 0.112118, 0.125713, 0.125345, 0.109483, 0.102051, 0.109321, 0.127503, 0.325556, 0.12463, 0.169584, 0.333193, 0.157467, 0.133248, 0.136884, 0.142028]"
N#Cc1cnn(-c2ccccc2)c1NCc1ccncc1,"[-0.485955, 0.302501, -0.193162, 0.004601, -0.308678, 0.034035, 0.155241, -0.155428, -0.074212, -0.100658, -0.076442, -0.178465, 0.264028, -0.370196, -0.014811, 0.122704, -0.193567, 0.102421, -0.3504, 0.096285, -0.190027, 0.139421, 0.127202, 0.113721, 0.110551, 0.112938, 0.127623, 0.273575, 0.097703, 0.081609, 0.123691, 0.087247, 0.091016, 0.123891]"
Cc1nc(CN2CCCC(N(C)c3nc4ccccc4o3)C2)no1,"[-0.445549, 0.485381, -0.518067, 0.329917, -0.101537, -0.206134, -0.032504, -0.13768, -0.185612, 0.119787, -0.17287, -0.211217, 0.478177, -0.540191, 0.145921, -0.169298, -0.11736, -0.111771, -0.198686, 0.166741, -0.232003, -0.092816, -0.286156, -0.112041, 0.161932, 0.162377, 0.160653, 0.113464, 0.082456, 0.070505, 0.056305, 0.076558, 0.084555, 0.078979, 0.08394, 0.069653, 0.120418, 0.106042, 0.113265, 0.12369, 0.1051, 0.10464, 0.132986, 0.064518, 0.073532]"
O=C(OC)C(=C(/OC)O)/C=N/c1nc(-c2cnccc2)ncc1,"[-0.545461, 0.603856, -0.259614, -0.124357, -0.402024, 0.568373, -0.213562, -0.107936, -0.482638, 0.200616, -0.412787, 0.419831, -0.459825, 0.378913, -0.049679, 0.087788, -0.347148, 0.099338, -0.148842, -0.056193, -0.420785, 0.150936, -0.278931, 0.099239, 0.101375, 0.107907, 0.110656, 0.111816, 0.112251, 0.428115, 0.084011, 0.083808, 0.08402, 0.122479, 0.1133, 0.095957, 0.1452]"
C[C@H](C=Cn1nnc2ccccc12)n1nnc2ccccc12,"[-0.389403, 0.171633, -0.200687, -0.021352, 0.100485, -0.094957, -0.252882, 0.101035, -0.125895, -0.10804, -0.073138, -0.164633, 0.067088, 0.042059, -0.101311, -0.280031, 0.109271, -0.133725, -0.108018, -0.07855, -0.169991, 0.067244, 0.121281, 0.128266, 0.128097, 0.080548, 0.12381, 0.119451, 0.12943, 0.112695, 0.110151, 0.1251, 0.12816, 0.107945, 0.108716, 0.120149]"
S1(=O)(=O)OCC2(C)OC(=O)C(c3ccc(C(F)(F)F)cc3)=C2C1,"[1.216548, -0.552264, -0.537877, -0.340328, -0.005061, 0.253888, -0.415805, -0.31815, 0.566273, -0.49206, -0.136962, 0.10102, -0.125341, -0.076779, -0.128558, 0.763966, -0.250038, -0.25767, -0.250602, -0.074926, -0.118186, 0.041103, -0.33727, 0.096564, 0.116118, 0.137232, 0.137388, 0.144751, 0.121787, 0.12308, 0.125851, 0.127521, 0.169007, 0.17578]"
S1C(CC(C)C)c2c(n(C(C)C)nc2)NC(=O)C1,"[-0.138226, 0.028741, -0.201411, 0.127423, -0.362265, -0.367801, -0.11729, 0.180623, 0.050417, 0.202276, -0.386378, -0.385116, -0.304312, -0.069363, -0.452515, 0.603006, -0.553777, -0.287631, 0.092645, 0.081755, 0.078974, 0.040459, 0.104254, 0.103197, 0.101621, 0.100084, 0.105485, 0.10739, 0.055525, 0.113363, 0.122555, 0.120648, 0.117538, 0.115797, 0.124221, 0.128534, 0.323595, 0.164017, 0.131945]"
COC(=O)C1CC2(C(=O)Nc3ccc(N)cc32)N2CCCC12,"[-0.129329, -0.253449, 0.594718, -0.533391, -0.158763, -0.19445, 0.092011, 0.502626, -0.534955, -0.430147, 0.162053, -0.185431, -0.216564, 0.273901, -0.676823, -0.233594, -0.039319, -0.25336, -0.016872, -0.13083, -0.165859, 0.124627, 0.105952, 0.102383, 0.109339, 0.1042, 0.098908, 0.094828, 0.339367, 0.121113, 0.116639, 0.319048, 0.310224, 0.121879, 0.061532, 0.046803, 0.073895, 0.074202, 0.082208, 0.075594, 0.045087]"
Cc1noc(NC(=O)Nc2c(-c3ccccc3Cl)noc2C)c1C,"[-0.375496, 0.221579, -0.326246, -0.084701, 0.318251, -0.454471, 0.687065, -0.549582, -0.432434, -0.002455, 0.088546, -0.004781, -0.097482, -0.101301, -0.064122, -0.155045, 0.110541, -0.105401, -0.263098, -0.069922, 0.232493, -0.401215, -0.153668, -0.31292, 0.139641, 0.132206, 0.131382, 0.330223, 0.295588, 0.126742, 0.114719, 0.111862, 0.129146, 0.147125, 0.151482, 0.139604, 0.110274, 0.125647, 0.110224]"
COC(=O)c1c(Br)sc(C(C)=O)c1C,"[-0.126097, -0.254858, 0.603842, -0.516019, -0.176502, 0.005604, -0.012894, 0.124264, -0.190352, 0.537001, -0.463676, -0.488731, 0.159042, -0.369316, 0.114267, 0.107276, 0.107339, 0.153717, 0.154276, 0.137717, 0.127742, 0.136663, 0.129693]"
CCCC(C)NC(=O)C(C)Oc1cccc(C)c1N,"[-0.326843, -0.071877, -0.18629, 0.217856, -0.393226, -0.44005, 0.479086, -0.556112, 0.137748, -0.396058, -0.277697, 0.147819, -0.216187, -0.120705, -0.184572, 0.056345, -0.354348, 0.12624, -0.64344, 0.097954, 0.098122, 0.096538, 0.067402, 0.06271, 0.077065, 0.077655, 0.058047, 0.117234, 0.112496, 0.113858, 0.288565, 0.077767, 0.132422, 0.119946, 0.123319, 0.113523, 0.102312, 0.105161, 0.111686, 0.11985, 0.111121, 0.306214, 0.311342]"
Nc1nc(N2CCCC3(CCC(=O)N(CCO)C3)C2)cc2nncn12,"[-0.664523, 0.555443, -0.534203, 0.361942, -0.177888, -0.01888, -0.13848, -0.17873, 0.096338, -0.162438, -0.248688, 0.509628, -0.593551, -0.173122, -0.067453, 0.108287, -0.547365, -0.075039, -0.080315, -0.400244, 0.319568, -0.344549, -0.228805, 0.057444, -0.170778, 0.349969, 0.361794, 0.081748, 0.061454, 0.088059, 0.071671, 0.070524, 0.087444, 0.080926, 0.084112, 0.121739, 0.110808, 0.089149, 0.092287, 0.0745, 0.049235, 0.325807, 0.073528, 0.055499, 0.084368, 0.085748, 0.164183, 0.131849]"
O=C(NO)/C=C/c1nnn(C(/C=C/c2ccccc2)C(C)C)c1,"[-0.556073, 0.511914, -0.250532, -0.395084, -0.254882, -0.053318, 0.1104, -0.248698, -0.146936, 0.118576, 0.05806, -0.159985, -0.112701, 0.09969, -0.14258, -0.097346, -0.101885, -0.09563, -0.14521, 0.076346, -0.362565, -0.363762, -0.128725, 0.296199, 0.375937, 0.133362, 0.126379, 0.080574, 0.102771, 0.116604, 0.10564, 0.106708, 0.104761, 0.106376, 0.111195, 0.059396, 0.114357, 0.11077, 0.106122, 0.119804, 0.10784, 0.101267, 0.154867]"
O=C(OC)[C@]1(CC#CC)C(=O)NC[C@H]1c1ccccc1,"[-0.528868, 0.575455, -0.227717, -0.128749, -0.120002, -0.099784, -0.148085, -0.056135, -0.278431, 0.536389, -0.557716, -0.404466, 0.002263, -0.059676, 0.077559, -0.149211, -0.087573, -0.106471, -0.086792, -0.147267, 0.110355, 0.113064, 0.104429, 0.105747, 0.104633, 0.126649, 0.125322, 0.130945, 0.31894, 0.083337, 0.06318, 0.082459, 0.103833, 0.104959, 0.105115, 0.102585, 0.109723]"
CCn1cc(C(=O)O)c(=O)c2cc(F)c(NC(C)C)c(F)c12,"[-0.3587, 0.006859, 0.009228, 0.065781, -0.286613, 0.67075, -0.557238, -0.580391, 0.407398, -0.510193, -0.09498, -0.22519, 0.202472, -0.131141, 0.03924, -0.365945, 0.246681, -0.394574, -0.389112, 0.100622, -0.11595, 0.034746, 0.116298, 0.1227, 0.115344, 0.088158, 0.08516, 0.114776, 0.419238, 0.150872, 0.272921, 0.046892, 0.118583, 0.110483, 0.112856, 0.123669, 0.115043, 0.113257]"
Cc1nscc1C(=O)N(C)c1ccccc1C#N,"[-0.400663, 0.309571, -0.410171, 0.206092, -0.181549, -0.139877, 0.513789, -0.524801, -0.163167, -0.222532, 0.167214, -0.157923, -0.054184, -0.100573, -0.092786, -0.036817, 0.282903, -0.437449, 0.146266, 0.144262, 0.133148, 0.174205, 0.116582, 0.127169, 0.103871, 0.139278, 0.116582, 0.118525, 0.123031]"
CC(C)[C@]1(c2ccccc2)OC[C@H]([C@@H]2CCCCN2)O1,"[-0.351642, 0.013825, -0.351945, 0.380494, -0.01443, -0.11821, -0.103426, -0.107244, -0.102194, -0.12027, -0.332361, 0.006945, 0.132824, 0.090409, -0.183048, -0.114137, -0.159682, 0.022153, -0.464578, -0.349529, 0.106419, 0.105365, 0.102413, 0.065711, 0.105656, 0.106371, 0.101834, 0.108274, 0.102515, 0.100997, 0.100952, 0.109549, 0.079975, 0.061541, 0.052837, 0.043555, 0.07138, 0.084574, 0.0703, 0.060189, 0.06737, 0.064884, 0.057459, 0.060645, 0.235282]"
CC(Oc1ccccc1-n1cccc1)c1ccnc(N)n1,"[-0.38098, 0.174194, -0.24813, 0.188584, -0.221513, -0.078436, -0.118184, -0.164006, 0.069528, 0.021236, -0.103397, -0.203631, -0.212142, -0.075824, 0.251043, -0.294381, 0.177236, -0.490015, 0.602286, -0.682342, -0.517613, 0.128205, 0.126522, 0.127153, 0.065311, 0.119924, 0.106095, 0.106868, 0.122521, 0.115818, 0.125518, 0.125461, 0.110068, 0.132174, 0.091308, 0.352226, 0.351315]"
CCCCC(CC)CSc1nnc(C)c(=O)n1N,"[-0.329747, -0.073207, -0.13432, -0.152853, 0.039281, -0.110655, -0.323316, -0.178108, -0.061986, 0.235927, -0.302154, -0.185227, 0.144003, -0.384494, 0.395588, -0.521709, 0.037975, -0.51111, 0.095149, 0.097461, 0.097419, 0.062324, 0.062779, 0.066666, 0.0698, 0.072729, 0.076137, 0.057508, 0.06213, 0.07377, 0.10057, 0.100427, 0.100871, 0.108165, 0.104163, 0.134148, 0.133275, 0.135013, 0.304199, 0.301409]"
CC[C@@H](O)C(c1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C,"[-0.321808, -0.150284, 0.209609, -0.566011, -0.035523, 0.073948, -0.134963, -0.098919, -0.111838, -0.102329, -0.129562, 0.060429, -0.148529, -0.095437, -0.105577, -0.09784, -0.134351, 0.017281, -0.361888, -0.06814, -0.127565, -0.225856, -0.226632, 0.101062, 0.101309, 0.102939, 0.085152, 0.069943, 0.048015, 0.354888, 0.09808, 0.098572, 0.097674, 0.100824, 0.105679, 0.104985, 0.10456, 0.100695, 0.103988, 0.091141, 0.049959, 0.105143, 0.10511, 0.100115, 0.04131, 0.071631, 0.076531, 0.095461, 0.099616, 0.098352, 0.073894, 0.095157]"
CCOCOCc1c[nH]c(C(F)(F)F)nc1=O,"[-0.360265, 0.119206, -0.308087, 0.208193, -0.297688, 0.050347, -0.123337, 0.072506, -0.255506, 0.217495, 0.706522, -0.22533, -0.235172, -0.225854, -0.45654, 0.531455, -0.53604, 0.109733, 0.113767, 0.112828, 0.042347, 0.044172, 0.038602, 0.04224, 0.076799, 0.07709, 0.12679, 0.333731]"
CC(C)(C)Oc1nccc(NS(C)(=O)=O)c1OC1CC1,"[-0.424085, 0.448869, -0.434142, -0.431116, -0.292245, 0.348743, -0.415039, 0.104478, -0.304428, 0.223264, -0.530189, 1.280126, -0.538955, -0.57714, -0.590456, -0.022803, -0.239129, 0.155703, -0.269286, -0.271571, 0.120113, 0.119898, 0.123905, 0.124883, 0.117251, 0.125572, 0.123586, 0.122473, 0.116697, 0.089775, 0.129852, 0.331294, 0.19111, 0.199528, 0.191055, 0.063197, 0.132793, 0.115031, 0.124251, 0.117137]"
CCCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC,"[-0.319838, -0.102154, -0.005367, -0.197107, 0.640553, -0.584886, -0.482458, 0.536924, -0.551033, -0.171598, 0.283277, -0.477154, 0.267576, -0.024246, -0.004851, 0.02279, -0.35349, 0.101978, 0.104027, 0.103176, 0.076975, 0.077533, 0.092692, 0.087827, 0.346672, 0.10075, 0.080413, 0.119226, 0.126266, 0.105528]"
N#CC(C(=O)c1sccc1-c1ccc(F)cc1)c1ccccn1,"[-0.438362, 0.319502, -0.189129, 0.480185, -0.391096, -0.185117, 0.129426, -0.178241, -0.153209, 0.035633, 0.044751, -0.102785, -0.22209, 0.304022, -0.167541, -0.217563, -0.104861, 0.237303, -0.182838, -0.021445, -0.145681, 0.106398, -0.352804, 0.14318, 0.15999, 0.134476, 0.117918, 0.144488, 0.147014, 0.123764, 0.10206, 0.109915, 0.122176, 0.09056]"
O=C1NC2(CCCN(C(=O)c3ccccn3)C2)N=C1c1ccccc1,"[-0.535386, 0.502696, -0.493767, 0.349255, -0.210929, -0.140804, -0.028831, -0.160934, 0.452981, -0.531568, 0.128024, -0.167758, -0.029766, -0.148752, 0.100375, -0.344339, -0.104947, -0.38501, 0.129651, 0.036643, -0.118316, -0.096848, -0.075938, -0.099814, -0.102558, 0.327719, 0.107925, 0.105448, 0.081578, 0.08623, 0.073576, 0.083426, 0.132854, 0.116476, 0.120878, 0.08772, 0.095158, 0.113383, 0.116702, 0.106852, 0.103644, 0.1096, 0.107472]"
S=C1NN=C(c2c3c([nH]c2)cccc3)CC1C1C(=O)NN=C1C,"[-0.443322, 0.2451, -0.14657, -0.252227, 0.226642, -0.135843, -0.01713, 0.166267, -0.277234, -0.016963, -0.198774, -0.099423, -0.125676, -0.12189, -0.234142, -0.004365, -0.199706, 0.528431, -0.533905, -0.299113, -0.272188, 0.24496, -0.399144, 0.301043, 0.323846, 0.123471, 0.120744, 0.103185, 0.104557, 0.097901, 0.112994, 0.106298, 0.109126, 0.137453, 0.318158, 0.133192, 0.14038, 0.133865]"
CC(CN)(Cc1cccs1)c1ccccc1F,"[-0.384942, 0.153758, 0.011432, -0.672314, -0.213064, 0.054725, -0.185217, -0.115407, -0.211195, 0.035496, -0.070095, -0.116022, -0.122396, -0.073101, -0.232212, 0.249437, -0.153782, 0.117928, 0.10401, 0.114856, 0.066553, 0.037076, 0.2884, 0.281487, 0.087335, 0.098805, 0.117942, 0.12128, 0.147334, 0.113092, 0.105273, 0.107391, 0.136139]"
O=C1N(c2n[nH]cn2)C(=O)C2C3c4c(cccc4)C(c4c3cccc4)C12,"[-0.461644, 0.54715, -0.332843, 0.421553, -0.341564, -0.10638, 0.160166, -0.473089, 0.543978, -0.465481, -0.144253, -0.040033, 0.03049, 0.029456, -0.145265, -0.104739, -0.100294, -0.146726, -0.043448, 0.031797, 0.027719, -0.14208, -0.105691, -0.099374, -0.148001, -0.143508, 0.32152, 0.13442, 0.110519, 0.099693, 0.113938, 0.104805, 0.104455, 0.114066, 0.101119, 0.112942, 0.104373, 0.104255, 0.115035, 0.110962]"
CN(O)C(=O)C[C@@H](Cc1ccccc1)NC(=O)CC(=O)O,"[-0.253701, 0.013801, -0.446379, 0.518665, -0.531017, -0.333647, 0.204007, -0.242428, 0.114825, -0.15859, -0.101393, -0.117477, -0.093978, -0.163365, -0.448844, 0.602576, -0.608496, -0.425932, 0.740747, -0.597283, -0.566603, 0.11656, 0.118649, 0.122491, 0.384628, 0.113172, 0.147095, 0.065923, 0.103613, 0.098268, 0.114299, 0.10915, 0.107403, 0.108102, 0.103989, 0.303548, 0.166327, 0.166546, 0.444747]"
CC(C)(C)C(NS(=O)(=O)Cc1ccon1)c1cccs1,"[-0.391985, 0.222413, -0.386645, -0.384343, 0.097305, -0.561592, 1.213594, -0.584837, -0.569546, -0.360799, 0.23785, -0.286303, 0.065711, -0.034137, -0.262316, -0.01607, -0.17418, -0.117492, -0.204628, 0.055477, 0.115663, 0.107597, 0.116407, 0.107844, 0.106956, 0.122618, 0.116426, 0.11218, 0.106417, 0.080848, 0.306243, 0.17252, 0.165272, 0.169133, 0.137195, 0.129203, 0.119704, 0.150296]"
Cc1cc(F)c2c(c1)C1(Nc3ccc(Cl)cc3C(=O)N1C)C(=O)N2,"[-0.36951, 0.175634, -0.282093, 0.212064, -0.146343, 0.064546, -0.092197, -0.173062, 0.206566, -0.425075, 0.241705, -0.189259, -0.11497, 0.121544, -0.146807, -0.138509, -0.139922, 0.491431, -0.540849, -0.178705, -0.209937, 0.485308, -0.492841, -0.381826, 0.120816, 0.12133, 0.119033, 0.146598, 0.117339, 0.308293, 0.130034, 0.128605, 0.138684, 0.113337, 0.133584, 0.105551, 0.339903]"
C[C@H](CN1CCCC1)CN1Cc2ccccc2C1=N,"[-0.361455, 0.031589, -0.065086, -0.190162, -0.033935, -0.143264, -0.143559, -0.035843, -0.042652, -0.161097, -0.078583, 0.069231, -0.146808, -0.087344, -0.108913, -0.105362, -0.065382, 0.380091, -0.736364, 0.102055, 0.100942, 0.101059, 0.052998, 0.050206, 0.061564, 0.068189, 0.048103, 0.068392, 0.067596, 0.066101, 0.06913, 0.070716, 0.049446, 0.065924, 0.062015, 0.094463, 0.08902, 0.113534, 0.105026, 0.107936, 0.111105, 0.299377]"
Cn1c(=O)c2c(=O)n3ccccc3nc2n(C)c1=O,"[-0.20328, -0.191915, 0.525734, -0.51542, -0.390643, 0.513656, -0.506808, -0.097128, 0.058258, -0.160107, 0.000292, -0.199998, 0.372733, -0.509099, 0.374606, -0.130406, -0.204532, 0.570126, -0.557601, 0.122763, 0.121526, 0.114955, 0.129295, 0.135575, 0.121881, 0.146198, 0.131098, 0.114819, 0.113421]"
CN1CC(=O)N(c2ccsc2)CC12CCN(c1nncs1)C2,"[-0.229038, -0.20804, -0.169448, 0.495239, -0.543202, -0.167843, 0.185737, -0.180792, -0.182835, 0.101608, -0.307547, -0.103996, 0.189061, -0.222005, 0.002571, -0.111522, 0.240721, -0.331415, -0.173762, -0.052274, -0.021566, -0.096254, 0.086383, 0.113943, 0.10887, 0.124595, 0.109596, 0.143093, 0.155106, 0.160484, 0.098603, 0.080516, 0.105283, 0.108514, 0.088604, 0.074605, 0.150712, 0.088466, 0.089226]"
CC(C(=O)NC(CC(F)(F)F)c1ccc(F)cc1)C1CC1,"[-0.345469, -0.068272, 0.54673, -0.544301, -0.462307, 0.168133, -0.414293, 0.80562, -0.265494, -0.252378, -0.260636, 0.009654, -0.099964, -0.224368, 0.30299, -0.167243, -0.223801, -0.098952, -0.025584, -0.239018, -0.235592, 0.111411, 0.111279, 0.10864, 0.07895, 0.288147, 0.06296, 0.152327, 0.146263, 0.114858, 0.143571, 0.14236, 0.111235, 0.074477, 0.110214, 0.11543, 0.113532, 0.108888]"
CC(C)(C)C(N)c1nnc(-c2cccnc2F)o1,"[-0.395613, 0.233995, -0.387653, -0.385392, 0.058991, -0.663808, 0.322629, -0.297675, -0.285624, 0.338697, -0.153792, -0.033781, -0.164004, 0.13438, -0.416795, 0.438854, -0.147486, -0.225904, 0.11031, 0.117082, 0.109211, 0.114432, 0.11936, 0.106913, 0.108438, 0.113974, 0.101968, 0.086699, 0.285716, 0.294736, 0.131636, 0.129613, 0.099897]"
Cc1cc(N)n(-c2nc3ccccc3n2CC2CCCO2)n1,"[-0.384117, 0.283429, -0.465036, 0.378352, -0.666616, -0.015193, 0.369566, -0.513454, 0.153367, -0.173037, -0.121092, -0.11354, -0.176266, 0.082618, -0.089816, -0.094486, 0.195436, -0.188983, -0.156438, 0.077414, -0.329806, -0.374299, 0.128937, 0.129382, 0.128361, 0.164578, 0.318308, 0.35314, 0.121437, 0.102817, 0.103764, 0.115872, 0.085159, 0.097143, 0.046735, 0.088857, 0.085321, 0.077491, 0.08272, 0.039906, 0.052068]"
O=C1O[C@H]2C(=C1)CC[C@H]1[C@]2(C)C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C,"[-0.537016, 0.606034, -0.310558, 0.099704, 0.134856, -0.357522, -0.165868, -0.157616, -0.066627, 0.001145, -0.373957, 0.469062, -0.466452, -0.289269, -0.056041, 0.119847, -0.38567, -0.165068, -0.249281, 0.457254, -0.47291, 0.091921, -0.375694, -0.381174, 0.088749, 0.176163, 0.111428, 0.105637, 0.088083, 0.086762, 0.067223, 0.119213, 0.120722, 0.126865, 0.116763, 0.129635, 0.056028, 0.118148, 0.109667, 0.11784, 0.085646, 0.083331, 0.113605, 0.108746, 0.111066, 0.123498, 0.125278, 0.113927, 0.112751, 0.114129]"
CC(C)OCCC(C)(C#N)NS(=O)(=O)c1ccccc1,"[-0.413433, 0.293265, -0.401405, -0.315434, 0.068983, -0.236173, 0.314848, -0.425745, 0.254908, -0.423439, -0.600058, 1.167762, -0.581138, -0.559838, -0.113048, -0.081479, -0.086218, -0.063286, -0.085019, -0.076518, 0.118952, 0.107719, 0.118235, 0.023439, 0.118016, 0.112006, 0.114579, 0.049914, 0.05389, 0.112691, 0.110542, 0.139418, 0.142296, 0.132618, 0.321843, 0.122676, 0.113995, 0.108173, 0.118911, 0.122553]"
c1ccc2c(c1)nnn2CNCn1nnc2ccccc12,"[-0.107446, -0.069997, -0.170161, 0.06618, 0.109828, -0.128647, -0.264469, -0.108007, 0.021758, 0.089611, -0.442756, 0.089672, 0.022363, -0.109626, -0.264182, 0.111386, -0.129602, -0.109414, -0.069536, -0.170827, 0.064757, 0.107395, 0.104017, 0.117299, 0.126683, 0.090431, 0.0998, 0.276143, 0.090676, 0.097334, 0.127397, 0.108199, 0.106199, 0.117541]"
I/C=C1/OC(=O)CCC1c1ccccc1,"[-0.036548, -0.300299, 0.252965, -0.275845, 0.639528, -0.524236, -0.28999, -0.125383, -0.092334, 0.078481, -0.156279, -0.087703, -0.106763, -0.086329, -0.150287, 0.174273, 0.140392, 0.136288, 0.092467, 0.102648, 0.089432, 0.106329, 0.102497, 0.101668, 0.103901, 0.111125]"
CNC(=O)C1Sc2nnc(CCC3CCCCC3)n2N=C1C,"[-0.154771, -0.361262, 0.531335, -0.531593, -0.197991, -0.017255, 0.159954, -0.298741, -0.302353, 0.264788, -0.20327, -0.145539, 0.031514, -0.157633, -0.12558, -0.125429, -0.122382, -0.155606, 0.040846, -0.272294, 0.313891, -0.419118, 0.099063, 0.100053, 0.118367, 0.297474, 0.132245, 0.103994, 0.105298, 0.078034, 0.073785, 0.04811, 0.072523, 0.067098, 0.064262, 0.062268, 0.065969, 0.061905, 0.063349, 0.062034, 0.066199, 0.071929, 0.140963, 0.140962, 0.152607]"
O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2Oc1ccccc1,"[-0.595136, 0.633376, -0.407521, 0.182324, -0.184594, 0.496078, -0.517994, -0.26578, 0.146998, -0.188758, -0.11681, -0.12588, -0.117912, -0.188009, -0.112703, -0.190649, 0.151599, -0.275958, 0.265213, -0.245926, -0.064342, -0.142815, -0.070619, -0.219971, 0.351273, 0.066599, 0.090479, 0.078014, 0.068061, 0.065438, 0.071158, 0.0634, 0.068103, 0.065995, 0.078103, 0.089497, 0.089715, 0.085996, 0.091056, 0.105214, 0.061598, 0.120423, 0.104065, 0.104296, 0.105581, 0.131726]"
CC1OCc2c1nc(N)c(C#N)c2-c1ccnn1-c1ccccc1,"[-0.394537, 0.186879, -0.315328, 0.041855, -0.10717, 0.208617, -0.445808, 0.445001, -0.637904, -0.177815, 0.288316, -0.452762, 0.055148, 0.081939, -0.260398, 0.005899, -0.309055, 0.103615, 0.141133, -0.162706, -0.071289, -0.103439, -0.074335, -0.158262, 0.123725, 0.123284, 0.11922, 0.063928, 0.071414, 0.07051, 0.35343, 0.346001, 0.154518, 0.12516, 0.112068, 0.108389, 0.107784, 0.108812, 0.124162]"
COc1cc2nc(NC(=O)c3c(C)noc3C(C)C)[nH]c2cc1OC,"[-0.128359, -0.209778, 0.136422, -0.275669, 0.149789, -0.548399, 0.493006, -0.45274, 0.586616, -0.518615, -0.308845, 0.278816, -0.387787, -0.293178, -0.053464, 0.21917, 0.049689, -0.355533, -0.355479, -0.37648, 0.147694, -0.322909, 0.146576, -0.183043, -0.130921, 0.089859, 0.093632, 0.086535, 0.145271, 0.30425, 0.141542, 0.138637, 0.142336, 0.077553, 0.117967, 0.115746, 0.115519, 0.125071, 0.106959, 0.122161, 0.331059, 0.138758, 0.095592, 0.095586, 0.109386]"
[O-][N+](=O)c1cc(N=NN(c2cc([N+]([O-])=O)ccc2)CC(=O)N)ccc1,"[-0.386698, 0.583673, -0.387424, 0.063961, -0.184788, 0.191306, -0.260827, -0.019, 0.068408, 0.148923, -0.200178, 0.073708, 0.584807, -0.387617, -0.383529, -0.131356, -0.051852, -0.144058, -0.210512, 0.625702, -0.570001, -0.680177, -0.134681, -0.05906, -0.121095, 0.14036, 0.134252, 0.13392, 0.124809, 0.124725, 0.126031, 0.136957, 0.355095, 0.313594, 0.125416, 0.124375, 0.132829]"
S=C1N(CC)C(C)=C(C(=O)OC)[C@H](c2cc(F)ccc2)N1,"[-0.565138, 0.382805, -0.13183, 0.032821, -0.354656, 0.283686, -0.413951, -0.288024, 0.572224, -0.539786, -0.238977, -0.126664, 0.135393, 0.07145, -0.272326, 0.309173, -0.166185, -0.242618, -0.05439, -0.166415, -0.358825, 0.083478, 0.079845, 0.110908, 0.119935, 0.109849, 0.130919, 0.144463, 0.144618, 0.102231, 0.101495, 0.107827, 0.080046, 0.134844, 0.139779, 0.11072, 0.112938, 0.31834]"
CN(C)c1c(C(=O)O)cc2ncn(C3CC3)c2c1F,"[-0.225158, -0.114022, -0.227719, 0.028491, -0.116643, 0.675005, -0.546435, -0.548444, -0.17599, 0.160143, -0.439954, 0.129139, -0.031444, 0.076499, -0.248043, -0.252621, -0.027667, 0.142834, -0.121066, 0.081697, 0.107164, 0.105778, 0.097999, 0.083325, 0.108261, 0.420305, 0.136808, 0.126168, 0.084719, 0.126643, 0.126373, 0.130947, 0.126906]"
Cc1cccc(CSc2ncc(N)cc2C(N)=O)c1,"[-0.375018, 0.164783, -0.171026, -0.087334, -0.167801, 0.119402, -0.178379, -0.126581, 0.144399, -0.319316, -0.029738, 0.255066, -0.671613, -0.18699, -0.10708, 0.620241, -0.693812, -0.573879, -0.213039, 0.11835, 0.118132, 0.118159, 0.109195, 0.100513, 0.110632, 0.109784, 0.113088, 0.098609, 0.327193, 0.337104, 0.134932, 0.336109, 0.353676, 0.112238]"
O=c1n(C(=O)CCCCC(=O)n2oc(C)cc2=O)oc(C)c1,"[-0.504414, 0.518777, -0.11487, 0.534005, -0.475175, -0.269755, -0.105744, -0.10498, -0.272237, 0.539961, -0.478217, -0.118794, -0.156764, 0.372632, -0.413786, -0.448357, 0.519629, -0.504158, -0.157743, 0.372954, -0.415989, -0.448316, 0.121723, 0.125936, 0.078718, 0.08021, 0.079127, 0.078525, 0.121483, 0.127533, 0.153273, 0.153779, 0.154267, 0.196758, 0.154538, 0.155002, 0.153978, 0.196492]"
O=c1n(C)c(N2CCOCC2)cc(-c2ncncc2)c1,"[-0.578125, 0.494247, -0.079132, -0.219809, 0.28898, -0.226125, -0.066533, 0.042743, -0.300508, 0.045659, -0.058953, -0.346991, 0.113311, 0.267868, -0.393552, 0.263628, -0.379665, 0.150582, -0.228133, -0.31287, 0.11521, 0.125703, 0.113223, 0.096439, 0.073936, 0.048504, 0.069642, 0.080282, 0.050605, 0.070557, 0.078996, 0.132831, 0.084882, 0.098463, 0.138876, 0.14523]"
CNC(=O)C1C(=O)CC(C)(O)C(C(=O)NC)C1c1ccccc1,"[-0.170381, -0.377407, 0.549555, -0.57602, -0.248714, 0.521672, -0.470507, -0.368335, 0.399575, -0.445339, -0.542724, -0.2095, 0.5531, -0.577149, -0.377383, -0.164715, -0.021949, 0.072653, -0.118778, -0.092518, -0.108068, -0.098411, -0.15056, 0.116578, 0.097811, 0.088649, 0.311186, 0.109685, 0.137395, 0.125747, 0.12862, 0.123839, 0.126305, 0.379819, 0.086957, 0.297058, 0.087521, 0.113137, 0.086186, 0.091575, 0.11364, 0.102838, 0.09953, 0.100919, 0.096906]"
Cc1nn(C)c(NC(=O)c2ccccc2Cl)c1Br,"[-0.376648, 0.211103, -0.377341, 0.157294, -0.241432, 0.199367, -0.443432, 0.552838, -0.508003, -0.111916, -0.088024, -0.095294, -0.069805, -0.153536, 0.13164, -0.109951, -0.180509, -0.060766, 0.127158, 0.136821, 0.126374, 0.112561, 0.131643, 0.127665, 0.315326, 0.126689, 0.112017, 0.117386, 0.130774]"
FCCOc1nc2ccccc2nc1OCCF,"[-0.199639, 0.083178, 0.007009, -0.226194, 0.302708, -0.420312, 0.162955, -0.166598, -0.09379, -0.093386, -0.162391, 0.161961, -0.415943, 0.304355, -0.222638, 0.011098, 0.082432, -0.19922, 0.075298, 0.066938, 0.088223, 0.09055, 0.12288, 0.10795, 0.106508, 0.120637, 0.082625, 0.084368, 0.06894, 0.069499]"
CCc1nc(-c2c(C)noc2C)ncc1Br,"[-0.31113, -0.153659, 0.268886, -0.404903, 0.405647, -0.262907, 0.265676, -0.382657, -0.302829, -0.083743, 0.319357, -0.411605, -0.361547, 0.09748, -0.053101, -0.084767, 0.113012, 0.108548, 0.097588, 0.088635, 0.101494, 0.134927, 0.135823, 0.13394, 0.147738, 0.1438, 0.144142, 0.106154]"
O=C(O)c1nnn(-c2ccc(Cl)cc2)c1C(=O)O,"[-0.517802, 0.638755, -0.51285, -0.061886, -0.216986, -0.092392, 0.111982, 0.127364, -0.127357, -0.133477, 0.159162, -0.121591, -0.126703, -0.136051, -0.01168, 0.639624, -0.50746, -0.523835, 0.415981, 0.138078, 0.142801, 0.136955, 0.132099, 0.44727]"
CCOC(=O)c1ccc(N(C)C)c(Br)c1,"[-0.366729, 0.122948, -0.282745, 0.571274, -0.53748, -0.06101, -0.07648, -0.153641, 0.147919, -0.149586, -0.219553, -0.217849, 0.033491, -0.090995, -0.131498, 0.115856, 0.117376, 0.116044, 0.066798, 0.066906, 0.119401, 0.125695, 0.09863, 0.072521, 0.109185, 0.072813, 0.107713, 0.097966, 0.125029]"
N#Cc1sc(=O)n(-c2ccc(F)cc2F)c1Cl,"[-0.41732, 0.297776, -0.146413, 0.042915, 0.440943, -0.443265, -0.150299, 0.032407, -0.099336, -0.230539, 0.341371, -0.150473, -0.342872, 0.272733, -0.120988, 0.197111, 0.000545, 0.135638, 0.153608, 0.18646]"
CCC(=O)N1C(c2ccccc2)=C(C)Sc2nnc(C)n21,"[-0.305835, -0.213426, 0.520392, -0.470798, -0.12782, 0.013808, 0.041343, -0.133757, -0.089767, -0.094385, -0.089718, -0.127123, 0.042439, -0.352406, 0.004785, 0.163171, -0.291182, -0.319774, 0.317543, -0.411068, -0.024455, 0.10938, 0.109581, 0.110501, 0.117501, 0.114273, 0.112732, 0.106174, 0.106811, 0.109101, 0.110052, 0.133535, 0.130225, 0.134701, 0.147119, 0.157136, 0.139213]"
CCOC(=O)C1=C(C)NC(=O)C(C(N)=O)C12CCCC2,"[-0.36332, 0.118231, -0.289968, 0.612006, -0.539617, -0.280003, 0.260125, -0.398947, -0.407781, 0.577179, -0.553617, -0.29671, 0.635596, -0.705758, -0.559473, 0.171602, -0.196672, -0.111798, -0.116323, -0.185529, 0.116172, 0.116649, 0.115118, 0.06573, 0.066925, 0.132016, 0.134069, 0.136909, 0.320752, 0.142156, 0.342409, 0.34536, 0.091008, 0.081341, 0.059544, 0.072845, 0.069438, 0.058654, 0.075398, 0.088285]"
IC[C@@]1(C)OO[C@@]2(OC)C[C@@H]1CCC2,"[-0.131241, -0.223301, 0.298542, -0.430236, -0.185376, -0.17815, 0.417642, -0.325426, -0.116174, -0.292576, -0.039687, -0.148179, -0.114968, -0.256523, 0.133511, 0.136996, 0.125863, 0.122157, 0.133727, 0.104567, 0.080001, 0.082221, 0.106684, 0.114888, 0.078242, 0.079714, 0.079622, 0.076304, 0.068563, 0.107225, 0.095368]"
O=c1[nH]c2c(c3nc(-c4ccccc4F)nn13)CNCC2,"[-0.565282, 0.621519, -0.416164, 0.23464, -0.150844, 0.281986, -0.46944, 0.324467, -0.106039, -0.078095, -0.125571, -0.048757, -0.23501, 0.288917, -0.148097, -0.333964, -0.025973, 0.017014, -0.431886, 0.02217, -0.218992, 0.348616, 0.115633, 0.113662, 0.10742, 0.143595, 0.056018, 0.084936, 0.25487, 0.077594, 0.042696, 0.109183, 0.109177]"
CNC(=O)C12CCCN(c3ncccn3)C1CN(CC(C)C)C2,"[-0.158168, -0.375091, 0.508262, -0.535259, -0.041956, -0.158468, -0.149285, -0.013625, -0.214405, 0.48412, -0.440124, 0.157079, -0.260468, 0.156756, -0.444439, 0.080868, -0.086615, -0.182674, -0.071479, 0.108291, -0.361757, -0.365133, -0.087609, 0.114062, 0.09287, 0.09091, 0.284626, 0.079125, 0.080495, 0.085487, 0.084025, 0.077354, 0.064729, 0.089451, 0.123251, 0.084319, 0.070314, 0.068746, 0.068741, 0.073549, 0.038256, 0.043494, 0.100802, 0.094069, 0.101652, 0.103624, 0.102377, 0.096961, 0.059948, 0.077942]"
Cc1nnc2c(=O)n(CC(=O)N3CCCC(C)C3)c3cccnc3n12,"[-0.425322, 0.367496, -0.308889, -0.234181, 0.110901, 0.445094, -0.492085, -0.127744, -0.158127, 0.4736, -0.557952, -0.169931, -0.020045, -0.142249, -0.159378, 0.061761, -0.364135, -0.049412, 0.086513, -0.112373, -0.131315, 0.082581, -0.339081, 0.2458, -0.10937, 0.146599, 0.153669, 0.14517, 0.128617, 0.113704, 0.063836, 0.079989, 0.086818, 0.080986, 0.070789, 0.076536, 0.050795, 0.105957, 0.1083, 0.105824, 0.072534, 0.090656, 0.128631, 0.124617, 0.093819]"
Cn1ccnc1C(c1ccccn1)N1CCNCC1,"[-0.225623, 0.037523, -0.15659, -0.06223, -0.395753, 0.207483, -0.03134, 0.218153, -0.174702, -0.029454, -0.157489, 0.093983, -0.379875, -0.197868, -0.053621, -0.003981, -0.447509, -0.006836, -0.060327, 0.128109, 0.114212, 0.119978, 0.133116, 0.115909, 0.072843, 0.118283, 0.109631, 0.118033, 0.085814, 0.044186, 0.062991, 0.072616, 0.061789, 0.223466, 0.048885, 0.060459, 0.076979, 0.058759]"
CNCC=C(c1ccc(Cl)cc1)c1cccnc1,"[-0.176328, -0.401408, 0.018574, -0.153302, -0.013681, 0.063708, -0.112448, -0.155133, 0.1556, -0.148999, -0.158648, -0.117984, 0.024694, -0.088113, -0.143986, 0.083419, -0.343593, 0.046937, 0.095102, 0.093609, 0.066527, 0.251097, 0.070634, 0.04461, 0.099176, 0.118896, 0.128997, 0.130692, 0.118249, 0.114248, 0.117357, 0.083298, 0.0882]"
CC1=NCCN1S(=O)(=O)c1cc(C)c(C)cc1Br,"[-0.432397, 0.436247, -0.4778, 0.0126, -0.027808, -0.352762, 1.131699, -0.545904, -0.562144, -0.161249, -0.130378, 0.108506, -0.369198, 0.143734, -0.370577, -0.198434, 0.110292, -0.086246, 0.143266, 0.152958, 0.137821, 0.08047, 0.082691, 0.087697, 0.074192, 0.130695, 0.121938, 0.123762, 0.126731, 0.127157, 0.125987, 0.127532, 0.128922]"
CCOC(=O)C1=C(C)Nc2nnnn2C1c1c(F)cccc1F,"[-0.373775, 0.12051, -0.281329, 0.581819, -0.535988, -0.306238, 0.322807, -0.405018, -0.362105, 0.390856, -0.379085, -0.073734, -0.146797, -0.003116, 0.13, -0.21434, 0.288952, -0.139811, -0.248697, -0.022537, -0.24692, 0.29202, -0.139809, 0.119916, 0.120468, 0.112998, 0.068094, 0.068086, 0.144876, 0.130782, 0.145253, 0.339687, 0.09535, 0.143007, 0.118221, 0.145595]"
CC(=CC(=O)O)c1cncc(-c2ccccc2C)c1,"[-0.385993, 0.222465, -0.366472, 0.696461, -0.569535, -0.564937, 0.010967, 0.042336, -0.329253, 0.047507, 0.040104, -0.001228, -0.140887, -0.108428, -0.093717, -0.164163, 0.118899, -0.377937, -0.131129, 0.142408, 0.120322, 0.137793, 0.141217, 0.41998, 0.093478, 0.092273, 0.106616, 0.10608, 0.101334, 0.108584, 0.122863, 0.118632, 0.118927, 0.124435]"
CN(CC(=O)O)Cc1ccccc1I,"[-0.230362, -0.123661, -0.182307, 0.68698, -0.552581, -0.557737, -0.071163, 0.056265, -0.139311, -0.093762, -0.085749, -0.123557, 0.02413, -0.110844, 0.099962, 0.078946, 0.108759, 0.096347, 0.110637, 0.418754, 0.080498, 0.067067, 0.111145, 0.107577, 0.108896, 0.115071]"
Cc1cc(CNC(C)(C)c2cn(-c3ccccc3)nn2)no1,"[-0.408884, 0.315963, -0.370505, 0.21044, -0.033683, -0.44713, 0.297027, -0.400585, -0.404776, 0.055718, -0.152622, 0.11463, 0.148296, -0.179352, -0.075753, -0.105714, -0.07198, -0.163949, -0.131105, -0.251582, -0.302516, -0.092392, 0.140651, 0.145945, 0.141602, 0.164039, 0.06694, 0.093505, 0.247259, 0.121768, 0.119193, 0.119832, 0.124583, 0.12663, 0.113444, 0.149524, 0.124336, 0.110996, 0.106075, 0.112815, 0.121318]"
O=C(CCCc1ccccc1)N1CSCC1CN1CCSC1,"[-0.593971, 0.528708, -0.263948, -0.098679, -0.178259, 0.110377, -0.167374, -0.098517, -0.121575, -0.094529, -0.157363, -0.197887, -0.037284, -0.158065, -0.18746, 0.118903, -0.087633, -0.181129, -0.026798, -0.14626, -0.226147, -0.048101, 0.120276, 0.112304, 0.089746, 0.066481, 0.083945, 0.093022, 0.112074, 0.10705, 0.108133, 0.099133, 0.088846, 0.090234, 0.114901, 0.115292, 0.125043, 0.082592, 0.088267, 0.058315, 0.078327, 0.088984, 0.111694, 0.080844, 0.112504, 0.084985]"
Cc1ccccc1S(=O)(=O)C(C)C(=O)N1c2ccccc2CC1C,"[-0.390712, 0.183272, -0.158018, -0.057165, -0.103198, -0.075472, -0.177371, 1.066717, -0.590669, -0.553432, -0.207131, -0.339144, 0.515094, -0.521872, -0.208304, 0.141585, -0.195624, -0.090909, -0.122985, -0.140584, 0.037206, -0.217828, 0.191391, -0.39142, 0.139386, 0.119493, 0.1248, 0.118165, 0.108936, 0.115683, 0.120236, 0.105368, 0.129321, 0.124184, 0.136426, 0.109838, 0.108173, 0.102832, 0.116606, 0.101719, 0.106151, 0.059608, 0.116451, 0.119498, 0.123698]"
Clc1c(NC2=NC3N=CN(C)C3n3c(C)ncc32)c(C)ccc1,"[-0.09081, 0.069111, 0.091577, -0.396325, 0.340891, -0.516256, 0.236404, -0.440928, 0.190173, -0.1749, -0.227895, 0.133376, -0.122092, 0.37693, -0.419939, -0.466352, -0.017915, -0.042557, 0.111543, -0.365814, -0.163868, -0.074556, -0.161073, 0.302994, 0.065575, 0.120906, 0.11486, 0.097277, 0.110876, 0.066231, 0.151753, 0.137602, 0.138048, 0.110505, 0.117856, 0.124558, 0.122665, 0.110374, 0.112865, 0.12633]"
CC(C)c1cnc(NS(C)(=O)=O)c(OC2CC2)c1,"[-0.362685, 0.095568, -0.361041, 0.02735, -0.003412, -0.381911, 0.30009, -0.564538, 1.299334, -0.530941, -0.611231, -0.588874, 0.132237, -0.235413, 0.163467, -0.268683, -0.264887, -0.219143, 0.104293, 0.10703, 0.105866, 0.053175, 0.105125, 0.106101, 0.104922, 0.085873, 0.336989, 0.196697, 0.190499, 0.17756, 0.069135, 0.130497, 0.126575, 0.133961, 0.119424, 0.120991]"
Cc1ncc2c(c1CNC(=O)c1scc3c1CCCC3)CCNC2,"[-0.400254, 0.254607, -0.400077, 0.042385, -0.018882, 0.067797, -0.090628, 0.009861, -0.414663, 0.552766, -0.544099, -0.197662, 0.066688, -0.258715, 0.060252, 0.040456, -0.149947, -0.118435, -0.125093, -0.147413, -0.193938, 0.019549, -0.440483, -0.008516, 0.126723, 0.122494, 0.128315, 0.085412, 0.075421, 0.099974, 0.289112, 0.155793, 0.087081, 0.086293, 0.070129, 0.073045, 0.074007, 0.072489, 0.08005, 0.084806, 0.098989, 0.091972, 0.071831, 0.038255, 0.257376, 0.052694, 0.072183]"
O=C(c1ccccc1)c1cccn1CC(=O)N1CCCCC1,"[-0.494746, 0.366368, -0.004849, -0.118802, -0.095916, -0.096848, -0.09399, -0.118737, -0.042701, -0.175807, -0.217623, -0.033251, 0.059242, -0.156343, 0.48872, -0.556096, -0.181886, -0.016151, -0.142764, -0.123058, -0.142039, -0.016078, 0.113402, 0.10731, 0.10443, 0.106057, 0.104654, 0.127829, 0.133954, 0.132513, 0.124235, 0.109594, 0.075116, 0.064377, 0.077834, 0.086362, 0.069638, 0.067177, 0.074704, 0.081666, 0.065842, 0.086663]"
COc1cc(OC)c(CC(C)(C)C(=O)O)c(OC)c1,"[-0.129671, -0.207854, 0.315292, -0.419728, 0.256247, -0.18387, -0.13113, -0.156036, -0.181899, 0.092396, -0.371665, -0.378092, 0.626512, -0.528597, -0.550816, 0.246095, -0.204455, -0.130835, -0.401123, 0.098342, 0.109451, 0.098365, 0.123564, 0.098584, 0.099969, 0.107718, 0.080857, 0.101385, 0.105113, 0.120734, 0.121288, 0.110586, 0.113619, 0.113726, 0.376135, 0.102621, 0.104969, 0.113272, 0.138933]"
C#CCn1c(C)cc(C)c(S(=O)(=O)c2ccccc2C)c1=O,"[-0.354659, 0.00684, 0.000814, -0.115836, 0.302991, -0.415314, -0.339025, 0.270943, -0.388895, -0.358453, 1.087274, -0.584322, -0.5799, -0.16864, -0.046138, -0.114961, -0.057211, -0.170552, 0.177636, -0.388898, 0.47987, -0.533552, 0.250997, 0.111726, 0.131717, 0.143489, 0.149003, 0.136594, 0.137495, 0.123897, 0.14109, 0.146153, 0.117016, 0.111937, 0.101819, 0.113683, 0.135221, 0.119813, 0.118338]"
COc1ccc(-c2cnc3ccccc3c2)nc1N,"[-0.133435, -0.191138, 0.107697, -0.178449, -0.211556, 0.198429, -0.005879, 0.090403, -0.377924, 0.194671, -0.165496, -0.083238, -0.100162, -0.136429, 0.035412, -0.134112, -0.460005, 0.35486, -0.66142, 0.098322, 0.111704, 0.098262, 0.126034, 0.120448, 0.086958, 0.11857, 0.106953, 0.104514, 0.109714, 0.114948, 0.334147, 0.3272]"
NC(=O)C1=NC=C(c2csc(NC(=O)C3CCCC3)n2)C1,"[-0.690276, 0.554741, -0.573264, 0.141409, -0.331241, -0.02083, 0.034835, 0.179201, -0.280032, 0.072911, 0.331663, -0.426828, 0.548256, -0.49784, -0.095922, -0.142906, -0.121796, -0.111598, -0.135602, -0.451374, -0.256308, 0.359941, 0.334651, 0.114584, 0.167329, 0.329673, 0.088122, 0.081616, 0.0778, 0.069847, 0.064187, 0.067047, 0.067603, 0.072745, 0.074938, 0.150999, 0.151721]"
[O-][N+](=O)c1cc(C=NNC(=O)[C@@]23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c(O)cc1,"[-0.394156, 0.590223, -0.412148, 0.019805, -0.119032, -0.038888, 0.008543, -0.12124, -0.28296, 0.494807, -0.505661, 0.030497, -0.198688, 0.042534, -0.193396, 0.047575, -0.201875, -0.192172, 0.047491, -0.203592, -0.193848, 0.310608, -0.482999, -0.237724, -0.081268, 0.128772, 0.09815, 0.280973, 0.083407, 0.082918, 0.050317, 0.071765, 0.073037, 0.048561, 0.07041, 0.087878, 0.070005, 0.073208, 0.048783, 0.08746, 0.071464, 0.073082, 0.072477, 0.420636, 0.141993, 0.13227]"
Fc1c(F)c(C#N)c(N(CC)CC)c(F)c1C#N,"[-0.09654, 0.175685, 0.159228, -0.097778, -0.084477, 0.299112, -0.399342, 0.056061, -0.179342, 0.022658, -0.352535, 0.026754, -0.362087, 0.197883, -0.105975, -0.126593, 0.306018, -0.390772, 0.056988, 0.075846, 0.114862, 0.106806, 0.112347, 0.069678, 0.077937, 0.120475, 0.107083, 0.11002]"
CN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(N)(=O)=O,"[-0.203, -0.338573, 0.155577, -0.2054, -0.022426, -0.236144, -0.021506, -0.18598, 0.068031, -0.160195, -0.103844, -0.110835, -0.14028, 0.00046, 0.098988, -0.244972, 1.285778, -0.812666, -0.585837, -0.578215, 0.095278, 0.117232, 0.113821, 0.051141, 0.089053, 0.084734, 0.043231, 0.074855, 0.044567, 0.057333, 0.093516, 0.096843, 0.105435, 0.102167, 0.100265, 0.104792, 0.042936, 0.101126, 0.087079, 0.369337, 0.366297]"
Cc1cccc2c1C(=O)C1(Cc3ccccc3C1=O)C2,"[-0.377139, 0.185187, -0.182068, -0.05008, -0.174064, 0.120697, -0.161521, 0.420349, -0.457327, -0.057114, -0.213944, 0.118446, -0.156651, -0.061188, -0.113947, -0.068044, -0.10292, 0.414922, -0.46025, -0.21106, 0.117693, 0.128819, 0.126698, 0.112039, 0.103525, 0.117652, 0.108395, 0.108065, 0.117863, 0.108331, 0.110323, 0.112116, 0.108241, 0.107956]"
O=C(O)CCC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O,"[-0.582422, 0.712837, -0.565191, -0.28563, -0.142614, 0.049009, -0.442914, 0.52511, -0.535597, 0.028201, -0.201483, 0.044375, -0.194156, 0.049247, -0.191664, 0.044786, -0.190852, -0.201338, -0.201722, 0.630856, -0.546872, -0.518165, 0.428437, 0.116755, 0.114603, 0.095417, 0.095701, 0.10404, 0.287355, 0.080626, 0.082146, 0.048865, 0.073394, 0.070321, 0.047317, 0.069349, 0.072097, 0.04725, 0.071497, 0.06972, 0.073497, 0.083808, 0.087331, 0.074836, 0.421838]"
S1c2c(cc(C#N)cc2)N(C2=CCCC2=O)CC1(C)C,"[-0.12928, -0.009071, 0.152877, -0.208317, 0.054295, 0.280856, -0.461985, -0.144011, -0.114592, -0.126867, 0.016402, -0.096228, -0.124802, -0.258899, 0.429425, -0.476787, -0.092255, 0.220342, -0.383326, -0.395036, 0.126577, 0.127471, 0.122806, 0.134225, 0.097003, 0.098257, 0.121048, 0.125169, 0.072971, 0.096296, 0.129783, 0.127628, 0.119596, 0.120055, 0.122941, 0.125433]"
CCc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O,"[-0.325394, -0.116337, 0.063291, -0.111921, -0.162932, 0.154189, -0.108057, -0.15087, -0.00496, 0.055661, -0.038612, -0.433012, -0.000171, -0.021176, -0.228864, 0.488814, -0.53836, 0.105409, 0.105754, 0.102035, 0.085195, 0.078066, 0.117025, 0.127797, 0.070962, 0.070582, 0.082, 0.248507, 0.0711, 0.05252, 0.085236, 0.076524]"
O=c1nc(N2CCOCC2)ccn1C(c1ccccc1)c1ccccc1,"[-0.594073, 0.638096, -0.577538, 0.399798, -0.134788, -0.063267, 0.038055, -0.303374, 0.048359, -0.063047, -0.350614, 0.112446, -0.167282, 0.044622, 0.05095, -0.145192, -0.088833, -0.109998, -0.091453, -0.135724, 0.047109, -0.137999, -0.090557, -0.105784, -0.090835, -0.135758, 0.079101, 0.085474, 0.053792, 0.085329, 0.057232, 0.070847, 0.103054, 0.077255, 0.135239, 0.107041, 0.099932, 0.105482, 0.105008, 0.10243, 0.106743, 0.105489, 0.09821, 0.103275, 0.104712, 0.105514, 0.11552]"
COc1c(C)cc(C)cc1-c1nc2cccc(C)n2c1N,"[-0.126005, -0.22972, 0.123955, 0.069943, -0.359867, -0.21974, 0.151491, -0.368778, -0.191825, -0.027472, 0.059224, -0.501893, 0.291672, -0.209125, -0.06913, -0.248787, 0.258186, -0.399387, -0.101768, 0.206688, -0.663249, 0.089429, 0.105272, 0.089439, 0.119089, 0.114414, 0.117529, 0.112, 0.11454, 0.116837, 0.116462, 0.112784, 0.135979, 0.106899, 0.126071, 0.131008, 0.129965, 0.123306, 0.302345, 0.29222]"
CCCC(C)NC(=O)C(C)S(=O)c1ccncc1N,"[-0.327233, -0.067272, -0.188032, 0.221986, -0.39324, -0.455375, 0.534755, -0.543328, -0.166173, -0.330774, 0.523911, -0.562288, -0.143274, -0.15162, 0.026812, -0.3101, -0.022972, 0.271461, -0.640125, 0.099047, 0.101601, 0.100197, 0.060448, 0.063137, 0.077683, 0.071458, 0.059023, 0.116205, 0.111665, 0.115685, 0.289912, 0.114352, 0.114907, 0.128242, 0.124495, 0.118492, 0.089676, 0.100254, 0.338144, 0.328258]"
O=C1c2c(cccc2)C(=C2C=CC(=O)C=C2)C=C1O,"[-0.424386, 0.366201, -0.066278, 0.035263, -0.117851, -0.071667, -0.086362, -0.0871, 0.081239, 0.037293, -0.077903, -0.226225, 0.465101, -0.506039, -0.21716, -0.081282, -0.298251, 0.222144, -0.445458, 0.110898, 0.114619, 0.111799, 0.120364, 0.106499, 0.135578, 0.131779, 0.111733, 0.147072, 0.408381]"
Cc1cc(C)c(Br)c(C(=O)NC2CCN(C(N)=O)C2)c1,"[-0.373808, 0.172026, -0.216344, 0.133036, -0.372739, 0.008713, -0.098948, -0.06246, 0.529925, -0.575387, -0.447504, 0.165357, -0.200661, -0.007454, -0.296064, 0.700823, -0.732424, -0.605024, -0.076134, -0.18023, 0.121501, 0.119207, 0.117717, 0.115816, 0.124413, 0.120535, 0.119986, 0.280177, 0.06931, 0.090274, 0.095651, 0.076934, 0.062707, 0.35582, 0.35741, 0.097198, 0.084369, 0.126277]"
O=S(=O)(O)c1nc2ccccc2n1-c1ccccc1,"[-0.540985, 1.226126, -0.553078, -0.600111, 0.074517, -0.403005, 0.158005, -0.145425, -0.108308, -0.082685, -0.176121, 0.099489, -0.054441, 0.166977, -0.167073, -0.077819, -0.100898, -0.071338, -0.159407, 0.459764, 0.129415, 0.110566, 0.111963, 0.12147, 0.127365, 0.111267, 0.110018, 0.112158, 0.121593]"
O=C1c2c(cccc2)C2=C(C(n3nnc(CO)c3)C(C)(C)O2)C1=O,"[-0.396057, 0.342426, -0.047726, -0.0053, -0.097601, -0.066182, -0.079453, -0.074631, 0.254558, -0.251746, 0.005993, 0.125057, -0.131484, -0.284493, 0.112004, 0.082441, -0.551552, -0.164259, 0.352771, -0.425386, -0.432395, -0.236586, 0.334114, -0.432056, 0.121698, 0.116088, 0.115793, 0.120766, 0.106558, 0.06416, 0.067987, 0.386423, 0.160413, 0.137135, 0.127707, 0.135705, 0.135186, 0.139081, 0.132845]"
Cc1nn(C)cc1NS(=O)(=O)c1ccc(Cl)cc1,"[-0.365421, 0.166518, -0.403759, 0.229493, -0.252996, -0.175822, 0.049806, -0.546327, 1.161771, -0.579531, -0.580806, -0.114438, -0.053279, -0.14977, 0.177764, -0.121069, -0.152221, -0.048935, 0.123484, 0.126448, 0.121064, 0.133631, 0.120319, 0.11791, 0.14786, 0.334893, 0.127079, 0.138478, 0.138277, 0.129579]"
O=c1c2c(oc(O)c1)c1c(cc2)OC2(C(O)C1O)CCCC2,"[-0.533188, 0.470853, -0.176575, 0.238859, -0.192658, 0.524986, -0.492971, -0.518744, -0.191634, 0.258396, -0.222708, -0.048971, -0.271781, 0.243684, 0.083021, -0.5441, 0.197127, -0.548971, -0.211019, -0.119569, -0.10886, -0.220444, 0.426736, 0.179685, 0.136623, 0.118684, 0.057235, 0.377769, 0.055858, 0.377607, 0.10397, 0.084009, 0.075007, 0.062748, 0.070999, 0.072001, 0.089474, 0.09686]"
CCOC(=O)c1c(C(F)(F)F)[nH]c(=O)[nH]c1=O,"[-0.366161, 0.126131, -0.272446, 0.596782, -0.532713, -0.291734, 0.114589, 0.721185, -0.212362, -0.218564, -0.228402, -0.374058, 0.703772, -0.578619, -0.472222, 0.58566, -0.515145, 0.116884, 0.120677, 0.117828, 0.068815, 0.073964, 0.3588, 0.357336]"
s1c(C(=O)NN=C(c2[nH]c(C)c(C(=O)OCC)c2C)C)ccc1,"[0.120945, -0.136384, 0.519933, -0.524655, -0.266483, -0.24552, 0.218838, -0.006929, -0.308793, 0.288742, -0.400098, -0.304541, 0.591911, -0.552948, -0.287832, 0.117952, -0.363675, 0.081085, -0.361408, -0.396226, -0.133469, -0.111336, -0.184495, 0.280045, 0.324103, 0.133637, 0.130866, 0.132623, 0.060848, 0.060867, 0.113778, 0.113997, 0.112544, 0.118204, 0.113801, 0.127768, 0.131724, 0.140874, 0.139074, 0.130094, 0.125385, 0.155153]"
CSC1=NN2C(=NC(C)=C(C(N)=O)[C@H]2C=Cc2ccccc2)N1,"[-0.340719, -0.017205, 0.256424, -0.350096, -0.029042, 0.454599, -0.594021, 0.294548, -0.390601, -0.308242, 0.635112, -0.69168, -0.590691, 0.131397, -0.137571, -0.125507, 0.104268, -0.138951, -0.095073, -0.109415, -0.098901, -0.150737, -0.376454, 0.143329, 0.14567, 0.161655, 0.130194, 0.119956, 0.123373, 0.332019, 0.342692, 0.073205, 0.109034, 0.107165, 0.109731, 0.102256, 0.102199, 0.102533, 0.107466, 0.356082]"
Brc1occc1C1COc2sccc21,"[-0.05456, 0.129665, -0.151896, 0.03782, -0.249282, -0.035373, -0.002181, 0.051692, -0.236158, 0.12825, 0.04264, -0.226812, -0.134413, -0.105074, 0.120997, 0.15162, 0.087567, 0.080412, 0.083427, 0.148927, 0.132734]"
C=CCN(CC(F)(F)F)C(=O)Nc1cccnc1OC,"[-0.321067, -0.061295, -0.027931, -0.210063, -0.238766, 0.760745, -0.258811, -0.254504, -0.241994, 0.621914, -0.569061, -0.425136, 0.110308, -0.128171, -0.177911, 0.077567, -0.420248, 0.313615, -0.221353, -0.120446, 0.138427, 0.140102, 0.105841, 0.087609, 0.102317, 0.136854, 0.14573, 0.285551, 0.137919, 0.121563, 0.087804, 0.106119, 0.097197, 0.099574]"
C=c1c(C(=O)OC)c(O)c(=Cc2cccs2)n1-c1ccccc1,"[-0.454366, 0.221299, -0.292782, 0.602105, -0.533492, -0.248225, -0.126921, 0.288352, -0.41286, 0.071247, -0.244997, 0.057233, -0.160774, -0.109083, -0.192513, 0.038262, -0.173851, 0.190584, -0.164915, -0.081517, -0.106848, -0.073915, -0.163674, 0.145271, 0.157643, 0.100334, 0.100408, 0.107721, 0.400002, 0.112206, 0.127561, 0.123152, 0.14934, 0.122088, 0.103298, 0.103992, 0.102183, 0.11645]"
C#CCN(CC(C)C(=O)O)c1cccc(C(F)(F)F)c1,"[-0.351693, 0.013582, -0.007996, -0.166921, -0.054987, -0.100944, -0.339951, 0.676059, -0.560657, -0.555323, 0.197079, -0.172892, -0.068714, -0.133361, -0.106314, 0.759939, -0.248946, -0.2544, -0.254673, -0.208973, 0.249574, 0.106287, 0.110549, 0.082225, 0.082037, 0.089768, 0.115581, 0.116327, 0.114534, 0.418583, 0.117146, 0.112769, 0.115305, 0.109402]"
CCOC(=O)c1c(CC#N)nc2ccccc2c1C,"[-0.36358, 0.120752, -0.270723, 0.584134, -0.530268, -0.234985, 0.28713, -0.238958, 0.35252, -0.48819, -0.397961, 0.21525, -0.161128, -0.066058, -0.098047, -0.115505, -0.035463, 0.189275, -0.386314, 0.116041, 0.118814, 0.115849, 0.064888, 0.067993, 0.152897, 0.157697, 0.125914, 0.111977, 0.110499, 0.104597, 0.12122, 0.13235, 0.137381]"
Clc1ccc(CSc2nsc(N)c2C(=O)N)cc1,"[-0.140855, 0.155897, -0.15559, -0.121243, 0.097162, -0.176752, -0.071663, 0.207863, -0.419576, 0.099492, 0.269973, -0.580542, -0.325252, 0.626328, -0.597104, -0.685155, -0.119377, -0.159186, 0.129042, 0.121493, 0.118875, 0.121191, 0.348188, 0.342665, 0.350643, 0.31431, 0.116869, 0.132303]"
Cc1ccn2c(NC(=O)c3nc(-c4ccco4)sc3C)nnc2c1,"[-0.375108, 0.192023, -0.218183, 0.036196, -0.063136, 0.359032, -0.441166, 0.532001, -0.526491, -0.012941, -0.349861, 0.120873, 0.145877, -0.18304, -0.19735, 0.056712, -0.154254, 0.038163, 0.095661, -0.370482, -0.316331, -0.327234, 0.266447, -0.251221, 0.124802, 0.125202, 0.124608, 0.135683, 0.119823, 0.321859, 0.155268, 0.150041, 0.121933, 0.139289, 0.133195, 0.145117, 0.146996]"
S(=O)(=O)(c1ccc(-c2ccccc2)cc1)C[N+]([O-])=O,"[1.069394, -0.54838, -0.555164, -0.129288, -0.069527, -0.134877, 0.098701, 0.050066, -0.13825, -0.092187, -0.100153, -0.091754, -0.139671, -0.133899, -0.049703, -0.3348, 0.642426, -0.367956, -0.379154, 0.12439, 0.123064, 0.108038, 0.108214, 0.106415, 0.108107, 0.110586, 0.125001, 0.120048, 0.185897, 0.184419]"
CC(=NNc1ccc([N+](=O)[O-])cc1)C(=O)N(C)Nc1ccccc1,"[-0.397477, 0.146532, -0.210439, -0.187483, 0.236376, -0.198768, -0.091816, 0.019159, 0.582838, -0.419394, -0.420326, -0.090532, -0.179314, 0.422433, -0.497008, -0.031372, -0.259144, -0.313269, 0.209632, -0.194541, -0.076383, -0.135701, -0.075849, -0.208421, 0.150746, 0.135314, 0.14709, 0.268426, 0.133565, 0.130831, 0.133233, 0.119953, 0.117078, 0.126668, 0.104245, 0.265626, 0.103786, 0.107241, 0.100992, 0.104941, 0.120534]"
COc1ccc2c(c1)[nH]c(=O)n2C(=O)OC1CC2CCC(C1)N2C,"[-0.128186, -0.21468, 0.267969, -0.263805, -0.137855, 0.072563, 0.186194, -0.321706, -0.435476, 0.649119, -0.563734, -0.278648, 0.708472, -0.552883, -0.315335, 0.227579, -0.248767, 0.129521, -0.191158, -0.186397, 0.123803, -0.257082, -0.236736, -0.229227, 0.095959, 0.108289, 0.095369, 0.121979, 0.121293, 0.153172, 0.359969, 0.050897, 0.094563, 0.093071, 0.055401, 0.082509, 0.076634, 0.076274, 0.084736, 0.058405, 0.095581, 0.096577, 0.097687, 0.079218, 0.098872]"
Cn1c(=O)c2sc3c(c2n(CCN2CCCCC2)c1=O)CCCC3,"[-0.203372, -0.175945, 0.498269, -0.537294, -0.264654, 0.057586, 0.020673, -0.040866, 0.141881, -0.15007, -0.050361, -0.065499, -0.216948, -0.02084, -0.143555, -0.115787, -0.150549, -0.026535, 0.565262, -0.570157, -0.14466, -0.121924, -0.117239, -0.153704, 0.112741, 0.125401, 0.117362, 0.082033, 0.092403, 0.074225, 0.063452, 0.048663, 0.04911, 0.077621, 0.073097, 0.063296, 0.064203, 0.069696, 0.075524, 0.073949, 0.054953, 0.077115, 0.091327, 0.075256, 0.077729, 0.07809, 0.076031, 0.09851, 0.094499]"
CCc1cnc(NC(=O)N2CCOCC2C2CC2)s1,"[-0.324814, -0.094891, -0.020785, -0.041042, -0.443743, 0.329959, -0.450506, 0.620444, -0.55759, -0.255457, -0.052232, 0.04447, -0.291699, 0.015239, 0.088279, -0.062156, -0.236528, -0.240674, -0.001598, 0.102948, 0.101925, 0.103531, 0.084838, 0.090772, 0.117929, 0.326551, 0.073656, 0.093695, 0.080838, 0.053647, 0.06035, 0.080261, 0.069093, 0.090826, 0.110053, 0.11249, 0.110445, 0.111475]"
COc1cc(OC)c(C2C(C#N)=C(C)NC(C)=C2C#N)c(C(=O)O)c1,"[-0.133548, -0.201815, 0.304622, -0.372647, 0.259925, -0.188589, -0.122981, -0.117063, 0.012014, -0.15525, 0.287181, -0.478283, 0.290431, -0.410811, -0.348266, 0.283709, -0.411964, -0.136821, 0.28684, -0.468562, -0.068808, 0.652945, -0.515308, -0.530968, -0.26326, 0.113533, 0.1, 0.101009, 0.126547, 0.104179, 0.100592, 0.105417, 0.080998, 0.141015, 0.144394, 0.147649, 0.313857, 0.13794, 0.148059, 0.143929, 0.395708, 0.142451]"
CCC(C)C(NC(=O)C1CC1(Cl)Cl)C(=O)OC,"[-0.32557, -0.112236, 0.035366, -0.364486, -0.014314, -0.431988, 0.579226, -0.560964, -0.206951, -0.290263, 0.257946, -0.115576, -0.144774, 0.567084, -0.506487, -0.248873, -0.128783, 0.100429, 0.100904, 0.102321, 0.067817, 0.073569, 0.060836, 0.108595, 0.114796, 0.112081, 0.082297, 0.30464, 0.143571, 0.15551, 0.15618, 0.104759, 0.115416, 0.107922]"
S1(=O)(=O)N(C(C(=O)OC)C)CCC(=O)c2c1cccc2,"[1.094575, -0.545832, -0.530374, -0.323847, 0.061018, 0.533462, -0.490572, -0.258206, -0.122901, -0.381294, -0.006217, -0.291241, 0.463434, -0.445338, -0.020706, -0.137903, -0.051098, -0.081273, -0.062086, -0.108793, 0.092941, 0.111093, 0.107466, 0.100975, 0.128243, 0.123032, 0.128875, 0.098167, 0.102671, 0.108689, 0.126529, 0.123152, 0.116929, 0.114103, 0.12233]"
CC(C)(C)c1ccnc(S(N)(=O)=O)c1OC1CC1,"[-0.383159, 0.247846, -0.389196, -0.384069, 0.017178, -0.156775, 0.08905, -0.315697, -0.048997, 1.23003, -0.79589, -0.591543, -0.573502, 0.177754, -0.24558, 0.148604, -0.277199, -0.261172, 0.120232, 0.10795, 0.110108, 0.104624, 0.105654, 0.118852, 0.10609, 0.115394, 0.118462, 0.12039, 0.093997, 0.352217, 0.370546, 0.074009, 0.117272, 0.125809, 0.120251, 0.130458]"
CC(=O)C1C(=O)c2ccccc2CC1c1ccccc1,"[-0.473158, 0.546856, -0.486033, -0.254061, 0.446179, -0.463727, -0.104816, -0.075097, -0.112108, -0.06031, -0.160193, 0.116517, -0.207791, -0.010654, 0.06729, -0.152686, -0.088182, -0.107432, -0.088387, -0.139255, 0.148625, 0.141695, 0.154249, 0.124079, 0.108445, 0.111273, 0.10759, 0.115394, 0.103183, 0.103128, 0.068121, 0.105112, 0.101003, 0.104766, 0.103993, 0.106393]"
COc1cccc2c1-c1c(C)cccc1C2CCN,"[-0.137945, -0.174012, 0.224262, -0.260305, -0.068873, -0.187125, 0.058401, -0.097032, -0.031045, 0.129172, -0.371336, -0.183551, -0.098331, -0.163217, 0.039387, -0.052619, -0.163778, 0.075869, -0.695677, 0.095929, 0.096694, 0.107623, 0.116653, 0.10104, 0.111977, 0.117114, 0.11639, 0.099806, 0.103318, 0.097484, 0.108004, 0.087302, 0.073555, 0.079554, 0.05696, 0.029814, 0.279042, 0.279496]"
CNC(=O)C(n1cc(C#N)c(=O)[nH]c1=O)C(C)(C)C,"[-0.162776, -0.35478, 0.504962, -0.533802, -0.075104, -0.132265, 0.10373, -0.202208, 0.30895, -0.451579, 0.561599, -0.528589, -0.479028, 0.644265, -0.554826, 0.246028, -0.396034, -0.391437, -0.399405, 0.109983, 0.101755, 0.111889, 0.308126, 0.098252, 0.138656, 0.367537, 0.109629, 0.114334, 0.123866, 0.110023, 0.117215, 0.122958, 0.125841, 0.112943, 0.119293]"
Cc1cc(-c2cn3cc(C(=O)NCCO)nc3c(=O)n2C)c(C)o1,"[-0.406844, 0.286299, -0.323265, -0.127418, 0.149125, -0.181526, 0.089135, -0.102, 0.025805, 0.50614, -0.545238, -0.393944, -0.019725, 0.101713, -0.586896, -0.39625, 0.127675, 0.411731, -0.513779, -0.072012, -0.220267, 0.243952, -0.402876, -0.213209, 0.132706, 0.142206, 0.132043, 0.156861, 0.148343, 0.150345, 0.306486, 0.082752, 0.088276, 0.040426, 0.058819, 0.352938, 0.133167, 0.114216, 0.115584, 0.144986, 0.129617, 0.133904]"
CN1CCC(c2cccc(OC(=O)CO)c2C2CCC2)CC1,"[-0.22792, -0.192658, -0.019621, -0.181293, 0.008156, 0.044029, -0.16371, -0.081575, -0.208115, 0.208491, -0.273291, 0.581204, -0.510785, -0.032481, -0.515481, -0.068049, 0.019364, -0.167292, -0.132778, -0.164335, -0.185272, -0.024588, 0.071261, 0.096378, 0.095469, 0.045892, 0.068874, 0.085142, 0.074262, 0.044337, 0.106462, 0.107538, 0.13547, 0.114982, 0.088638, 0.375699, 0.060477, 0.073083, 0.07919, 0.073821, 0.058867, 0.073455, 0.079814, 0.078391, 0.074949, 0.064546, 0.061004]"
CC(=O)/C(C)=C/c1ccc(OCC(=O)O)c(Cl)c1Cl,"[-0.463384, 0.508387, -0.499008, 0.012337, -0.357883, -0.136832, 0.039899, -0.102192, -0.22764, 0.212796, -0.203558, -0.086852, 0.677949, -0.532107, -0.567127, -0.018068, -0.068521, 0.054803, -0.081119, 0.144035, 0.150649, 0.140352, 0.120294, 0.118221, 0.124309, 0.117186, 0.122889, 0.127568, 0.11777, 0.116936, 0.43791]"
COc1cc(Cl)c(C(C)=CCCCN)cc1Cl,"[-0.134474, -0.195246, 0.216585, -0.287265, 0.119854, -0.104701, -0.007893, 0.088502, -0.363335, -0.16474, -0.113507, -0.161989, 0.073641, -0.705515, -0.170561, 0.041442, -0.113091, 0.116035, 0.103841, 0.104814, 0.137124, 0.118408, 0.120373, 0.115895, 0.092922, 0.072261, 0.077253, 0.066288, 0.068002, 0.05286, 0.046665, 0.273565, 0.282632, 0.133354]"
O=C(O)C1(c2ccc(Cl)nn2)CCCCCC1,"[-0.559125, 0.64568, -0.532688, -0.046245, 0.166813, -0.101129, -0.127818, 0.251352, -0.102884, -0.221743, -0.164908, -0.168863, -0.11274, -0.117096, -0.126508, -0.118239, -0.153902, 0.429082, 0.137268, 0.146021, 0.078902, 0.093047, 0.070689, 0.074838, 0.065675, 0.063135, 0.064573, 0.063429, 0.077764, 0.061217, 0.075427, 0.088975]"
Cc1cc(-c2ccccc2)nc2c1C(=O)CC(N)C2,"[-0.383847, 0.23116, -0.267094, 0.248248, 0.025325, -0.12186, -0.093946, -0.099079, -0.094812, -0.127865, -0.420837, 0.275695, -0.208915, 0.475299, -0.481514, -0.31352, 0.225767, -0.718928, -0.259845, 0.134888, 0.134359, 0.115626, 0.126846, 0.111078, 0.107382, 0.10577, 0.106234, 0.10608, 0.117477, 0.12359, 0.023403, 0.289967, 0.288081, 0.109353, 0.110432]"
Cc1nn(Cc2occc2C(=O)O)c(C)c1Br,"[-0.378174, 0.212325, -0.380618, 0.09352, -0.118814, 0.222349, -0.131939, 0.037904, -0.205496, -0.20024, 0.670072, -0.565512, -0.533535, 0.150561, -0.387902, -0.15875, -0.078767, 0.125964, 0.126794, 0.135678, 0.132749, 0.1234, 0.126471, 0.154758, 0.422056, 0.133341, 0.136924, 0.13488]"
Cc1nc(Cl)sc1S(=O)(=O)N1CC(C)CC1=O,"[-0.400624, 0.338743, -0.38501, 0.21377, -0.013992, 0.143597, -0.322636, 1.174603, -0.539527, -0.532677, -0.352697, -0.043132, 0.090145, -0.36607, -0.301658, 0.569494, -0.538228, 0.146303, 0.144117, 0.145969, 0.084353, 0.085668, 0.057818, 0.110305, 0.114641, 0.11053, 0.132648, 0.133546]"
CC(C)(C)OC(=O)N1CCn2cccc2C1CN,"[-0.436604, 0.453838, -0.421995, -0.436599, -0.359226, 0.670228, -0.592569, -0.252028, -0.042348, -0.045253, -0.005388, -0.121686, -0.208222, -0.265536, 0.075583, 0.043588, 0.012733, -0.674021, 0.128653, 0.123448, 0.124181, 0.121362, 0.120831, 0.120609, 0.12153, 0.128462, 0.12444, 0.071874, 0.104653, 0.095032, 0.080519, 0.114818, 0.125509, 0.126135, 0.080162, 0.065411, 0.070179, 0.274695, 0.283005]"
CCCN1CCC(CN)(N2CCc3ccccc32)CC1,"[-0.320739, -0.09792, -0.030046, -0.21419, -0.02346, -0.223328, 0.209979, -0.016883, -0.645997, -0.219443, -0.015037, -0.171814, 0.021072, -0.149793, -0.152806, -0.099513, -0.215666, 0.147021, -0.223419, -0.020734, 0.096036, 0.092821, 0.095015, 0.06779, 0.062575, 0.035048, 0.066119, 0.063838, 0.039431, 0.094349, 0.091902, 0.0675, 0.038043, 0.278977, 0.266842, 0.055522, 0.060015, 0.091891, 0.087457, 0.105695, 0.095569, 0.09963, 0.102072, 0.09287, 0.087328, 0.05677, 0.071607]"
O=c1n(N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,"[-0.513032, 0.338086, 0.108982, -0.547437, -0.11204, -0.095447, -0.119978, 0.219882, -0.327121, 0.098973, 0.047222, -0.544595, 0.132276, -0.557538, 0.116937, -0.540957, 0.390863, -0.501774, 0.299478, 0.297353, 0.136826, 0.116201, 0.076264, 0.066385, 0.063266, 0.071285, 0.382549, 0.055617, 0.392841, 0.073909, 0.374722]"
s1c2nc([C@@H](NC(=O)/C=C/c3ncccc3)C)oc(=O)c2c(C)c1,"[0.099118, 0.188129, -0.458782, 0.439735, 0.110867, -0.437894, 0.570494, -0.564711, -0.246258, -0.076174, 0.243479, -0.372641, 0.097533, -0.150047, -0.037675, -0.179138, -0.37883, -0.286321, 0.603792, -0.500188, -0.242713, 0.175512, -0.368326, -0.267833, 0.103251, 0.297132, 0.131233, 0.124994, 0.088704, 0.120356, 0.114628, 0.123214, 0.129084, 0.130888, 0.121735, 0.129251, 0.130181, 0.124773, 0.169447]"
NC(=NS(=O)(=O)c1cc(Cl)sc1Cl)c1ccncc1,"[-0.643412, 0.513417, -0.643127, 1.220659, -0.602614, -0.58758, -0.160019, -0.173519, 0.057737, -0.040009, 0.117318, 0.058505, -0.003005, 0.034558, -0.140447, 0.097552, -0.334682, 0.100992, -0.171888, 0.358006, 0.342922, 0.168135, 0.12268, 0.092909, 0.09028, 0.124632]"
S(=O)(=O)(NC(CSC)CO)c1ccc(C)cc1,"[1.170113, -0.569242, -0.563671, -0.586059, 0.154377, -0.201985, -0.106018, -0.352828, 0.071729, -0.570146, -0.132558, -0.069297, -0.152343, 0.190156, -0.385897, -0.153635, -0.072372, 0.30913, 0.046475, 0.124224, 0.110831, 0.129331, 0.152692, 0.130928, 0.065934, 0.042664, 0.360737, 0.112245, 0.121587, 0.129571, 0.125706, 0.123228, 0.122354, 0.122039]"
O=C1N(C)C(=NC)N(C)/C1=C/c1c2c([nH]c1)cccc2,"[-0.500228, 0.45276, -0.160907, -0.194092, 0.370853, -0.439017, -0.152062, -0.153041, -0.203597, -0.006125, -0.147573, -0.044077, -0.037074, 0.164121, -0.289186, -0.01078, -0.198277, -0.107673, -0.131135, -0.133999, 0.119445, 0.113944, 0.110095, 0.087814, 0.086139, 0.090453, 0.111739, 0.101513, 0.107323, 0.11112, 0.32797, 0.121481, 0.119345, 0.101644, 0.102495, 0.108589]"
CCCN1c2cc(Cl)c(Cl)cc2NC1C1C=CC=NC1=O,"[-0.325375, -0.11038, -0.027289, -0.176551, 0.105819, -0.256061, 0.077027, -0.122284, 0.073181, -0.124597, -0.246805, 0.167906, -0.430117, 0.247714, -0.202078, -0.020222, -0.183316, 0.223679, -0.451004, 0.574024, -0.492739, 0.105194, 0.104875, 0.099467, 0.069884, 0.084486, 0.089065, 0.064026, 0.135961, 0.149203, 0.288746, 0.044719, 0.143135, 0.097615, 0.131521, 0.09157]"
CN1CCN(CCc2ccc3n2CCNC3)CC1,"[-0.232316, -0.188552, -0.053307, -0.054788, -0.222449, -0.030512, -0.202502, 0.113852, -0.275453, -0.286902, 0.093915, -0.058612, -0.039699, -0.005571, -0.42944, -0.021463, -0.047056, -0.040126, 0.072565, 0.100351, 0.095478, 0.079069, 0.055831, 0.079151, 0.05446, 0.04868, 0.067257, 0.093786, 0.085916, 0.124824, 0.126969, 0.074216, 0.085474, 0.045328, 0.07978, 0.250924, 0.04677, 0.077567, 0.051963, 0.068425, 0.052731, 0.063467]"
CCOC(=O)c1csc(C(N)C(=O)OC(C)(C)C)n1,"[-0.367998, 0.122891, -0.27896, 0.56915, -0.562413, 0.05608, -0.207656, 0.11498, 0.158047, 0.016022, -0.701152, 0.576163, -0.530695, -0.324259, 0.449482, -0.437945, -0.437501, -0.422633, -0.372274, 0.121799, 0.117357, 0.117033, 0.071439, 0.071621, 0.187584, 0.133641, 0.309438, 0.307546, 0.125177, 0.134356, 0.122536, 0.127338, 0.132661, 0.124628, 0.124265, 0.125396, 0.126856]"
O=C1N(N(C)C)C2(C#N)C(C#N)(C(N)=NC2(OC)OC)C(C)C1,"[-0.525601, 0.520529, -0.145345, 0.01244, -0.262369, -0.260896, 0.023059, 0.25082, -0.386932, -0.05694, 0.266852, -0.398363, 0.446641, -0.628101, -0.573709, 0.493792, -0.289386, -0.120824, -0.297891, -0.115216, 0.068746, -0.365516, -0.304244, 0.105531, 0.110614, 0.102797, 0.105196, 0.114476, 0.111434, 0.358239, 0.348671, 0.10329, 0.090364, 0.077411, 0.101793, 0.108526, 0.094662, 0.086927, 0.108121, 0.117224, 0.129121, 0.133524, 0.140532]"
O=C(NN)C(Nc1cc2c(cc(OC)cc2)cc1)C,"[-0.552971, 0.489394, -0.273421, -0.522827, 0.081698, -0.427572, 0.231636, -0.27511, 0.064833, 0.071449, -0.309269, 0.248745, -0.217684, -0.126734, -0.202565, -0.128603, -0.1314, -0.193616, -0.378025, 0.295306, 0.278799, 0.2871, 0.065164, 0.27065, 0.124187, 0.118897, 0.106752, 0.093931, 0.093356, 0.128761, 0.110058, 0.107492, 0.113697, 0.117274, 0.122742, 0.117873]"
S1C(N)=C(C#N)C(Cc2ccccc2)C(C#N)=C1N,"[-0.026403, 0.240953, -0.598884, -0.186487, 0.29229, -0.478569, 0.03607, -0.202009, 0.10607, -0.152355, -0.100575, -0.11563, -0.093949, -0.143827, -0.188364, 0.293713, -0.485819, 0.241446, -0.605626, 0.345815, 0.341985, 0.055625, 0.100797, 0.10491, 0.105884, 0.102305, 0.103492, 0.103595, 0.110981, 0.348789, 0.34378]"
COc1ncnc(Sc2c(F)c(F)c(F)c(F)c2C(C)=O)c1N,"[-0.12588, -0.203869, 0.348922, -0.46534, 0.247645, -0.388427, 0.119345, -0.030609, -0.054023, 0.161338, -0.109936, 0.089957, -0.089645, 0.103978, -0.091408, 0.164145, -0.107333, -0.148809, 0.53727, -0.48702, -0.443616, 0.072578, -0.607264, 0.106426, 0.110009, 0.104743, 0.084326, 0.167751, 0.159911, 0.145054, 0.317683, 0.312097]"
CC(C)(C)OC(=O)N1CCC2(C1)Nc1cccnc1-n1cccc12,"[-0.438252, 0.456685, -0.437346, -0.421496, -0.364206, 0.66615, -0.59427, -0.227747, -0.004276, -0.227441, 0.226158, -0.081976, -0.421334, 0.132744, -0.163512, -0.150506, 0.053408, -0.375571, 0.220978, -0.015835, -0.084872, -0.191862, -0.23206, 0.047059, 0.122425, 0.122346, 0.1281, 0.126257, 0.12217, 0.128117, 0.120637, 0.120842, 0.120133, 0.075269, 0.06325, 0.105012, 0.09766, 0.087314, 0.084133, 0.293115, 0.128942, 0.11882, 0.084621, 0.117586, 0.130571, 0.13206]"
COc1c(Cl)c(OC)c2c(c1OC)CNCC2(C)C,"[-0.1325, -0.210449, 0.080302, -0.075781, -0.063951, 0.135809, -0.197588, -0.137023, -0.073254, -0.047681, 0.088502, -0.183232, -0.124847, 0.000218, -0.41822, -0.031359, 0.195416, -0.37875, -0.389858, 0.102195, 0.094588, 0.088541, 0.099546, 0.095576, 0.085912, 0.098712, 0.089561, 0.092892, 0.073985, 0.049084, 0.246958, 0.040668, 0.071338, 0.098354, 0.110574, 0.105813, 0.109635, 0.104462, 0.105855]"
COc1cc2c(cc1O)CCNC2c1cccnc1N,"[-0.118836, -0.201145, 0.145477, -0.251179, -0.027283, 0.072313, -0.300719, 0.202754, -0.479584, -0.190075, 0.019363, -0.437043, 0.107503, -0.096814, -0.071229, -0.209002, 0.104389, -0.456272, 0.407169, -0.667434, 0.090809, 0.093801, 0.093601, 0.130037, 0.127165, 0.394126, 0.088141, 0.079408, 0.065188, 0.063019, 0.247404, 0.0643, 0.103175, 0.11073, 0.07825, 0.325301, 0.293192]"
CC1(C)CNC(=O)C2NC(C3=CC=CC4N=CC=C34)N=C2C1,"[-0.391428, 0.205576, -0.392501, -0.041345, -0.423761, 0.529949, -0.575409, -0.02366, -0.467129, 0.240103, -0.026963, -0.107239, -0.119432, -0.114609, 0.107615, -0.406984, 0.125806, -0.218507, 0.045613, -0.422879, 0.279312, -0.263378, 0.113843, 0.110605, 0.111462, 0.114686, 0.106953, 0.116722, 0.093286, 0.061671, 0.315139, 0.088665, 0.254379, 0.055057, 0.110169, 0.10846, 0.115404, 0.116488, 0.101186, 0.133821, 0.116981, 0.116273]"
CC(C)(C)OC(=O)N1CC(CN2CCOCC2)C1,"[-0.43544, 0.455443, -0.438362, -0.423675, -0.365732, 0.677824, -0.595892, -0.260125, -0.046243, -0.020752, -0.0627, -0.204166, -0.079149, 0.044948, -0.311279, 0.048857, -0.070863, -0.051093, 0.126953, 0.121258, 0.128248, 0.127965, 0.121512, 0.121535, 0.120391, 0.121302, 0.120762, 0.079389, 0.080947, 0.067932, 0.047972, 0.07265, 0.065615, 0.089794, 0.04581, 0.063742, 0.074242, 0.050369, 0.060747, 0.069573, 0.081256, 0.078437]"
CNCC(O)(c1ccc2c(c1)OCCO2)C(C)C,"[-0.1771, -0.379002, -0.085787, 0.257149, -0.561468, 0.026264, -0.150222, -0.196757, 0.135505, 0.136607, -0.220601, -0.242794, 0.018605, 0.017788, -0.248498, 0.034036, -0.35753, -0.351751, 0.092661, 0.06824, 0.092119, 0.232527, 0.053312, 0.071981, 0.376935, 0.102148, 0.127986, 0.131978, 0.090414, 0.074165, 0.074291, 0.093203, 0.042529, 0.103563, 0.10023, 0.104828, 0.102562, 0.108478, 0.101406]"
CCn1cc(C(=O)NC2CC2)c(S(=O)(=O)N2CCCCC2)n1,"[-0.3548, -0.004085, 0.196666, -0.076297, -0.1396, 0.530399, -0.585543, -0.413657, 0.148447, -0.265232, -0.266141, -0.05031, 1.117319, -0.555392, -0.559602, -0.301503, -0.008734, -0.145743, -0.122204, -0.145064, -0.00975, -0.287355, 0.116213, 0.125197, 0.119954, 0.089132, 0.100588, 0.151962, 0.286015, 0.08539, 0.121483, 0.117727, 0.117192, 0.121025, 0.059215, 0.08443, 0.079246, 0.08303, 0.066804, 0.07193, 0.083113, 0.078334, 0.078802, 0.0614]"
Cc1cccnc1C(O)Cc1cc(Br)ccc1F,"[-0.365817, 0.078517, -0.102697, -0.150822, 0.081261, -0.362741, 0.118425, 0.199568, -0.555706, -0.231492, 0.025906, -0.180691, 0.100243, -0.145904, -0.119664, -0.204718, 0.244021, -0.150989, 0.118839, 0.124843, 0.12267, 0.111785, 0.117866, 0.088035, 0.060755, 0.369041, 0.101734, 0.109106, 0.125596, 0.127686, 0.145344]"
C#CCN(C(C)=O)c1ccc(Cl)c2ccccc12,"[-0.370753, 0.014791, 0.010423, -0.229039, 0.586361, -0.474422, -0.569928, 0.116388, -0.141215, -0.146617, 0.106864, -0.120853, 0.018669, -0.128698, -0.085243, -0.08365, -0.131386, 0.012132, 0.248494, 0.118237, 0.10205, 0.152225, 0.144424, 0.153992, 0.125947, 0.132686, 0.106027, 0.112149, 0.110907, 0.109038]"
CN1CCc2c(cc(C(C)(C)O)c(=O)n2CC2CCCO2)C1,"[-0.230239, -0.176523, -0.018102, -0.222142, 0.163466, -0.071157, -0.109361, -0.15999, 0.431133, -0.446265, -0.408676, -0.583289, 0.454415, -0.555744, -0.122781, -0.111513, 0.187652, -0.192696, -0.152241, 0.060615, -0.310756, -0.041003, 0.07654, 0.098421, 0.101137, 0.049936, 0.077524, 0.098173, 0.104294, 0.114699, 0.115647, 0.131233, 0.117273, 0.118511, 0.122965, 0.117943, 0.371184, 0.103869, 0.091099, 0.037568, 0.08426, 0.089556, 0.078618, 0.078932, 0.051039, 0.057331, 0.074321, 0.053125]"
Cc1c(N)ccc2c1N(C)S(=O)(=O)C21CCOCC1,"[-0.34783, -0.049882, 0.252457, -0.661194, -0.257739, -0.102165, -0.097001, 0.097253, -0.246612, -0.196187, 1.102992, -0.569492, -0.569077, 0.016568, -0.211141, 0.071841, -0.301036, 0.067835, -0.213006, 0.113433, 0.125771, 0.111878, 0.328667, 0.313308, 0.119278, 0.093667, 0.121375, 0.118226, 0.101259, 0.100107, 0.103373, 0.079558, 0.047595, 0.08102, 0.048715, 0.10511, 0.101075]"
CCn1cc(Br)cc1C(=O)Nc1nnc2ccccn12,"[-0.348048, 0.009369, 0.040548, -0.109173, 0.031461, -0.102876, -0.249486, -0.03559, 0.517874, -0.519908, -0.446999, 0.355999, -0.316243, -0.316994, 0.256973, -0.176073, -0.065232, -0.157357, 0.027855, -0.055508, 0.114128, 0.110559, 0.119276, 0.086057, 0.092242, 0.139514, 0.15207, 0.327625, 0.144672, 0.120153, 0.13192, 0.12119]"
CCOC(=O)C(N)(Cc1ccccc1)C(F)(F)F,"[-0.36418, 0.11811, -0.262742, 0.552763, -0.511108, 0.010381, -0.670003, -0.21746, 0.097119, -0.142989, -0.091673, -0.105338, -0.093566, -0.147891, 0.698655, -0.247976, -0.23341, -0.241295, 0.118876, 0.118318, 0.118953, 0.076289, 0.070455, 0.306835, 0.307011, 0.109066, 0.11259, 0.105936, 0.104093, 0.101045, 0.102734, 0.100403]"
CC(C)(C)OC(=O)n1c(-c2ccccn2)nc(C#N)c1C#N,"[-0.444617, 0.462737, -0.418543, -0.441678, -0.339177, 0.717416, -0.495414, -0.169259, 0.293591, 0.154447, -0.14749, -0.022138, -0.135478, 0.105136, -0.345324, -0.385537, 0.119077, 0.272905, -0.38199, 0.071476, 0.255139, -0.368942, 0.132225, 0.13639, 0.133364, 0.126989, 0.110655, 0.128908, 0.127619, 0.138851, 0.132686, 0.136711, 0.119662, 0.123952, 0.095653]"
COC(=O)c1cccc(OCc2noc(Cc3ccc(C)o3)n2)c1,"[-0.12309, -0.249537, 0.567702, -0.526308, -0.042327, -0.139137, -0.062433, -0.225497, 0.266728, -0.233311, -0.002823, 0.317975, -0.260251, -0.093596, 0.439009, -0.293597, 0.209345, -0.247184, -0.280803, 0.286331, -0.405263, -0.213318, -0.497874, -0.200497, 0.108711, 0.102832, 0.1028, 0.113168, 0.113324, 0.124625, 0.102828, 0.097814, 0.152354, 0.153709, 0.149431, 0.147683, 0.133367, 0.13867, 0.129799, 0.138639]"
COc1c(Cl)cc(Cl)cc1S(=O)(=O)CCN,"[-0.13081, -0.231468, 0.186485, 0.072169, -0.073052, -0.184831, 0.166246, -0.10843, -0.144861, -0.168036, 1.106337, -0.574889, -0.580373, -0.338895, 0.094775, -0.688117, 0.104455, 0.089141, 0.11129, 0.152625, 0.147365, 0.151767, 0.145002, 0.076739, 0.037171, 0.286677, 0.295516]"
Clc1ccc(C(=O)/C([n+]2cc(C)ccc2)=C/[C-](C#N)C#N)cc1,"[-0.139531, 0.156703, -0.148593, -0.103568, -0.023493, 0.354677, -0.49373, -0.135104, 0.084146, 0.001151, 0.148169, -0.381687, -0.059485, -0.09308, 0.062705, -0.078744, -0.096639, 0.271995, -0.480517, 0.278804, -0.481262, -0.10074, -0.15188, 0.128418, 0.120166, 0.130388, 0.138971, 0.135563, 0.139949, 0.142365, 0.143348, 0.134037, 0.146117, 0.120148, 0.130232]"
CC(C)(O)c1cnn(-c2ccccc2F)c1C(F)(F)F,"[-0.43859, 0.418762, -0.437119, -0.567973, -0.055361, -0.04589, -0.287864, 0.146706, 0.010801, -0.126426, -0.10809, -0.05511, -0.215913, 0.24066, -0.138501, -0.137979, 0.76751, -0.245228, -0.244713, -0.254019, 0.126281, 0.122705, 0.126115, 0.124234, 0.123566, 0.122931, 0.3852, 0.130928, 0.135759, 0.114736, 0.114006, 0.147876]"
S(=O)(=O)(Oc1ncccc1SCC(C)C)C,"[1.317519, -0.556404, -0.560116, -0.388516, 0.406854, -0.406702, 0.114626, -0.17237, -0.059202, -0.085737, -0.102602, -0.17615, 0.127436, -0.362439, -0.369431, -0.530951, 0.092389, 0.12402, 0.120101, 0.101851, 0.108428, 0.03751, 0.109528, 0.104479, 0.108242, 0.109241, 0.102776, 0.110886, 0.194811, 0.194165, 0.185756]"
O=C(O)c1cnn(-c2ccccc2F)c1-c1ccco1,"[-0.53026, 0.667702, -0.545357, -0.231058, -0.014158, -0.282581, 0.130677, 0.014351, -0.129931, -0.101798, -0.056091, -0.216742, 0.242962, -0.137054, 0.076499, 0.141451, -0.205054, -0.195931, 0.040724, -0.150228, 0.413941, 0.138331, 0.130155, 0.11605, 0.116029, 0.148744, 0.154051, 0.146005, 0.118571]"
CNC(CO)C(=O)N1CCN(c2ccccc2OC)C(=O)C1,"[-0.179132, -0.392326, -0.028805, 0.077046, -0.540544, 0.444868, -0.542125, -0.160227, -0.063953, -0.038428, -0.207274, 0.077799, -0.14804, -0.112714, -0.076288, -0.200787, 0.182062, -0.233806, -0.131626, 0.508488, -0.548905, -0.14848, 0.095139, 0.077225, 0.100029, 0.249419, 0.081664, 0.059311, 0.066245, 0.355641, 0.100151, 0.089159, 0.075888, 0.102399, 0.12549, 0.108323, 0.109093, 0.128767, 0.090112, 0.104942, 0.098429, 0.130638, 0.115136]"
P1(=O)(C(C(=O)C(=O)OC)CC)OC(C)(C)CN1C(C)(C)C,"[1.146186, -0.727669, -0.356757, 0.379975, -0.373568, 0.48898, -0.497206, -0.21463, -0.1261, -0.036895, -0.341421, -0.439147, 0.404334, -0.430547, -0.428506, -0.099957, -0.44501, 0.384567, -0.4083, -0.411947, -0.41958, 0.126901, 0.10834, 0.109803, 0.117045, 0.072746, 0.083546, 0.108683, 0.09947, 0.107222, 0.125795, 0.134159, 0.122169, 0.126828, 0.124984, 0.134683, 0.094051, 0.080741, 0.112575, 0.121102, 0.118477, 0.120835, 0.124099, 0.11959, 0.110189, 0.122426, 0.126741]"
Cc1nc2c(N(C)C)cccc2c(N(C)C)c1CC#N,"[-0.410227, 0.268784, -0.363469, 0.121094, 0.118799, -0.0633, -0.217624, -0.226594, -0.226082, -0.077137, -0.177064, -0.030272, 0.1222, -0.122047, -0.228095, -0.220787, -0.084707, -0.181465, 0.32713, -0.470488, 0.127529, 0.138713, 0.126612, 0.085204, 0.093851, 0.098115, 0.10976, 0.090355, 0.102381, 0.106053, 0.104473, 0.096139, 0.114061, 0.080713, 0.101071, 0.079714, 0.105633, 0.107134, 0.14201, 0.131832]"
s1c(C#Cc2ccccc2)ncc1C(=O)N1CCCCC1,"[0.076106, 0.220581, -0.158796, -0.048963, 0.115663, -0.126631, -0.093787, -0.084471, -0.09578, -0.120325, -0.338349, 0.017835, -0.125323, 0.483139, -0.553768, -0.161533, -0.02487, -0.145354, -0.12233, -0.144755, -0.017754, 0.119729, 0.1117, 0.108627, 0.112559, 0.117884, 0.129042, 0.062301, 0.069867, 0.088099, 0.077431, 0.068598, 0.067523, 0.076739, 0.083759, 0.067315, 0.088291]"
Cc1cc(=O)n2nc(CNC(c3ccc(F)cc3)C(C)C)sc2n1,"[-0.405244, 0.375396, -0.407587, 0.516584, -0.534129, -0.005987, -0.252895, 0.169019, -0.041435, -0.410821, 0.079059, 0.034142, -0.091274, -0.233714, 0.298182, -0.168949, -0.230992, -0.109625, 0.081509, -0.365154, -0.361625, 0.029208, 0.268144, -0.472218, 0.132238, 0.138443, 0.138714, 0.155274, 0.112629, 0.110357, 0.250567, 0.036709, 0.105047, 0.142327, 0.140756, 0.108258, 0.050317, 0.110136, 0.103148, 0.101251, 0.109292, 0.104444, 0.090499]"
Cc1snc(S(=O)(=O)Cc2cccc(Cl)c2)c1C#N,"[-0.366477, 0.10858, 0.248225, -0.334478, 0.051443, 1.071716, -0.555175, -0.551513, -0.346952, 0.140575, -0.149969, -0.063132, -0.157827, 0.16795, -0.13978, -0.20435, -0.071964, 0.295095, -0.41524, 0.149037, 0.153624, 0.148907, 0.160569, 0.156775, 0.120409, 0.116458, 0.130981, 0.136516]"
COC(=O)c1sc(C(=O)OC)c(Cl)c1Cl,"[-0.124924, -0.241558, 0.597692, -0.512672, -0.184958, 0.199811, -0.187054, 0.598676, -0.513399, -0.241055, -0.122178, 0.078301, -0.044042, 0.07657, -0.043635, 0.115998, 0.1087, 0.10888, 0.109144, 0.108591, 0.113113]"
COC(Cn1cnc2c(sc3nc4c(cc23)CCC4)c1=O)OC,"[-0.137103, -0.282984, 0.317966, -0.134721, -0.096937, 0.205043, -0.413017, 0.201123, -0.210615, 0.05327, 0.153285, -0.396275, 0.245818, 0.018321, -0.10431, -0.055679, -0.161516, -0.109072, -0.199733, 0.482604, -0.540258, -0.299137, -0.123744, 0.084095, 0.091036, 0.10828, 0.033964, 0.118276, 0.117304, 0.108671, 0.124691, 0.088524, 0.088391, 0.073282, 0.073435, 0.100405, 0.100652, 0.088139, 0.105766, 0.082762]"
O=C1NCC(C(C)C)c2[nH]c(-c3nc(N)ncc3)cc21,"[-0.590723, 0.554844, -0.446678, 0.002678, -0.097843, 0.102052, -0.366076, -0.367669, 0.173598, -0.284848, 0.079436, 0.252742, -0.506882, 0.601115, -0.684602, -0.503828, 0.167286, -0.312768, -0.182963, -0.182906, 0.311686, 0.059578, 0.086271, 0.085891, 0.048571, 0.113046, 0.104079, 0.108597, 0.114002, 0.110073, 0.100903, 0.298477, 0.35113, 0.349936, 0.08786, 0.124524, 0.139409]"
S1CC2=NN(c3c(F)cccc3)C(N)=C(C#N)C2=CC1,"[-0.135275, -0.209772, 0.214914, -0.274814, -0.024227, 0.018787, 0.231241, -0.13853, -0.216074, -0.052498, -0.103697, -0.121782, 0.354473, -0.643452, -0.218742, 0.304108, -0.488643, -0.004571, -0.171799, -0.127053, 0.124039, 0.138748, 0.146867, 0.115775, 0.116944, 0.134105, 0.343998, 0.353484, 0.108605, 0.123897, 0.100945]"
ClCC(=O)N(C1Cc2c(cc(OC)c(OC)c2)CC1)CCC,"[-0.122048, -0.168925, 0.49862, -0.564941, -0.206591, 0.12783, -0.213585, 0.056373, 0.04893, -0.290279, 0.151409, -0.197756, -0.128473, 0.151013, -0.197136, -0.130396, -0.289732, -0.151911, -0.175536, -0.022291, -0.109507, -0.327492, 0.125462, 0.140922, 0.072086, 0.096267, 0.083392, 0.115033, 0.093696, 0.108153, 0.095818, 0.107745, 0.096114, 0.094679, 0.116984, 0.082721, 0.086115, 0.088693, 0.080303, 0.071712, 0.078059, 0.063745, 0.066986, 0.105401, 0.102858, 0.089479]"
O=C(O)c1ccc(C(F)(F)F)nc1Br,"[-0.497003, 0.653535, -0.527284, -0.143473, -0.008766, -0.12291, 0.070599, 0.724735, -0.242026, -0.229939, -0.242278, -0.308877, 0.235933, -0.071041, 0.417844, 0.144775, 0.146178]"
O=C(O)C(c1ccccc1)n1nnc(-c2ccccc2)n1,"[-0.528021, 0.649597, -0.520747, -0.090866, 0.058297, -0.12985, -0.084517, -0.094022, -0.087984, -0.135085, 0.235232, -0.101762, -0.275484, 0.256977, 0.020479, -0.114718, -0.091369, -0.092049, -0.094345, -0.108847, -0.339061, 0.431584, 0.142986, 0.10581, 0.111751, 0.106996, 0.10826, 0.111321, 0.110563, 0.108824, 0.106466, 0.110899, 0.112688]"
Fc1c2c(ncnc2C)n([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c1,"[-0.129187, 0.195555, -0.250831, 0.292762, -0.416508, 0.253122, -0.452663, 0.371588, -0.412147, -0.067876, 0.082078, -0.229117, 0.001203, 0.091381, -0.546226, 0.174172, -0.554983, 0.135273, -0.551784, -0.183305, 0.080472, 0.138867, 0.135098, 0.138879, 0.077136, 0.127621, 0.083018, 0.064103, 0.373259, 0.044256, 0.374754, 0.054436, 0.349558, 0.156035]"
NC(=O)c1cccc(CC(CCCS)C(=O)O)c1,"[-0.688261, 0.607635, -0.590878, -0.037059, -0.133219, -0.082345, -0.146499, 0.118324, -0.190801, -0.110815, -0.143759, -0.128171, -0.091562, -0.267868, 0.669469, -0.562668, -0.552866, -0.168142, 0.335066, 0.350959, 0.112402, 0.107004, 0.11323, 0.09634, 0.100071, 0.089833, 0.070089, 0.08599, 0.077974, 0.078518, 0.097824, 0.111761, 0.134874, 0.417845, 0.119707]"
Cc1csc(SCn2nnc3ccccc3c2=O)n1,"[-0.387431, 0.293116, -0.304242, 0.070638, 0.124925, -0.054502, -0.066874, -0.011851, -0.040508, -0.235687, 0.172741, -0.138841, -0.058734, -0.080201, -0.074832, -0.100207, 0.450274, -0.486786, -0.388224, 0.129055, 0.130308, 0.130111, 0.168527, 0.135314, 0.137122, 0.130115, 0.117526, 0.117443, 0.121705]"
NCc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F,"[-0.674621, 0.060323, -0.158415, 0.269483, -0.142803, -0.239571, -0.057486, 0.407154, -0.495479, -0.285283, 0.673605, -0.600358, -0.524769, 0.0695, 0.00301, 0.064928, -0.251879, -0.240919, 0.0243, 0.18512, -0.119484, 0.291938, 0.281316, 0.078914, 0.078465, 0.152877, 0.416666, 0.125673, 0.087983, 0.130023, 0.132273, 0.130208, 0.12731]"
COc1cc2c(cc1OC)[C@@H]1[C@H](C#N)C(=O)C(C)(C)N1CC2,"[-0.133482, -0.184843, 0.158482, -0.28272, 0.083058, -0.018414, -0.231195, 0.144658, -0.230199, -0.130132, 0.077119, -0.172961, 0.317907, -0.451084, 0.430995, -0.410152, 0.195847, -0.404182, -0.394992, -0.2672, -0.007642, -0.179314, 0.09837, 0.098658, 0.110568, 0.118709, 0.127099, 0.100354, 0.084442, 0.090663, 0.048708, 0.150046, 0.132389, 0.12747, 0.119821, 0.123533, 0.121998, 0.124069, 0.050353, 0.08115, 0.091118, 0.090929]"
O=C(N(N(C(=O)c1ccccc1)C)C)c1ccccc1,"[-0.50339, 0.469529, -0.080069, -0.07721, 0.464567, -0.501409, -0.022953, -0.113656, -0.086609, -0.098528, -0.088338, -0.120193, -0.252773, -0.253585, -0.022538, -0.117943, -0.093989, -0.096678, -0.088304, -0.108433, 0.120033, 0.106852, 0.106964, 0.108235, 0.114124, 0.113003, 0.10998, 0.11823, 0.109681, 0.11947, 0.112219, 0.113718, 0.109789, 0.107383, 0.107072, 0.11575]"
CC1(c2cccs2)CN(CCC(=O)O)C(=O)O1,"[-0.428547, 0.323618, -0.066788, -0.155299, -0.111916, -0.192064, 0.0605, -0.109782, -0.220274, 0.014479, -0.309139, 0.710332, -0.564189, -0.5704, 0.660238, -0.585499, -0.329671, 0.13795, 0.130346, 0.137313, 0.134581, 0.125955, 0.151623, 0.094737, 0.088754, 0.081611, 0.092319, 0.141259, 0.129343, 0.428607]"
[S+](O)(c1ccc(F)cc1)C(C(=O)NC)c1nnsc1,"[0.675065, -0.493842, -0.093827, -0.045217, -0.202239, 0.342223, -0.13704, -0.201796, -0.051511, -0.257069, 0.550497, -0.563081, -0.33468, -0.176597, 0.131385, -0.128, -0.145777, 0.278362, -0.223975, 0.444728, 0.137405, 0.160302, 0.166575, 0.127105, 0.157093, 0.338807, 0.111615, 0.133637, 0.107251, 0.192602]"
Cc1ccccc1OCCC1(N)CCN(C)CC1,"[-0.356601, 0.049857, -0.15167, -0.142411, -0.089299, -0.247355, 0.199664, -0.234206, 0.071198, -0.237033, 0.314688, -0.729227, -0.251733, -0.015257, -0.197499, -0.230294, -0.015043, -0.222814, 0.114643, 0.115343, 0.113647, 0.10506, 0.100252, 0.103607, 0.117475, 0.060254, 0.059702, 0.09356, 0.094738, 0.280453, 0.285287, 0.08835, 0.08125, 0.046413, 0.071784, 0.099456, 0.071317, 0.094668, 0.060343, 0.044487, 0.090282, 0.092663]"
Oc1c(O)cc2c(c1)C(c1cc(O)c(O)cc1)C(C)C(C)C2,"[-0.480445, 0.204875, 0.182987, -0.51386, -0.29986, 0.058547, 0.01317, -0.25602, -0.067087, 0.082688, -0.265692, 0.214964, -0.479636, 0.172675, -0.514808, -0.230781, -0.156097, 0.017379, -0.358741, 0.049366, -0.359091, -0.191782, 0.391359, 0.417194, 0.125843, 0.128103, 0.070118, 0.129696, 0.392872, 0.416906, 0.125409, 0.102933, 0.053348, 0.100776, 0.103656, 0.104278, 0.051335, 0.10068, 0.101323, 0.102972, 0.078035, 0.080411]"
COc1ccc(-c2ccsc2C(=O)O)cc1F,"[-0.131447, -0.202182, 0.14405, -0.21205, -0.134329, 0.062327, 0.053334, -0.158263, -0.17219, 0.115918, -0.235094, 0.686203, -0.536738, -0.547653, -0.260299, 0.191704, -0.14618, 0.105242, 0.115042, 0.104901, 0.135573, 0.118422, 0.143954, 0.16705, 0.440191, 0.152512]"
CNC(=O)OCc1cc2c(c3c1C1NC1C3)C(=O)c1ccccc1C2=O,"[-0.153058, -0.425861, 0.703373, -0.641208, -0.296161, 0.038043, 0.052402, -0.132206, -0.049299, -0.104743, 0.093933, -0.003828, -0.000459, -0.478424, 0.062282, -0.20674, 0.399704, -0.44228, -0.04242, -0.090384, -0.073278, -0.076289, -0.084294, -0.049124, 0.400447, -0.455628, 0.101125, 0.107927, 0.092106, 0.324211, 0.091942, 0.085671, 0.11746, 0.090371, 0.280938, 0.084613, 0.110108, 0.113336, 0.114367, 0.113318, 0.113286, 0.114723]"
C1=C[C@H]2O[C@@H]1C1=C2c2ccccc2C(=C2CCNCC2)c2ccccc21,"[-0.180569, -0.181933, 0.170063, -0.35313, 0.168291, -0.048279, -0.04708, 0.028905, -0.141386, -0.10676, -0.098589, -0.142075, 0.055325, -0.090962, 0.080697, -0.196818, 0.022465, -0.447858, 0.02117, -0.200145, 0.049879, -0.141587, -0.09911, -0.107467, -0.136972, 0.031317, 0.131369, 0.131414, 0.086243, 0.087353, 0.109424, 0.10471, 0.102638, 0.106953, 0.083627, 0.085574, 0.062606, 0.049309, 0.234779, 0.063845, 0.062885, 0.078773, 0.088421, 0.107925, 0.103864, 0.105142, 0.105753]"
O=C1N(Cc2ccccc2)C(=O)C(c2ccccc2)(CC)N1,"[-0.575401, 0.642913, -0.250913, -0.040596, 0.071892, -0.142005, -0.094711, -0.103258, -0.089379, -0.14508, 0.467248, -0.47373, 0.123876, 0.043642, -0.136321, -0.091056, -0.102676, -0.082848, -0.135165, -0.132551, -0.325423, -0.512575, 0.101679, 0.099952, 0.108521, 0.105036, 0.100654, 0.101513, 0.109771, 0.105559, 0.107622, 0.105959, 0.104199, 0.110023, 0.087396, 0.088, 0.107202, 0.099652, 0.110235, 0.331144]"
O=C1OC2C(=C1C)c1c3oc(=O)ccc3ccc1OC2,"[-0.502864, 0.542015, -0.317565, 0.118754, -0.001175, -0.023141, -0.343766, -0.162136, 0.246494, -0.232592, 0.604525, -0.524949, -0.298325, -0.013005, -0.063331, -0.069924, -0.231281, 0.266672, -0.214116, 0.007679, 0.087862, 0.127996, 0.121744, 0.130891, 0.158391, 0.131986, 0.120157, 0.141331, 0.097711, 0.093965]"
N=C(N)c1ccccc1NCc1ccc(C(=O)O)cc1,"[-0.764872, 0.527107, -0.703998, -0.134338, -0.10515, -0.155074, -0.068673, -0.220306, 0.229488, -0.375406, -0.023593, 0.098955, -0.146024, -0.104823, -0.094209, 0.64021, -0.533798, -0.542972, -0.080294, -0.128107, 0.30145, 0.331384, 0.340621, 0.103086, 0.102683, 0.10475, 0.100243, 0.265398, 0.099306, 0.070467, 0.115524, 0.109655, 0.40961, 0.118939, 0.112759]"
N=c1sc(C(=O)c2cccs2)nn1-c1ccncc1,"[-0.647234, 0.337346, -0.016192, 0.047216, 0.406368, -0.434547, -0.127047, -0.076161, -0.111239, -0.141679, 0.119128, -0.220929, 0.029301, 0.2129, -0.223521, 0.105598, -0.363373, 0.105573, -0.223806, 0.343294, 0.136459, 0.131966, 0.159137, 0.134117, 0.092865, 0.093186, 0.131274]"
CC1(C(=O)NCc2ccc(OCC(F)(F)F)cc2)CCCOC1,"[-0.378515, 0.046009, 0.519389, -0.592218, -0.410038, -0.013322, 0.0389, -0.114294, -0.235576, 0.266655, -0.218675, -0.153813, 0.771423, -0.247567, -0.253949, -0.247465, -0.201588, -0.113215, -0.16172, -0.159531, 0.068798, -0.292304, 0.018762, 0.111144, 0.12209, 0.109534, 0.300052, 0.065837, 0.070839, 0.115238, 0.123448, 0.126032, 0.124849, 0.134606, 0.113546, 0.088345, 0.075881, 0.080002, 0.074084, 0.063621, 0.0354, 0.079221, 0.050083]"
Brc1c(O)c(C)c(O)c2c1C(=O)c1c(cccc1)C2=O,"[-0.067981, -0.052012, 0.251184, -0.444888, -0.042326, -0.334892, 0.298442, -0.460304, -0.217885, -0.04992, 0.408567, -0.428298, -0.044086, -0.041842, -0.087554, -0.07469, -0.072571, -0.084731, 0.409964, -0.46584, 0.380866, 0.127015, 0.124767, 0.123931, 0.38326, 0.116761, 0.114456, 0.114587, 0.11602]"
S(=O)(=O)(N1C(=O)n2c3ncccc3cc2C1=O)c1ccccc1,"[1.170263, -0.528905, -0.526457, -0.452612, 0.662786, -0.465453, -0.204625, 0.3144, -0.378718, 0.113879, -0.169416, -0.059713, -0.021451, -0.157027, 0.013072, 0.513861, -0.448878, -0.12835, -0.044467, -0.092194, -0.049083, -0.095427, -0.068717, 0.095331, 0.125745, 0.123684, 0.158158, 0.125186, 0.1193, 0.110003, 0.118456, 0.127369]"
Cc1noc(-c2cc(Br)cs2)c1N,"[-0.372347, 0.171023, -0.277565, -0.062383, 0.041445, -0.009261, -0.19983, 0.102375, -0.100424, -0.250665, 0.108942, 0.093338, -0.614357, 0.136936, 0.133918, 0.141638, 0.150801, 0.173388, 0.320855, 0.312174]"
CCc1cn2c3ccccc3nc2n1CCN(CC)CC,"[-0.313309, -0.121347, 0.100049, -0.18393, -0.056305, 0.07381, -0.177813, -0.127861, -0.121868, -0.176087, 0.157334, -0.552284, 0.360695, -0.122331, -0.044134, -0.058736, -0.207138, 0.016268, -0.351558, 0.013734, -0.350576, 0.105529, 0.105004, 0.109967, 0.094031, 0.083529, 0.144385, 0.117939, 0.100834, 0.100953, 0.121994, 0.092924, 0.082423, 0.070768, 0.073751, 0.062947, 0.039765, 0.10185, 0.106084, 0.110016, 0.065119, 0.040162, 0.107635, 0.094994, 0.110785]"
Cn1cc(C#N)cc1C(=O)OC1CCCCC1C(F)(F)F,"[-0.239032, 0.120525, -0.071778, -0.035119, 0.293909, -0.464546, -0.178716, -0.062162, 0.548662, -0.520713, -0.293825, 0.202648, -0.193509, -0.114232, -0.131072, -0.125893, -0.241952, 0.765631, -0.246959, -0.259534, -0.256001, 0.127059, 0.116269, 0.125425, 0.147145, 0.158834, 0.057448, 0.092987, 0.09221, 0.075611, 0.064504, 0.076494, 0.073959, 0.086647, 0.086764, 0.122311]"
CCCCN(C)c1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O,"[-0.329236, -0.066244, -0.157765, -0.039123, 0.01638, -0.223278, 0.009355, -0.019808, -0.157762, -0.050693, -0.033425, -0.226737, 0.648318, -0.615215, -0.311835, 0.128709, -0.364694, -0.040468, -0.047655, 0.237925, -0.46222, 0.27593, -0.402623, 0.102504, 0.095162, 0.098448, 0.067072, 0.068745, 0.07976, 0.074663, 0.089879, 0.07771, 0.118024, 0.114365, 0.103485, 0.081708, 0.08062, 0.072052, 0.106696, 0.065672, 0.065751, 0.11557, 0.112905, 0.116398, 0.087411, 0.075503, 0.091678, 0.070385]"
COCC(C)NC(=O)NCC(C)(C)c1ccccc1Cl,"[-0.134735, -0.252638, -0.006413, 0.184365, -0.386436, -0.496661, 0.665828, -0.618382, -0.466515, -0.02518, 0.179278, -0.383113, -0.388843, 0.005098, -0.138227, -0.102026, -0.085465, -0.164756, 0.108093, -0.11661, 0.08258, 0.080853, 0.098858, 0.065707, 0.056063, 0.058941, 0.109511, 0.118387, 0.113872, 0.299184, 0.279557, 0.088756, 0.061508, 0.111101, 0.110191, 0.106487, 0.108914, 0.114745, 0.107295, 0.110367, 0.106805, 0.111417, 0.12224]"
Cn1ccnc1C(NS(C)(=O)=O)c1ccccc1F,"[-0.224566, 0.045496, -0.14916, -0.055158, -0.424769, 0.188949, 0.09444, -0.572949, 1.282124, -0.536186, -0.592255, -0.599024, -0.071827, -0.103053, -0.114773, -0.064117, -0.225019, 0.257504, -0.153481, 0.121428, 0.132267, 0.112257, 0.130854, 0.115336, 0.077634, 0.314822, 0.182293, 0.183955, 0.172288, 0.113433, 0.111795, 0.109891, 0.139567]"
Nc1ccc(Cl)c2c1CS(=O)(=O)N2Cc1ccccc1,"[-0.654682, 0.273668, -0.245129, -0.12588, 0.01735, -0.110885, 0.111507, -0.114893, -0.310562, 1.192473, -0.573813, -0.569676, -0.272598, -0.03638, 0.072715, -0.152946, -0.092481, -0.114102, -0.088489, -0.147256, 0.315354, 0.339693, 0.126031, 0.124651, 0.162799, 0.162592, 0.090945, 0.101799, 0.106599, 0.102484, 0.101048, 0.101846, 0.106217]"
N#Cc1ccsc1N1CCC(Sc2cccs2)C1=O,"[-0.469572, 0.289977, -0.082637, -0.123668, -0.193833, 0.101015, 0.110437, -0.139906, -0.004634, -0.162785, -0.101678, -0.084556, -0.036124, -0.139207, -0.112011, -0.169389, 0.079518, 0.496967, -0.484769, 0.139067, 0.163274, 0.091344, 0.091685, 0.099846, 0.104809, 0.121524, 0.133545, 0.126522, 0.155241]"
COc1ccc(NS(=O)(=O)c2cccc3ncsc23)cc1,"[-0.135778, -0.217235, 0.260866, -0.202347, -0.14131, 0.202311, -0.544777, 1.172028, -0.591848, -0.567401, -0.123345, -0.088303, -0.086214, -0.122449, 0.185447, -0.342326, 0.05317, 0.052856, -0.023917, -0.151622, -0.230039, 0.111896, 0.097548, 0.09587, 0.131225, 0.11712, 0.323612, 0.116832, 0.120406, 0.132615, 0.148097, 0.123421, 0.123586]"
O=CC1=CC[C@H]2C(=C)[C@@H](C)C[C@@H](OC)[C@]2(C)[C@H]1C=O,"[-0.445732, 0.316024, -0.054281, -0.039281, -0.153549, -0.065756, 0.103081, -0.396244, 0.04245, -0.356519, -0.227326, 0.126728, -0.243568, -0.135659, 0.089804, -0.385199, -0.139404, 0.355295, -0.447546, 0.055679, 0.107481, 0.098678, 0.101385, 0.072386, 0.133532, 0.132909, 0.059961, 0.106882, 0.103423, 0.107578, 0.097681, 0.087547, 0.038063, 0.086276, 0.084454, 0.105499, 0.115039, 0.109255, 0.115394, 0.091511, 0.046067]"
CC[C@@]1(C2=N[C@H](CCN)CN2)Cc2ccccc2O1,"[-0.315827, -0.163542, 0.227662, 0.309985, -0.474956, 0.151832, -0.198505, 0.08154, -0.7005, -0.034016, -0.428014, -0.229507, 0.003584, -0.129134, -0.144266, -0.08688, -0.221524, 0.221594, -0.286515, 0.106786, 0.107935, 0.100908, 0.086645, 0.08943, 0.046958, 0.085107, 0.078512, 0.02411, 0.057167, 0.276337, 0.277188, 0.070255, 0.066064, 0.281432, 0.107766, 0.11119, 0.111984, 0.09999, 0.101295, 0.12993]"
Cc1cccc2c1C(CN)N(C)CC2c1ccc(O)c(F)c1,"[-0.374588, 0.117151, -0.176534, -0.100916, -0.161556, 0.039875, -0.066062, 0.072172, 0.034994, -0.669315, -0.210822, -0.226415, -0.068591, -0.068966, 0.079986, -0.132318, -0.23016, 0.19562, -0.49314, 0.188147, -0.141731, -0.27066, 0.114241, 0.104394, 0.115581, 0.104774, 0.099913, 0.105874, 0.058351, 0.048152, 0.064692, 0.277591, 0.278933, 0.08466, 0.091503, 0.108592, 0.070435, 0.074954, 0.071631, 0.107441, 0.130735, 0.4127, 0.138682]"
CC1CCCC(N)(c2noc(C3CCCOC3)n2)C1,"[-0.358221, 0.084343, -0.161566, -0.122209, -0.185871, 0.247696, -0.73215, 0.277124, -0.272055, -0.111041, 0.382041, -0.100206, -0.13446, -0.168156, 0.066414, -0.289427, 0.04649, -0.458655, -0.252116, 0.102589, 0.099136, 0.100819, 0.046041, 0.070051, 0.071224, 0.072156, 0.071744, 0.088045, 0.085522, 0.290672, 0.296264, 0.101378, 0.085696, 0.086824, 0.090387, 0.074206, 0.040111, 0.063912, 0.054091, 0.077843, 0.087972, 0.085341]"
Cc1cc(C)c(CN)c(N(C)C2CCCCC2C)n1,"[-0.404369, 0.318137, -0.291784, 0.164624, -0.375577, -0.118465, 0.05149, -0.714781, 0.280668, -0.217821, -0.223227, 0.099418, -0.181404, -0.118858, -0.126785, -0.152359, 0.028804, -0.365136, -0.430445, 0.126685, 0.126452, 0.125157, 0.125152, 0.125383, 0.125545, 0.123594, 0.068332, 0.060628, 0.260705, 0.283623, 0.079727, 0.098733, 0.100823, 0.058157, 0.078616, 0.074388, 0.062834, 0.063147, 0.065453, 0.063835, 0.066933, 0.070841, 0.050117, 0.095713, 0.098941, 0.098354]"
C=C1C[C@@]23C[C@@H]4[C@H]5[C@]6(C)CC(=O)C[C@@]57[C@H]([C@@H]2[C@@H](O)[C@@H]1[C@@H](O)[C@@H]37)N4C6,"[-0.420521, 0.164443, -0.226493, 0.114954, -0.22587, 0.105747, -0.152038, 0.171699, -0.387346, -0.311039, 0.539693, -0.51418, -0.314368, 0.085771, 0.03602, -0.148104, 0.227082, -0.568977, -0.163574, 0.220851, -0.559578, -0.158547, -0.290986, -0.097841, 0.136957, 0.139076, 0.093802, 0.097405, 0.093186, 0.090061, 0.060649, 0.090302, 0.113311, 0.105993, 0.110377, 0.119562, 0.111036, 0.120497, 0.108465, 0.065687, 0.087392, 0.050637, 0.356772, 0.091378, 0.026252, 0.367212, 0.080395, 0.078279, 0.078523]"
CC(c1ccccc1-n1cccn1)n1ccnc1C1CC1,"[-0.381173, 0.133773, -0.006765, -0.126175, -0.086932, -0.090375, -0.162754, 0.095668, 0.13345, -0.078725, -0.23934, -0.004993, -0.304717, -0.071955, -0.139813, -0.052918, -0.451183, 0.268142, -0.087605, -0.209909, -0.219946, 0.128977, 0.119019, 0.116335, 0.067614, 0.108275, 0.109005, 0.112881, 0.123816, 0.137105, 0.144381, 0.122304, 0.13166, 0.113114, 0.089488, 0.11448, 0.115534, 0.111688, 0.118571]"
C=C[C@H](CC(=O)Oc1c(F)cccc1OC)c1ccccc1,"[-0.323462, -0.060602, 0.009874, -0.317411, 0.642226, -0.510539, -0.26806, 0.024759, 0.221278, -0.135956, -0.256512, -0.044799, -0.251142, 0.18992, -0.186521, -0.129991, 0.080763, -0.155817, -0.09113, -0.112994, -0.091145, -0.151744, 0.137566, 0.133686, 0.096006, 0.074165, 0.135797, 0.123562, 0.142682, 0.114296, 0.124034, 0.112322, 0.10256, 0.098775, 0.108905, 0.103444, 0.103299, 0.103684, 0.104219]"
CC(=O)OC1CN2C(O)CCC(OC(C)=O)C2C1OC(C)=O,"[-0.498642, 0.692394, -0.552985, -0.309809, 0.140806, -0.085094, -0.267234, 0.342774, -0.619472, -0.217628, -0.175633, 0.166832, -0.322657, 0.686552, -0.499511, -0.557791, 0.010572, 0.10367, -0.310541, 0.685055, -0.496058, -0.548653, 0.150056, 0.16407, 0.161765, 0.075563, 0.071226, 0.087097, 0.030664, 0.379226, 0.092729, 0.101162, 0.082735, 0.095618, 0.059569, 0.16249, 0.163329, 0.151244, 0.071384, 0.060892, 0.152379, 0.155568, 0.164286]"
N#CCSc1ccc2nnc(-c3ccccn3)n2n1,"[-0.440442, 0.343567, -0.191236, -0.016212, 0.172548, -0.145631, -0.08731, 0.21038, -0.291601, -0.241841, 0.141469, 0.176337, -0.153502, -0.035557, -0.142592, 0.093069, -0.342615, 0.121976, -0.246677, 0.161222, 0.16064, 0.146999, 0.156104, 0.124262, 0.119042, 0.118138, 0.089462]"
COC(=O)CN(Cc1ccccc1)Cn1nnc2ccccc12,"[-0.119401, -0.257329, 0.592103, -0.513672, -0.185958, -0.174801, -0.073967, 0.077123, -0.160493, -0.101981, -0.108306, -0.095459, -0.118856, 0.041353, 0.044976, -0.118048, -0.266136, 0.107145, -0.134209, -0.11182, -0.077347, -0.152037, 0.072973, 0.100388, 0.088688, 0.112626, 0.105181, 0.119799, 0.064909, 0.082452, 0.104616, 0.102781, 0.102607, 0.105737, 0.10486, 0.081672, 0.089726, 0.126695, 0.109723, 0.111385, 0.120302]"
COC(=O)c1ncc(Br)c2c(F)ccc(N)c12,"[-0.126168, -0.228314, 0.55397, -0.506594, 0.093476, -0.3184, 0.028917, 0.043698, -0.098177, -0.044373, 0.218065, -0.155726, -0.183796, -0.21208, 0.273656, -0.650705, -0.068958, 0.110542, 0.117271, 0.107814, 0.110303, 0.147014, 0.132458, 0.322829, 0.33328]"
N=C(N)c1c(Cl)cccc1Sc1nc(=O)cc[nH]1,"[-0.711594, 0.493189, -0.679776, -0.095931, 0.128928, -0.108862, -0.143859, -0.047948, -0.118168, 0.059001, -0.09405, 0.374572, -0.497107, 0.590815, -0.552778, -0.332989, 0.127647, -0.302548, 0.322511, 0.336235, 0.326837, 0.13312, 0.11782, 0.124163, 0.155297, 0.120778, 0.274699]"
CCOC(=O)Cc1ccnc(Cl)c1C(F)(F)F,"[-0.366077, 0.12376, -0.29568, 0.630756, -0.53648, -0.336505, 0.215444, -0.199795, 0.141159, -0.360487, 0.300213, -0.098159, -0.285229, 0.785405, -0.234604, -0.254968, -0.25403, 0.118042, 0.116289, 0.11708, 0.06792, 0.067938, 0.151369, 0.147609, 0.137478, 0.101552]"
Nc1ccccc1OC1CCCCC1n1ccnc1,"[-0.65364, 0.198044, -0.216797, -0.107808, -0.129492, -0.206157, 0.148784, -0.28576, 0.160108, -0.199696, -0.116175, -0.125733, -0.172174, 0.054079, -0.004169, -0.146848, -0.047384, -0.41901, 0.081951, 0.320242, 0.309422, 0.117179, 0.100148, 0.101835, 0.125647, 0.040501, 0.086931, 0.087631, 0.064793, 0.07619, 0.065282, 0.07885, 0.089405, 0.08682, 0.078476, 0.135651, 0.115239, 0.107638]"
O=P(O)(O)OP(=O)(O)SCc1ccccc1,"[-0.835611, 1.636155, -0.724815, -0.706853, -0.619594, 1.317125, -0.795114, -0.663032, -0.256587, -0.131134, 0.102031, -0.14245, -0.094755, -0.100477, -0.09528, -0.149847, 0.47869, 0.472321, 0.478234, 0.129968, 0.128434, 0.114999, 0.111403, 0.113347, 0.112884, 0.119958]"
O=C(Nc1ncccc1O)c1ccc(-c2ccccc2)[nH]c1=O,"[-0.541842, 0.559902, -0.425641, 0.285951, -0.36288, 0.055407, -0.146377, -0.201143, 0.193906, -0.47023, -0.240799, 0.02293, -0.259618, 0.250656, 0.011299, -0.129456, -0.085382, -0.092356, -0.084502, -0.125862, -0.352433, 0.533429, -0.569592, 0.294404, 0.083054, 0.11515, 0.132239, 0.40286, 0.127368, 0.137503, 0.113431, 0.109799, 0.109255, 0.108286, 0.114491, 0.326793]"
CC(=O)N(O)CC1CC1(c1ccccc1)P(=O)(O)O,"[-0.476814, 0.550171, -0.574494, -0.025597, -0.45309, -0.064237, -0.036289, -0.23713, -0.215587, 0.078584, -0.13841, -0.097152, -0.104949, -0.099999, -0.137198, 1.336805, -0.823222, -0.682248, -0.68276, 0.149889, 0.160908, 0.160211, 0.386198, 0.107365, 0.080858, 0.099396, 0.127429, 0.13595, 0.114796, 0.111018, 0.10969, 0.110932, 0.117574, 0.453151, 0.45825]"
CCN1CC2C(c3cnn(C)c3C3CC3)NC(CO)(CC(C)C)C2C1,"[-0.350567, 0.017371, -0.211232, -0.049773, -0.044634, 0.129445, -0.121018, -0.070375, -0.35833, 0.175223, -0.244007, 0.050921, -0.047949, -0.217501, -0.234474, -0.474278, 0.182712, 0.050228, -0.52832, -0.223856, 0.1348, -0.368904, -0.358303, -0.091333, -0.060127, 0.102347, 0.105426, 0.105397, 0.062892, 0.033471, 0.047687, 0.058635, 0.069024, 0.042102, 0.11842, 0.116527, 0.111921, 0.132642, 0.089045, 0.114153, 0.109816, 0.116202, 0.112521, 0.234074, 0.045199, 0.07259, 0.361149, 0.078438, 0.077172, 0.032867, 0.101821, 0.098245, 0.102419, 0.099657, 0.097008, 0.097731, 0.061289, 0.057677, 0.048716]"
O=C1O[C@@H]2O[C@]3(CCCC)OO[C@@]24[C@H]([C@H](C)CC[C@H]4C1)CC3,"[-0.546189, 0.643205, -0.33528, 0.303579, -0.356819, 0.42713, -0.244034, -0.118381, -0.069521, -0.333354, -0.1936, -0.164777, 0.11136, -0.085988, 0.057313, -0.366009, -0.161204, -0.15378, -0.015823, -0.323543, -0.139394, -0.260129, 0.06395, 0.106032, 0.108201, 0.075475, 0.06976, 0.066512, 0.061994, 0.100362, 0.096203, 0.098198, 0.079403, 0.045522, 0.10616, 0.10764, 0.105159, 0.063693, 0.082197, 0.086271, 0.080441, 0.085474, 0.127969, 0.13564, 0.085765, 0.075082, 0.10736, 0.104776]"
CCOC(=O)C1N=C(c2ccccc2)OC1C(F)(F)F,"[-0.365523, 0.124796, -0.272086, 0.582938, -0.52368, -0.006004, -0.463987, 0.402364, -0.014806, -0.092925, -0.098044, -0.072244, -0.09558, -0.102726, -0.265273, -0.036169, 0.724147, -0.243488, -0.240225, -0.234213, 0.1176, 0.118039, 0.118137, 0.071876, 0.066628, 0.111587, 0.114224, 0.112946, 0.108026, 0.111987, 0.119176, 0.122503]"
Cc1cc(Cl)cc(NS(=O)(=O)c2cn(C)cn2)c1O,"[-0.366243, 0.055433, -0.226608, 0.149516, -0.149918, -0.247791, 0.163717, -0.528357, 1.187978, -0.576981, -0.594474, -0.061383, -0.091779, 0.090202, -0.237359, 0.092275, -0.377334, 0.161987, -0.468102, 0.137129, 0.120615, 0.115628, 0.129731, 0.147341, 0.307054, 0.157811, 0.132369, 0.120978, 0.130946, 0.132351, 0.393267]"
NC(Cc1cncs1)C1CCN(Cc2ccccc2)C1,"[-0.711348, 0.181963, -0.211707, 0.030201, -0.048285, -0.317833, 0.001538, 0.027071, -0.037102, -0.17392, -0.027087, -0.211089, -0.075799, 0.085826, -0.158349, -0.096327, -0.109286, -0.097338, -0.13732, -0.066627, 0.280801, 0.27387, 0.013464, 0.104798, 0.101763, 0.118811, 0.137702, 0.062528, 0.08169, 0.075368, 0.059391, 0.070262, 0.050361, 0.079419, 0.104057, 0.100957, 0.099419, 0.102776, 0.101288, 0.071627, 0.062467]"
Cc1c(C2C3C(=O)CCCC3=Nc3ncnn32)cc(C#N)n1C,"[-0.387479, 0.167188, -0.110297, 0.099727, -0.226349, 0.504854, -0.44668, -0.265882, -0.100413, -0.219994, 0.323108, -0.428233, 0.39002, -0.477264, 0.149172, -0.324256, 0.032504, -0.228397, 0.03652, 0.249873, -0.448763, 0.021384, -0.223231, 0.132524, 0.14179, 0.135408, 0.076831, 0.132528, 0.122325, 0.117873, 0.095503, 0.090588, 0.114858, 0.107092, 0.122068, 0.150494, 0.124359, 0.13232, 0.116327]"
COc1ccc(Cl)c2c(=O)c(CN3CCOCC3)c(C)[nH]c12,"[-0.127785, -0.20616, 0.15698, -0.203458, -0.160844, 0.130999, -0.11748, -0.163146, 0.403752, -0.4999, -0.195031, -0.041964, -0.200449, -0.080252, 0.046737, -0.3082, 0.047459, -0.069526, 0.268888, -0.40646, -0.329745, 0.126376, 0.11139, 0.098309, 0.099985, 0.131152, 0.12714, 0.085393, 0.045009, 0.080226, 0.067029, 0.059378, 0.042944, 0.047048, 0.073777, 0.071736, 0.062773, 0.13242, 0.137106, 0.141566, 0.314827]"
C=CCNC1=N[C@@H](CCc2ccccc2)C(C(=O)OC)=C(C)N1CC,"[-0.334022, -0.052778, 0.034718, -0.439128, 0.449649, -0.535291, 0.179784, -0.16282, -0.174616, 0.113795, -0.161273, -0.097241, -0.121111, -0.092386, -0.163192, -0.29939, 0.56479, -0.555812, -0.253931, -0.125648, 0.282396, -0.405879, -0.200213, 0.025271, -0.357595, 0.136579, 0.131245, 0.099675, 0.079448, 0.065519, 0.267236, 0.054566, 0.07975, 0.070418, 0.078531, 0.086181, 0.107289, 0.100632, 0.098812, 0.097617, 0.107206, 0.106925, 0.100395, 0.097874, 0.121732, 0.146944, 0.138311, 0.090689, 0.068786, 0.11313, 0.118391, 0.118042]"
Cc1nc(N)nc2c1N=C(c1ccc(N)cc1)CS2,"[-0.394385, 0.323983, -0.539742, 0.604314, -0.675492, -0.509838, 0.184076, -0.009006, -0.372467, 0.249863, -0.033804, -0.103291, -0.235042, 0.313623, -0.662809, -0.232383, -0.08541, -0.23007, -0.048207, 0.133669, 0.127703, 0.132967, 0.349376, 0.347628, 0.104757, 0.121712, 0.32263, 0.329834, 0.12159, 0.106866, 0.123167, 0.134187]"
O=C1Sc2ccc(S(=O)(=O)O)c3cccc1c23,"[-0.397281, 0.389293, -0.095678, 0.057101, -0.114411, -0.047054, -0.170517, 1.266653, -0.602208, -0.577311, -0.629087, 0.081647, -0.085029, -0.081453, -0.044815, -0.059221, 0.001347, 0.137225, 0.135088, 0.466315, 0.117325, 0.123359, 0.128712]"
COC(=O)c1cc(=O)nc(Nc2ccccc2C)s1,"[-0.131073, -0.236411, 0.581024, -0.499886, -0.035493, -0.235563, 0.594779, -0.532532, -0.53006, 0.379842, -0.371019, 0.131702, -0.16088, -0.09516, -0.082213, -0.152252, 0.092587, -0.370279, 0.006681, 0.110397, 0.110092, 0.117686, 0.155758, 0.322548, 0.122804, 0.111367, 0.106848, 0.113141, 0.126578, 0.121537, 0.127452]"
CCn1ccnc1SC(C)C(=O)NC1(C#N)CCCCC1,"[-0.354711, 0.017515, 0.00823, -0.135132, -0.040783, -0.392817, 0.186651, -0.095903, -0.04194, -0.347897, 0.533248, -0.521238, -0.485635, 0.262636, 0.262877, -0.451757, -0.199976, -0.115054, -0.1313, -0.11858, -0.193012, 0.121067, 0.109125, 0.114977, 0.091804, 0.080529, 0.138051, 0.120497, 0.113993, 0.125575, 0.124335, 0.112509, 0.265255, 0.097253, 0.100067, 0.067082, 0.07747, 0.07249, 0.072146, 0.075339, 0.073051, 0.100141, 0.10182]"
C=C1CC(CNC(=O)c2cn3cc(Br)cnc3n2)C1,"[-0.439594, 0.180907, -0.226491, 0.015041, 0.000858, -0.40004, 0.515629, -0.547233, 0.071648, -0.165231, 0.031925, 0.005171, -0.002852, -0.083456, 0.09201, -0.348043, 0.408032, -0.459103, -0.230492, 0.140331, 0.140304, 0.100931, 0.097207, 0.060267, 0.067804, 0.086513, 0.285461, 0.150523, 0.14512, 0.111049, 0.101511, 0.094294]"
O=C1N=CN=C2c3ccc(-c4ccccc4)nc3SC12,"[-0.461204, 0.594121, -0.482422, 0.334571, -0.428532, 0.310493, -0.088674, -0.006895, -0.1942, 0.259146, 0.016521, -0.125159, -0.093739, -0.088789, -0.091791, -0.111978, -0.373696, 0.197434, -0.010449, -0.226328, 0.094377, 0.123729, 0.129746, 0.110682, 0.108714, 0.107795, 0.11007, 0.11099, 0.175468]"
CC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C(=O)O)cc1,"[-0.431521, 0.420977, -0.46498, 0.050679, -0.110906, 0.090378, -0.115792, -0.202838, 0.1703, 0.158101, -0.242716, -0.2558, 0.222616, -0.247669, 0.452709, -0.496203, -0.232245, 0.219435, -0.184409, -0.071109, -0.085585, 0.643475, -0.56711, -0.549748, -0.063869, -0.167602, 0.157023, 0.151357, 0.146685, 0.119685, 0.108675, 0.144526, 0.144309, 0.079113, 0.078655, 0.128505, 0.120642, 0.427243, 0.121356, 0.133657]"
S=c1n(C2OC(CO)C(O)C(O)C2O)c2c(cc1C#N)CCC2,"[-0.510243, 0.200918, -0.079239, 0.205713, -0.225313, 0.099767, 0.052111, -0.520396, 0.104092, -0.566964, 0.11907, -0.55306, 0.103908, -0.524257, 0.186077, 0.002551, -0.078124, -0.023613, 0.271547, -0.452819, -0.156434, -0.103316, -0.2012, 0.060201, 0.069298, 0.081648, 0.055737, 0.39065, 0.058304, 0.363895, 0.05777, 0.380036, 0.077903, 0.351871, 0.139617, 0.090922, 0.089345, 0.081332, 0.083254, 0.110933, 0.10651]"
CCN(CC)C1(C#N)CCCOc2c(OC)cccc21,"[-0.356887, 0.028225, -0.23407, 0.019207, -0.356126, 0.166679, 0.271961, -0.436185, -0.186421, -0.16689, 0.064368, -0.251032, 0.102795, 0.17045, -0.19194, -0.127481, -0.231278, -0.079825, -0.154467, -0.070853, 0.104107, 0.104297, 0.110931, 0.060961, 0.054916, 0.06135, 0.062837, 0.103394, 0.103807, 0.107054, 0.095658, 0.099548, 0.093679, 0.091995, 0.062762, 0.071147, 0.094583, 0.110276, 0.095808, 0.12093, 0.109829, 0.0999]"
CC(C)Cc1cccc2ncc(Br)n12,"[-0.362254, 0.134964, -0.365319, -0.239847, 0.207112, -0.219906, -0.068894, -0.198306, 0.296938, -0.444846, -0.046614, 0.047357, -0.071607, -0.055822, 0.10457, 0.107099, 0.105729, 0.043089, 0.09835, 0.10833, 0.10511, 0.097031, 0.096679, 0.127742, 0.11574, 0.142148, 0.135428]"
CS(=O)(=O)Nc1nccc(Br)c1OC1CC1,"[-0.533459, 1.298821, -0.605295, -0.587262, -0.539498, 0.331167, -0.391335, 0.114147, -0.223417, 0.061573, -0.069355, 0.061264, -0.247675, 0.155454, -0.276151, -0.263353, 0.191348, 0.184838, 0.203915, 0.320213, 0.094411, 0.13701, 0.072337, 0.122604, 0.130576, 0.1354, 0.121724]"
S=c1n(CC(=O)Nc2ccc(OC)cc2)nc2n1CCC2,"[-0.553247, 0.27185, 0.044987, -0.181862, 0.549329, -0.513395, -0.436106, 0.208688, -0.150734, -0.23263, 0.247599, -0.219062, -0.129572, -0.205516, -0.176974, -0.370161, 0.307461, -0.107968, 0.000847, -0.126093, -0.198054, 0.138849, 0.117274, 0.319492, 0.127653, 0.123462, 0.105574, 0.094961, 0.095528, 0.128887, 0.120875, 0.08888, 0.085423, 0.092877, 0.091552, 0.12092, 0.118404]"
Cc1ccc(N2CC(C#N)S(=O)(=O)c3ccccc32)cc1,"[-0.378839, 0.160151, -0.14873, -0.165059, 0.156035, -0.196794, -0.037436, -0.181238, 0.318435, -0.409468, 1.075761, -0.572942, -0.576681, -0.206914, -0.055737, -0.124011, -0.043111, -0.191311, 0.201133, -0.160719, -0.143231, 0.119808, 0.120883, 0.121288, 0.112968, 0.125946, 0.094095, 0.117466, 0.165099, 0.121249, 0.113823, 0.114854, 0.11759, 0.124222, 0.111415]"
COC(=O)[C@@H](CSC(C)(C)C)NC(=O)[C@@H](N)CC(=O)O,"[-0.124082, -0.233819, 0.562271, -0.527852, 0.049839, -0.185443, -0.189393, 0.280769, -0.393007, -0.385005, -0.395474, -0.430297, 0.512599, -0.543835, 0.12372, -0.691734, -0.344762, 0.7092, -0.572856, -0.559263, 0.109594, 0.108243, 0.104925, 0.107337, 0.107294, 0.111663, 0.117226, 0.116697, 0.115348, 0.118938, 0.11915, 0.117477, 0.114013, 0.115705, 0.113433, 0.287196, 0.081943, 0.288042, 0.295703, 0.135389, 0.130296, 0.422816]"
CC(C)C(Cn1c(=O)oc2ccccc12)NC(=O)c1cccs1,"[-0.358463, 0.069938, -0.360675, 0.107104, -0.068218, -0.179974, 0.636343, -0.530862, -0.270564, 0.175664, -0.181416, -0.104909, -0.105823, -0.170778, 0.073883, -0.431282, 0.542919, -0.545005, -0.132676, -0.131813, -0.115225, -0.184603, 0.124205, 0.097638, 0.113137, 0.111092, 0.040956, 0.092115, 0.110459, 0.115332, 0.076767, 0.100577, 0.099828, 0.14011, 0.10949, 0.110307, 0.124028, 0.291332, 0.125606, 0.12714, 0.156315]"
O=C1CC(N2CCC(C3N=c4ccccc4=N3)CC2)C(=O)N1,"[-0.53986, 0.614773, -0.331314, 0.00232, -0.234602, -0.0282, -0.180529, 0.004262, 0.211772, -0.413322, 0.206868, -0.15796, -0.061275, -0.064927, -0.152629, 0.200072, -0.408968, -0.176632, -0.025164, 0.555399, -0.513737, -0.479753, 0.143137, 0.140435, 0.070561, 0.078372, 0.06584, 0.087666, 0.079021, 0.070146, 0.096137, 0.125589, 0.114419, 0.115707, 0.12412, 0.085427, 0.091285, 0.070856, 0.053615, 0.361072]"
CC1OCCC1NCc1ccnc(SC(C)(C)C)c1,"[-0.406732, 0.202903, -0.3393, 0.077513, -0.23286, 0.098221, -0.443927, -0.022353, 0.147255, -0.229371, 0.098344, -0.340407, 0.229331, -0.205792, 0.304655, -0.392943, -0.388122, -0.393844, -0.231688, 0.116953, 0.114077, 0.116836, 0.045301, 0.051229, 0.043684, 0.094867, 0.087025, 0.057439, 0.247565, 0.088749, 0.053625, 0.118896, 0.085816, 0.107158, 0.108882, 0.110261, 0.121495, 0.115367, 0.119087, 0.115318, 0.112944, 0.117465, 0.11908]"
CCCCc1c(O)oc(-c2ccc(OC)c(OC)c2)nc1=O,"[-0.325582, -0.076326, -0.127954, -0.099603, -0.282019, 0.480382, -0.465159, -0.284267, 0.445846, -0.042586, -0.098736, -0.223215, 0.170656, -0.168872, -0.133683, 0.14473, -0.207449, -0.134076, -0.185647, -0.524482, 0.558574, -0.537542, 0.096068, 0.096416, 0.097521, 0.057847, 0.061341, 0.071401, 0.067158, 0.084858, 0.083598, 0.423038, 0.113385, 0.127059, 0.114351, 0.099933, 0.103334, 0.10058, 0.087167, 0.095514, 0.136441]"
CCC=C(C)[C@H]1O[C@@]23CCCC[C@H]2C(C#N)(C#N)[C@]1(C#N)C(=N)O3,"[-0.323357, -0.064186, -0.137164, 0.042876, -0.356926, 0.136858, -0.308247, 0.424971, -0.237679, -0.112244, -0.122059, -0.148256, -0.139442, 0.065098, 0.257651, -0.35738, 0.256379, -0.35083, -0.084028, 0.272527, -0.370117, 0.468269, -0.66641, -0.332025, 0.103278, 0.100834, 0.101621, 0.079453, 0.071539, 0.096537, 0.123191, 0.102541, 0.124112, 0.080899, 0.112514, 0.118823, 0.080254, 0.082254, 0.079204, 0.086732, 0.079979, 0.10107, 0.11659, 0.344295]"
CCc1cc(=O)n2nc(N(C)C(C)C3(C)CC3)sc2n1,"[-0.31801, -0.14554, 0.323668, -0.398001, 0.513345, -0.534215, -0.005665, -0.287592, 0.234322, -0.158963, -0.21353, 0.131594, -0.387137, 0.14476, -0.379316, -0.263778, -0.268929, -0.006336, 0.280827, -0.474404, 0.107381, 0.105305, 0.103327, 0.095619, 0.100172, 0.153492, 0.11901, 0.101725, 0.119678, 0.05139, 0.117615, 0.119668, 0.123837, 0.117286, 0.106226, 0.108951, 0.118369, 0.113808, 0.11865, 0.111395]"
C#CCn1cnc(-c2ccccc2)c1NC(=O)c1cc(C)ccc1F,"[-0.35573, 0.004005, 0.011022, -0.043877, 0.088629, -0.420781, 0.025496, 0.06923, -0.15433, -0.09129, -0.106494, -0.091873, -0.125315, 0.168366, -0.431314, 0.555599, -0.519171, -0.163463, -0.155086, 0.14653, -0.376316, -0.11831, -0.215492, 0.279414, -0.146771, 0.252001, 0.120883, 0.118966, 0.113932, 0.106138, 0.101551, 0.104162, 0.106053, 0.111818, 0.293083, 0.118349, 0.120013, 0.120681, 0.121722, 0.117082, 0.140886]"
CC(C)(C)CC(=O)Nc1nnc2c(C(=O)O)cccn12,"[-0.385956, 0.290859, -0.396314, -0.392888, -0.338464, 0.60546, -0.533928, -0.465113, 0.366475, -0.314427, -0.295411, 0.239104, -0.127868, 0.671012, -0.549809, -0.539456, -0.060852, -0.154484, 0.044995, -0.057881, 0.109857, 0.111579, 0.108253, 0.110395, 0.116746, 0.102025, 0.108662, 0.112001, 0.111701, 0.11552, 0.127446, 0.329233, 0.434965, 0.132569, 0.1374, 0.126594]"
C=C1N=C2CCCC(=O)[C@H]2[C@H](c2cccnc2)[C@H]1C(=O)OC,"[-0.403534, 0.261349, -0.420246, 0.305605, -0.21976, -0.109264, -0.270547, 0.498346, -0.455147, -0.20209, -0.022403, 0.021961, -0.096277, -0.141819, 0.079921, -0.346007, 0.065411, -0.215914, 0.594632, -0.525138, -0.256718, -0.127532, 0.154079, 0.152, 0.109456, 0.109993, 0.086864, 0.076225, 0.125568, 0.123846, 0.12451, 0.086093, 0.109334, 0.114577, 0.085286, 0.092577, 0.108122, 0.107662, 0.1067, 0.112279]"
O=C1OC(C)C(=O)/C=C\C(=O)OC(C)CCC(=O)/C=C\1,"[-0.499006, 0.618405, -0.301361, 0.125549, -0.393074, 0.438176, -0.433499, -0.105525, -0.23404, 0.626083, -0.523514, -0.317145, 0.25481, -0.392578, -0.184399, -0.254645, 0.485372, -0.456965, -0.176267, -0.177437, 0.057727, 0.123999, 0.13805, 0.13656, 0.151897, 0.149418, 0.054167, 0.128863, 0.110412, 0.132518, 0.092846, 0.100581, 0.089115, 0.139959, 0.133003, 0.161945]"
CCC(NC)c1cc2c(cc1Cl)OCCCO2,"[-0.31951, -0.138175, 0.129503, -0.429082, -0.180328, -0.012787, -0.242488, 0.139964, 0.150415, -0.266297, 0.101867, -0.131828, -0.258488, 0.074938, -0.213738, 0.06957, -0.25904, 0.100647, 0.10216, 0.10039, 0.070629, 0.078232, 0.064843, 0.236965, 0.094319, 0.096493, 0.068686, 0.140843, 0.15067, 0.064559, 0.078186, 0.096688, 0.096943, 0.07848, 0.065772]"
CCCO[C@@H]1C=C(C(=O)O)C[C@@H](N=CN)[C@H]1NC(C)=O,"[-0.32545, -0.105571, 0.056645, -0.290448, 0.135356, -0.142568, -0.041441, 0.66567, -0.581912, -0.552075, -0.215295, 0.12611, -0.524305, 0.315095, -0.639662, 0.047586, -0.441674, 0.64117, -0.478433, -0.650983, 0.097914, 0.099422, 0.099231, 0.077264, 0.072545, 0.051685, 0.055545, 0.062347, 0.127187, 0.431748, 0.111173, 0.101716, 0.055703, 0.073892, 0.330426, 0.330785, 0.073421, 0.300045, 0.157114, 0.151947, 0.141074]"
Clc1cccc2ccnc(OCC3CCCN3)c12,"[-0.112502, 0.144788, -0.17922, -0.058013, -0.158551, 0.127074, -0.241271, 0.098061, -0.444846, 0.405958, -0.23912, 0.007524, 0.135769, -0.178545, -0.148809, 0.015918, -0.473687, -0.13253, 0.130734, 0.114786, 0.116907, 0.121345, 0.092137, 0.072408, 0.077433, 0.052221, 0.074374, 0.076539, 0.072351, 0.068274, 0.065148, 0.046829, 0.250519]"
CC(C)C(C)(CC(=O)N1CCCC1(C)C)C(=O)O,"[-0.368273, 0.08317, -0.363476, 0.047695, -0.378764, -0.309869, 0.524225, -0.543501, -0.232555, -0.014292, -0.13475, -0.200791, 0.330293, -0.417042, -0.418231, 0.644715, -0.559318, -0.538713, 0.108516, 0.107972, 0.101022, 0.066367, 0.108299, 0.099322, 0.109812, 0.109765, 0.10856, 0.120755, 0.126198, 0.095057, 0.065787, 0.06746, 0.076922, 0.08408, 0.093878, 0.084742, 0.119188, 0.110679, 0.11439, 0.115685, 0.112944, 0.120697, 0.421384]"
COc1ccc2c(c1)OC1(CCNCC1)CC2F,"[-0.130408, -0.212857, 0.284165, -0.284332, -0.073911, -0.161841, 0.271379, -0.348711, -0.28999, 0.317133, -0.244075, 0.028616, -0.441809, 0.026488, -0.236707, -0.315881, 0.247267, -0.220411, 0.108593, 0.095527, 0.096305, 0.118731, 0.112793, 0.150944, 0.10022, 0.095078, 0.067959, 0.034979, 0.246003, 0.0363, 0.067203, 0.096779, 0.098564, 0.105883, 0.118531, 0.035496]"
Cn1c(-c2ccccc2)cc(=O)c2c(O)cccc12,"[-0.22507, -0.016853, 0.175311, 0.035023, -0.129965, -0.08801, -0.100188, -0.091514, -0.130485, -0.375829, 0.44113, -0.542257, -0.224342, 0.346531, -0.455462, -0.29602, -0.023743, -0.252483, 0.175686, 0.113762, 0.119119, 0.113882, 0.11503, 0.104966, 0.10695, 0.107798, 0.115794, 0.143242, 0.390767, 0.129338, 0.107499, 0.110392]"
O=C(O)Cc1cc2cccc(Br)n2c1,"[-0.549609, 0.710793, -0.563778, -0.295775, 0.096591, -0.343419, 0.160514, -0.172093, -0.08852, -0.209721, 0.159141, -0.080463, 0.018717, -0.181002, 0.418818, 0.133694, 0.140411, 0.147046, 0.130597, 0.112935, 0.139361, 0.11576]"
COc1ccc2ccccc2c1C1CC2CN(C)C(=O)C23CCCN13,"[-0.14142, -0.172317, 0.222904, -0.226992, -0.11109, 0.047068, -0.140058, -0.111712, -0.091059, -0.145123, 0.041679, -0.119291, 0.117502, -0.224458, -0.037217, -0.061887, -0.168112, -0.208391, 0.449353, -0.526355, 0.072013, -0.185311, -0.136363, -0.026551, -0.267145, 0.101669, 0.109414, 0.099228, 0.122037, 0.110309, 0.106798, 0.102708, 0.105812, 0.103816, 0.037553, 0.089945, 0.091792, 0.070363, 0.086104, 0.073103, 0.100111, 0.111422, 0.094559, 0.0813, 0.081358, 0.074922, 0.069068, 0.06514, 0.061799]"
S(=O)(=O)(N)c1ccc(NC(=O)N2C(C#N)C2)cc1,"[1.230687, -0.603904, -0.602383, -0.812397, -0.139349, -0.055156, -0.183976, 0.271402, -0.410454, 0.671469, -0.536318, -0.334731, 0.040367, 0.297481, -0.437511, -0.111881, -0.192101, -0.059454, 0.358526, 0.358512, 0.12879, 0.138039, 0.318081, 0.130291, 0.136579, 0.134404, 0.136467, 0.128523]"
P1(=O)(O)OCC2(/C(=C/n3c4nc(N)[nH]c(=O)c4nc3)C2)CC1,"[1.325457, -0.808994, -0.684788, -0.440929, 0.064194, 0.073957, -0.04478, -0.040365, -0.021684, 0.269922, -0.576227, 0.618377, -0.680147, -0.465319, 0.532041, -0.55808, -0.110321, -0.364355, 0.105917, -0.295341, -0.122118, -0.424696, 0.445376, 0.073036, 0.071679, 0.12329, 0.357, 0.353471, 0.335938, 0.117678, 0.137087, 0.137828, 0.093942, 0.098689, 0.150937, 0.152329]"
CCCC1=N[C@H](C2CCOCC2)C(=N)N1C(C)C,"[-0.327703, -0.058626, -0.219298, 0.365856, -0.524507, 0.024909, 0.030969, -0.20995, 0.078485, -0.305708, 0.076921, -0.193557, 0.391616, -0.726299, -0.219524, 0.231248, -0.389408, -0.389615, 0.102398, 0.099194, 0.10291, 0.06672, 0.073229, 0.089628, 0.111486, 0.096211, 0.063902, 0.080139, 0.082929, 0.056292, 0.038713, 0.03623, 0.064781, 0.074732, 0.080387, 0.297529, 0.056798, 0.11696, 0.118662, 0.109175, 0.116754, 0.109907, 0.118523]"
Brc1cc2c(nc(C)c3c2C(=O)NC3=O)cc1,"[-0.111125, 0.120355, -0.169209, 0.040653, 0.216494, -0.40138, 0.346358, -0.4147, -0.172119, -0.051307, 0.563812, -0.476524, -0.504628, 0.571559, -0.479283, -0.134539, -0.106726, 0.132935, 0.140294, 0.140174, 0.134936, 0.353192, 0.131242, 0.129537]"
Cc1cc(C)n2nc(CC(=O)Nc3nc(-c4ccccn4)n[nH]3)nc2n1,"[-0.410008, 0.381383, -0.344683, 0.294134, -0.406418, 0.047201, -0.377431, 0.379505, -0.348463, 0.616196, -0.510548, -0.458323, 0.478752, -0.543221, 0.254893, 0.186189, -0.159203, -0.036142, -0.148249, 0.097018, -0.355819, -0.301164, -0.200871, -0.538244, 0.431001, -0.457359, 0.136879, 0.136065, 0.136694, 0.153069, 0.147292, 0.148088, 0.147953, 0.159108, 0.157316, 0.3419, 0.122904, 0.111623, 0.118571, 0.085515, 0.326894]"
CCc1nn(-c2cc(Oc3ccccc3)nc(C)n2)c(N)c1C(N)=O,"[-0.314064, -0.123387, 0.221709, -0.359516, -0.003447, 0.380469, -0.392737, 0.477782, -0.245214, 0.257696, -0.205629, -0.074829, -0.117148, -0.075821, -0.199388, -0.525334, 0.511752, -0.43329, -0.497131, 0.392477, -0.621678, -0.394286, 0.629249, -0.701811, -0.621541, 0.105743, 0.105612, 0.102041, 0.092928, 0.09171, 0.164769, 0.138047, 0.107384, 0.105825, 0.109109, 0.137745, 0.138202, 0.142343, 0.146012, 0.353041, 0.325804, 0.349234, 0.319568]"
O=C(OC1CC2[N+](O)(C)C(C1)CC2)C(c1ccccc1)CO,"[-0.509405, 0.609679, -0.315564, 0.217847, -0.270208, 0.073546, 0.290825, -0.399528, -0.308387, 0.094706, -0.250706, -0.183578, -0.179703, -0.216375, 0.081788, -0.149075, -0.086026, -0.096639, -0.090571, -0.151828, 0.106473, -0.529761, 0.053535, 0.110459, 0.13161, 0.101949, 0.411319, 0.165124, 0.163344, 0.158578, 0.103633, 0.129875, 0.120105, 0.103436, 0.119962, 0.124468, 0.104798, 0.115413, 0.107488, 0.109436, 0.105433, 0.109275, 0.112618, 0.077701, 0.054025, 0.368909]"
CCC(=O)c1ccc2c(c1)C(O)(CN)CCS2,"[-0.309689, -0.209209, 0.466428, -0.473778, -0.061608, -0.106683, -0.142098, 0.037704, -0.025374, -0.115626, 0.28729, -0.560262, -0.033232, -0.65622, -0.212749, -0.122302, -0.103608, 0.102537, 0.105189, 0.101251, 0.100743, 0.111036, 0.107014, 0.117587, 0.113021, 0.350772, 0.087929, 0.057551, 0.282607, 0.292587, 0.099926, 0.102233, 0.092814, 0.116217]"
CCC(=O)NC(NC(=O)Nc1ccccc1)C(F)(F)F,"[-0.306216, -0.21805, 0.595698, -0.556416, -0.476271, 0.12932, -0.508039, 0.696604, -0.572369, -0.462022, 0.249804, -0.193993, -0.078141, -0.12722, -0.08508, -0.214911, 0.686073, -0.239718, -0.239745, -0.238658, 0.11314, 0.101391, 0.111361, 0.103002, 0.112382, 0.309356, 0.12238, 0.31289, 0.311669, 0.130302, 0.104712, 0.102608, 0.105584, 0.118577]"
O=C(C1(C)OC(N)=C(C#N)C(c2ccccc2)C1(C#N)C#N)C,"[-0.412931, 0.458567, 0.196627, -0.423913, -0.261134, 0.462432, -0.652366, -0.28407, 0.307309, -0.483468, -0.025599, 0.052426, -0.130494, -0.088548, -0.093604, -0.083366, -0.134312, 0.001373, 0.256673, -0.364886, 0.268671, -0.364937, -0.464931, 0.143476, 0.153092, 0.137227, 0.350938, 0.361995, 0.110341, 0.099468, 0.108662, 0.107215, 0.109488, 0.110125, 0.167586, 0.145821, 0.159048]"
S(=O)(=O)(c1ccccc1)c1c(SCC)nn2c1nc(C)cc2C,"[1.096968, -0.583676, -0.580882, -0.103085, -0.081703, -0.098794, -0.07233, -0.092681, -0.068288, -0.359251, 0.159323, -0.033288, -0.089194, -0.319434, -0.329624, 0.083881, 0.292043, -0.406659, 0.368, -0.409053, -0.347738, 0.287699, -0.407007, 0.117425, 0.112905, 0.104743, 0.110577, 0.111646, 0.095558, 0.09706, 0.119121, 0.111854, 0.112403, 0.136052, 0.136134, 0.135481, 0.152236, 0.147606, 0.145953, 0.148017]"
O=C1c2cccc3c2C(C(=O)CC3)C(=O)C1Cc1ccccc1,"[-0.438105, 0.432038, -0.091219, -0.088161, -0.094686, -0.122078, 0.062187, 0.036537, -0.255704, 0.502826, -0.475653, -0.258446, -0.150405, 0.475416, -0.424671, -0.206512, -0.1667, 0.103652, -0.148172, -0.096826, -0.114762, -0.099429, -0.160886, 0.11275, 0.113875, 0.114378, 0.142563, 0.125604, 0.11875, 0.099479, 0.096738, 0.138422, 0.097014, 0.096351, 0.109159, 0.102323, 0.101442, 0.10188, 0.109033]"
CCC1N(C)C(=O)OC12CCN(CCc1c[nH]c3ccccc13)CC2,"[-0.323624, -0.131662, 0.051316, -0.213872, -0.205654, 0.658106, -0.601793, -0.355489, 0.268988, -0.244126, -0.016573, -0.228518, -0.030495, -0.163843, -0.037773, -0.070647, -0.307255, 0.163561, -0.203312, -0.107826, -0.141028, -0.127388, -0.044567, -0.006516, -0.237552, 0.104309, 0.093839, 0.108537, 0.082712, 0.08318, 0.05737, 0.118264, 0.114856, 0.098581, 0.1093, 0.09169, 0.07904, 0.060442, 0.037171, 0.067409, 0.087175, 0.081875, 0.115379, 0.324621, 0.117235, 0.099682, 0.100943, 0.106341, 0.063649, 0.043601, 0.100576, 0.109764]"
O=C1N(CC(C)C)C(=O)C2C1(c1ccc(N)cc1)C2,"[-0.486346, 0.494371, -0.238202, -0.041189, 0.100736, -0.364008, -0.362721, 0.529724, -0.505637, -0.196814, -0.020708, 0.026375, -0.11452, -0.234994, 0.306961, -0.67593, -0.234797, -0.128225, -0.225522, 0.083227, 0.089397, 0.051829, 0.106155, 0.104035, 0.108292, 0.106535, 0.107096, 0.097603, 0.14283, 0.110642, 0.121345, 0.325614, 0.323917, 0.117263, 0.105106, 0.144647, 0.125912]"
Cc1cn2nc(Sc3nnc(N4CCCC4)s3)sc2n1,"[-0.380198, 0.247713, -0.235165, 0.149448, -0.245267, 0.086387, 0.025326, 0.027803, -0.170486, -0.299894, 0.230682, -0.063526, -0.012105, -0.136768, -0.135524, -0.021083, -0.019582, 0.050796, 0.184907, -0.476555, 0.123499, 0.133102, 0.124383, 0.157666, 0.08123, 0.07631, 0.081619, 0.090744, 0.082363, 0.089519, 0.07872, 0.073935]"
O=C1c2c3c(ncc2C(=O)C=C1N(c1ccccc1)CC)CCCC3=O,"[-0.379914, 0.376075, 0.009063, -0.142455, 0.270778, -0.369977, 0.117208, -0.09658, 0.43218, -0.486918, -0.372477, 0.12766, -0.111224, 0.158022, -0.172733, -0.086469, -0.11134, -0.061977, -0.152276, 0.031202, -0.354828, -0.211395, -0.102689, -0.25687, 0.466475, -0.442802, 0.103753, 0.143599, 0.122557, 0.105893, 0.105309, 0.103373, 0.115396, 0.081685, 0.080099, 0.111577, 0.113577, 0.122054, 0.10731, 0.110232, 0.088669, 0.082078, 0.109796, 0.117303]"
Cc1cc(F)c2c(c1)C(=O)C(=O)N2CN1CCOCC1C,"[-0.373335, 0.16591, -0.241073, 0.21679, -0.141782, 0.043138, -0.106989, -0.127477, 0.338768, -0.383621, 0.408839, -0.424886, -0.208283, 0.076499, -0.242215, -0.075479, 0.044822, -0.298603, 0.005828, 0.128584, -0.39235, 0.123422, 0.123687, 0.120888, 0.148842, 0.125973, 0.073721, 0.095201, 0.058871, 0.067276, 0.076187, 0.051422, 0.05923, 0.077524, 0.031413, 0.12373, 0.111361, 0.118167]"
O=C1N2C=CC(C(=O)NC)=CC2Nc2c1cccc2,"[-0.525263, 0.489618, -0.186183, 0.065874, -0.263349, 1.6e-05, 0.524167, -0.567265, -0.37534, -0.156367, -0.214272, 0.279068, -0.44863, 0.245289, -0.171382, -0.064836, -0.137744, -0.052796, -0.207232, 0.111021, 0.123623, 0.301542, 0.093764, 0.094898, 0.115454, 0.130693, 0.039205, 0.295246, 0.114472, 0.10982, 0.108858, 0.12803]"
NC1CC1c1c(F)cc(F)cc1OCc1ccccc1,"[-0.708019, 0.154405, -0.290276, -0.084771, -0.169346, 0.295675, -0.146359, -0.412226, 0.356916, -0.15814, -0.397589, 0.268659, -0.214132, 0.022614, 0.056878, -0.137734, -0.08983, -0.105871, -0.091541, -0.147035, 0.289997, 0.293402, 0.067022, 0.120715, 0.122757, 0.089274, 0.171937, 0.144691, 0.076377, 0.090627, 0.109581, 0.105236, 0.104685, 0.104706, 0.106713]"
s1c2c(=O)cc(N3CCOCC3)oc2c(-c2occc2)c1,"[0.153426, -0.227998, 0.471443, -0.53914, -0.475812, 0.393339, -0.172494, -0.068801, 0.037355, -0.292137, 0.036098, -0.063939, -0.185616, 0.214384, -0.074041, 0.197309, -0.143202, 0.019173, -0.194246, -0.244334, -0.212787, 0.163528, 0.079041, 0.097367, 0.081039, 0.056735, 0.056652, 0.083048, 0.079773, 0.098629, 0.114875, 0.144964, 0.153267, 0.163101]"
COc1ccc(-c2cnc3ncnn3c2N2CCCC(C)C2)cc1,"[-0.129685, -0.217592, 0.260229, -0.237176, -0.113644, 0.048018, -0.168377, 0.1057, -0.439355, 0.423063, -0.504691, 0.172131, -0.322487, 0.024181, 0.248595, -0.132981, -0.020926, -0.144281, -0.159641, 0.065383, -0.364145, -0.051144, -0.107978, -0.211368, 0.10935, 0.094506, 0.096188, 0.121302, 0.111074, 0.100306, 0.121541, 0.063912, 0.08341, 0.078318, 0.088075, 0.072888, 0.074808, 0.055555, 0.107286, 0.111094, 0.105103, 0.062898, 0.08205, 0.109854, 0.128653]"
P(=O)(OCC)(OCC)Nc1ccc(N(C)C)cc1,"[1.384689, -0.789056, -0.458276, 0.159371, -0.374526, -0.467765, 0.16345, -0.372995, -0.666106, 0.237288, -0.169278, -0.196449, 0.165545, -0.108936, -0.221148, -0.224755, -0.194185, -0.167058, 0.061801, 0.065041, 0.108943, 0.121743, 0.118357, 0.058982, 0.058669, 0.11676, 0.116603, 0.120014, 0.307741, 0.114339, 0.109808, 0.106576, 0.08425, 0.100685, 0.107628, 0.086089, 0.101963, 0.109747, 0.124451]"
Clc1ccc(C2(Cn3ncnc3)OC(O)c3c2cccc3)cc1,"[-0.153086, 0.152159, -0.155627, -0.09928, 0.003139, 0.218384, -0.150094, 0.160331, -0.335253, 0.149651, -0.451595, 0.104539, -0.356844, 0.399822, -0.608984, -0.04325, -0.021163, -0.124196, -0.091913, -0.102914, -0.111239, -0.117804, -0.150058, 0.133546, 0.121466, 0.121919, 0.121313, 0.13149, 0.135929, 0.043583, 0.352488, 0.118374, 0.112325, 0.114674, 0.120224, 0.123365, 0.134578]"
CCS(=O)(=O)c1sc(NC(C)=O)c(C(=O)OC)c1C,"[-0.301648, -0.252183, 1.107704, -0.601019, -0.585618, -0.312862, 0.117163, 0.210721, -0.401323, 0.644106, -0.485979, -0.51242, -0.267352, 0.589784, -0.548208, -0.219628, -0.133455, 0.198178, -0.382208, 0.114992, 0.12298, 0.116365, 0.136997, 0.131807, 0.320065, 0.159046, 0.159372, 0.160711, 0.106292, 0.113558, 0.106001, 0.125145, 0.12834, 0.134579]"
C#CCCCn1c(Br)nc2c(N)nc(N)nc12,"[-0.421231, 0.041492, -0.097088, -0.147451, -0.009576, -0.108161, 0.260476, -0.052383, -0.431901, -0.078912, 0.454881, -0.629676, -0.612041, 0.61165, -0.685604, -0.587333, 0.290222, 0.250365, 0.107602, 0.106955, 0.095344, 0.082504, 0.080119, 0.094242, 0.344959, 0.345795, 0.35208, 0.342669]"
Cc1cc(NC(=O)c2nnn[nH]2)c(O)c(OC=O)c1,"[-0.366016, 0.174765, -0.246218, 0.131972, -0.357173, 0.496789, -0.543857, 0.178755, -0.255199, -0.083683, -0.085645, -0.142341, 0.125282, -0.46098, 0.14159, -0.262571, 0.486388, -0.448864, -0.254318, 0.121851, 0.118666, 0.119799, 0.121325, 0.327001, 0.346009, 0.401721, 0.075561, 0.139392]"
S1(=O)(=O)[C@H]2[C@@H]([C@@H](C(=O)N(C)C)CC1)CN(c1ncc(F)cn1)C2,"[1.109103, -0.601702, -0.603956, -0.175676, -0.015679, -0.139599, 0.460468, -0.560259, -0.075685, -0.223979, -0.227931, -0.120675, -0.300918, -0.050903, -0.170967, 0.453438, -0.416628, 0.026678, 0.157302, -0.150098, 0.028536, -0.412544, -0.029762, 0.133937, 0.091707, 0.084259, 0.102523, 0.103159, 0.120125, 0.105515, 0.097115, 0.123544, 0.102862, 0.098369, 0.141902, 0.158598, 0.076779, 0.084967, 0.120969, 0.122035, 0.081604, 0.091465]"
O=C(Nn1cnc2ccccc12)c1occc1CSc1ccccc1,"[-0.480008, 0.472234, -0.339118, 0.038463, 0.147622, -0.43838, 0.149992, -0.148251, -0.112261, -0.092574, -0.164817, 0.057632, -0.009456, -0.141098, 0.067995, -0.253011, 0.074387, -0.165808, -0.144552, 0.05211, -0.133291, -0.096313, -0.077628, -0.079772, -0.098412, 0.297018, 0.129697, 0.122637, 0.104468, 0.102109, 0.115822, 0.124171, 0.158617, 0.134448, 0.119336, 0.104957, 0.101051, 0.085493, 0.104081, 0.110412]"
O=[N+]([O-])c1nccn1C[C@H](O)CNCCBr,"[-0.365601, 0.548732, -0.385166, 0.204418, -0.389639, -0.012352, -0.091628, 0.024346, -0.102485, 0.209481, -0.554609, -0.068635, -0.411587, 0.007782, -0.089749, -0.19141, 0.128883, 0.146522, 0.099958, 0.113124, 0.035206, 0.384764, 0.056539, 0.09165, 0.255901, 0.069142, 0.054242, 0.115675, 0.116496]"
O=C1NC(c2ccco2)Nc2scc(-c3ccccc3)c21,"[-0.566675, 0.561532, -0.491591, 0.257701, 0.117172, -0.22603, -0.199507, 0.034577, -0.148417, -0.402278, 0.1799, 0.045736, -0.264288, 0.067003, 0.075188, -0.141819, -0.10247, -0.108433, -0.095127, -0.113766, -0.242175, 0.318272, 0.046655, 0.15832, 0.146786, 0.119962, 0.302038, 0.157875, 0.104915, 0.101893, 0.100576, 0.102651, 0.103827]"
Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1S(=O)(=O)O,"[-0.627451, 0.346132, -0.18351, -0.075031, -0.075203, 0.304894, -0.476003, -0.23544, -0.059325, 1.271278, -0.586467, -0.589695, -0.633104, -0.18126, 0.127022, -0.329477, 1.290835, -0.602754, -0.58178, -0.619708, 0.340023, 0.335087, 0.137489, 0.108062, 0.396721, 0.148874, 0.466268, 0.115382, 0.468141]"
O=c1nc(N)ccn1[C@@H]1O[C@](C#C)(CO)[C@@H](O)C1,"[-0.588153, 0.637194, -0.619385, 0.526333, -0.652432, -0.381738, 0.104375, -0.200701, 0.308986, -0.337284, 0.206266, -0.053857, -0.315496, 0.028525, -0.518752, 0.20646, -0.54961, -0.308401, 0.353608, 0.347583, 0.148982, 0.116875, 0.059135, 0.24893, 0.067951, 0.086383, 0.369429, 0.073714, 0.375374, 0.131336, 0.12837]"
CCC(C)(CO)NC(=O)Nc1ccc(-c2nccn2C(F)F)cc1,"[-0.321401, -0.148853, 0.290435, -0.42541, 0.027424, -0.523291, -0.53695, 0.685794, -0.566851, -0.473276, 0.265112, -0.208856, -0.106303, -0.025898, 0.270952, -0.428295, -0.028065, -0.09503, -0.182272, 0.54023, -0.227387, -0.218888, -0.096596, -0.190399, 0.098753, 0.109962, 0.101485, 0.072957, 0.076519, 0.121842, 0.113879, 0.122446, 0.062333, 0.069465, 0.368416, 0.304114, 0.309667, 0.123743, 0.112067, 0.122405, 0.134778, 0.046813, 0.120517, 0.131913]"
S=C1N(Cc2occc2)C(O)(C)CC(C)(C)N1,"[-0.641989, 0.401021, -0.212291, -0.085154, 0.193854, -0.183755, 0.013838, -0.196124, -0.231474, 0.485263, -0.572427, -0.466461, -0.310178, 0.369289, -0.414131, -0.421747, -0.41217, 0.112022, 0.104841, 0.119854, 0.14462, 0.149305, 0.378586, 0.123411, 0.140193, 0.138823, 0.123076, 0.118684, 0.122833, 0.124656, 0.119452, 0.122525, 0.121754, 0.117413, 0.302588]"
CC(C)(CO)C1N2CC3(C)CN1CC(c1ccccc1)(C2)C3O,"[-0.378874, 0.151078, -0.369712, 0.066609, -0.543217, 0.135652, -0.243477, -0.084744, 0.069609, -0.380137, -0.086952, -0.250457, -0.081736, 0.005004, 0.068114, -0.154095, -0.104291, -0.113143, -0.105149, -0.126411, -0.075346, 0.161209, -0.539326, 0.103636, 0.102807, 0.111213, 0.105325, 0.112828, 0.115591, 0.040028, 0.039741, 0.374118, 0.043055, 0.075518, 0.073714, 0.103099, 0.119444, 0.113148, 0.074786, 0.074993, 0.071931, 0.072405, 0.102575, 0.10059, 0.100184, 0.100995, 0.106215, 0.077708, 0.072963, 0.027506, 0.363671]"
CCCCC1(C)Nc2cc(F)ccc2N(C2CCNCC2)C1=O,"[-0.330149, -0.07867, -0.108437, -0.206993, 0.197649, -0.394292, -0.429448, 0.189451, -0.339121, 0.304535, -0.169669, -0.27078, -0.134563, 0.067496, -0.188267, 0.13889, -0.221884, 0.019781, -0.448515, 0.01645, -0.22138, 0.443903, -0.529703, 0.097339, 0.097347, 0.097753, 0.067003, 0.06496, 0.06073, 0.071981, 0.078089, 0.092335, 0.1194, 0.122802, 0.125745, 0.278435, 0.154574, 0.140688, 0.109247, 0.067212, 0.092135, 0.079704, 0.066488, 0.062408, 0.240121, 0.065295, 0.065835, 0.083466, 0.092623]"
CCC(C(N)=O)N1C(=O)C(C)(C)Sc2ccc(N)cc21,"[-0.340162, -0.105993, 0.007131, 0.594855, -0.702247, -0.557063, -0.209099, 0.467944, -0.484141, 0.117038, -0.370373, -0.378583, -0.129273, -0.060333, -0.094098, -0.250784, 0.322077, -0.672693, -0.32535, 0.166396, 0.105261, 0.117772, 0.084674, 0.067165, 0.091263, 0.08266, 0.344467, 0.350318, 0.124309, 0.126571, 0.122382, 0.126394, 0.123605, 0.117199, 0.113253, 0.122312, 0.331409, 0.322315, 0.13142]"
CN1CCN(Cn2nc(-c3ccncc3)n(N)c2=S)CC1,"[-0.230198, -0.176779, -0.056452, -0.056197, -0.188055, 0.048876, 0.063219, -0.340228, 0.212296, 0.070492, -0.169829, 0.1029, -0.342767, 0.096365, -0.165213, 0.076733, -0.506395, 0.218099, -0.563642, -0.056294, -0.057318, 0.100443, 0.097744, 0.073548, 0.063573, 0.07853, 0.057074, 0.0703, 0.085436, 0.084961, 0.124172, 0.08878, 0.09359, 0.129403, 0.295206, 0.296225, 0.078612, 0.072425, 0.074332, 0.056032]"
[S+]1(=O)(O)N(Cc2ccc(OC)cc2)CCC(=O)c2c1cccc2,"[1.106101, -0.452422, -0.529124, -0.253212, -0.047768, 0.044036, -0.110557, -0.204241, 0.273607, -0.206855, -0.133122, -0.235647, -0.108359, -0.065201, -0.255069, 0.459161, -0.396587, -0.036443, -0.122305, -0.072814, -0.044536, -0.03122, -0.071279, 0.488714, 0.089996, 0.100837, 0.112975, 0.134833, 0.116198, 0.100406, 0.09842, 0.127115, 0.112819, 0.077275, 0.101257, 0.142656, 0.14759, 0.137714, 0.134889, 0.132383, 0.137777]"
C=C(C(=O)O)[C@H](CCC(C)=O)CC1=C(C)C(=O)CC1=O,"[-0.322658, -0.033901, 0.63807, -0.521996, -0.536265, 0.018193, -0.14435, -0.27726, 0.569726, -0.479644, -0.496152, -0.182657, -0.03361, 0.04023, -0.356085, 0.445263, -0.450606, -0.408106, 0.449488, -0.447367, 0.150131, 0.153328, 0.413062, 0.067864, 0.08634, 0.080092, 0.105182, 0.107157, 0.138654, 0.155953, 0.142506, 0.103613, 0.092243, 0.128584, 0.13584, 0.143476, 0.163995, 0.161667]"
C#CCN(Cc1ccccc1Cl)C(=O)C(C)NC(N)=O,"[-0.369592, 0.008604, 0.013664, -0.179811, -0.06224, 0.014227, -0.127123, -0.104759, -0.07545, -0.154627, 0.105664, -0.086674, 0.442253, -0.544066, 0.111884, -0.385293, -0.484445, 0.739409, -0.764006, -0.654429, 0.246533, 0.112505, 0.105671, 0.103047, 0.089833, 0.111528, 0.108836, 0.112274, 0.125186, 0.076124, 0.121213, 0.110031, 0.124289, 0.314253, 0.343338, 0.352148]"
CN(Cc1cccc(F)c1)[C@H]1[C@@H]2[C@@H]3C[C@H]4[C@H]5[C@@H]3C[C@@H]2[C@H]5[C@@H]14,"[-0.226476, -0.166435, -0.076525, 0.121907, -0.169741, -0.059467, -0.251859, 0.308461, -0.173779, -0.29599, 0.064723, -0.076518, -0.020339, -0.199177, -0.018975, -0.065829, -0.030993, -0.201436, -0.030143, -0.058365, -0.090807, 0.095719, 0.097888, 0.075457, 0.081773, 0.059348, 0.104678, 0.105475, 0.137458, 0.139832, 0.026991, 0.064007, 0.056965, 0.078536, 0.072097, 0.054385, 0.061166, 0.057525, 0.079381, 0.078966, 0.059553, 0.062536, 0.068026]"
O=C(O)c1ccc(N2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)cc1,"[-0.565735, 0.644991, -0.552264, -0.07289, -0.066333, -0.161272, 0.22281, -0.246006, 0.469889, -0.438553, -0.043593, -0.107637, -0.074237, 0.071904, -0.099391, -0.216898, 0.308105, -0.163557, -0.222926, -0.099289, 0.509756, -0.469877, -0.163355, -0.070043, 0.432768, 0.119329, 0.138, 0.133362, 0.113225, 0.144255, 0.146608, 0.122402, 0.137545, 0.118909]"
Clc1c(Nc2sc(C(=O)CC(=O)C(=O)N)c(C)n2)cccc1,"[-0.105829, 0.056774, 0.177087, -0.344135, 0.344357, 0.007916, -0.256496, 0.489227, -0.487758, -0.365955, 0.402758, -0.408288, 0.522102, -0.551747, -0.687099, 0.323159, -0.399461, -0.452639, -0.159956, -0.08633, -0.088086, -0.149167, 0.308531, 0.14882, 0.143813, 0.362875, 0.348314, 0.138967, 0.14005, 0.143888, 0.128928, 0.111502, 0.113815, 0.130067]"
NC(=O)c1nc2cc(F)c(N3CCCC3)cc2nc1N,"[-0.680217, 0.574374, -0.587452, -0.051587, -0.303145, 0.14495, -0.285677, 0.206309, -0.146476, 0.109045, -0.089669, -0.024168, -0.136646, -0.138538, -0.015314, -0.322514, 0.210855, -0.475581, 0.417236, -0.645852, 0.353318, 0.328745, 0.15273, 0.073414, 0.065646, 0.077697, 0.084098, 0.084989, 0.078961, 0.066821, 0.074616, 0.122646, 0.338449, 0.337935]"
O=c1n2c3c(nccc3)n(C)c2c(C#N)c(N)c1C,"[-0.537967, 0.463722, -0.148661, 0.077143, 0.229162, -0.382082, 0.089562, -0.16144, -0.100942, -0.0443, -0.203769, 0.253339, -0.249241, 0.292158, -0.480201, 0.288272, -0.622496, -0.205138, -0.324577, 0.09269, 0.123657, 0.138653, 0.129355, 0.124763, 0.125281, 0.345485, 0.343618, 0.108489, 0.126326, 0.109138]"
O=C(NC1CC(F)(F)C1)C12COCC1CN(Cc1ccccc1)C2,"[-0.554965, 0.517925, -0.445259, 0.215392, -0.372832, 0.600598, -0.256606, -0.255326, -0.374353, -0.028585, 0.022772, -0.296588, 0.037904, -0.047534, -0.052717, -0.19672, -0.070983, 0.084602, -0.139347, -0.095904, -0.110787, -0.093292, -0.155918, -0.06494, 0.294085, 0.080243, 0.136653, 0.138912, 0.136782, 0.138793, 0.06849, 0.050869, 0.07093, 0.048953, 0.082362, 0.066259, 0.052079, 0.053109, 0.078239, 0.105722, 0.102919, 0.101679, 0.101595, 0.103536, 0.058478, 0.062778]"
COc1ccc(CCNC2CCCc3c2ccc(=O)n3C)cc1,"[-0.131954, -0.232226, 0.248547, -0.245499, -0.130151, 0.074071, -0.197594, 0.022314, -0.467965, 0.14037, -0.197716, -0.110091, -0.191351, 0.169217, -0.103859, -0.033774, -0.292368, 0.487572, -0.645131, -0.074815, -0.223681, -0.137809, -0.228317, 0.098394, 0.110272, 0.098814, 0.123572, 0.110087, 0.079733, 0.090011, 0.047213, 0.057283, 0.255307, 0.045319, 0.086198, 0.084643, 0.076173, 0.080247, 0.101707, 0.103589, 0.108724, 0.138777, 0.119911, 0.118948, 0.127268, 0.110395, 0.129627]"
O=C(O)Cc1c(C(F)(F)F)ccc(Cl)c1F,"[-0.517843, 0.693499, -0.550775, -0.34412, 0.041411, -0.161919, 0.764145, -0.242403, -0.232642, -0.258015, -0.085833, -0.120122, 0.048149, -0.07877, 0.188414, -0.124266, 0.420809, 0.147313, 0.143014, 0.130201, 0.139753]"
CC(c1ncc(C(C)(C)C)o1)S(=O)c1ncccc1Cl,"[-0.341698, -0.131127, 0.357202, -0.420377, -0.114582, 0.15975, 0.214835, -0.386691, -0.382092, -0.380083, -0.195634, 0.532157, -0.576926, 0.045777, -0.321535, 0.09467, -0.1085, -0.096361, 0.102259, -0.067118, 0.131377, 0.124011, 0.120081, 0.117973, 0.136703, 0.114415, 0.110217, 0.114532, 0.112995, 0.112538, 0.114161, 0.112817, 0.116343, 0.111659, 0.099149, 0.129948, 0.137158]"
O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1N1CCCC1,"[-0.60577, 1.066077, -0.580451, -0.092634, -0.073857, -0.090303, -0.073474, -0.094469, -0.089051, -0.206793, -0.367183, 0.299511, 0.104363, -0.200692, -0.200723, 0.043133, -0.128947, -0.22839, 0.315167, -0.113719, -0.014719, -0.136732, -0.140922, -0.014136, 0.114541, 0.113837, 0.105907, 0.113037, 0.120641, 0.15139, 0.14807, 0.119772, 0.090408, 0.075687, 0.077558, 0.083568, 0.086009, 0.080012, 0.076105, 0.068172]"
NCC1(O)CCN(C(=O)c2ccc(F)c(F)c2F)CC1,"[-0.678118, -0.048381, 0.314485, -0.582607, -0.231027, -0.003472, -0.150776, 0.478408, -0.565241, -0.145924, -0.0766, -0.217946, 0.203107, -0.126752, 0.063605, -0.102089, 0.176262, -0.111991, -0.01048, -0.251167, 0.282031, 0.281734, 0.064304, 0.075115, 0.375282, 0.111051, 0.092893, 0.073032, 0.08958, 0.126431, 0.152192, 0.063196, 0.078452, 0.101577, 0.099834]"
CCN1C(=O)c2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O,"[-0.357849, 0.055936, -0.250657, 0.497736, -0.477291, -0.03454, -0.168697, 0.223245, -0.258282, 0.067477, -0.132476, -0.286404, 0.708993, -0.58383, -0.557786, -0.018912, -0.037458, 0.11923, -0.053606, -0.137931, 0.511761, -0.475987, 0.113571, 0.114992, 0.120217, 0.084959, 0.082781, 0.152778, 0.062226, 0.068567, 0.093039, 0.095936, 0.116475, 0.114777, 0.42701]"
S(/C(Nc1ccc(OC(F)(F)F)cc1)=C\[N+]([O-])=O)C,"[0.00427, 0.233681, -0.345226, 0.191198, -0.148008, -0.175103, 0.266676, -0.405566, 0.969152, -0.264347, -0.249996, -0.264754, -0.17595, -0.148408, -0.337452, 0.634887, -0.464914, -0.447274, -0.34265, 0.317611, 0.131995, 0.144805, 0.14574, 0.13518, 0.151726, 0.143694, 0.150849, 0.148184]"
C=Cc1nc2c(C(=N)N)c(-c3cccnc3)cc(C)n2n1,"[-0.253078, -0.122601, 0.338979, -0.510132, 0.257679, -0.145565, 0.522134, -0.713522, -0.692629, 0.096467, 0.015905, -0.089822, -0.155719, 0.084094, -0.349819, 0.082231, -0.275719, 0.247712, -0.400472, 0.104478, -0.371554, 0.136695, 0.138993, 0.126527, 0.306885, 0.313432, 0.332691, 0.116839, 0.119658, 0.085071, 0.086285, 0.140852, 0.141797, 0.145858, 0.139371]"
CC(c1ccccc1)n1c(-c2nccn2CCO)nc2ccccc12,"[-0.38058, 0.127211, 0.044588, -0.141869, -0.091293, -0.105581, -0.085915, -0.136273, -0.10243, 0.227694, 0.166598, -0.389043, -0.041445, -0.111565, 0.000479, -0.074503, 0.113763, -0.556455, -0.469118, 0.148377, -0.158703, -0.114866, -0.102215, -0.169492, 0.092494, 0.126765, 0.114672, 0.125408, 0.074763, 0.107433, 0.104276, 0.104653, 0.103295, 0.098857, 0.120031, 0.135027, 0.095463, 0.099937, 0.069348, 0.040126, 0.346851, 0.122494, 0.105867, 0.10742, 0.107459]"
O=C1CC(O)Cc2scc(Cc3ccccc3)c21,"[-0.498788, 0.487517, -0.325854, 0.283961, -0.586525, -0.249856, 0.060789, 0.080998, -0.2673, 0.111606, -0.209766, 0.115848, -0.15885, -0.101146, -0.121507, -0.100561, -0.167689, -0.18162, 0.121319, 0.134394, 0.038242, 0.389782, 0.117493, 0.117891, 0.16509, 0.101332, 0.104869, 0.10868, 0.104491, 0.106618, 0.105297, 0.113245]"
COC(=O)C1=CCCN(CCC=C(c2ccccc2)c2ccccc2)C1,"[-0.122908, -0.266411, 0.57491, -0.555165, -0.126567, -0.044179, -0.159509, -0.0296, -0.227265, -0.018964, -0.146846, -0.135752, -0.010711, 0.082416, -0.141219, -0.095645, -0.112449, -0.100618, -0.143119, 0.065021, -0.14747, -0.102539, -0.114629, -0.101296, -0.148706, -0.054615, 0.102206, 0.102117, 0.113724, 0.108646, 0.105535, 0.096714, 0.073497, 0.070251, 0.067094, 0.049674, 0.072813, 0.087627, 0.098013, 0.108746, 0.105769, 0.104879, 0.109018, 0.110153, 0.104074, 0.110397, 0.107635, 0.109038, 0.107819, 0.082044, 0.076353]"
O=C1N([C@H](C(=O)C=[N+]=[N-])Cc2ccccc2)C(=O)c2c1cccc2,"[-0.46142, 0.507113, -0.286897, 0.055885, 0.405146, -0.475596, -0.30844, 0.355043, -0.136368, -0.22082, 0.102891, -0.155293, -0.088781, -0.110389, -0.089537, -0.155441, 0.505745, -0.473763, -0.069212, -0.06758, -0.072569, -0.076755, -0.075923, -0.070308, 0.082674, 0.151486, 0.114985, 0.105517, 0.109017, 0.104474, 0.10561, 0.103122, 0.113372, 0.124557, 0.115298, 0.112766, 0.120393]"
O=C(O)Cc1onc(-c2ccccc2)c1-c1ccccc1,"[-0.550002, 0.714524, -0.553447, -0.344803, 0.216438, -0.076298, -0.262081, 0.132314, 0.048977, -0.119717, -0.095364, -0.095052, -0.093477, -0.116045, -0.152722, 0.094347, -0.143369, -0.090069, -0.10248, -0.093271, -0.13989, 0.424911, 0.161034, 0.16129, 0.109995, 0.107983, 0.105685, 0.107733, 0.104448, 0.113844, 0.104348, 0.101445, 0.106399, 0.11237]"
c1ccc(C2=NNC(NCN3CCCCC3)=NC2)cc1,"[-0.1004, -0.094198, -0.130027, 0.027463, 0.162468, -0.251799, -0.302364, 0.472994, -0.459944, 0.123852, -0.244541, -0.033369, -0.148642, -0.116861, -0.145841, -0.019671, -0.512214, -0.024213, -0.131688, -0.094209, 0.103214, 0.105966, 0.108211, 0.285845, 0.282271, 0.055721, 0.062499, 0.062541, 0.060951, 0.06624, 0.068687, 0.06798, 0.066659, 0.06661, 0.076038, 0.067937, 0.046278, 0.075718, 0.083041, 0.105918, 0.104876]"
CC(=O)OC1CCN2CC(OC(C)=O)C(C)(O)C(OC(C)=O)C12,"[-0.497851, 0.691517, -0.560032, -0.325425, 0.166305, -0.22123, -0.024298, -0.222758, -0.09085, 0.085586, -0.315578, 0.693801, -0.5, -0.548568, 0.282523, -0.43315, -0.552926, 0.082708, -0.303291, 0.696824, -0.4978, -0.561752, 0.000755, 0.154034, 0.164944, 0.153897, 0.049345, 0.106699, 0.089501, 0.082013, 0.065608, 0.06084, 0.085534, 0.074559, 0.153362, 0.160457, 0.16247, 0.128022, 0.138768, 0.121594, 0.374839, 0.079919, 0.158487, 0.161641, 0.151575, 0.077381]"
CCC(C)n1nccc1NC(=O)C(C)NC1CCc2nc(C)nn2C1,"[-0.320238, -0.123699, 0.156815, -0.394044, 0.024015, -0.325182, -0.005465, -0.343816, 0.266327, -0.429269, 0.531177, -0.521182, 0.074594, -0.373007, -0.458312, 0.146039, -0.176678, -0.203394, 0.286529, -0.546845, 0.39606, -0.411953, -0.426114, 0.095784, -0.112491, 0.099858, 0.098744, 0.108248, 0.081274, 0.080418, 0.049981, 0.114179, 0.12355, 0.127856, 0.118366, 0.157576, 0.278724, 0.058616, 0.132363, 0.117926, 0.120303, 0.256074, 0.060914, 0.090506, 0.085142, 0.11677, 0.108487, 0.137957, 0.135683, 0.141351, 0.09012, 0.103365]"
O=P(O)(O)/C=C/CCSc1ccccc1O,"[-0.849117, 1.407463, -0.711972, -0.700829, -0.463938, 0.061228, -0.130108, -0.138444, -0.142437, -0.059166, -0.119639, -0.144609, -0.07102, -0.250288, 0.290502, -0.490356, 0.458587, 0.451754, 0.181863, 0.109124, 0.09533, 0.114677, 0.100863, 0.110136, 0.113549, 0.113044, 0.110294, 0.13824, 0.41527]"
Cc1cc2c(C)c(CN3CCOCC3)c(=O)oc2c2c1CNCC2,"[-0.365831, 0.092601, -0.187248, -0.08381, 0.177502, -0.376336, -0.167421, -0.035951, -0.190747, -0.082014, 0.044985, -0.300322, 0.042085, -0.07554, 0.548494, -0.545313, -0.238999, 0.185524, -0.030806, 0.004143, -0.006288, -0.436916, 0.016729, -0.172037, 0.115626, 0.113453, 0.120907, 0.109936, 0.132056, 0.134342, 0.120624, 0.077728, 0.067193, 0.078662, 0.057504, 0.072447, 0.046539, 0.074426, 0.048382, 0.07864, 0.059593, 0.052566, 0.073074, 0.255069, 0.037907, 0.069166, 0.092374, 0.095303]"
O=C1OC2(C)OC3(C)OC1(c1ccccc1)C2(C)O3,"[-0.46465, 0.559799, -0.335277, 0.423198, -0.440962, -0.426754, 0.671262, -0.47819, -0.371472, 0.055989, 0.041388, -0.133889, -0.092152, -0.100041, -0.094245, -0.11878, 0.166679, -0.390357, -0.375399, 0.146258, 0.144179, 0.153757, 0.165643, 0.161464, 0.161629, 0.113693, 0.107677, 0.105857, 0.106843, 0.10847, 0.139393, 0.14484, 0.14415]"
CC1CN(C(C)Cn2c(=O)[nH]c3ccccc3c2=O)CC(C)O1,"[-0.397374, 0.223154, -0.110136, -0.232887, 0.134461, -0.392028, -0.07021, -0.227271, 0.640947, -0.581765, -0.444144, 0.248144, -0.209958, -0.047717, -0.131395, -0.061326, -0.163459, 0.49622, -0.513664, -0.1047, 0.221374, -0.397648, -0.331486, 0.116942, 0.116111, 0.116556, 0.026824, 0.086259, 0.059773, 0.053251, 0.11543, 0.116377, 0.113017, 0.097791, 0.086519, 0.347233, 0.129968, 0.112536, 0.113394, 0.117396, 0.085108, 0.063373, 0.027543, 0.11634, 0.117564, 0.117562]"
O=C1CC(C(=O)Nc2ccccc2)n2nc(-c3ccccc3)cc2N1,"[-0.552974, 0.599783, -0.306122, 0.009413, 0.518681, -0.543355, -0.420833, 0.213327, -0.177454, -0.074427, -0.108488, -0.082985, -0.187076, 0.036868, -0.339931, 0.16433, 0.04514, -0.131934, -0.096531, -0.103418, -0.092769, -0.125384, -0.39439, 0.286149, -0.443169, 0.150045, 0.147695, 0.096782, 0.319636, 0.104726, 0.106617, 0.107354, 0.107409, 0.123612, 0.107021, 0.106005, 0.101497, 0.103168, 0.108786, 0.164561, 0.352634]"
CSc1cccc2[nH]cc(CCN(C(C)C)C(C)C)c12,"[-0.345661, -0.087241, 0.037939, -0.167503, -0.102091, -0.197049, 0.171008, -0.289378, -0.057503, -0.017303, -0.172026, -0.016803, -0.276771, 0.204562, -0.391778, -0.380553, 0.213255, -0.385187, -0.392565, -0.080341, 0.127029, 0.143035, 0.128453, 0.101875, 0.104972, 0.121597, 0.312863, 0.119024, 0.066882, 0.084328, 0.031759, 0.057734, 0.015753, 0.103715, 0.106109, 0.10489, 0.112087, 0.108308, 0.113508, 0.036628, 0.103199, 0.104262, 0.103614, 0.099922, 0.10699, 0.114453]"
CCC1(CC)CN(CCO)c2cc(N)ccc2N1C,"[-0.318238, -0.148738, 0.185623, -0.146174, -0.321894, -0.106604, -0.14354, -0.073408, 0.094672, -0.555717, 0.124116, -0.343342, 0.295434, -0.68853, -0.273297, -0.176269, 0.059725, -0.192927, -0.215, 0.101799, 0.100332, 0.09978, 0.07571, 0.071706, 0.073926, 0.079275, 0.102488, 0.103644, 0.105306, 0.075296, 0.064742, 0.075874, 0.071926, 0.047185, 0.067166, 0.370942, 0.119882, 0.313563, 0.322507, 0.113524, 0.102002, 0.105988, 0.083016, 0.096529]"
O=c1n([C@@H]2c3c(ccc(OC)c3)C(=O)C(C)(C)[C@H]2O)cccc1,"[-0.571842, 0.497164, -0.108823, 0.009826, 0.063121, -0.125022, -0.04023, -0.244553, 0.293547, -0.198157, -0.135263, -0.258092, 0.3947, -0.463508, 0.055796, -0.369064, -0.380408, 0.162667, -0.530752, 0.048625, -0.215268, -0.007559, -0.272346, 0.107239, 0.111449, 0.127478, 0.113492, 0.102131, 0.098582, 0.137153, 0.114888, 0.125981, 0.119847, 0.110301, 0.122839, 0.116029, 0.034638, 0.368972, 0.104741, 0.123973, 0.11631, 0.139398]"
Cc1nn(C)cc1NC(=O)C1CCCCC1C(=O)O,"[-0.369816, 0.141233, -0.402444, 0.222787, -0.251262, -0.210523, 0.068772, -0.388615, 0.531461, -0.531051, -0.123378, -0.137113, -0.124902, -0.123681, -0.140844, -0.131888, 0.677695, -0.569056, -0.531957, 0.121653, 0.136234, 0.120995, 0.129858, 0.126002, 0.11358, 0.144636, 0.275906, 0.095654, 0.088983, 0.069296, 0.07242, 0.069103, 0.075341, 0.070826, 0.068852, 0.091047, 0.104566, 0.419632]"
O=C1N=CN=C2C1=NCN2C1CC(O)C(CO)O1,"[-0.466311, 0.548899, -0.527229, 0.346276, -0.509646, 0.336754, 0.055418, -0.247218, 0.071211, -0.179965, 0.305915, -0.29547, 0.20545, -0.571621, 0.095784, 0.052318, -0.548785, -0.336189, 0.086861, 0.126447, 0.119604, 0.062418, 0.125978, 0.116817, 0.058138, 0.385063, 0.058543, 0.078211, 0.061507, 0.384823]"
O=c1cc(C(F)(F)F)oc2cc(F)cc(F)c12,"[-0.481649, 0.477102, -0.28865, 0.093035, 0.717033, -0.232018, -0.230793, -0.225343, -0.148923, 0.31212, -0.358258, 0.373748, -0.141075, -0.375373, 0.361756, -0.126133, -0.275843, 0.178339, 0.184095, 0.18683]"
COc1ccc(N2C(=O)C(OC)C2c2ccc3c(c2)OCO3)cc1,"[-0.130507, -0.220018, 0.243939, -0.22703, -0.153028, 0.171789, -0.188097, 0.447659, -0.497045, 0.024602, -0.235761, -0.132035, 0.013245, 0.040531, -0.154532, -0.188631, 0.150101, 0.164802, -0.25446, -0.25732, 0.219725, -0.254333, -0.1595, -0.198074, 0.108236, 0.094429, 0.094891, 0.122822, 0.122121, 0.081469, 0.090074, 0.107473, 0.083422, 0.0839, 0.110019, 0.138072, 0.139352, 0.077125, 0.077951, 0.113391, 0.129232]"
O=[n+]1c2c(n(O)c3c1C(=O)N(CCOC)CC3)cccc2,"[-0.28229, 0.366871, 0.035326, 0.1047, 0.163211, -0.355664, 0.205374, -0.105692, 0.456275, -0.494971, -0.162296, -0.072137, 0.03155, -0.247183, -0.140224, -0.016884, -0.237026, -0.15683, -0.015735, -0.051756, -0.103639, 0.409803, 0.103767, 0.095713, 0.072966, 0.07808, 0.090928, 0.10396, 0.080971, 0.081634, 0.108938, 0.142121, 0.148305, 0.142183, 0.134952, 0.136649, 0.14805]"
S=C(N(C)C)NC(=S)Nc1cc2c(cc1)cccc2,"[-0.545191, 0.365591, 0.014822, -0.225199, -0.216761, -0.426346, 0.442107, -0.516618, -0.388601, 0.222728, -0.228814, 0.080928, 0.068713, -0.128874, -0.174457, -0.147868, -0.097361, -0.093907, -0.146689, 0.116445, 0.110196, 0.122211, 0.116346, 0.11242, 0.125001, 0.317251, 0.314333, 0.133412, 0.114539, 0.126607, 0.110905, 0.10581, 0.10405, 0.112271]"
O=S(=O)(NC1CCCCC1NCc1ccco1)c1ccccc1,"[-0.590101, 1.161552, -0.576281, -0.55844, 0.12496, -0.182307, -0.125194, -0.117028, -0.177275, 0.106285, -0.435684, -0.051348, 0.186454, -0.244764, -0.206859, 0.01359, -0.166883, -0.10726, -0.076402, -0.081454, -0.069387, -0.090232, -0.08006, 0.286117, 0.050025, 0.075269, 0.074432, 0.06921, 0.069884, 0.073884, 0.067623, 0.077945, 0.077425, 0.054975, 0.235681, 0.091996, 0.084576, 0.123927, 0.138345, 0.112716, 0.118347, 0.113276, 0.110872, 0.117197, 0.120395]"
CCC(N)C(c1ccc(Cl)s1)n1cnc(C#N)n1,"[-0.318161, -0.131502, 0.163349, -0.68808, -0.001651, -0.021543, -0.132835, -0.174009, 0.05389, -0.060359, 0.050836, 0.132417, 0.108234, -0.409504, 0.270209, 0.25504, -0.379757, -0.312262, 0.090613, 0.107613, 0.111879, 0.063905, 0.085521, 0.050208, 0.295372, 0.280177, 0.09802, 0.127401, 0.148155, 0.136821]"
Cn1c(=O)c(NC(=O)CO)c(N)n(N2CCCCC2)c1=O,"[-0.200207, -0.179111, 0.442799, -0.555015, -0.167216, -0.363852, 0.519608, -0.556321, -0.019867, -0.529951, 0.34457, -0.623639, -0.162152, -0.057323, -0.046471, -0.155107, -0.118608, -0.134373, -0.062164, 0.552914, -0.543448, 0.112895, 0.126619, 0.116877, 0.304328, 0.078458, 0.099216, 0.367741, 0.328218, 0.339363, 0.058875, 0.08705, 0.084386, 0.079915, 0.064103, 0.068645, 0.070408, 0.08166, 0.075764, 0.070412]"
Cc1nnc(C2COc3cc(Br)oc32)n1C,"[-0.411648, 0.309809, -0.346149, -0.322429, 0.213177, -0.098907, 0.064399, -0.238384, 0.161189, -0.317311, 0.194195, -0.067665, -0.161117, 0.030648, -0.048874, -0.208357, 0.137516, 0.15445, 0.135972, 0.094581, 0.088278, 0.090895, 0.18354, 0.124895, 0.115013, 0.122284]"
Cc1snc(-c2ccccc2Br)c1C#N,"[-0.368325, 0.111243, 0.197405, -0.378831, 0.210158, -0.009348, -0.100562, -0.092392, -0.065034, -0.133202, 0.080725, -0.101266, -0.139363, 0.300579, -0.437631, 0.144791, 0.15079, 0.15062, 0.126004, 0.113151, 0.113342, 0.127146]"
NC(=O)c1cc2ccc(=O)cc-2oc1Nc1cc(F)cc(F)c1,"[-0.70485, 0.60729, -0.585788, -0.290439, -0.046647, -0.043737, -0.088759, -0.228623, 0.458543, -0.548077, -0.374672, 0.265306, -0.179423, 0.451387, -0.371648, 0.297172, -0.349339, 0.352709, -0.153843, -0.380938, 0.353263, -0.151011, -0.345404, 0.345404, 0.365544, 0.123494, 0.116437, 0.126407, 0.159762, 0.322519, 0.163193, 0.178594, 0.156173]"
CCOC(=O)c1nocc1C(=O)c1sccc1Cl,"[-0.371681, 0.130352, -0.276554, 0.562219, -0.486713, 0.014604, -0.175826, -0.009909, 0.044575, -0.145425, 0.458051, -0.448677, -0.193296, 0.154517, -0.135223, -0.172518, 0.125897, -0.04381, 0.118725, 0.126763, 0.103112, 0.073719, 0.069974, 0.163462, 0.165242, 0.148421]"
CCOC(=O)c1cnc(Br)c(C#N)c1,"[-0.364539, 0.123695, -0.283753, 0.570941, -0.525888, -0.101961, 0.132948, -0.318919, 0.23602, -0.06072, -0.02344, 0.27895, -0.402813, -0.026523, 0.116695, 0.117253, 0.119584, 0.071872, 0.072329, 0.116761, 0.151508]"
O=C(OCC)C1=NN(C(=O)C)C2C(=O)N(CC)C(=O)C12,"[-0.513232, 0.551819, -0.278651, 0.129443, -0.365087, 0.0615, -0.19541, -0.048497, 0.584261, -0.516544, -0.477728, -0.037585, 0.486697, -0.47447, -0.210283, 0.047107, -0.35765, 0.513549, -0.484262, -0.18832, 0.070861, 0.070369, 0.11776, 0.117144, 0.11879, 0.16005, 0.160493, 0.156944, 0.126759, 0.086687, 0.086868, 0.123401, 0.116225, 0.114391, 0.146602]"
O=C(O)c1oc2cc(O)ccc2c(=O)c1Oc1ccccc1,"[-0.506871, 0.640767, -0.524538, 0.039767, -0.146058, 0.270553, -0.335571, 0.367036, -0.490409, -0.259782, -0.024261, -0.170646, 0.354608, -0.461981, 0.035466, -0.208206, 0.266047, -0.211493, -0.069447, -0.129131, -0.074644, -0.207744, 0.430453, 0.171744, 0.415339, 0.136458, 0.119617, 0.123237, 0.108025, 0.100328, 0.106261, 0.135076]"
CC(C)Oc1nc2ccccc2nc1N1CCC(C(=O)O)CC1,"[-0.410471, 0.318134, -0.412421, -0.274771, 0.333679, -0.400031, 0.148493, -0.170717, -0.110902, -0.101137, -0.168683, 0.153779, -0.428637, 0.208718, -0.13401, -0.011201, -0.164934, -0.12371, 0.652536, -0.52559, -0.562784, -0.170075, -0.018622, 0.122762, 0.117999, 0.118567, 0.036547, 0.122454, 0.117973, 0.118975, 0.11756, 0.103701, 0.103235, 0.114657, 0.085223, 0.070523, 0.08964, 0.089189, 0.0923, 0.417291, 0.091099, 0.100719, 0.061722, 0.081221]"
O=C(NC1CCCC1)c1nnc2c(O)c3c(nn12)CCC3,"[-0.551068, 0.493248, -0.438766, 0.207446, -0.184041, -0.115761, -0.12096, -0.18658, 0.069571, -0.235794, -0.287947, 0.093249, 0.230533, -0.423739, -0.090789, 0.215281, -0.289063, 0.150253, -0.18953, -0.107432, -0.131169, 0.290798, 0.057783, 0.076313, 0.080455, 0.062644, 0.064771, 0.067841, 0.065521, 0.080876, 0.079644, 0.409606, 0.108254, 0.108706, 0.077785, 0.077898, 0.091972, 0.09219]"
CC(C)(C)c1cnnc(Br)c1C(=O)O,"[-0.394333, 0.235744, -0.392561, -0.391697, 0.073955, 0.002161, -0.146292, -0.204348, 0.192611, -0.064674, -0.124182, 0.658326, -0.515302, -0.542257, 0.113555, 0.117821, 0.12253, 0.117821, 0.114247, 0.124358, 0.117741, 0.115654, 0.122924, 0.111522, 0.434678]"
Cc1cccc(OCCC2(N)CCN(C)CC2)c1C,"[-0.366437, 0.112293, -0.211205, -0.0776, -0.26151, 0.203163, -0.232941, 0.066248, -0.232283, 0.313555, -0.74681, -0.248325, -0.018698, -0.193248, -0.229075, -0.01651, -0.217581, -0.013553, -0.347933, 0.117073, 0.115518, 0.115914, 0.103551, 0.100532, 0.112907, 0.061743, 0.051318, 0.090154, 0.096158, 0.285581, 0.285269, 0.079739, 0.090116, 0.073653, 0.048, 0.094242, 0.09913, 0.072784, 0.060064, 0.039246, 0.091778, 0.093536, 0.114555, 0.113874, 0.112018]"
Nn1c(-c2ccccc2)cc(-c2ccccc2)cc1=O,"[-0.529306, 0.04756, 0.143249, 0.027571, -0.137406, -0.086276, -0.096614, -0.087112, -0.134849, -0.300119, 0.14243, 0.063434, -0.141086, -0.090462, -0.104785, -0.093777, -0.137833, -0.325926, 0.481898, -0.584183, 0.28688, 0.284994, 0.116275, 0.109285, 0.1084, 0.109359, 0.115635, 0.134271, 0.111871, 0.103233, 0.104756, 0.106471, 0.109679, 0.142481]"
Cc1nn(-c2ccccc2F)c2oc(=O)cc(C(F)(F)F)c12,"[-0.387755, 0.252293, -0.344638, 0.062352, 0.039254, -0.141837, -0.103794, -0.059453, -0.217272, 0.240557, -0.140536, 0.309014, -0.241922, 0.611996, -0.502279, -0.296894, -0.008983, 0.763301, -0.236188, -0.237762, -0.241725, -0.211426, 0.141544, 0.133595, 0.134676, 0.133541, 0.116586, 0.114238, 0.148626, 0.170889]"
CN(C(=O)CN1CCOCC1)n1cnc2ccsc2c1=O,"[-0.247621, -0.096136, 0.490902, -0.476475, -0.186602, -0.178455, -0.078652, 0.040329, -0.309841, 0.04849, -0.065825, -0.061888, 0.182221, -0.403133, 0.241938, -0.187052, -0.138837, 0.140736, -0.223151, 0.465454, -0.516457, 0.130645, 0.121273, 0.120998, 0.122565, 0.083375, 0.073488, 0.092339, 0.068712, 0.046557, 0.050153, 0.07389, 0.062581, 0.074707, 0.120962, 0.154808, 0.163005]"
NC(=O)c1ccc(SOc2ccc(C(F)(F)F)cn2)cc1,"[-0.702743, 0.594082, -0.589572, -0.043399, -0.080011, -0.112441, 0.035186, 0.085939, -0.262653, 0.435274, -0.231066, -0.006957, -0.214361, 0.770945, -0.247078, -0.259207, -0.257223, 0.134145, -0.406719, -0.111997, -0.100343, 0.362923, 0.339335, 0.121784, 0.128256, 0.150709, 0.129929, 0.104637, 0.117884, 0.114742]"
Cc1scc(CO)c1-c1c(CO)csc1C,"[-0.353204, 0.050811, 0.015505, -0.24797, 0.018154, 0.100594, -0.533784, -0.059318, -0.047389, -0.006572, 0.102488, -0.544445, -0.252763, 0.026097, 0.04935, -0.355716, 0.130697, 0.124527, 0.123361, 0.15343, 0.05377, 0.055524, 0.372827, 0.073571, 0.048642, 0.363621, 0.156688, 0.12615, 0.12485, 0.130506]"
O=C1OC(Cc2ccccn2)C(=O)C1C1=NCCN1,"[-0.499461, 0.613298, -0.281595, 0.088935, -0.249376, 0.268371, -0.201738, -0.033675, -0.157472, 0.098659, -0.379912, 0.44963, -0.415387, -0.332636, 0.398024, -0.483202, 0.011314, -0.000585, -0.434444, 0.096151, 0.117134, 0.122396, 0.124945, 0.113063, 0.11907, 0.0852, 0.175926, 0.078328, 0.075522, 0.07182, 0.066468, 0.295227]"
CC1=CCN(S(=O)(=O)CCc2ccccc2)C1C(=O)O,"[-0.371055, 0.11595, -0.209392, 0.002126, -0.332848, 1.166277, -0.577713, -0.567019, -0.302429, -0.146871, 0.096232, -0.150808, -0.092719, -0.110618, -0.096517, -0.160423, -0.047917, 0.649659, -0.536399, -0.537588, 0.123909, 0.122122, 0.124138, 0.136937, 0.091486, 0.074087, 0.147177, 0.138032, 0.095102, 0.102927, 0.112042, 0.103431, 0.100629, 0.102811, 0.106567, 0.107662, 0.421015]"
CC(C)N1C(=O)c2ccccc2NC12C(=O)Nc1ccccc12,"[-0.392196, 0.240547, -0.398419, -0.266218, 0.502493, -0.526997, -0.164637, -0.067178, -0.149608, -0.057134, -0.222273, 0.253462, -0.427119, 0.220632, 0.464562, -0.490007, -0.424023, 0.206242, -0.207912, -0.069931, -0.134385, -0.077666, -0.115156, 0.124861, 0.107373, 0.113995, 0.044615, 0.115621, 0.12466, 0.112259, 0.110477, 0.106374, 0.105968, 0.122043, 0.307352, 0.344457, 0.128572, 0.108986, 0.109119, 0.116188]"
NC1(c2cnc3c(Br)cccc3c2)CC1,"[-0.721994, 0.287821, 9.2e-05, 0.090038, -0.345501, 0.148568, 0.050563, -0.128446, -0.133729, -0.078749, -0.142936, 0.048122, -0.141673, -0.30707, -0.272208, 0.302164, 0.294455, 0.088886, 0.127091, 0.115202, 0.114598, 0.122428, 0.11504, 0.122762, 0.1202, 0.124277]"
O=C(Nc1nnn[nH]1)C1(Sc2ccccc2)CCCC1,"[-0.530175, 0.559369, -0.469537, 0.439233, -0.344509, -0.1058, -0.111674, -0.211205, 0.040479, -0.183143, 0.079993, -0.120113, -0.092053, -0.090456, -0.091672, -0.126986, -0.170319, -0.111803, -0.119291, -0.176429, 0.360839, 0.367107, 0.106288, 0.115632, 0.113444, 0.115384, 0.113793, 0.087996, 0.084163, 0.077658, 0.070599, 0.077885, 0.070684, 0.089441, 0.08518]"
Cc1c(C(=O)NCCOc2cccnc2)nc2cccc(Cl)n12,"[-0.399814, 0.164402, -0.022473, 0.52268, -0.565031, -0.395869, 0.004279, 0.034939, -0.240529, 0.218872, -0.162398, -0.125057, 0.054686, -0.317468, -0.061345, -0.475382, 0.303976, -0.195269, -0.047649, -0.229477, 0.220193, -0.07177, -0.073626, 0.127855, 0.124593, 0.147221, 0.295354, 0.079836, 0.093392, 0.075823, 0.070488, 0.134427, 0.118741, 0.083539, 0.096954, 0.144475, 0.119713, 0.146718]"
O=C(Nc1nc2ccc3ncsc3c2s1)c1ncccn1,"[-0.466154, 0.484562, -0.386033, 0.344168, -0.445031, 0.199214, -0.155833, -0.146736, 0.172931, -0.337089, 0.041894, 0.026116, -0.04973, -0.071681, 0.026756, 0.266409, -0.362932, 0.153207, -0.171094, 0.146323, -0.344698, 0.322014, 0.129092, 0.12963, 0.142745, 0.102117, 0.141689, 0.108141]"
CN1CC[C@]23CCCO[C@@H]2[C@H]1Cc1ccc(O)cc13,"[-0.222502, -0.192203, -0.035997, -0.197643, 0.061198, -0.169457, -0.164713, 0.069692, -0.310574, 0.121656, 0.066612, -0.21785, 0.02658, -0.113474, -0.269806, 0.325074, -0.508815, -0.278117, 0.033028, 0.073863, 0.095288, 0.094657, 0.068372, 0.050621, 0.081452, 0.078737, 0.076971, 0.076032, 0.080878, 0.087598, 0.038975, 0.061363, 0.039117, 0.039492, 0.090526, 0.088925, 0.104252, 0.123379, 0.397365, 0.12945]"
S=C(SCCN1C(=O)c2c(cccc2)C1=O)n1cncc1,"[-0.277889, 0.174649, -0.016071, -0.177932, 0.011361, -0.260148, 0.492822, -0.471015, -0.079494, -0.075889, -0.058364, -0.067929, -0.071179, -0.069642, 0.496192, -0.474359, -0.023351, 0.123596, -0.357547, -0.012607, -0.10538, 0.141183, 0.108631, 0.100654, 0.09902, 0.121563, 0.115166, 0.114419, 0.12309, 0.111136, 0.128052, 0.137261]"
CSc1ccc2nnc(-c3ccc(F)cc3)n2n1,"[-0.34506, -0.027048, 0.170586, -0.155103, -0.093171, 0.209984, -0.301196, -0.261312, 0.175315, 0.002295, -0.071481, -0.230489, 0.309732, -0.165214, -0.228555, -0.089041, 0.096483, -0.25116, 0.140468, 0.141735, 0.159645, 0.143093, 0.154066, 0.115635, 0.148072, 0.14455, 0.107172]"
O=C1NC(=O)C(c2c(=O)[nH]c(-c3cc4c(cc3)cccc4)cc2)(C)N1,"[-0.590449, 0.693364, -0.506547, 0.528889, -0.498564, 0.204788, -0.160071, 0.516368, -0.571978, -0.362997, 0.237839, 0.019533, -0.168862, 0.071892, 0.065157, -0.129158, -0.139504, -0.143402, -0.094761, -0.093262, -0.142659, -0.255497, -0.024915, -0.402576, -0.51587, 0.35713, 0.330147, 0.115332, 0.116491, 0.11867, 0.11295, 0.109037, 0.10838, 0.113048, 0.130749, 0.11991, 0.121306, 0.136565, 0.138406, 0.335122]"
CC(=O)N[C@@H]1[C@H](N)CC(C(=O)O)=C[C@H]1NC(=O)C(C)C,"[-0.472191, 0.627552, -0.614192, -0.442469, 0.058172, 0.162891, -0.691474, -0.224777, -0.057653, 0.644763, -0.559581, -0.550232, -0.131087, 0.119376, -0.452433, 0.545309, -0.553833, -0.00469, -0.349077, -0.346158, 0.12661, 0.147956, 0.151963, 0.292544, 0.073522, 0.060314, 0.296443, 0.284659, 0.101264, 0.101551, 0.421699, 0.120843, 0.091676, 0.292872, 0.067118, 0.106279, 0.107498, 0.112073, 0.112053, 0.104196, 0.118652]"
CCN(CC)c1cc(C)c2c(c1)C(O)C1(CC1)CN2,"[-0.363135, 0.033959, -0.205794, 0.024629, -0.353208, 0.152101, -0.245565, 0.070578, -0.363423, 0.112585, -0.075192, -0.240729, 0.191762, -0.570537, 0.061314, -0.256196, -0.264627, -0.01459, -0.405015, 0.105593, 0.102646, 0.105159, 0.057382, 0.058098, 0.069184, 0.042811, 0.104332, 0.106607, 0.109423, 0.11022, 0.111926, 0.12371, 0.113893, 0.107425, 0.059376, 0.3646, 0.116948, 0.114999, 0.115268, 0.113183, 0.081788, 0.044715, 0.271798]"
O(c1ncccc1C(=NO)N1N=CCC1)c1ccc(CC)cc1,"[-0.258126, 0.385082, -0.415118, 0.119464, -0.183474, -0.045521, -0.138118, 0.229971, -0.272739, -0.369037, -0.006635, -0.221774, 0.030111, -0.169393, -0.046202, 0.24969, -0.194742, -0.135923, 0.094229, -0.117998, -0.321643, -0.13318, -0.18825, 0.087975, 0.122373, 0.117635, 0.373946, 0.107962, 0.101216, 0.101407, 0.076102, 0.082478, 0.127913, 0.110687, 0.076501, 0.077098, 0.100631, 0.10219, 0.100229, 0.108346, 0.134638]"
Cc1ccc(S(=O)(=O)c2nnn(-c3ccccc3)c2C)cc1,"[-0.384211, 0.192364, -0.155697, -0.063501, -0.119736, 1.066241, -0.586436, -0.578682, -0.152265, -0.199495, -0.120765, 0.052154, 0.145924, -0.156836, -0.072775, -0.096963, -0.07462, -0.166028, 0.206752, -0.40254, -0.071381, -0.156492, 0.123909, 0.122874, 0.128483, 0.121193, 0.119472, 0.126604, 0.114872, 0.111349, 0.113333, 0.13088, 0.138383, 0.157207, 0.149353, 0.117785, 0.11929]"
COC(=O)c1coc(S(=O)(=O)Nc2cnoc2C)c1,"[-0.123498, -0.261348, 0.591114, -0.512155, -0.143638, 0.104244, -0.098446, -0.015655, 1.135267, -0.545774, -0.542298, -0.53018, 0.034364, -0.047061, -0.225054, -0.076801, 0.223517, -0.397879, -0.137389, 0.104621, 0.112479, 0.104335, 0.13892, 0.338796, 0.157019, 0.147523, 0.14706, 0.142435, 0.17548]"
O=c1[nH]cnc2c1C(c1ccccc1)C1=C(N2)CCCC1,"[-0.569334, 0.521258, -0.384429, 0.282284, -0.493093, 0.374501, -0.267005, -0.017946, 0.080241, -0.146565, -0.100554, -0.115988, -0.10024, -0.142045, -0.069777, 0.150082, -0.368889, -0.184333, -0.116321, -0.122871, -0.145398, 0.33661, 0.0967, 0.071191, 0.094423, 0.099591, 0.100358, 0.101732, 0.108312, 0.309505, 0.090874, 0.086901, 0.070883, 0.073958, 0.070516, 0.070034, 0.073455, 0.081381]"
Cc1oc(C)c(C(=O)Nc2cccc3c2C(=O)NC3)c1Br,"[-0.400206, 0.233514, -0.194998, 0.291371, -0.408459, -0.243584, 0.589689, -0.541678, -0.418314, 0.245926, -0.203407, -0.051162, -0.183352, 0.090739, -0.208673, 0.538755, -0.567398, -0.432606, -0.01724, -0.087302, -0.044162, 0.136017, 0.148327, 0.134359, 0.145035, 0.136638, 0.146949, 0.309025, 0.114164, 0.110743, 0.118713, 0.32895, 0.092158, 0.091469]"
Clc1ncc(I)cc1OC1CC1,"[-0.101209, 0.190409, -0.319758, 0.037833, 0.035298, -0.077687, -0.202648, 0.184572, -0.220163, 0.161938, -0.265494, -0.258901, 0.105338, 0.139263, 0.076232, 0.126225, 0.131084, 0.135963, 0.121706]"
O=C(O)[C@@H]1CCCN1C(=O)[C@H](CS)C(F)(F)F,"[-0.54089, 0.644555, -0.556419, 0.006943, -0.159909, -0.126505, -0.024297, -0.175384, 0.507417, -0.562564, -0.282329, -0.108783, -0.215677, 0.76246, -0.242001, -0.248834, -0.253823, 0.425571, 0.102081, 0.095339, 0.098111, 0.090457, 0.082378, 0.074109, 0.056, 0.153602, 0.126946, 0.119211, 0.152232]"
CCOC(=O)c1c(C)oc2cc(CN(C)C)c(O)c(Cl)c12,"[-0.374862, 0.12366, -0.300718, 0.602487, -0.525033, -0.26309, 0.335591, -0.422442, -0.192738, 0.183205, -0.23346, 0.004731, -0.05801, -0.134999, -0.224743, -0.221678, 0.187803, -0.465005, -0.02012, -0.071446, -0.052301, 0.117531, 0.11305, 0.118285, 0.062922, 0.064596, 0.147025, 0.144708, 0.146169, 0.131196, 0.078586, 0.078886, 0.101623, 0.095364, 0.073914, 0.073411, 0.099449, 0.096731, 0.37972]"
O=C1C=CC(=C2N3N(c4c2c(O)cc(C)c4)CCCC3)C=C1,"[-0.579567, 0.441447, -0.266072, -0.06936, -0.061026, 0.137829, -0.048725, -0.050537, 0.157462, -0.189802, 0.342468, -0.448554, -0.356423, 0.230977, -0.37729, -0.303644, -0.036961, -0.143301, -0.142381, -0.041454, -0.089843, -0.246365, 0.117706, 0.099391, 0.402456, 0.135702, 0.124995, 0.123123, 0.127176, 0.128845, 0.085963, 0.07219, 0.091882, 0.082967, 0.081078, 0.097548, 0.08294, 0.075371, 0.092506, 0.119283]"
Cc1csc(C(C#N)C(=O)c2nn(CC(C)C)cc2C(F)F)n1,"[-0.386758, 0.290252, -0.28818, 0.084214, 0.165621, -0.156928, 0.303234, -0.431516, 0.433863, -0.40787, 0.009242, -0.291588, 0.207696, -0.100683, 0.109151, -0.367011, -0.362144, -0.081195, -0.14074, 0.446087, -0.234142, -0.234641, -0.399014, 0.133302, 0.126612, 0.126459, 0.17123, 0.164673, 0.102109, 0.105757, 0.056452, 0.099036, 0.107055, 0.114887, 0.107732, 0.107039, 0.112366, 0.149543, 0.0488]"
CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12,"[-0.32843, -0.057771, -0.210721, 0.321954, -0.482775, 0.21615, -0.377701, -0.081028, 0.305211, -0.40057, -0.431973, 0.084808, -0.06751, -0.284982, 0.410473, -0.216016, -0.131735, -0.450845, 0.276425, -0.08512, 0.099164, 0.099232, 0.099618, 0.067211, 0.067211, 0.102434, 0.102525, 0.121434, 0.134239, 0.121159, 0.133001, 0.133034, 0.133704, 0.129106, 0.134299, 0.114077, 0.100005, 0.100704]"
O=C1c2c(cccc2)O[C@@H](c2c(OC)cccc2)[C@@H]1n1ncnc1,"[-0.435366, 0.397936, -0.181551, 0.263453, -0.206026, -0.034198, -0.133013, -0.049607, -0.260754, 0.13264, -0.092047, 0.236805, -0.195963, -0.126569, -0.240805, -0.05947, -0.13135, -0.105802, -0.090786, 0.125643, -0.332377, 0.149305, -0.421592, 0.092595, 0.137257, 0.113196, 0.11424, 0.118447, 0.080064, 0.108749, 0.09871, 0.098905, 0.122056, 0.10909, 0.108962, 0.104033, 0.13016, 0.122942, 0.132087]"
S(=O)(=O)(c1sc(NC(=O)c2c(O)cccc2)nc1)C,"[1.166723, -0.595849, -0.592463, -0.283698, 0.096996, 0.34134, -0.404684, 0.556938, -0.504232, -0.178954, 0.325272, -0.483539, -0.256741, -0.032573, -0.137413, -0.064314, -0.409736, 0.089006, -0.523639, 0.323752, 0.41561, 0.135059, 0.113043, 0.114836, 0.120969, 0.127741, 0.186006, 0.177183, 0.177361]"
C=CCC[C@@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1,"[-0.361622, -0.014137, -0.124202, -0.224546, 0.435882, -0.43298, -0.585552, -0.180814, -0.095072, 0.008594, -0.223362, -0.024272, -0.146022, -0.120517, -0.167813, 0.077245, 0.004922, -0.098794, -0.142094, 0.084385, -0.348028, 0.055332, 0.134793, 0.130169, 0.090151, 0.075601, 0.080167, 0.091104, 0.094221, 0.128975, 0.120166, 0.130394, 0.377745, 0.096011, 0.071115, 0.070533, 0.040465, 0.076595, 0.075339, 0.074843, 0.067947, 0.079634, 0.081123, 0.047376, 0.111205, 0.117156, 0.083146, 0.077496]"
N=C(N)Nc1ccc2nccnc2c1Br,"[-0.815257, 0.651625, -0.704482, -0.446155, 0.219796, -0.155943, -0.134374, 0.162149, -0.314836, 0.053794, 0.071498, -0.305866, 0.136013, -0.070467, -0.085826, 0.314096, 0.326515, 0.339095, 0.293923, 0.137378, 0.128767, 0.099199, 0.099356]"
CN(C)C(=O)Nc1cc2sccc2nc1C(F)(F)F,"[-0.217881, -0.162983, -0.219177, 0.620899, -0.565306, -0.457259, 0.219532, -0.160838, -0.012176, 0.05873, -0.142565, -0.185882, 0.203166, -0.320838, -0.063028, 0.738813, -0.232927, -0.249813, -0.25175, 0.102796, 0.126541, 0.104073, 0.106583, 0.099589, 0.116711, 0.289053, 0.152011, 0.156726, 0.147202]"
CCC1=C(c2ccc(O)cc2)C(C(=O)O)c2cc(O)ccc21,"[-0.316242, -0.101251, 0.025529, -0.040835, 0.037115, -0.113237, -0.220956, 0.326216, -0.514024, -0.257812, -0.09977, -0.188924, 0.68573, -0.561008, -0.551988, 0.07618, -0.263476, 0.325737, -0.510481, -0.267318, -0.105273, -0.026538, 0.102336, 0.100829, 0.098985, 0.079793, 0.076739, 0.110364, 0.128855, 0.407188, 0.126223, 0.107347, 0.124672, 0.420431, 0.140147, 0.406925, 0.125694, 0.106098]"
O=c1n2c(c(C)c(=O)[nH]1)O[C@@H]1[C@H]2O[C@@H](CO)[C@H]1N=[N+]=[N-],"[-0.574596, 0.67174, -0.287605, 0.328887, -0.213544, -0.310266, 0.551433, -0.547259, -0.511016, -0.232084, 0.089152, 0.244385, -0.315236, 0.117164, 0.055807, -0.534478, 0.040684, -0.294494, 0.389909, -0.239125, 0.117851, 0.119296, 0.120068, 0.355123, 0.101812, 0.085792, 0.058815, 0.08086, 0.060556, 0.37328, 0.097089]"
S1(=O)(=O)n2c(ccc2)C(=O)N(C)Cc2c1cccc2,"[1.133564, -0.525808, -0.533093, -0.18716, 1.2e-05, -0.159751, -0.180208, -0.028422, 0.461742, -0.494855, -0.187755, -0.219091, -0.0906, 0.104978, -0.171587, -0.064372, -0.091958, -0.049689, -0.135751, 0.147319, 0.140489, 0.130966, 0.114287, 0.105051, 0.097895, 0.106076, 0.100975, 0.122915, 0.119381, 0.114964, 0.119486]"
Cc1nn(C)c(CO)c1I,"[-0.375656, 0.220429, -0.386894, 0.190094, -0.240777, 0.054161, 0.080641, -0.536411, -0.204132, -0.053634, 0.123675, 0.134831, 0.124787, 0.128463, 0.116606, 0.12157, 0.067827, 0.05752, 0.376901]"
Cc1cc(C(=O)N2CCCS2(=O)=O)sc1-c1ccc(F)cc1,"[-0.353571, 0.108682, -0.192614, -0.116035, 0.546433, -0.512052, -0.337405, -0.011446, -0.122234, -0.305304, 1.207777, -0.569134, -0.566841, 0.06076, -0.082301, 0.055779, -0.100935, -0.223768, 0.302666, -0.165364, -0.229556, -0.099606, 0.115683, 0.120701, 0.122303, 0.144614, 0.089428, 0.073187, 0.095705, 0.109424, 0.159533, 0.150767, 0.118376, 0.144515, 0.144401, 0.117433]"
CN(C)C1C(OC2CC2)=CC=NC1NS(C)(=O)=O,"[-0.232227, -0.129435, -0.227844, -0.044076, 0.267533, -0.204541, 0.160593, -0.263033, -0.268469, -0.363315, 0.179165, -0.402925, 0.255442, -0.605361, 1.292223, -0.528587, -0.636549, -0.618154, 0.096082, 0.081499, 0.101674, 0.08187, 0.101308, 0.100928, 0.093364, 0.074463, 0.133429, 0.12142, 0.12618, 0.131556, 0.134706, 0.079181, 0.049215, 0.310343, 0.183391, 0.193078, 0.175876]"
CCC1(CCC(C)C)C(=O)N=C(Nc2ccccc2)N=C1O,"[-0.326916, -0.094956, -0.099832, -0.150922, -0.169646, 0.129195, -0.367911, -0.363656, 0.559829, -0.516599, -0.661082, 0.600105, -0.372801, 0.229989, -0.182697, -0.08455, -0.11862, -0.083147, -0.197269, -0.578989, 0.539767, -0.453399, 0.102553, 0.104684, 0.114145, 0.078183, 0.082168, 0.090119, 0.08624, 0.075327, 0.071394, 0.040789, 0.102986, 0.102746, 0.103015, 0.097235, 0.102909, 0.099352, 0.32316, 0.12169, 0.108479, 0.106407, 0.10742, 0.125372, 0.417735]"
O=C1N(C2OCCc3c2cccc3)CC(O)=C1C(=O)C,"[-0.527581, 0.509208, -0.26131, 0.25845, -0.323887, 0.072868, -0.218936, 0.084852, -0.047985, -0.123835, -0.105126, -0.09771, -0.155, -0.152299, 0.393017, -0.407186, -0.361765, 0.5624, -0.519059, -0.468125, 0.05343, 0.073533, 0.054378, 0.100591, 0.094511, 0.111308, 0.105813, 0.104798, 0.109743, 0.115184, 0.122404, 0.415678, 0.146347, 0.147593, 0.133699]"
C=C(C)CCC[S@](=O)c1nc2ccccc2s1,"[-0.438617, 0.213947, -0.37905, -0.170369, -0.102391, -0.238193, 0.554199, -0.591539, 0.058591, -0.352954, 0.184434, -0.153874, -0.095765, -0.091003, -0.125317, -0.013775, 0.054504, 0.134847, 0.134879, 0.116616, 0.116296, 0.119121, 0.083868, 0.087732, 0.07939, 0.086289, 0.12924, 0.119176, 0.131531, 0.110843, 0.113641, 0.123702]"
CCNc1nc(NCC)n2c(SCC(=O)O)nnc2n1,"[-0.362806, 0.079565, -0.383081, 0.568109, -0.563783, 0.541758, -0.382082, 0.089852, -0.358324, -0.20998, 0.182457, -0.045049, -0.31253, 0.716623, -0.548033, -0.542593, -0.277905, -0.393483, 0.463481, -0.618376, 0.108702, 0.114747, 0.111354, 0.07296, 0.074271, 0.314363, 0.274771, 0.084728, 0.067899, 0.109218, 0.116622, 0.111854, 0.177867, 0.175334, 0.441491]"
O=C1C(C(=O)C)=C2C(O)(C(C(C)C)CCC2C)C1,"[-0.476942, 0.487551, -0.23463, 0.553643, -0.477663, -0.480921, 0.090126, 0.284922, -0.583879, -0.103784, 0.101846, -0.36398, -0.366641, -0.152891, -0.150599, 0.046893, -0.36144, -0.377083, 0.144704, 0.142717, 0.15425, 0.382993, 0.068769, 0.040977, 0.102237, 0.108564, 0.107751, 0.102084, 0.106142, 0.106464, 0.08084, 0.072118, 0.082106, 0.079675, 0.080546, 0.114621, 0.107549, 0.107039, 0.132262, 0.141063]"
Cc1ccc(S(=O)(=O)Oc2cc(C)c3c(C)nn(C)c3n2)cc1,"[-0.386597, 0.198644, -0.151618, -0.059703, -0.136955, 1.20928, -0.550565, -0.557992, -0.391874, 0.476032, -0.367976, 0.240201, -0.37366, -0.220087, 0.229385, -0.382926, -0.378908, 0.119482, -0.233925, 0.250883, -0.486906, -0.05357, -0.151047, 0.131997, 0.126011, 0.127746, 0.125478, 0.127267, 0.139728, 0.13029, 0.127372, 0.128691, 0.124973, 0.125526, 0.132295, 0.127222, 0.117526, 0.116874, 0.127378, 0.124029]"
COc1ccc(N2CCn3c2nn(C)c(=O)c3=O)cc1,"[-0.128982, -0.21434, 0.260031, -0.223358, -0.143779, 0.13909, -0.224029, -0.030666, -0.019227, -0.16445, 0.359667, -0.405976, 0.10757, -0.234793, 0.311597, -0.515391, 0.408835, -0.488554, -0.141222, -0.201526, 0.110567, 0.095456, 0.097143, 0.120703, 0.122501, 0.089417, 0.085399, 0.097017, 0.102739, 0.119256, 0.121729, 0.132085, 0.125511, 0.129981]"
OCCOCCNCc1c(Cl)ccc(Cl)c1Cl,"[-0.551635, 0.084565, 0.025292, -0.310104, 0.047562, -0.02592, -0.386162, -0.023621, -0.02443, 0.117416, -0.098846, -0.125087, -0.125068, 0.087436, -0.108506, 0.04037, -0.076564, 0.292311, 0.046631, 0.06768, 0.070596, 0.041246, 0.053175, 0.064196, 0.060733, 0.071874, 0.253857, 0.083257, 0.074733, 0.132663, 0.140348]"
O=C1CC(c2nc(-c3ccsc3)no2)C2(CCCC2)O1,"[-0.536242, 0.643311, -0.307795, -0.13054, 0.393669, -0.464658, 0.306526, 0.004557, -0.13326, -0.181849, 0.133863, -0.200971, -0.27412, -0.095287, 0.304505, -0.225021, -0.107907, -0.115206, -0.219732, -0.332059, 0.147031, 0.15292, 0.117409, 0.133802, 0.159057, 0.161832, 0.088259, 0.103672, 0.072207, 0.067568, 0.064697, 0.073265, 0.092631, 0.10387]"
O=C(Nc1oc(Cc2ccccc2)cn1)c1n[nH]c2c1cccc2,"[-0.486163, 0.541403, -0.462568, 0.540354, -0.259268, 0.190266, -0.231393, 0.115815, -0.155618, -0.093469, -0.110087, -0.093093, -0.156999, -0.118653, -0.460975, -0.023567, -0.238198, -0.143667, 0.157658, -0.0336, -0.102192, -0.11323, -0.077024, -0.190877, 0.330702, 0.111914, 0.111682, 0.107253, 0.104087, 0.104184, 0.103892, 0.110045, 0.138484, 0.318221, 0.118635, 0.109673, 0.106415, 0.129958]"
Cn1cccc1C(C#N)N1CCc2ccccc2C1,"[-0.228575, 0.04186, -0.102236, -0.206587, -0.217057, 0.050892, 0.036647, 0.278655, -0.447325, -0.211408, -0.032343, -0.179953, 0.061964, -0.157208, -0.103719, -0.110354, -0.146126, 0.036945, -0.064509, 0.108206, 0.1327, 0.116052, 0.117065, 0.129029, 0.136253, 0.082787, 0.05587, 0.079928, 0.093595, 0.093796, 0.107519, 0.100996, 0.103269, 0.107139, 0.058811, 0.077422]"
CCC1(O)CCN(C(=O)c2cnn(C)c2-n2c(C)ccc2C)CC1,"[-0.317522, -0.17995, 0.344489, -0.587318, -0.255976, -0.010021, -0.178329, 0.511888, -0.545301, -0.201182, -0.031758, -0.320907, 0.155459, -0.239996, 0.162244, -0.140361, 0.179652, -0.387953, -0.278004, -0.278739, 0.192049, -0.393362, -0.026184, -0.227429, 0.098952, 0.100045, 0.102557, 0.078259, 0.079039, 0.373643, 0.096665, 0.095435, 0.068891, 0.090007, 0.132436, 0.125866, 0.116856, 0.139446, 0.113766, 0.115829, 0.13939, 0.132652, 0.133545, 0.124123, 0.116438, 0.135584, 0.073884, 0.072653, 0.096909, 0.101639]"
COCC(=O)N1CCN(S(C)(=O)=O)C(C(=O)OC)C1,"[-0.140471, -0.227795, -0.083432, 0.484469, -0.514472, -0.201176, -0.049065, -0.038992, -0.338326, 1.231814, -0.524278, -0.586863, -0.577473, -0.020436, 0.545632, -0.49897, -0.252933, -0.122304, -0.056912, 0.07691, 0.088551, 0.097723, 0.093376, 0.095569, 0.090027, 0.097128, 0.077545, 0.075943, 0.184286, 0.185954, 0.187723, 0.108098, 0.102119, 0.112767, 0.106252, 0.10723, 0.084781]"
CCC(C(=O)O)n1nnc(Br)c1CC(C)C,"[-0.326684, -0.114589, -0.03548, 0.641334, -0.537101, -0.523209, 0.067888, -0.119176, -0.257512, 0.04746, -0.050372, 0.080307, -0.216172, 0.137415, -0.370058, -0.367139, 0.104448, 0.11376, 0.106381, 0.099844, 0.087285, 0.108976, 0.429274, 0.109034, 0.100337, 0.043865, 0.099937, 0.113953, 0.103711, 0.108056, 0.106658, 0.107572]"
COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@@H]2N1Cc1cccnc1,"[-0.128088, -0.243435, 0.565197, -0.508921, -0.019678, -0.261121, 0.245404, -0.584653, 0.134522, -0.534137, 0.13684, -0.526511, 0.188036, -0.581331, -0.248449, 0.034161, -0.214947, -0.070147, 0.049058, -0.076407, -0.146171, 0.085149, -0.349198, 0.03616, 0.114914, 0.106367, 0.108727, 0.085481, 0.110809, 0.105542, 0.355633, 0.049624, 0.372445, 0.041689, 0.371328, 0.040952, 0.381397, 0.078454, 0.092173, 0.054232, 0.086202, 0.067973, 0.108082, 0.11786, 0.082201, 0.08658]"
s1c(N2CCCC2)c2c(c1N1CCCC1)C(=O)CC2=O,"[-0.058512, 0.138568, -0.098306, -0.023241, -0.135074, -0.140556, -0.007313, -0.234166, -0.236546, 0.138115, -0.099613, -0.006879, -0.138363, -0.134878, -0.021271, 0.480276, -0.522816, -0.38786, 0.477322, -0.520529, 0.07253, 0.063569, 0.078692, 0.084645, 0.077419, 0.083601, 0.080495, 0.076624, 0.082665, 0.074971, 0.083163, 0.076814, 0.084792, 0.078016, 0.063361, 0.071522, 0.149553, 0.149212]"
CCOC(=O)C(C)(C)n1c(O)cc(=O)c2ccc(N)cc12,"[-0.362123, 0.122629, -0.265673, 0.53433, -0.542432, 0.210711, -0.404952, -0.398289, -0.203087, 0.448431, -0.476157, -0.498081, 0.450338, -0.570901, -0.165965, -0.055819, -0.254247, 0.33747, -0.65282, -0.337415, 0.210331, 0.115777, 0.115158, 0.116817, 0.068937, 0.068139, 0.126557, 0.124243, 0.128196, 0.134617, 0.139114, 0.127127, 0.429528, 0.1637, 0.112707, 0.122234, 0.328455, 0.329816, 0.122599]"
Cc1noc(C2(C)CCCN(c3ncccn3)C2)n1,"[-0.407758, 0.401659, -0.313488, -0.091999, 0.359837, 0.084234, -0.38082, -0.164203, -0.144127, -0.021101, -0.153889, 0.462781, -0.437971, 0.159406, -0.259455, 0.158998, -0.454182, -0.080789, -0.496405, 0.144226, 0.145984, 0.148825, 0.123708, 0.123383, 0.121356, 0.085644, 0.090834, 0.070545, 0.093106, 0.076651, 0.06395, 0.092963, 0.125892, 0.08778, 0.092798, 0.091629]"
S=C(Nc1nc2c([nH]c1=O)ccc(OC)c2)N,"[-0.53911, 0.50141, -0.382487, 0.269126, -0.35313, 0.157617, 0.133122, -0.342393, 0.448414, -0.555511, -0.165122, -0.22077, 0.252804, -0.210871, -0.133147, -0.269498, -0.631411, 0.321583, 0.327225, 0.124325, 0.123907, 0.094837, 0.11118, 0.095917, 0.150755, 0.347839, 0.343389]"
C1CCN(c2nc(=[N+]3CCCCC3)ss2)CC1,"[-0.124506, -0.149054, -0.021944, -0.035753, 0.300867, -0.440219, 0.300655, -0.036023, -0.033244, -0.145948, -0.124605, -0.150379, -0.020939, 0.019337, 0.017816, -0.032556, -0.144902, 0.078846, 0.08075, 0.085793, 0.099615, 0.100219, 0.090426, 0.094882, 0.090886, 0.103128, 0.0862, 0.078389, 0.081023, 0.100103, 0.085954, 0.099138, 0.091664, 0.095061, 0.090598, 0.086161, 0.102564]"
Nc1c(F)cccc1Sc1nnc2n1CCCCC2,"[-0.622212, 0.169097, 0.179033, -0.14764, -0.208955, -0.120215, -0.140442, -0.044033, -0.079376, 0.165776, -0.265183, -0.322936, 0.270866, -0.081172, -0.009255, -0.144952, -0.135112, -0.116344, -0.197997, 0.328846, 0.292303, 0.140535, 0.111656, 0.110372, 0.08504, 0.081616, 0.084385, 0.090681, 0.072641, 0.074887, 0.08286, 0.073962, 0.105289, 0.115976]"
Cc1nn(-c2ccccc2)c(C)c1S(=O)c1ccccc1,"[-0.384342, 0.267256, -0.37249, 0.078639, 0.151484, -0.164068, -0.077322, -0.099171, -0.081858, -0.170598, 0.188042, -0.396211, -0.300272, 0.542307, -0.597856, -0.030432, -0.124128, -0.085122, -0.094044, -0.090346, -0.099137, 0.131336, 0.125807, 0.137561, 0.128975, 0.111457, 0.105607, 0.11065, 0.129325, 0.14032, 0.135232, 0.133742, 0.107654, 0.108273, 0.106934, 0.110548, 0.116249]"
N#CCC(C1CCCC1)n1cc(-c2ncnc3c2=CCN=3)cn1,"[-0.462433, 0.342451, -0.223646, 0.077226, -0.009389, -0.161297, -0.112366, -0.115681, -0.161392, 0.134818, -0.068159, -0.105242, 0.30078, -0.436757, 0.294001, -0.440092, 0.366894, -0.116349, -0.066318, -0.031007, -0.434462, -0.019939, -0.286911, 0.149751, 0.138172, 0.08364, 0.066487, 0.075109, 0.071609, 0.06368, 0.067656, 0.064993, 0.069222, 0.073801, 0.074564, 0.143255, 0.08327, 0.126092, 0.13022, 0.131531, 0.12222]"
CNCCc1cc(N(C)C)c2c(OC)ccc(OC)c2n1,"[-0.17297, -0.394555, 0.025351, -0.227384, 0.284695, -0.329574, 0.202503, -0.078111, -0.227251, -0.218418, -0.14798, 0.191288, -0.245408, -0.12955, -0.201464, -0.206222, 0.179515, -0.199088, -0.123523, 0.116709, -0.394645, 0.063301, 0.089696, 0.092482, 0.236976, 0.038339, 0.070163, 0.092135, 0.094928, 0.122444, 0.087623, 0.106846, 0.111005, 0.095684, 0.086134, 0.11241, 0.101853, 0.085239, 0.081647, 0.130932, 0.126934, 0.093159, 0.088879, 0.087273]"
Cc1cccc(Cl)c1C(=O)N1CCC(OCc2cccnc2)CC1,"[-0.375263, 0.158324, -0.16614, -0.067619, -0.174858, 0.132221, -0.100521, -0.155867, 0.483926, -0.555763, -0.1823, -0.01944, -0.218344, 0.202851, -0.300648, 0.0254, 0.029881, -0.083561, -0.146195, 0.083074, -0.349549, 0.036614, -0.229149, -0.009199, 0.121122, 0.124538, 0.131153, 0.112318, 0.111524, 0.132068, 0.081034, 0.071204, 0.097994, 0.084245, 0.029931, 0.063071, 0.062789, 0.114963, 0.118667, 0.082142, 0.086912, 0.096937, 0.093818, 0.095563, 0.070132]"
Cc1ccccc1CN(C(C)C(=O)O)S(C)(=O)=O,"[-0.375732, 0.108701, -0.169597, -0.093829, -0.105912, -0.107609, -0.002028, -0.051019, -0.34485, 0.057717, -0.381769, 0.620276, -0.518235, -0.553761, 1.222376, -0.529155, -0.570562, -0.581369, 0.120775, 0.10883, 0.12248, 0.101719, 0.096683, 0.103099, 0.110195, 0.097353, 0.079864, 0.09155, 0.125755, 0.132011, 0.121816, 0.421056, 0.181356, 0.184313, 0.177501]"
N#Cc1ccc(S(=O)(=O)Nc2cccc3c2CC(O)C3)cc1,"[-0.419816, 0.270479, 0.074271, -0.096272, -0.067149, -0.088152, 1.159658, -0.562315, -0.572229, -0.547132, 0.196743, -0.199701, -0.086267, -0.172341, 0.087044, -0.031692, -0.217129, 0.289834, -0.594637, -0.252724, -0.062729, -0.096029, 0.140581, 0.135936, 0.319425, 0.101078, 0.105141, 0.110664, 0.091105, 0.111473, 0.017681, 0.383218, 0.102793, 0.095307, 0.133367, 0.140517]"
CC(C(N)=O)N1C(=O)C(C)(C)S(=O)c2ccc(N)cc21,"[-0.382231, 0.045988, 0.575818, -0.688034, -0.574011, -0.206118, 0.47065, -0.497886, 0.031187, -0.364787, -0.374577, 0.498706, -0.581498, -0.180287, -0.058504, -0.245198, 0.336692, -0.650062, -0.310638, 0.195167, 0.136016, 0.117367, 0.124557, 0.108858, 0.338942, 0.354943, 0.132957, 0.11714, 0.134683, 0.120848, 0.129713, 0.129211, 0.122203, 0.123364, 0.328344, 0.324619, 0.115859]"
CCC(CNCc1cc(=O)c2cc(C)ccc2[nH]1)OC,"[-0.318929, -0.151742, 0.169301, -0.052741, -0.396507, -0.063666, 0.265898, -0.395218, 0.424516, -0.575466, -0.109792, -0.153649, 0.141134, -0.367929, -0.132031, -0.194457, 0.201429, -0.316068, -0.263534, -0.127034, 0.096752, 0.10062, 0.102582, 0.075666, 0.071547, 0.029499, 0.076038, 0.064198, 0.249974, 0.093599, 0.089256, 0.143547, 0.111451, 0.115393, 0.119381, 0.114675, 0.112522, 0.120952, 0.276844, 0.07778, 0.10111, 0.073099]"
COC(=O)CSc1cnc(C(C)C)nc1C(=O)O,"[-0.126042, -0.249776, 0.636289, -0.535924, -0.309072, -0.05216, -0.06264, 0.134816, -0.399891, 0.407176, 0.028992, -0.34829, -0.352589, -0.380036, 0.12959, 0.625825, -0.515965, -0.516384, 0.112886, 0.106131, 0.1061, 0.137412, 0.152919, 0.105738, 0.072079, 0.109461, 0.112261, 0.108915, 0.112696, 0.110067, 0.107806, 0.431612]"
CC1CCCCC1N(C)S(=O)(=O)C1CCNCC1,"[-0.367034, 0.029717, -0.151912, -0.123884, -0.113377, -0.191817, 0.107062, -0.299264, -0.207203, 1.108067, -0.582442, -0.591403, -0.119736, -0.171831, 0.017822, -0.445037, 0.027126, -0.183001, 0.099361, 0.105408, 0.107212, 0.048834, 0.069558, 0.069739, 0.06812, 0.065021, 0.067868, 0.063624, 0.080734, 0.08133, 0.05716, 0.106831, 0.11595, 0.094344, 0.102134, 0.093609, 0.086676, 0.061201, 0.069352, 0.238776, 0.065955, 0.068346, 0.089392, 0.081609]"
CSc1oc(C2CC2)nc1C(=O)NC(C)(C)C,"[-0.343181, -0.009677, 0.107533, -0.193168, 0.383638, -0.103298, -0.212698, -0.21341, -0.429038, -0.060027, 0.534498, -0.538639, -0.47073, 0.411574, -0.414965, -0.415332, -0.416491, 0.14599, 0.14487, 0.160612, 0.125252, 0.119963, 0.122273, 0.120042, 0.122096, 0.264147, 0.11618, 0.115664, 0.126308, 0.111512, 0.124676, 0.113623, 0.111526, 0.125079, 0.113601]"
COCC(NC(=O)NC1CC12CCOc1ccccc12)c1ccco1,"[-0.127943, -0.249202, 0.000123, 0.085866, -0.508708, 0.68044, -0.6061, -0.470676, 0.099225, -0.321228, 0.084604, -0.218481, 0.075231, -0.26097, 0.220145, -0.218285, -0.087885, -0.132337, -0.128593, -0.067964, 0.165625, -0.239538, -0.202325, 0.015291, -0.160617, 0.097621, 0.08008, 0.078955, 0.063661, 0.056219, 0.093101, 0.297715, 0.292287, 0.077164, 0.127757, 0.13094, 0.101514, 0.095078, 0.063665, 0.077408, 0.126309, 0.102201, 0.10094, 0.105773, 0.151665, 0.140954, 0.113295]"
O=C(N(O)C)C(Oc1ccc(OCCCC)cc1)C,"[-0.487844, 0.413844, 0.00132, -0.443312, -0.245967, 0.128059, -0.258754, 0.234878, -0.183781, -0.21935, 0.236004, -0.263964, 0.06787, -0.162295, -0.070917, -0.325455, -0.192912, -0.217332, -0.392034, 0.378945, 0.108277, 0.115327, 0.136447, 0.058419, 0.133011, 0.117193, 0.057272, 0.057037, 0.08101, 0.081669, 0.063165, 0.063376, 0.097971, 0.095361, 0.098286, 0.130157, 0.120114, 0.127854, 0.136008, 0.125042]"
S(=O)(=O)(c1ccccc1)c1no[n+]([O-])c1C(=O)N,"[1.045271, -0.528395, -0.529011, -0.107822, -0.072807, -0.086889, -0.054073, -0.087981, -0.076121, -0.000325, -0.159322, -0.005737, 0.417521, -0.347672, -0.089178, 0.598871, -0.52855, -0.686412, 0.121598, 0.11814, 0.112806, 0.118428, 0.126041, 0.362157, 0.339463]"
CC(C(=O)N1CCC(c2cc(N)on2)CC1)c1ccccc1,"[-0.336883, -0.088564, 0.476631, -0.552376, -0.185172, -0.032327, -0.18135, -0.004744, 0.203096, -0.478148, 0.453383, -0.677121, -0.135426, -0.317386, -0.177127, -0.023852, 0.09035, -0.14637, -0.086593, -0.113981, -0.092483, -0.155854, 0.111882, 0.110536, 0.109761, 0.084586, 0.073007, 0.075118, 0.091722, 0.085455, 0.074419, 0.172004, 0.351007, 0.357436, 0.090419, 0.092903, 0.069369, 0.089949, 0.110835, 0.100755, 0.102448, 0.102215, 0.10647]"
NC(=O)c1cc(-c2ccc(Br)cc2)no1,"[-0.691353, 0.568736, -0.555114, 0.089421, -0.251131, 0.1692, 0.035513, -0.087982, -0.134273, 0.119048, -0.128738, -0.132099, -0.098606, -0.233091, -0.04953, 0.343858, 0.368305, 0.171713, 0.117738, 0.130208, 0.128338, 0.11984]"
CCC1CCCCC1NC(=O)CCn1nc(-c2cccs2)oc1=O,"[-0.326123, -0.104228, -0.025471, -0.151501, -0.126246, -0.110621, -0.181209, 0.14446, -0.46707, 0.580488, -0.562357, -0.292227, -0.002038, -0.050523, -0.350566, 0.352214, -0.094296, -0.112696, -0.112271, -0.176094, 0.125276, -0.289695, 0.624321, -0.533182, 0.098071, 0.100322, 0.099025, 0.064382, 0.058435, 0.055088, 0.069148, 0.067871, 0.068622, 0.068214, 0.06604, 0.062145, 0.07715, 0.075541, 0.055205, 0.289992, 0.119645, 0.123392, 0.094364, 0.098704, 0.135294, 0.134754, 0.160253]"
CCC[C@H]1CCC[C@]23CCN(C)[C@H](Cc4ccc(OC)cc42)[C@H]13,"[-0.325224, -0.072606, -0.165563, 0.003064, -0.157214, -0.111105, -0.176439, 0.097512, -0.189286, -0.021991, -0.206561, -0.231299, 0.100422, -0.211926, 0.03649, -0.125794, -0.261775, 0.25697, -0.225089, -0.129696, -0.267136, 0.040001, -0.098797, 0.09332, 0.096384, 0.096658, 0.063809, 0.061828, 0.071805, 0.064704, 0.049467, 0.067496, 0.0664, 0.0674, 0.061761, 0.07271, 0.073267, 0.086539, 0.080328, 0.037626, 0.061613, 0.095027, 0.097983, 0.070842, 0.048293, 0.081827, 0.082621, 0.102639, 0.114821, 0.092047, 0.092567, 0.106949, 0.12102, 0.063291]"
CCOC(=O)[C@@H]1CS[C@@H](COc2ccccc2OC)N1,"[-0.375858, 0.127743, -0.295185, 0.571533, -0.515392, 0.038407, -0.174331, -0.205212, 0.129033, 0.009945, -0.263431, 0.141048, -0.181474, -0.124611, -0.094048, -0.236486, 0.156289, -0.190715, -0.133529, -0.435226, 0.118629, 0.123221, 0.116381, 0.072712, 0.067768, 0.082087, 0.106141, 0.10906, 0.090834, 0.078802, 0.069936, 0.125272, 0.103819, 0.105073, 0.118896, 0.096384, 0.109709, 0.097819, 0.258956]"
COC(=O)C1=C(CC(=O)N2CCCC(C)C2)N=C(C(C)=O)C1C,"[-0.129972, -0.244102, 0.58774, -0.537893, -0.207771, 0.278351, -0.321616, 0.520576, -0.573291, -0.172198, -0.016695, -0.148747, -0.153691, 0.062763, -0.362133, -0.056357, -0.386416, 0.150304, 0.507199, -0.470989, -0.456312, 0.002105, -0.350019, 0.110529, 0.106454, 0.102497, 0.133585, 0.127724, 0.086006, 0.062107, 0.078174, 0.081949, 0.070318, 0.071742, 0.054446, 0.104395, 0.10368, 0.10822, 0.066523, 0.073991, 0.158948, 0.154422, 0.147544, 0.118954, 0.118699, 0.12181, 0.116449]"
CN1CCc2c([nH]c3ccccc23)C1C1=c2ccccc2=NC1O,"[-0.226919, -0.194926, -0.0353, -0.159749, -0.079108, 0.086112, -0.332495, 0.16956, -0.202202, -0.110874, -0.137681, -0.130035, -0.040078, 0.039695, -0.032536, -0.034056, -0.105833, -0.098552, -0.044485, -0.175495, 0.266415, -0.511073, 0.317951, -0.54186, 0.078766, 0.09615, 0.107911, 0.07308, 0.069518, 0.077196, 0.092045, 0.306333, 0.120027, 0.098782, 0.09873, 0.10299, 0.070096, 0.102368, 0.112579, 0.109436, 0.12533, 0.081198, 0.390988]"
C#CCN(CC(C)C(=O)O)c1nnc(COC)s1,"[-0.347563, -0.004848, 0.001197, -0.127311, -0.043199, -0.098325, -0.338562, 0.67659, -0.559216, -0.559521, 0.239827, -0.287858, -0.215365, 0.114685, 0.000763, -0.239016, -0.132271, -0.046667, 0.251548, 0.106351, 0.119382, 0.082972, 0.092496, 0.102267, 0.119238, 0.113811, 0.116545, 0.427351, 0.100636, 0.075055, 0.073828, 0.082232, 0.102945]"
CN(C(=O)OC(C)(C)C)C1CCCN(c2ncccc2O)C1,"[-0.212095, -0.237121, 0.665174, -0.593304, -0.349737, 0.453048, -0.422632, -0.435155, -0.43864, 0.1074, -0.185476, -0.133762, -0.035643, -0.178798, 0.218213, -0.388201, 0.053341, -0.156916, -0.200663, 0.1998, -0.463664, -0.079482, 0.09378, 0.107693, 0.111493, 0.12041, 0.120563, 0.120373, 0.120256, 0.125527, 0.123593, 0.122734, 0.12268, 0.129244, 0.067822, 0.080191, 0.084595, 0.07756, 0.079942, 0.053955, 0.08056, 0.083292, 0.11624, 0.129255, 0.396342, 0.087583, 0.058631]"
C=C[C@H](C(=O)O)N1CCC(NC(=O)OC(C)(C)C)CC1,"[-0.31081, -0.071273, -0.037682, 0.652374, -0.546897, -0.546725, -0.214831, -0.020623, -0.204552, 0.180087, -0.513411, 0.729406, -0.629304, -0.354388, 0.45506, -0.435289, -0.425888, -0.438938, -0.21106, -0.028207, 0.138526, 0.137416, 0.104373, 0.091287, 0.42162, 0.075621, 0.045468, 0.088962, 0.090373, 0.052434, 0.312314, 0.123712, 0.120956, 0.127279, 0.121868, 0.120943, 0.121232, 0.124273, 0.128806, 0.120303, 0.087644, 0.088863, 0.080132, 0.048546]"
NCc1cnn(Cc2ccc(F)cc2)c1C(F)(F)F,"[-0.679584, 0.055258, -0.002932, -0.077319, -0.296735, 0.175343, -0.099873, 0.050159, -0.102093, -0.228747, 0.299536, -0.167507, -0.228868, -0.103277, -0.168676, 0.756467, -0.25495, -0.24864, -0.231595, 0.283889, 0.285099, 0.049399, 0.071894, 0.131889, 0.102418, 0.119151, 0.110475, 0.143433, 0.142048, 0.114337]"
CCC(C)N(CC)c1cnc(C(C)C)nc1C(=O)O,"[-0.317231, -0.144926, 0.166134, -0.388855, -0.247607, 0.02437, -0.350459, 0.066941, 0.074778, -0.377844, 0.386809, 0.033341, -0.351359, -0.348683, -0.417664, 0.09225, 0.644847, -0.532975, -0.517627, 0.102439, 0.100062, 0.099199, 0.068238, 0.075188, 0.048709, 0.109764, 0.11124, 0.112416, 0.046507, 0.071572, 0.112472, 0.104103, 0.107311, 0.098718, 0.069642, 0.107406, 0.109417, 0.105715, 0.109281, 0.108137, 0.104638, 0.423585]"
CC1CCC(C)N(C(=O)Nc2ccccc2N(C)S(C)(=O)=O)C1,"[-0.363466, 0.065303, -0.157046, -0.185062, 0.178021, -0.386567, -0.277763, 0.637586, -0.61307, -0.458493, 0.167236, -0.170658, -0.078155, -0.105915, -0.141903, 0.08953, -0.31222, -0.19651, 1.219947, -0.531185, -0.595737, -0.587851, -0.045292, 0.102987, 0.102315, 0.109421, 0.040584, 0.078443, 0.076129, 0.083282, 0.069001, 0.034684, 0.108839, 0.111276, 0.118352, 0.310182, 0.120666, 0.108265, 0.108191, 0.120594, 0.110852, 0.111284, 0.103585, 0.195771, 0.186804, 0.188543, 0.088575, 0.060645]"
OCc1ccccc1N=c1ssnc1Cl,"[-0.538813, 0.095763, 0.001515, -0.127143, -0.112098, -0.09027, -0.180848, 0.169447, -0.324631, 0.146685, -0.029596, 0.173655, -0.317732, 0.250397, -0.045694, 0.376168, 0.057013, 0.054961, 0.111353, 0.105124, 0.105396, 0.119349]"
S1(=O)(=O)N(C)c2c(cc(C)c(C)c2)N=C2N(CC)C=CC=C12,"[1.138397, -0.572228, -0.566497, -0.270486, -0.193701, 0.092304, 0.156006, -0.236388, 0.093555, -0.360916, 0.094827, -0.364155, -0.239163, -0.464513, 0.329483, -0.041276, 0.018417, -0.350783, 0.06744, -0.223292, -0.001089, -0.247983, 0.114311, 0.098828, 0.120657, 0.115369, 0.112487, 0.115791, 0.113299, 0.112412, 0.113652, 0.117812, 0.113141, 0.078139, 0.089267, 0.108431, 0.117298, 0.120058, 0.112595, 0.133825, 0.134671]"
CCC(C)n1c(=O)n(C)c(=O)c2c1nc(C)n2CC(C)(C)N,"[-0.323038, -0.132118, 0.187563, -0.388057, -0.211434, 0.569219, -0.576719, -0.197954, -0.196462, 0.470616, -0.539152, -0.186072, 0.273554, -0.501372, 0.36423, -0.421893, -0.014307, -0.111562, 0.371755, -0.407884, -0.432016, -0.739555, 0.100394, 0.100137, 0.103907, 0.074833, 0.079273, 0.066604, 0.114004, 0.116556, 0.119968, 0.122649, 0.116665, 0.112824, 0.151999, 0.146421, 0.14109, 0.087162, 0.108019, 0.115163, 0.120986, 0.112829, 0.109756, 0.120875, 0.115796, 0.290809, 0.293938]"
C=CCNc1sc(C(=O)OC)c(N)c1C(=O)OC,"[-0.320112, -0.05758, 0.023372, -0.317619, 0.220815, 0.012449, -0.351423, 0.565043, -0.560779, -0.263154, -0.122707, 0.340281, -0.598335, -0.353068, 0.596581, -0.540516, -0.257505, -0.125682, 0.137324, 0.142447, 0.103973, 0.081623, 0.081005, 0.288384, 0.097732, 0.097931, 0.106236, 0.330788, 0.327986, 0.108559, 0.102446, 0.103505]"
CCn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCCC3)nc12,"[-0.352973, 0.015116, -0.028113, 0.093903, -0.294631, 0.679409, -0.623801, -0.536918, 0.427885, -0.533441, -0.175428, -0.032595, -0.08943, 0.58799, -0.43635, -0.424918, 0.304899, -0.056917, -0.036258, -0.137712, -0.138735, -0.019121, -0.452961, 0.330461, 0.114526, 0.115709, 0.126083, 0.091096, 0.097068, 0.126976, 0.434192, 0.136032, 0.088661, 0.090752, 0.091199, 0.082365, 0.089971, 0.08208, 0.080913, 0.083017]"
CCN(CC)C(=O)C1(C#N)C(c2ccccc2)C1(C)C,"[-0.356702, 0.019315, -0.159828, 0.038425, -0.364137, 0.455946, -0.54724, -0.11076, 0.285828, -0.452287, -0.122914, 0.090809, -0.136361, -0.099875, -0.107169, -0.089234, -0.138644, 0.208992, -0.388778, -0.389818, 0.10739, 0.120067, 0.111681, 0.073493, 0.072164, 0.075778, 0.073728, 0.117066, 0.104909, 0.115402, 0.122653, 0.106613, 0.104219, 0.103723, 0.105571, 0.111628, 0.12531, 0.118692, 0.122982, 0.12358, 0.117439, 0.130342]"
CCC1(CNC(=O)C(O)C(O)c2nc3ccccc3s2)CCCC1,"[-0.323404, -0.129328, 0.11821, -0.038747, -0.374301, 0.503274, -0.550696, 0.06395, -0.540927, 0.143813, -0.562252, 0.171648, -0.388463, 0.183168, -0.157582, -0.097661, -0.098179, -0.125014, -0.022178, 0.020868, -0.177471, -0.12081, -0.11812, -0.178661, 0.096998, 0.097192, 0.103554, 0.072482, 0.066928, 0.075332, 0.082913, 0.302543, 0.076231, 0.35773, 0.071531, 0.37135, 0.125304, 0.108654, 0.110219, 0.120656, 0.075919, 0.07167, 0.065873, 0.0657, 0.064217, 0.066155, 0.074286, 0.075428]"
COC(=O)C(NC(=O)Nc1ccc(C)c(C)c1)C(C)C,"[-0.13137, -0.241241, 0.569115, -0.517925, -0.001516, -0.499868, 0.685111, -0.578175, -0.46939, 0.249881, -0.214459, -0.147318, 0.070708, -0.361224, 0.115967, -0.365365, -0.2863, 0.086906, -0.368544, -0.368247, 0.107007, 0.104364, 0.114485, 0.093012, 0.297408, 0.3104, 0.126615, 0.105968, 0.109902, 0.110401, 0.115553, 0.115969, 0.115506, 0.116122, 0.118283, 0.065404, 0.113484, 0.105146, 0.105847, 0.109964, 0.102162, 0.110249]"
O=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1ccc(Cl)cc1,"[-0.492784, 0.473233, -0.303837, 0.029254, 0.061013, -0.151531, -0.093629, -0.106193, -0.085838, -0.150962, -0.295787, 0.695453, -0.563658, -0.513194, 0.693594, -0.575435, -0.532621, -0.050146, -0.071515, -0.159327, 0.17157, -0.137975, -0.164739, -0.073838, 0.105869, 0.130971, 0.07712, 0.114118, 0.110884, 0.108183, 0.106037, 0.109674, 0.146759, 0.440103, 0.447697, 0.101164, 0.135838, 0.142274, 0.122202]"
CC(C)Cc1cnc2c(c1SCC(N)=O)c(=O)n(C)c(=O)n2C,"[-0.362844, 0.133297, -0.365212, -0.207315, 0.022011, 0.091177, -0.3778, 0.318337, -0.218398, 0.057928, -0.03952, -0.2895, 0.642315, -0.712228, -0.583413, 0.493713, -0.503642, -0.18701, -0.20294, 0.570595, -0.559112, -0.143848, -0.207501, 0.102113, 0.102974, 0.107052, 0.037207, 0.103585, 0.107277, 0.099112, 0.091245, 0.074185, 0.10183, 0.151095, 0.143125, 0.349035, 0.340142, 0.11625, 0.121138, 0.125589, 0.130519, 0.113102, 0.114333]"
COCCn1c(S(=O)Cc2nc(C)cs2)nc(C)c1C,"[-0.132021, -0.263011, 0.041209, -0.069425, -0.026719, 0.083239, 0.565142, -0.57881, -0.318315, 0.217107, -0.408091, 0.284583, -0.388865, -0.295567, 0.052797, -0.472522, 0.160536, -0.370307, 0.086762, -0.381644, 0.082359, 0.097927, 0.074684, 0.072621, 0.068986, 0.092761, 0.099838, 0.158449, 0.148944, 0.130384, 0.130009, 0.129031, 0.168819, 0.13203, 0.117847, 0.117992, 0.125323, 0.126056, 0.139859]"
CN1N=Nc2cc(C(=O)NCCN3CCOCC3)ccc2N(C)C1=O,"[-0.234636, -0.050631, -0.039411, -0.20529, 0.092569, -0.14738, -0.044566, 0.533019, -0.561838, -0.407394, 0.012822, -0.067812, -0.2163, -0.074299, 0.045908, -0.311464, 0.046484, -0.065127, -0.093512, -0.173545, 0.129583, -0.194096, -0.212542, 0.554994, -0.512147, 0.124321, 0.117026, 0.12628, 0.133051, 0.296476, 0.075936, 0.081723, 0.071026, 0.053546, 0.064481, 0.086235, 0.045894, 0.065811, 0.050327, 0.074466, 0.062564, 0.071942, 0.119267, 0.125891, 0.120501, 0.123515, 0.106332]"
CNCc1nc2cccnc2n1-c1ncccc1CN,"[-0.179841, -0.376104, -0.07987, 0.327262, -0.466414, 0.113453, -0.105899, -0.170375, 0.082733, -0.371204, 0.235655, -0.190713, 0.275458, -0.374821, 0.099811, -0.156015, -0.06513, -0.017678, 0.045161, -0.671354, 0.093487, 0.067968, 0.096394, 0.245604, 0.098674, 0.094299, 0.129022, 0.119445, 0.084624, 0.088027, 0.123402, 0.109572, 0.076148, 0.050452, 0.281525, 0.287242]"
O=C1C(C)(C)C/C=C\CCC(O)C(O)CCC1(C)C,"[-0.44405, 0.379475, 0.129518, -0.378909, -0.372418, -0.175016, -0.101156, -0.120986, -0.116794, -0.193357, 0.1811, -0.58003, 0.197969, -0.575868, -0.176728, -0.191343, 0.128468, -0.370665, -0.377077, 0.108888, 0.111111, 0.109108, 0.118479, 0.117581, 0.102426, 0.067973, 0.095135, 0.086941, 0.090309, 0.083098, 0.07386, 0.087147, 0.079081, 0.03636, 0.381874, 0.036966, 0.365152, 0.078965, 0.0914, 0.08553, 0.066895, 0.121945, 0.109775, 0.119536, 0.111737, 0.109728, 0.110872]"
CC(C)N1CCN(C(C)C)C(CC2=NCCN2)C1,"[-0.384644, 0.201593, -0.381173, -0.246939, -0.054659, -0.043156, -0.283405, 0.206828, -0.399418, -0.378701, 0.121806, -0.269282, 0.415519, -0.514606, 0.008924, 0.002142, -0.435585, -0.085452, 0.102835, 0.108019, 0.111751, 0.014416, 0.112152, 0.112774, 0.101794, 0.082813, 0.064574, 0.065428, 0.047924, 0.025753, 0.107141, 0.103236, 0.112959, 0.105852, 0.108183, 0.107703, 0.043974, 0.118657, 0.104776, 0.067915, 0.068642, 0.058796, 0.062318, 0.279216, 0.054081, 0.06653]"
O=C(O)c1cc(F)cc(C(O)(C(=O)O)C(F)(F)F)c1,"[-0.508875, 0.648818, -0.544515, -0.033159, -0.244842, 0.330457, -0.153195, -0.247869, 0.063208, -0.005289, -0.507233, 0.615507, -0.500472, -0.506579, 0.725189, -0.216453, -0.234662, -0.235682, -0.142191, 0.420039, 0.153083, 0.146402, 0.406577, 0.438214, 0.133522]"
C=CC[C@](O)(c1ccc(Cl)cc1)c1nccn1COC,"[-0.344629, 0.000304, -0.213465, 0.249755, -0.538042, 0.005717, -0.103728, -0.154174, 0.155383, -0.150053, -0.15361, -0.106639, 0.171898, -0.432564, -0.032287, -0.128674, -0.054516, 0.129507, -0.254294, -0.134706, 0.13126, 0.133461, 0.098033, 0.083193, 0.103663, 0.374203, 0.116679, 0.127789, 0.12772, 0.100719, 0.120343, 0.13309, 0.082714, 0.065205, 0.108835, 0.091413, 0.090496]"
CCOC(=O)c1cccn1S(=O)(=O)c1ccccc1F,"[-0.36779, 0.131073, -0.294054, 0.542878, -0.528234, -0.02552, -0.145006, -0.182906, -0.003529, -0.182655, 1.152885, -0.516217, -0.540613, -0.225003, -0.047902, -0.104252, -0.02407, -0.218459, 0.317948, -0.138029, 0.0997, 0.119723, 0.11787, 0.072257, 0.059751, 0.148494, 0.141971, 0.128168, 0.120495, 0.119253, 0.117918, 0.153856]"
CN(Cc1cccs1)C(CC#N)c1ccccc1,"[-0.22923, -0.16846, -0.058622, 0.019968, -0.176866, -0.117826, -0.200614, 0.032473, 0.081643, -0.217683, 0.339455, -0.479066, 0.042176, -0.141136, -0.090096, -0.099135, -0.091566, -0.131808, 0.098604, 0.107912, 0.084995, 0.069771, 0.084314, 0.12374, 0.122072, 0.149049, 0.049124, 0.139062, 0.133529, 0.106464, 0.106808, 0.101816, 0.104241, 0.10489]"
CO[C@H]1[C@@H]2CC[C@H]1N(C(=O)c1csc3ccccc13)CCO2,"[-0.138369, -0.236161, 0.090454, 0.140336, -0.199575, -0.178905, 0.060628, -0.184393, 0.497547, -0.558513, -0.078991, -0.184142, 0.0275, 0.0146, -0.136519, -0.094778, -0.106666, -0.121044, 0.036211, -0.064121, 0.036206, -0.31407, 0.104057, 0.086541, 0.089898, 0.058371, 0.039194, 0.08266, 0.088408, 0.088311, 0.087047, 0.077113, 0.163651, 0.119482, 0.107896, 0.105698, 0.103743, 0.08671, 0.08826, 0.069762, 0.045962]"
CCC(=O)C1CCCCN1S(=O)(=O)c1cn(C(C)C)cn1,"[-0.310527, -0.21381, 0.44801, -0.444023, 0.017095, -0.174005, -0.11932, -0.157636, -0.006651, -0.332299, 1.110151, -0.556535, -0.581802, -0.054596, -0.095005, 0.005036, 0.204336, -0.392933, -0.392417, 0.10143, -0.373889, 0.102248, 0.103228, 0.102428, 0.107096, 0.112992, 0.098552, 0.08227, 0.0846, 0.068195, 0.074317, 0.080234, 0.084613, 0.073401, 0.076402, 0.146989, 0.066506, 0.118311, 0.119024, 0.127461, 0.120084, 0.127116, 0.118127, 0.125194]"
CC(O)(c1ccncc1)c1cc(Cl)ccc1Cl,"[-0.439864, 0.33001, -0.57149, 0.047387, -0.188962, 0.100113, -0.361848, 0.101358, -0.185333, -0.011006, -0.180829, 0.155143, -0.138805, -0.142182, -0.135719, 0.113532, -0.096117, 0.136599, 0.134684, 0.136091, 0.388846, 0.12005, 0.084374, 0.083645, 0.115886, 0.130809, 0.137634, 0.135995]"
O=C(O)c1ccccc1Nc1ccc2ccccc2c1S(=O)(=O)O,"[-0.543518, 0.64958, -0.54958, -0.180078, -0.068256, -0.137106, -0.047438, -0.199307, 0.249767, -0.380663, 0.271961, -0.180111, -0.08296, 0.048387, -0.139076, -0.103152, -0.076706, -0.15293, 0.093445, -0.294211, 1.285419, -0.570222, -0.59209, -0.63435, 0.4218, 0.11887, 0.11192, 0.111664, 0.123634, 0.300821, 0.127988, 0.121661, 0.112158, 0.10844, 0.11057, 0.111625, 0.452043]"
C=CCN[C@@H](c1c(C)nn(-c2ccccc2)c1C)C(F)(F)F,"[-0.34569, -0.044438, 0.022207, -0.436889, -0.02478, -0.21053, 0.215499, -0.380444, -0.383667, 0.072879, 0.152845, -0.160017, -0.078717, -0.105086, -0.083252, -0.17037, 0.157787, -0.389658, 0.719597, -0.237625, -0.254722, -0.257338, 0.137114, 0.133702, 0.098963, 0.055437, 0.078377, 0.241201, 0.107034, 0.127436, 0.124545, 0.137143, 0.124399, 0.110887, 0.107903, 0.109762, 0.125395, 0.137936, 0.129008, 0.136167]"
CC(C(=O)N1CCCCC1)(C(F)(F)F)C(F)(F)F,"[-0.353548, -0.269225, 0.457036, -0.547061, -0.149674, -0.019934, -0.147389, -0.122595, -0.148494, -0.009737, 0.756947, -0.23517, -0.234934, -0.229881, 0.769938, -0.228134, -0.246485, -0.239929, 0.138805, 0.143823, 0.131602, 0.071254, 0.074228, 0.088315, 0.080491, 0.068653, 0.070816, 0.088815, 0.077402, 0.089865, 0.0742]"
CNC(C)(C)CN1CCN(S(C)(=O)=O)CC1,"[-0.17686, -0.4474, 0.312862, -0.39537, -0.405528, -0.131392, -0.169346, -0.063851, -0.035921, -0.322712, 1.218868, -0.522746, -0.595955, -0.592331, -0.038166, -0.058336, 0.094563, 0.069233, 0.090753, 0.237508, 0.111408, 0.112402, 0.106575, 0.108807, 0.108967, 0.10637, 0.068771, 0.066147, 0.080693, 0.054023, 0.087878, 0.076522, 0.183611, 0.179604, 0.184238, 0.086501, 0.064241, 0.06258, 0.082787]"
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)C[C@@H]12,"[-0.131711, -0.221663, 0.258916, -0.257873, -0.118516, -0.014593, 0.086727, -0.287043, -0.159501, -0.150953, -0.02558, -0.024258, -0.150224, -0.185851, 0.16141, -0.390649, -0.187255, 0.682045, -0.573311, -0.566878, -0.188371, -0.052329, 0.09443, 0.094057, 0.107433, 0.116518, 0.099322, 0.126644, 0.081804, 0.082464, 0.076964, 0.072955, 0.067035, 0.054502, 0.077698, 0.069798, 0.074407, 0.076223, 0.116196, 0.117521, 0.113879, 0.11278, 0.423441, 0.086601, 0.095367, 0.059421]"
CN1CCN(C(=O)c2c(N)oc3cccnc23)CC1,"[-0.230521, -0.183526, -0.053961, -0.055451, -0.195034, 0.511156, -0.578807, -0.374098, 0.48372, -0.624149, -0.225629, 0.15122, -0.14764, -0.167741, 0.0653, -0.34986, 0.159453, -0.040509, -0.053144, 0.095877, 0.100495, 0.074303, 0.081548, 0.047664, 0.075953, 0.081494, 0.356112, 0.36141, 0.139693, 0.118329, 0.082956, 0.089431, 0.074685, 0.077118, 0.05215]"
COc1ccc([S@@](O)=NC2CC2)c(OC)c1C,"[-0.134194, -0.19032, 0.22661, -0.2512, -0.058028, -0.166619, 0.630016, -0.609698, -0.616826, 0.160234, -0.24744, -0.272422, 0.190296, -0.244318, -0.123166, -0.049236, -0.344, 0.099867, 0.099207, 0.111085, 0.126779, 0.11073, 0.4103, 0.048228, 0.116209, 0.106376, 0.113408, 0.10648, 0.090577, 0.09238, 0.105819, 0.120557, 0.122547, 0.119762]"
CC(=O)Nc1ccc(OC(=O)C(c2ccccc2)n2cccn2)cc1,"[-0.477056, 0.645247, -0.605337, -0.455278, 0.218971, -0.163192, -0.177303, 0.248595, -0.286016, 0.5798, -0.488956, -0.087963, 0.057005, -0.127845, -0.084475, -0.097363, -0.08205, -0.141654, 0.153785, -0.076607, -0.238046, -0.008211, -0.339428, -0.177549, -0.16616, 0.155876, 0.15458, 0.139516, 0.324238, 0.126379, 0.136012, 0.12534, 0.114398, 0.106519, 0.107867, 0.10678, 0.11222, 0.133276, 0.14091, 0.119247, 0.143733, 0.130194]"
COc1ccc(C2Nc3ccc(OC)cc3SC(=O)C2O)cc1,"[-0.130174, -0.219672, 0.261403, -0.240056, -0.107422, 0.029701, 0.076182, -0.450561, 0.155325, -0.155541, -0.225978, 0.251608, -0.213075, -0.133905, -0.242995, 0.0086, -0.09199, 0.356207, -0.416066, 0.105851, -0.527821, -0.114496, -0.210851, 0.095473, 0.095953, 0.10989, 0.118362, 0.111534, 0.069276, 0.263101, 0.123642, 0.120984, 0.095753, 0.110821, 0.096244, 0.139775, 0.071568, 0.37716, 0.107827, 0.128362]"
O=C1N(c2ccccc2)C(N=COCC)=C(C#N)[C@H]2N1CCC2,"[-0.564695, 0.592577, -0.256979, 0.198803, -0.164768, -0.08516, -0.099272, -0.085794, -0.15095, 0.337286, -0.443202, 0.31775, -0.211397, 0.120767, -0.36787, -0.245975, 0.297162, -0.497155, 0.158005, -0.239014, -0.007112, -0.137198, -0.184382, 0.126335, 0.106689, 0.105593, 0.107733, 0.12829, 0.099843, 0.064907, 0.072548, 0.118442, 0.117287, 0.118975, 0.051847, 0.087922, 0.067563, 0.083584, 0.079737, 0.088408, 0.092869]"
C#CC(C)NCCc1cccc(OC(=O)N(C)C)c1,"[-0.384691, -0.025164, 0.224777, -0.377362, -0.464707, 0.02445, -0.212712, 0.134932, -0.178894, -0.069804, -0.215306, 0.277926, -0.308887, 0.660142, -0.586763, -0.155298, -0.213725, -0.216339, -0.269521, 0.245064, 0.064679, 0.125215, 0.116008, 0.122167, 0.251493, 0.062809, 0.064118, 0.084083, 0.089066, 0.106578, 0.107297, 0.133465, 0.107085, 0.119813, 0.100446, 0.112424, 0.097921, 0.111913, 0.135302]"
O=C1O/C(=C/C2=C(C#N)C(=O)OC(C)(C)C2)c2c1cccc2,"[-0.470445, 0.573676, -0.281412, 0.236837, -0.264629, 0.224089, -0.199006, 0.296385, -0.416765, 0.590545, -0.508128, -0.319858, 0.399034, -0.43885, -0.426609, -0.302235, -0.003186, -0.10069, -0.060878, -0.081372, -0.053958, -0.090548, 0.161702, 0.122672, 0.135105, 0.136933, 0.127895, 0.133349, 0.130881, 0.139845, 0.138016, 0.12855, 0.118966, 0.116804, 0.107286]"
Cc1c(N=C2N(C(N)=O)C[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl,"[-0.359289, 0.023882, 0.228663, -0.488971, 0.448145, -0.306644, 0.721911, -0.739654, -0.590005, -0.050493, 0.059243, 0.229416, -0.556724, -0.209001, -0.005811, -0.221236, -0.194715, -0.09075, -0.040942, 0.27792, -0.461485, 0.07403, -0.087688, 0.116288, 0.115548, 0.132494, 0.372311, 0.358469, 0.075656, 0.087405, 0.056237, 0.033277, 0.378531, 0.106197, 0.097539, 0.082944, 0.066223, 0.131204, 0.129877]"
CC(C)n1c(=O)[nH]c2c(-c3ccccn3)nsc2c1=O,"[-0.397475, 0.242407, -0.397251, -0.277207, 0.641645, -0.577517, -0.395737, 0.186803, 0.114309, 0.196973, -0.151269, -0.031986, -0.141586, 0.095804, -0.334779, -0.352337, 0.2494, -0.255224, 0.527276, -0.50087, 0.120408, 0.11464, 0.121804, 0.065107, 0.121249, 0.114368, 0.120685, 0.312304, 0.127678, 0.120294, 0.125489, 0.094594]"
Cc1cc(N2CCC(N3CCCC3)C2)ccc1CO,"[-0.36742, 0.140858, -0.283658, 0.191844, -0.154627, -0.01278, -0.200267, 0.109402, -0.257373, -0.02463, -0.14284, -0.146484, -0.02767, -0.085875, -0.22779, -0.127313, -0.069288, 0.101456, -0.563006, 0.11505, 0.113805, 0.117497, 0.106084, 0.066681, 0.055487, 0.091464, 0.089242, 0.048908, 0.051958, 0.068084, 0.072243, 0.069855, 0.06558, 0.074267, 0.050884, 0.071354, 0.069406, 0.064596, 0.109748, 0.103356, 0.04471, 0.058479, 0.368722]"
BrC1=C[C@@H]2[C@H](C1=O)[C@]1(Br)C(=O)[C@H]2C=C1,"[-0.067357, -0.034049, -0.08218, -0.004284, -0.173892, 0.428517, -0.433957, 0.056477, -0.115429, 0.423767, -0.392187, -0.122104, -0.101293, -0.161529, 0.146638, 0.099783, 0.13101, 0.120206, 0.137387, 0.144477]"
Cc1ccc(-c2n[nH]c(=O)c(Cc3ccco3)n2)cc1,"[-0.379985, 0.169031, -0.161099, -0.108521, -0.009781, 0.28267, -0.243499, -0.171426, 0.43083, -0.53472, 0.207938, -0.262353, 0.231565, -0.261609, -0.201135, 0.013271, -0.16139, -0.352728, -0.110243, -0.161464, 0.120556, 0.121338, 0.117896, 0.110526, 0.100725, 0.31746, 0.137239, 0.130184, 0.153612, 0.141719, 0.116039, 0.103406, 0.113947]"
CSc1ccc(OC2CC2)c(I)n1,"[-0.33859, -0.086974, 0.188084, -0.152589, -0.15751, 0.186493, -0.236066, 0.163168, -0.271527, -0.25728, 0.101408, -0.091554, -0.32354, 0.154174, 0.135513, 0.136071, 0.132321, 0.134962, 0.072912, 0.132726, 0.124999, 0.119683, 0.133119]"
CN1CCN(Cc2cnc(Cl)s2)C(=NC#N)C1=O,"[-0.220428, -0.072459, -0.058069, -0.05855, -0.100803, -0.051313, -0.032488, -0.012677, -0.354954, 0.197138, -0.042304, 0.07325, 0.263552, -0.401524, 0.444065, -0.570739, 0.389978, -0.488288, 0.112887, 0.111718, 0.131292, 0.104934, 0.08528, 0.088301, 0.105479, 0.114495, 0.111946, 0.130282]"
CC(=O)NC(NCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F,"[-0.481773, 0.637013, -0.541074, -0.471371, 0.049499, -0.443067, -0.020548, 0.056651, -0.106584, -0.226154, 0.301419, -0.167988, -0.227696, -0.111428, 0.694222, -0.215663, -0.219665, -0.229915, 0.693175, -0.238494, -0.219532, -0.22088, 0.160045, 0.158347, 0.1421, 0.3067, 0.276014, 0.086778, 0.061924, 0.119132, 0.140312, 0.142701, 0.115799]"
COc1ccc2nc(S(=O)(=O)Cc3[nH]cc(C)c(=O)c3C)[nH]c2c1,"[-0.133522, -0.209854, 0.27563, -0.244642, -0.114231, 0.117708, -0.415146, 0.136491, 1.067128, -0.534258, -0.58145, -0.366763, 0.196268, -0.284486, 0.009455, -0.04212, -0.345949, 0.338771, -0.54, -0.070431, -0.347872, -0.299063, 0.183535, -0.325038, 0.098685, 0.111048, 0.099449, 0.125752, 0.129752, 0.162999, 0.17051, 0.311225, 0.114214, 0.112819, 0.119238, 0.118432, 0.126532, 0.118542, 0.119046, 0.335083, 0.156515]"
N#Cc1cccc(C2(C(=O)C3(c4cccc(C#N)c4)CC3)CC2)c1,"[-0.442869, 0.276193, 0.056261, -0.109696, -0.081632, -0.117045, 0.078385, -0.009421, 0.41652, -0.438933, -0.007659, 0.077015, -0.113735, -0.08206, -0.113863, 0.056169, 0.277931, -0.444248, -0.145626, -0.232202, -0.230182, -0.22848, -0.233742, -0.147195, 0.123888, 0.116986, 0.116614, 0.112962, 0.118414, 0.127288, 0.132128, 0.117978, 0.111604, 0.123444, 0.126533, 0.125454, 0.123241, 0.118881, 0.111447, 0.133254]"
O=S(=O)(C=Cc1ccccc1)NCC#CCOc1cccnc1,"[-0.593685, 1.212704, -0.581064, -0.326529, -0.016938, 0.088902, -0.133414, -0.096529, -0.090566, -0.095238, -0.135471, -0.559899, 0.093908, -0.100689, -0.133008, 0.109863, -0.237813, 0.215257, -0.163359, -0.119863, 0.053855, -0.311217, -0.068272, 0.165915, 0.126433, 0.113009, 0.110056, 0.108105, 0.110326, 0.114087, 0.322056, 0.104745, 0.086219, 0.092101, 0.093177, 0.140762, 0.119811, 0.083696, 0.098568]"
NCc1c(-n2ccc(C3CC3)n2)nc2ccccn12,"[-0.688184, 0.020262, -0.041941, 0.173183, 0.139561, -0.072774, -0.286184, 0.193543, -0.055161, -0.231425, -0.229451, -0.383713, -0.549188, 0.297746, -0.193187, -0.07206, -0.166903, 0.00153, 0.014928, 0.279942, 0.291026, 0.091226, 0.084785, 0.141068, 0.153995, 0.096591, 0.11471, 0.114328, 0.114282, 0.116279, 0.145418, 0.125655, 0.13655, 0.12356]"
Cc1cc(C)c2nc(Nc3nc(C)cc(=O)[nH]3)nc(C)c2c1,"[-0.373271, 0.160485, -0.195038, 0.097109, -0.364188, 0.186681, -0.48246, 0.530965, -0.433475, 0.567173, -0.567444, 0.395877, -0.404228, -0.446007, 0.59018, -0.587804, -0.43582, -0.465395, 0.359609, -0.416423, -0.087968, -0.1947, 0.121198, 0.119987, 0.120642, 0.120242, 0.120272, 0.119437, 0.119707, 0.334391, 0.134419, 0.134739, 0.129585, 0.152293, 0.302893, 0.141209, 0.143499, 0.143285, 0.108346]"
CCC(C)Cc1nc(CC(F)(F)F)n(CC(=O)O)n1,"[-0.325994, -0.113662, 0.094137, -0.366026, -0.239538, 0.351943, -0.502801, 0.303555, -0.434019, 0.803088, -0.25827, -0.255826, -0.247273, 0.101271, -0.198318, 0.681652, -0.529881, -0.537119, -0.391412, 0.099104, 0.100919, 0.0988, 0.06536, 0.062865, 0.041884, 0.103513, 0.105469, 0.104548, 0.104005, 0.108468, 0.181264, 0.168173, 0.149531, 0.14168, 0.428911]"
O=C(O)C(Cc1ccccc1)n1sc2ccccc2c1=O,"[-0.536555, 0.634023, -0.536782, 0.007687, -0.210763, 0.098603, -0.153195, -0.089544, -0.10379, -0.089426, -0.146821, -0.209893, 0.101702, 0.024321, -0.134767, -0.065302, -0.113742, -0.072685, -0.088157, 0.473876, -0.543208, 0.424727, 0.123701, 0.11186, 0.110901, 0.103288, 0.102837, 0.104929, 0.105515, 0.100879, 0.123829, 0.111938, 0.110146, 0.119867]"
COc1ncc(Br)c(N2CCCCC2)n1,"[-0.129935, -0.221772, 0.56042, -0.441039, 0.127339, -0.094365, -0.073114, 0.346622, -0.246393, -0.01639, -0.142772, -0.120088, -0.145485, -0.017297, -0.488208, 0.113688, 0.103752, 0.10394, 0.108499, 0.036443, 0.077888, 0.075432, 0.076056, 0.070497, 0.068194, 0.07649, 0.076696, 0.078612, 0.03629]"
CC1CCCN(S(=O)(=O)N2C(C)CC2(C)C)C1,"[-0.360278, 0.051942, -0.153185, -0.138786, -0.002964, -0.323621, 1.175584, -0.569167, -0.586047, -0.418608, 0.220449, -0.390661, -0.276539, 0.363113, -0.424876, -0.418803, -0.044185, 0.107368, 0.104802, 0.100538, 0.040454, 0.072138, 0.069318, 0.087222, 0.080162, 0.05581, 0.07255, 0.050933, 0.118007, 0.116519, 0.1153, 0.110233, 0.108877, 0.124767, 0.12225, 0.123767, 0.116515, 0.12221, 0.117813, 0.075628, 0.083451]"
O=c1on(C(=O)N2C(C)CCC2C)c(C)c1C(C)C,"[-0.51458, 0.520949, -0.21133, -0.118302, 0.556153, -0.538607, -0.244696, 0.181166, -0.397621, -0.174397, -0.179304, 0.194066, -0.396552, 0.213069, -0.385266, -0.214358, 0.141876, -0.362118, -0.362301, 0.042694, 0.122194, 0.122937, 0.112298, 0.08119, 0.095639, 0.095275, 0.082415, 0.053526, 0.118913, 0.11923, 0.113539, 0.146037, 0.136919, 0.145511, 0.061766, 0.109534, 0.109241, 0.102648, 0.109458, 0.107571, 0.103616]"
Cc1cc(N)n(-c2ccc(Oc3ccccc3)cc2S(=O)(=O)O)n1,"[-0.378128, 0.284872, -0.450105, 0.347147, -0.677319, -0.013273, 0.154213, -0.125077, -0.159217, 0.258672, -0.246672, 0.259789, -0.221869, -0.064369, -0.133016, -0.068407, -0.214751, -0.170102, -0.14383, 1.279418, -0.578968, -0.594204, -0.636153, -0.390798, 0.125698, 0.126075, 0.127615, 0.15918, 0.344024, 0.322221, 0.135901, 0.137799, 0.127065, 0.108988, 0.106749, 0.104788, 0.135864, 0.1556, 0.46458]"
COC(=O)CSc1nc(NC(C)=O)nc(C)c1Br,"[-0.127073, -0.253046, 0.636449, -0.526566, -0.294415, -0.034313, 0.215342, -0.460761, 0.552413, -0.461198, 0.655947, -0.48983, -0.5308, -0.450226, 0.343689, -0.406724, -0.124057, -0.05885, 0.106811, 0.107193, 0.113933, 0.145525, 0.143808, 0.31847, 0.158251, 0.156242, 0.14351, 0.138332, 0.137358, 0.144584]"
CCc1nc(CS(=O)(=O)c2ccccc2)sc1C(C)N,"[-0.32022, -0.123202, 0.170877, -0.394847, 0.19531, -0.362225, 1.102942, -0.592892, -0.585489, -0.11634, -0.086841, -0.088236, -0.064841, -0.084658, -0.063704, 0.005822, -0.122532, 0.246662, -0.385068, -0.722773, 0.102328, 0.103904, 0.108038, 0.092871, 0.079422, 0.175377, 0.168444, 0.11953, 0.115562, 0.109424, 0.112553, 0.120025, 0.054732, 0.117498, 0.115679, 0.115957, 0.293148, 0.287761]"
CC(C)Nc1cccc(F)c1NC1CCN(C)C1=O,"[-0.392762, 0.269625, -0.397918, -0.410933, 0.201276, -0.243479, -0.058473, -0.301863, 0.2195, -0.157334, -0.033155, -0.417087, 0.062415, -0.200907, -0.026334, -0.100657, -0.212692, 0.433737, -0.543802, 0.109562, 0.111699, 0.113972, 0.046394, 0.111411, 0.112097, 0.108564, 0.246703, 0.102143, 0.102765, 0.132109, 0.271151, 0.084817, 0.098063, 0.096253, 0.067793, 0.07207, 0.10463, 0.101797, 0.116847]"
S=c1[nH]c(N)nc2n([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)ccc12,"[-0.536132, 0.30238, -0.375919, 0.604232, -0.692768, -0.542991, 0.290789, -0.112448, 0.238123, -0.323579, 0.097867, 0.043078, -0.538005, 0.146574, -0.546262, 0.097886, -0.542861, -0.048811, -0.203948, -0.139896, 0.327757, 0.353614, 0.350908, 0.060964, 0.073509, 0.051513, 0.082407, 0.365844, 0.058502, 0.376494, 0.067949, 0.35388, 0.120986, 0.138363]"
S(=O)(=O)(Cc1ccc(Oc2ccc(NC(=O)C)cc2)cc1)C,"[1.19085, -0.624372, -0.612277, -0.35466, 0.080557, -0.115511, -0.201996, 0.268322, -0.25026, 0.245781, -0.19086, -0.163556, 0.21132, -0.454235, 0.645628, -0.599162, -0.478153, -0.165336, -0.188186, -0.222718, -0.116436, -0.522897, 0.147442, 0.159848, 0.119534, 0.135004, 0.138616, 0.125063, 0.312757, 0.139627, 0.154291, 0.15429, 0.128035, 0.128733, 0.126527, 0.111601, 0.167136, 0.190064, 0.179591]"
Cc1nc(=O)[nH]c(NCCO)c1C(=O)NCCO,"[-0.415314, 0.396348, -0.578475, 0.702186, -0.593592, -0.456478, 0.44264, -0.365243, -0.026332, 0.097341, -0.544449, -0.393238, 0.549968, -0.571975, -0.410297, -0.022872, 0.087363, -0.556671, 0.127401, 0.145029, 0.140164, 0.331617, 0.29327, 0.072018, 0.079777, 0.060802, 0.075225, 0.378111, 0.29529, 0.077182, 0.084064, 0.068994, 0.049937, 0.38021]"
S(=O)(=O)(N1c2c(cccc2)-c2n[nH]cc2C1C)c1ncccc1,"[1.080777, -0.525491, -0.53529, -0.345847, 0.159769, -0.019718, -0.109932, -0.114349, -0.085003, -0.170929, 0.103967, -0.313845, -0.096995, -0.075462, -0.104694, 0.173216, -0.379807, 0.061752, -0.312526, 0.113717, -0.126312, -0.028245, -0.128296, 0.111578, 0.10806, 0.106663, 0.10684, 0.307431, 0.136189, 0.081942, 0.11959, 0.117306, 0.112226, 0.095517, 0.128127, 0.126572, 0.121503]"
O=C1CC[C@@]2(O)[C@@H](NCC3CC3)Cc3ccc(O)c4c3[C@H]2[C@H]1O4,"[-0.467132, 0.460354, -0.244848, -0.184392, 0.281211, -0.565079, 0.06751, -0.447512, 0.009646, -0.018711, -0.238577, -0.248398, -0.198095, 0.061076, -0.159871, -0.245569, 0.216341, -0.476316, 0.107407, -0.087397, -0.142144, 0.074932, -0.244683, 0.113764, 0.123474, 0.097361, 0.10447, 0.376361, 0.029182, 0.231086, 0.035157, 0.065698, 0.07813, 0.108187, 0.110957, 0.1073, 0.111017, 0.092053, 0.08859, 0.110294, 0.125727, 0.395432, 0.087377, 0.09863]"
CC1(C)NC(C)(C)c2cc(-c3nc4c(C(N)=O)cccc4[nH]3)ncc21,"[-0.410346, 0.322638, -0.412315, -0.521912, 0.313223, -0.411241, -0.407287, 0.04302, -0.176662, 0.149798, 0.296309, -0.456736, 0.12636, -0.113884, 0.603247, -0.678302, -0.60888, -0.105646, -0.099124, -0.171278, 0.147976, -0.332878, -0.36383, 0.067116, -0.042842, 0.114992, 0.122363, 0.120787, 0.118257, 0.109563, 0.118081, 0.255386, 0.116592, 0.124399, 0.123983, 0.112598, 0.118211, 0.118522, 0.126549, 0.346096, 0.315107, 0.116105, 0.108873, 0.12817, 0.336968, 0.091874]"
COc1ccc(C(=C(CC(=O)O)C(=O)O)c2ccc(OC)cc2)cc1,"[-0.132171, -0.215022, 0.261208, -0.241237, -0.105049, 0.024044, 0.016658, -0.103763, -0.29384, 0.709212, -0.548053, -0.55764, 0.665219, -0.554817, -0.541764, 0.029985, -0.103293, -0.243605, 0.260099, -0.216435, -0.130876, -0.212909, -0.1084, -0.101464, -0.213911, 0.096047, 0.109223, 0.096348, 0.120711, 0.112779, 0.136953, 0.135993, 0.41998, 0.420063, 0.111204, 0.120413, 0.095436, 0.095884, 0.109235, 0.128458, 0.110383, 0.108985, 0.129729]"
Cc1sc2ncnc(SCCC#N)c2c1-c1ccccc1,"[-0.355547, 0.07316, 0.005868, 0.185068, -0.402936, 0.260148, -0.398008, 0.21521, -0.049189, -0.141256, -0.149849, 0.341627, -0.475635, -0.101748, -0.052104, 0.082386, -0.139287, -0.091527, -0.097255, -0.09427, -0.139457, 0.132787, 0.134513, 0.132974, 0.085043, 0.11488, 0.114562, 0.135681, 0.135763, 0.110391, 0.105193, 0.105209, 0.107388, 0.110218]"
Cc1cc(C)c(C(=O)CCN2CCNCC2)c(C)c1Br,"[-0.373272, 0.131362, -0.223297, 0.147129, -0.377684, -0.155643, 0.485564, -0.459311, -0.300031, -0.019837, -0.21054, -0.057708, -0.016362, -0.432689, -0.005806, -0.061918, 0.103739, -0.372029, -0.022705, -0.113721, 0.121139, 0.120068, 0.124966, 0.117697, 0.119685, 0.124581, 0.125782, 0.122149, 0.118962, 0.053577, 0.075071, 0.070831, 0.060261, 0.065158, 0.056521, 0.234044, 0.065941, 0.058369, 0.071511, 0.050068, 0.127273, 0.123971, 0.127134]"
CCC(=O)NC(Nc1ncccn1)(C(F)(F)F)C(F)(F)F,"[-0.308046, -0.217808, 0.59651, -0.506046, -0.493979, 0.076448, -0.449568, 0.525792, -0.456901, 0.165686, -0.250671, 0.162388, -0.416079, 0.704943, -0.225518, -0.210867, -0.242799, 0.688318, -0.211006, -0.229198, -0.217779, 0.109272, 0.106477, 0.107465, 0.112555, 0.119108, 0.31454, 0.323233, 0.092564, 0.131837, 0.099129]"
CC(=O)Nc1c(=O)[nH]n2c(=O)cc(-c3cccc(Cl)c3)[nH]c12,"[-0.488162, 0.623687, -0.566143, -0.356979, -0.10812, 0.448872, -0.561359, -0.328866, -0.055309, 0.521455, -0.532279, -0.40753, 0.265701, 0.046506, -0.133589, -0.058334, -0.155705, 0.168506, -0.131155, -0.188367, -0.323859, 0.233051, 0.157572, 0.145002, 0.15753, 0.312832, 0.3359, 0.165553, 0.117202, 0.114137, 0.132209, 0.136687, 0.313354]"
Cc1c(C(C)(C)O)cnn1-c1ccccc1Cl,"[-0.389688, 0.140097, -0.152651, 0.435633, -0.439742, -0.439352, -0.587244, -0.032478, -0.336559, 0.067426, 0.088267, -0.139129, -0.090809, -0.072077, -0.154071, 0.081957, -0.089302, 0.132782, 0.122235, 0.13112, 0.12124, 0.119367, 0.118147, 0.124533, 0.121304, 0.118094, 0.38453, 0.123451, 0.135151, 0.113802, 0.11424, 0.129724]"
CC(=O)c1ncc(C(F)(F)F)cc1S(=O)(=O)c1ccccc1,"[-0.470974, 0.479202, -0.431403, 0.140122, -0.304363, 0.129467, -0.159328, 0.768205, -0.249786, -0.252333, -0.236916, -0.011648, -0.1471, 1.044491, -0.547726, -0.566457, -0.122297, -0.062002, -0.082789, -0.057617, -0.08938, -0.079575, 0.146475, 0.151475, 0.157717, 0.10904, 0.140635, 0.129787, 0.119791, 0.114221, 0.117596, 0.12347]"
CCCN(CCC)C1CCn2ncc(Cl)c2C1,"[-0.322727, -0.097529, -0.031591, -0.222684, -0.035834, -0.09967, -0.326284, 0.122275, -0.207458, -0.036641, 0.12972, -0.334393, -0.084673, -0.033265, -0.096768, 0.075291, -0.239498, 0.091971, 0.096399, 0.096942, 0.070352, 0.064196, 0.065244, 0.041799, 0.067609, 0.050418, 0.067199, 0.068774, 0.098049, 0.098843, 0.098476, 0.051832, 0.101036, 0.091349, 0.082517, 0.096756, 0.137023, 0.103553, 0.101389]"
Cc1cc2c(c(C)c1Cl)C(=O)CC(C)(C(=O)O)O2,"[-0.376472, 0.162423, -0.284863, 0.283205, -0.239781, 0.147011, -0.373039, -0.01473, -0.117236, 0.489658, -0.488036, -0.350306, 0.234993, -0.423188, 0.618551, -0.549738, -0.535709, -0.272676, 0.12803, 0.128109, 0.133755, 0.151723, 0.133329, 0.10952, 0.134827, 0.141647, 0.148236, 0.146625, 0.144737, 0.140743, 0.448652]"
CC(C)(C(=O)O)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1,"[-0.361646, -0.031123, -0.363229, 0.661818, -0.539117, -0.534484, 0.591058, -0.502977, -0.267581, 0.285772, -0.202439, -0.061502, -0.058056, 0.402868, -0.471497, -0.016834, -0.119454, -0.093487, -0.088638, -0.092782, -0.112918, -0.070612, -0.200793, 0.128823, 0.125381, 0.127186, 0.127445, 0.128269, 0.121799, 0.427889, 0.142775, 0.117711, 0.111349, 0.108762, 0.103763, 0.107945, 0.11532, 0.110196, 0.143038]"
CC(C)(C)OC(=O)N1CCN(c2cccc(O)c2N)CC1,"[-0.439594, 0.455731, -0.423325, -0.440131, -0.356493, 0.664158, -0.601263, -0.23399, -0.035702, -0.038419, -0.213624, 0.067722, -0.210387, -0.107046, -0.259652, 0.215664, -0.498281, 0.107048, -0.629032, -0.042697, -0.038567, 0.121912, 0.129079, 0.122009, 0.121313, 0.120506, 0.120607, 0.126746, 0.128507, 0.122899, 0.072406, 0.097977, 0.07484, 0.061429, 0.105959, 0.101995, 0.122419, 0.40656, 0.296716, 0.306541, 0.089452, 0.062497, 0.065465, 0.080047]"
COc1cc(OC)c2c(C)c(CC(=O)n3ccnc3)c(=O)oc2c1,"[-0.130851, -0.194084, 0.331597, -0.414637, 0.291849, -0.165587, -0.133867, -0.226181, 0.199009, -0.372029, -0.155875, -0.2874, 0.564176, -0.474201, -0.098152, -0.109345, -0.027841, -0.383251, 0.130409, 0.551224, -0.541905, -0.247285, 0.299294, -0.382111, 0.114507, 0.102058, 0.10182, 0.126701, 0.104765, 0.10406, 0.114319, 0.133444, 0.13878, 0.111977, 0.139087, 0.139012, 0.133767, 0.124444, 0.124453, 0.16385]"
CC(C)CC(N)C(=O)NC(C)(C)P(=O)(O)O,"[-0.368431, 0.135513, -0.362064, -0.206669, 0.093094, -0.684854, 0.52504, -0.626192, -0.451443, 0.130431, -0.396998, -0.38611, 1.285131, -0.797185, -0.672108, -0.675529, 0.102992, 0.101446, 0.106318, 0.040729, 0.099406, 0.103674, 0.089391, 0.08177, 0.096156, 0.049861, 0.287161, 0.295919, 0.30231, 0.1308, 0.128434, 0.130939, 0.120918, 0.128288, 0.133922, 0.463876, 0.464064]"
NCC1(C(=O)O)CCCN(Cc2ccccc2)CC1,"[-0.679565, 0.034991, -0.00653, 0.648101, -0.557048, -0.542918, -0.165102, -0.139795, -0.030918, -0.184237, -0.088783, 0.080525, -0.148511, -0.098717, -0.109787, -0.097527, -0.148371, -0.01567, -0.185049, 0.270637, 0.283272, 0.037669, 0.067359, 0.417889, 0.073163, 0.076742, 0.071683, 0.074096, 0.06658, 0.056853, 0.07297, 0.076269, 0.102772, 0.103507, 0.103714, 0.101036, 0.103625, 0.044005, 0.054884, 0.089762, 0.086428]"
N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@H](N)CCCCN,"[-0.440351, 0.272211, 0.121077, -0.218301, 0.152563, -0.313262, 0.39242, -0.252849, -0.086468, -0.19438, 0.447294, -0.553732, 0.099748, -0.691248, -0.168699, -0.127228, -0.169001, 0.064529, -0.685549, 0.109751, 0.115702, 0.122117, 0.06881, 0.082797, 0.092512, 0.064491, 0.288271, 0.294345, 0.088374, 0.088902, 0.066441, 0.060252, 0.078306, 0.074891, 0.055766, 0.055283, 0.280342, 0.263874]"
Cc1csc(N(C)C(=O)C2(c3cccc(F)c3)CCOCC2)n1,"[-0.382942, 0.282297, -0.334421, 0.047119, 0.265895, -0.13042, -0.204574, 0.450126, -0.478284, 0.00892, 0.085279, -0.171081, -0.044014, -0.243202, 0.316028, -0.166017, -0.284328, -0.211353, 0.067852, -0.299017, 0.070889, -0.215819, -0.451126, 0.127576, 0.124537, 0.124057, 0.163861, 0.111781, 0.109425, 0.12179, 0.114182, 0.110137, 0.142993, 0.134802, 0.098347, 0.099017, 0.044489, 0.076043, 0.075177, 0.043651, 0.105916, 0.09441]"
CCn1c(C)c(C(=O)CN(C(C)=O)C(C)(C)C)c(C)c1C(=O)OC,"[-0.350556, 0.016557, -0.010606, 0.226712, -0.398943, -0.265536, 0.453, -0.458189, -0.153002, -0.234074, 0.585501, -0.463565, -0.595629, 0.367422, -0.416332, -0.42505, -0.404454, 0.113998, -0.36371, -0.147585, 0.543533, -0.538698, -0.238525, -0.123432, 0.11022, 0.115265, 0.111217, 0.08065, 0.076615, 0.123628, 0.138827, 0.146226, 0.093374, 0.113988, 0.144617, 0.136022, 0.146481, 0.117804, 0.116493, 0.111578, 0.115791, 0.124777, 0.109706, 0.126751, 0.118077, 0.118431, 0.119864, 0.123577, 0.129644, 0.10647, 0.102323, 0.102748]"
N#Cc1ccc(-c2noc(-c3ncoc3-c3cccs3)n2)nc1,"[-0.424222, 0.275885, 0.008451, -0.046206, -0.135822, 0.203624, 0.259226, -0.233172, -0.059408, 0.367249, -0.011118, -0.372875, 0.229489, -0.162165, 0.187163, -0.068175, -0.122829, -0.115826, -0.177177, 0.128089, -0.44855, -0.317798, 0.082708, 0.139986, 0.135165, 0.137733, 0.131811, 0.133514, 0.157281, 0.117968]"
Cc1cc(C)c(C(=O)CC2OC(=O)c3ccccc32)c(=O)[nH]1,"[-0.420189, 0.356045, -0.349121, 0.259878, -0.384715, -0.30919, 0.506177, -0.464899, -0.328971, 0.184326, -0.318943, 0.572129, -0.530685, -0.113937, -0.069511, -0.106687, -0.065222, -0.123672, 0.034143, 0.536858, -0.586248, -0.370931, 0.141912, 0.144055, 0.144796, 0.134797, 0.12206, 0.136609, 0.137734, 0.135533, 0.139331, 0.072936, 0.118846, 0.111121, 0.110361, 0.116928, 0.326347]"
Cc1nn(C)c(N(CC(N)=O)C(C)C)c1C(=O)O,"[-0.385847, 0.271167, -0.424955, 0.153768, -0.243741, 0.204988, -0.219296, -0.161434, 0.627077, -0.712307, -0.628498, 0.21706, -0.389324, -0.395164, -0.345835, 0.673961, -0.58892, -0.53793, 0.128113, 0.131107, 0.131576, 0.133683, 0.122822, 0.126429, 0.11999, 0.100801, 0.364792, 0.355667, 0.051271, 0.113271, 0.123117, 0.111263, 0.121512, 0.10953, 0.116065, 0.424225]"
Cc1cccc(S(=O)(=O)NCC(O)c2ccc(C)o2)c1,"[-0.377296, 0.170152, -0.141812, -0.08038, -0.100721, -0.101093, 1.168448, -0.584322, -0.579873, -0.551087, -0.039343, 0.178523, -0.554013, 0.121453, -0.240962, -0.282043, 0.289293, -0.405692, -0.204095, -0.149225, 0.123329, 0.124744, 0.120653, 0.113635, 0.114115, 0.123162, 0.310317, 0.07355, 0.079112, 0.082153, 0.375327, 0.146565, 0.150362, 0.131226, 0.141108, 0.130045, 0.124686]"
Nc1ccc2nc(-c3cc(Cl)cc(Cl)c3N)oc2c1,"[-0.662557, 0.320884, -0.242457, -0.129904, 0.090045, -0.445152, 0.370682, -0.111227, -0.170951, 0.131931, -0.139666, -0.199046, 0.04373, -0.104837, 0.243572, -0.61524, -0.221054, 0.20461, -0.339355, 0.32539, 0.32644, 0.122755, 0.12646, 0.132094, 0.145607, 0.314004, 0.329553, 0.153688]"
NC(=O)C1COCCN1c1nc(C(F)F)nc2ccccc12,"[-0.67513, 0.582953, -0.575016, -0.046799, 0.03346, -0.278606, 0.032955, -0.063525, -0.103733, 0.33654, -0.491242, 0.285994, 0.376586, -0.212916, -0.216173, -0.453891, 0.244838, -0.164718, -0.05817, -0.105662, -0.112999, -0.080468, 0.317928, 0.350025, 0.101075, 0.070764, 0.07302, 0.065238, 0.088985, 0.088138, 0.087009, 0.054806, 0.126906, 0.1097, 0.112218, 0.099913]"
Cn1nc(-c2cn(C3CCNC3=O)nn2)c2c(Cl)cccc12,"[-0.245728, 0.160326, -0.315295, 0.109805, 0.074634, -0.133782, 0.127756, -0.007631, -0.189398, 0.040525, -0.407273, 0.516777, -0.560688, -0.144578, -0.258998, -0.130899, 0.146122, -0.107353, -0.195657, -0.06141, -0.184729, 0.104894, 0.119911, 0.139143, 0.116499, 0.155223, 0.098787, 0.101093, 0.104191, 0.068949, 0.066298, 0.329959, 0.128371, 0.113511, 0.120644]"
s1c(=Nc2ccccc2)n(-c2ccccc2)c(=O)cc1C(=O)OC,"[0.017024, 0.30617, -0.403121, 0.240012, -0.198434, -0.080743, -0.128733, -0.079768, -0.195613, -0.205279, 0.185714, -0.155752, -0.084621, -0.098916, -0.083696, -0.153157, 0.535525, -0.506696, -0.250293, -0.027742, 0.583145, -0.493016, -0.235199, -0.127403, 0.122541, 0.106011, 0.103363, 0.105848, 0.124086, 0.129435, 0.108827, 0.107219, 0.108083, 0.126191, 0.161363, 0.110264, 0.109929, 0.117431]"
CC(=O)Nc1ccn(C2COC(CP(=O)(O)O)O2)c(=O)n1,"[-0.490581, 0.673683, -0.584051, -0.435439, 0.483436, -0.350409, 0.139997, -0.179777, 0.26698, -0.029788, -0.319423, 0.408694, -0.544512, 1.426477, -0.839124, -0.705349, -0.710802, -0.34457, 0.642806, -0.624612, -0.605934, 0.172275, 0.163, 0.165137, 0.331794, 0.148878, 0.129212, 0.079433, 0.08913, 0.111698, 0.050893, 0.182152, 0.180524, 0.46017, 0.458002]"
Cc1cc(C(F)(F)F)nc(OCn2ccc(C(=O)O)n2)n1,"[-0.416725, 0.408904, -0.283525, 0.117974, 0.734985, -0.244768, -0.244622, -0.228694, -0.4362, 0.578837, -0.270407, 0.119487, 0.151433, -0.058272, -0.211003, 0.008754, 0.629348, -0.518794, -0.527976, -0.314766, -0.496872, 0.146064, 0.137928, 0.146302, 0.151359, 0.097142, 0.104817, 0.150566, 0.163521, 0.405205]"
COc1cc(C)c(OC)c2c1CC(CC(C)N)CC2,"[-0.130249, -0.203086, 0.196693, -0.316392, 0.077518, -0.353972, 0.092813, -0.243856, -0.128652, -0.019487, -0.047505, -0.179225, 0.047574, -0.212065, 0.260787, -0.406634, -0.736862, -0.157618, -0.147576, 0.105781, 0.093976, 0.093979, 0.119382, 0.11142, 0.116093, 0.11836, 0.084077, 0.085892, 0.100602, 0.078148, 0.081465, 0.044723, 0.075309, 0.07947, 0.031115, 0.105762, 0.109161, 0.105397, 0.284443, 0.279198, 0.071737, 0.070191, 0.083598, 0.078515]"
O=C(O)CC(C(CC(=O)O)C(F)(F)F)C(F)(F)F,"[-0.525361, 0.690054, -0.539962, -0.326646, -0.157352, -0.169811, -0.301227, 0.701465, -0.555025, -0.544362, 0.750307, -0.241913, -0.232666, -0.242418, 0.75139, -0.23389, -0.2339, -0.239744, 0.417672, 0.14103, 0.137682, 0.112197, 0.125424, 0.134794, 0.151859, 0.430405]"
COC(=O)c1cc2ccccc2n1S(C)(=O)=O,"[-0.126614, -0.249618, 0.565931, -0.509774, 0.035622, -0.245483, 0.03759, -0.129219, -0.124343, -0.089551, -0.195886, 0.144206, -0.25848, 1.246189, -0.540745, -0.548331, -0.553912, 0.105876, 0.108623, 0.112665, 0.159347, 0.116997, 0.107475, 0.107276, 0.117133, 0.211709, 0.192712, 0.202603]"
CCOC(=O)C(C)NC(=O)c1noc2c1CCc1sccc1-2,"[-0.363794, 0.124278, -0.281706, 0.566824, -0.527146, 0.072555, -0.375824, -0.407012, 0.528173, -0.555202, 0.019071, -0.214945, -0.050608, 0.154036, -0.06029, -0.118802, -0.14623, 0.019128, 0.067006, -0.189379, -0.140437, -0.043812, 0.117289, 0.117375, 0.115878, 0.06705, 0.069566, 0.08216, 0.122921, 0.119906, 0.123025, 0.301465, 0.104618, 0.092205, 0.103246, 0.094177, 0.156511, 0.13672]"
c1ccc2c(c1)CCCCC21NCc2ccccc21,"[-0.101572, -0.116149, -0.126589, -0.016286, 0.070246, -0.168252, -0.159562, -0.112875, -0.115866, -0.197968, 0.198301, -0.472404, -0.021692, 0.048298, -0.150219, -0.10785, -0.110046, -0.124285, -0.005197, 0.096687, 0.102704, 0.100523, 0.098809, 0.081303, 0.078721, 0.067384, 0.062884, 0.069363, 0.061922, 0.085383, 0.082446, 0.249914, 0.068577, 0.063943, 0.1098, 0.102477, 0.103597, 0.103529]"
C=CCC1=NC(OCC)=C(C(C)C)N[C@@H]1OCC,"[-0.337699, -0.018309, -0.202032, 0.206929, -0.407151, 0.19139, -0.275498, 0.118497, -0.363495, 0.058887, 0.103163, -0.365048, -0.364866, -0.419422, 0.233744, -0.322493, 0.118634, -0.359903, 0.129942, 0.137297, 0.084374, 0.100529, 0.107509, 0.047376, 0.04951, 0.115415, 0.108587, 0.109748, 0.053187, 0.10295, 0.108078, 0.101908, 0.101585, 0.101483, 0.112826, 0.273638, 0.036284, 0.044679, 0.041866, 0.107068, 0.115633, 0.1132]"
O=C(O)c1ccc(OC2CC2)cc1I,"[-0.544432, 0.665806, -0.546631, -0.116672, -0.067044, -0.202675, 0.289766, -0.24496, 0.165436, -0.267492, -0.264206, -0.263844, 0.070029, -0.067648, 0.424102, 0.121604, 0.137534, 0.072055, 0.12145, 0.133826, 0.129828, 0.124243, 0.129924]"
Brc1ccc(C([n+]2ccccc2)=C)cc1,"[-0.100773, 0.121732, -0.128318, -0.103692, 0.00067, 0.14031, 0.079018, 0.064961, -0.095653, 0.022456, -0.104645, 0.057394, -0.340879, -0.101241, -0.122583, 0.137394, 0.123557, 0.137117, 0.152233, 0.145346, 0.157367, 0.143965, 0.175492, 0.185297, 0.119765, 0.13371]"
CC(=O)NC1CCc2[nH]c(=O)c(C#N)c(C(F)(F)F)c2C1,"[-0.478702, 0.637432, -0.603502, -0.471533, 0.173644, -0.175247, -0.201514, 0.257677, -0.348389, 0.529536, -0.547525, -0.113982, 0.286986, -0.418098, -0.092662, 0.754233, -0.230039, -0.236651, -0.223558, -0.036717, -0.233592, 0.150337, 0.148054, 0.1545, 0.303482, 0.058014, 0.095986, 0.098416, 0.116748, 0.117907, 0.330289, 0.093505, 0.104966]"
O=C1C2=C(OC(N)=C(C#N)C23CCC2(OCCO2)CC3)CC(C)(C)C1,"[-0.455307, 0.468484, -0.252875, 0.281759, -0.222627, 0.446583, -0.668141, -0.292452, 0.307739, -0.493229, 0.171472, -0.170066, -0.250202, 0.469752, -0.345649, 0.044036, 0.043706, -0.361741, -0.256427, -0.158327, -0.277377, 0.253699, -0.390513, -0.387057, -0.321316, 0.35835, 0.351611, 0.078264, 0.086537, 0.094375, 0.099697, 0.052711, 0.069027, 0.0599, 0.057288, 0.098707, 0.104878, 0.082823, 0.083194, 0.117211, 0.119727, 0.117769, 0.114274, 0.106682, 0.113193, 0.110887, 0.108307, 0.112726, 0.117935]"
COc1ccc(C2=C(C)C(=O)N(CC(=O)O)S2(=O)=O)cc1,"[-0.134105, -0.219034, 0.272255, -0.213054, -0.102811, 0.04203, -0.161122, 0.064695, -0.351079, 0.485527, -0.499469, -0.333968, -0.142022, 0.682674, -0.561677, -0.55227, 1.132514, -0.539816, -0.541676, -0.095875, -0.235879, 0.103311, 0.103941, 0.114828, 0.137413, 0.11959, 0.147768, 0.132663, 0.14841, 0.154682, 0.142166, 0.440004, 0.125217, 0.134168]"
COc1cc(OC)c(-c2coc(N)c2C#N)c(OC)c1,"[-0.130426, -0.206439, 0.320505, -0.410369, 0.267915, -0.193326, -0.131348, -0.200059, 0.024469, -0.066497, -0.192296, 0.440059, -0.681422, -0.254919, 0.320671, -0.505098, 0.270465, -0.181208, -0.122718, -0.417446, 0.098434, 0.109346, 0.099669, 0.140205, 0.100066, 0.098638, 0.108253, 0.133512, 0.368212, 0.360745, 0.096679, 0.099395, 0.109844, 0.12649]"
FC(F)(F)C1=NCCNC(c2ccc(Br)cc2)=C1,"[-0.251161, 0.731146, -0.254572, -0.249748, 0.089512, -0.374331, -0.00332, 0.003565, -0.337642, 0.24569, 0.0156, -0.100883, -0.135653, 0.117534, -0.133752, -0.132567, -0.111052, -0.362875, 0.07183, 0.085069, 0.087717, 0.082314, 0.297432, 0.118528, 0.129041, 0.126725, 0.122934, 0.122917]"
Cn1c(=O)c2c(c3ccccc13)OC(C)(CO)C(O)C2,"[-0.215037, -0.098122, 0.458949, -0.567424, -0.191992, 0.221832, -0.089938, -0.098902, -0.127562, -0.064936, -0.198128, 0.162471, -0.247378, 0.237743, -0.415503, 0.040782, -0.555892, 0.173973, -0.527248, -0.204589, 0.10909, 0.109078, 0.128992, 0.115152, 0.108951, 0.105674, 0.111754, 0.132883, 0.126447, 0.132193, 0.049466, 0.07556, 0.353057, 0.049501, 0.390549, 0.103869, 0.104685]"
COc1cccc2occ(I)c(=O)c12,"[-0.120736, -0.185547, 0.288411, -0.24737, -0.027234, -0.254851, 0.264167, -0.14341, 0.116759, -0.178655, -0.043015, 0.427286, -0.465997, -0.251749, 0.109915, 0.101815, 0.093642, 0.136974, 0.115514, 0.141016, 0.123064]"
CC(=O)c1cc(C)ccc1OCC(=O)CNc1ccccc1,"[-0.477409, 0.546011, -0.504917, -0.149649, -0.143418, 0.131695, -0.367307, -0.114435, -0.240834, 0.233751, -0.198027, -0.079667, 0.469757, -0.415654, -0.122946, -0.389197, 0.234868, -0.227249, -0.07674, -0.15115, -0.078536, -0.214995, 0.135707, 0.149223, 0.138806, 0.114412, 0.114974, 0.114054, 0.119585, 0.110495, 0.117607, 0.109497, 0.109894, 0.101511, 0.100349, 0.270947, 0.105605, 0.102594, 0.100038, 0.101941, 0.118807]"
COc1cccc(F)c1C(N)c1ccc(F)cc1,"[-0.132192, -0.199838, 0.237891, -0.270898, -0.039209, -0.277229, 0.28199, -0.144272, -0.187663, 0.170643, -0.681517, 0.032055, -0.116476, -0.231511, 0.29377, -0.17574, -0.237906, -0.096111, 0.097434, 0.100083, 0.1111, 0.121098, 0.111665, 0.140076, 0.045705, 0.287016, 0.279258, 0.107053, 0.134139, 0.138955, 0.100631]"
COc1c(Cl)cc(C(N)=O)cc1Br,"[-0.127057, -0.225888, 0.153752, 0.065813, -0.07758, -0.147869, -0.02637, 0.604972, -0.691539, -0.584184, -0.151677, 0.029139, -0.082973, 0.091148, 0.087775, 0.117473, 0.137925, 0.362895, 0.338087, 0.126156]"
CC(=O)C1=C(N)C2=C3CCCN3C(O)(N3CCOCC3)C2N=C1C,"[-0.455636, 0.507415, -0.582605, -0.368798, 0.354916, -0.601769, -0.258543, 0.221326, -0.185859, -0.125321, -0.002338, -0.228854, 0.458447, -0.589626, -0.331899, -0.047501, 0.044893, -0.328332, 0.052501, -0.050736, 0.040797, -0.480065, 0.349162, -0.412236, 0.142193, 0.132692, 0.135825, 0.336283, 0.344402, 0.111698, 0.113875, 0.088978, 0.086293, 0.071127, 0.077153, 0.379002, 0.070729, 0.087748, 0.064367, 0.052379, 0.077267, 0.049865, 0.058946, 0.073284, 0.07717, 0.128711, 0.132828, 0.127845]"
Cc1ccc(CN2CC3CCC(O)(c4ncccc4C)C3C2)o1,"[-0.407915, 0.284507, -0.290189, -0.256011, 0.189479, -0.103725, -0.212979, -0.068337, 0.001991, -0.145012, -0.196702, 0.287529, -0.587741, 0.100931, -0.351865, 0.08696, -0.155805, -0.102883, 0.084912, -0.369333, -0.098969, -0.059893, -0.20787, 0.128675, 0.139859, 0.130005, 0.144529, 0.143538, 0.071114, 0.090161, 0.05576, 0.069306, 0.052536, 0.060035, 0.07184, 0.099063, 0.078759, 0.347081, 0.085167, 0.120169, 0.115657, 0.118038, 0.126095, 0.126017, 0.073361, 0.07946, 0.052692]"
Cc1ccc(S(=O)(=O)N/N=C/C=C/c2ccccc2)cc1,"[-0.383353, 0.191551, -0.146598, -0.062231, -0.124684, 1.15174, -0.591366, -0.570907, -0.400339, -0.152641, 0.039107, -0.140429, -0.130535, 0.104005, -0.143253, -0.095634, -0.107983, -0.094872, -0.149297, -0.06433, -0.154779, 0.128928, 0.126741, 0.122434, 0.119708, 0.116095, 0.31794, 0.094904, 0.118441, 0.10729, 0.107369, 0.105008, 0.103527, 0.104894, 0.109117, 0.124685, 0.119749]"
O=C(O)C1CCC(=O)N1Cc1ccsc1Br,"[-0.533303, 0.63468, -0.545449, -0.001014, -0.138732, -0.260401, 0.527324, -0.557823, -0.19519, -0.041618, 0.019379, -0.142203, -0.179377, 0.081774, -0.05836, -0.039808, 0.423422, 0.082244, 0.09529, 0.095222, 0.123822, 0.122228, 0.085633, 0.10648, 0.135278, 0.160503]"
CCc1c(C(C)N2CCNCC2)oc2ccccc12,"[-0.323744, -0.078114, -0.078089, 0.124214, 0.103217, -0.375681, -0.233874, -0.049079, -0.002244, -0.436712, -0.001883, -0.053645, -0.198683, 0.202359, -0.200676, -0.09872, -0.129726, -0.128071, -0.048564, 0.101387, 0.104203, 0.099931, 0.082546, 0.071951, 0.045548, 0.121087, 0.118334, 0.111968, 0.045958, 0.07709, 0.040316, 0.068857, 0.244231, 0.069882, 0.042368, 0.04592, 0.069685, 0.131689, 0.102921, 0.102975, 0.108869]"
COCc1oc(-c2ccccc2OCC(C)C)cc1CO,"[-0.135783, -0.255065, -0.005099, 0.145413, -0.187087, 0.194875, -0.077334, -0.110236, -0.120132, -0.081163, -0.206005, 0.221766, -0.280427, 0.031618, 0.096637, -0.364194, -0.360784, -0.283329, -0.077472, 0.116277, -0.555553, 0.080408, 0.081832, 0.098623, 0.072693, 0.069443, 0.111956, 0.107188, 0.10472, 0.127668, 0.050114, 0.059193, 0.051018, 0.10572, 0.102578, 0.105713, 0.104189, 0.10332, 0.102836, 0.149754, 0.073433, 0.056358, 0.374317]"
CSC1=NN2C(=NC(C)=C(C(N)=O)C2c2ccoc2)N1,"[-0.338738, -0.030347, 0.254315, -0.330152, -0.025292, 0.452451, -0.589513, 0.302085, -0.388218, -0.31928, 0.638046, -0.694814, -0.587527, 0.120109, -0.051395, -0.245724, 0.014448, -0.125734, 0.003307, -0.373441, 0.160256, 0.142332, 0.141362, 0.126359, 0.130314, 0.122581, 0.337042, 0.346409, 0.074789, 0.139531, 0.115334, 0.121862, 0.357244]"
N#CC(C(=O)c1cc2cc(F)ccc2o1)c1nnc2n1CCCCC2,"[-0.425285, 0.325459, -0.172094, 0.430039, -0.386281, 0.097409, -0.232586, 0.037305, -0.256905, 0.286633, -0.164764, -0.203868, -0.141746, 0.184225, -0.164487, 0.198673, -0.288235, -0.320645, 0.267218, -0.099816, -0.008849, -0.145395, -0.131093, -0.110886, -0.201684, 0.163515, 0.174874, 0.156114, 0.147276, 0.146165, 0.084639, 0.065846, 0.092203, 0.087585, 0.075823, 0.073411, 0.082408, 0.052795, 0.107021, 0.117985]"
NS(=O)(=O)c1nnc(N=C(CCC(=O)O)C(=O)O)s1,"[-0.775277, 1.229899, -0.580197, -0.578984, -0.066004, -0.157828, -0.22055, 0.284475, -0.355171, 0.2372, -0.189266, -0.268216, 0.694351, -0.556078, -0.551654, 0.612341, -0.513112, -0.522626, 0.137933, 0.379323, 0.376821, 0.124285, 0.117874, 0.146451, 0.130851, 0.42321, 0.439949]"
Cn1c(Cl)c(C(=O)c2ccccc2)c(=O)n(C)c1=O,"[-0.222181, -0.108327, 0.265174, -0.019923, -0.34391, 0.450252, -0.466411, -0.025439, -0.092901, -0.096645, -0.07988, -0.095746, -0.101788, 0.508363, -0.509491, -0.179727, -0.201979, 0.575082, -0.54629, 0.14242, 0.12192, 0.120347, 0.11503, 0.108799, 0.10535, 0.107721, 0.102422, 0.124169, 0.12584, 0.117747]"
CN1CC2CC(c3cc4ccccc4s3)N3CCCC23C1=O,"[-0.207176, -0.150042, -0.065093, -0.037238, -0.21686, 0.104794, 0.010585, -0.214463, 0.059847, -0.135498, -0.108603, -0.098783, -0.139167, 0.013547, -0.008694, -0.262447, -0.023736, -0.139366, -0.183632, 0.073149, 0.442026, -0.538225, 0.116405, 0.099741, 0.096905, 0.079235, 0.088948, 0.076849, 0.089228, 0.103104, 0.056235, 0.137962, 0.114528, 0.102786, 0.107393, 0.118463, 0.06616, 0.061707, 0.080076, 0.063329, 0.078048, 0.087971]"
CNc1nc2ccccc2nc1N(C)CC1CCNC1,"[-0.163954, -0.324468, 0.277802, -0.435962, 0.167719, -0.171115, -0.092954, -0.110762, -0.159888, 0.140932, -0.372083, 0.22379, -0.190519, -0.215726, -0.06248, -0.007283, -0.175322, 0.016003, -0.445769, -0.024301, 0.090994, 0.106349, 0.101501, 0.279738, 0.115737, 0.105341, 0.104932, 0.115256, 0.105841, 0.107383, 0.083819, 0.07428, 0.058455, 0.058264, 0.07434, 0.075218, 0.046619, 0.063062, 0.236291, 0.067955, 0.054967]"
Cc1ccc(C(=O)N2CCC(C3=CCN(CCO)CC3)CC2)cc1F,"[-0.360357, 0.042751, -0.131802, -0.141227, 0.001653, 0.470974, -0.572448, -0.164553, -0.025022, -0.17367, 0.004737, 0.070853, -0.218043, -0.015883, -0.224424, -0.081053, 0.102135, -0.559846, -0.027963, -0.193722, -0.181843, -0.009946, -0.257517, 0.242925, -0.154553, 0.122393, 0.120489, 0.123927, 0.114719, 0.111925, 0.0775, 0.070512, 0.07621, 0.077797, 0.056422, 0.103481, 0.073621, 0.064672, 0.047277, 0.077498, 0.065531, 0.039414, 0.368952, 0.066943, 0.064504, 0.088217, 0.082477, 0.075682, 0.092959, 0.076577, 0.068708, 0.149437]"
CCC(C)NC(=O)c1c(C)nn(-c2ccc(C)cc2)c1-n1cccc1,"[-0.32537, -0.132094, 0.215781, -0.392435, -0.447616, 0.563975, -0.568998, -0.306735, 0.24078, -0.38355, -0.364438, 0.064912, 0.137281, -0.156478, -0.147417, 0.159178, -0.375762, -0.145674, -0.15807, 0.198266, -0.012435, -0.062245, -0.194818, -0.18714, -0.078663, 0.098856, 0.104237, 0.101433, 0.072605, 0.071724, 0.060998, 0.109811, 0.114966, 0.115004, 0.282904, 0.12845, 0.127919, 0.138531, 0.126265, 0.116849, 0.120031, 0.119747, 0.118011, 0.113473, 0.122482, 0.12054, 0.12974, 0.128278, 0.11691]"
CCOC(=O)C(CC(=O)O)=C(C)c1cccc(OC)c1,"[-0.369, 0.127075, -0.292894, 0.590382, -0.555274, -0.132158, -0.290529, 0.718028, -0.582331, -0.560502, 0.125008, -0.376723, 0.080619, -0.18697, -0.054024, -0.25262, 0.267765, -0.227767, -0.132988, -0.262064, 0.120699, 0.106265, 0.110013, 0.072924, 0.064148, 0.138598, 0.150195, 0.432627, 0.125318, 0.126567, 0.13165, 0.108602, 0.107148, 0.124999, 0.111831, 0.10041, 0.100081, 0.134891]"
CN(C)S(=O)(=O)N(C)C(CCO)c1ccccc1,"[-0.215593, -0.225465, -0.214688, 1.168052, -0.578606, -0.573814, -0.298933, -0.204291, 0.091552, -0.223396, 0.134988, -0.556064, 0.051317, -0.138437, -0.094025, -0.104873, -0.095149, -0.135965, 0.117954, 0.096215, 0.117402, 0.121046, 0.0971, 0.104386, 0.10623, 0.10057, 0.117218, 0.072039, 0.091847, 0.097725, 0.047492, 0.033366, 0.369993, 0.104859, 0.103924, 0.102703, 0.104805, 0.106517]"
NC1=Nc2c(ncn2COC(CO)CO)C(O)N1,"[-0.700362, 0.602628, -0.617683, 0.225567, -0.081532, -0.427149, 0.074756, -0.075575, 0.164811, -0.316742, 0.104427, 0.047927, -0.544204, 0.05582, -0.528976, 0.384315, -0.595998, -0.497361, 0.345051, 0.346195, 0.10607, 0.070065, 0.059286, 0.048631, 0.056644, 0.075412, 0.371085, 0.064275, 0.071048, 0.369442, 0.048709, 0.382004, 0.311413]"
CC(C#N)Cn1cc(N2CCC(C)CC2)ccc1=O,"[-0.358719, 0.028302, 0.30089, -0.468043, -0.055715, -0.072708, -0.085385, 0.083768, -0.204302, -0.024863, -0.18298, 0.086743, -0.36277, -0.181737, -0.028881, -0.084269, -0.251554, 0.485044, -0.596997, 0.118881, 0.120948, 0.128767, 0.114347, 0.104309, 0.101873, 0.107091, 0.047403, 0.073153, 0.081548, 0.078106, 0.0429, 0.10145, 0.103333, 0.100864, 0.08022, 0.080696, 0.047815, 0.071799, 0.125262, 0.14341]"
ClCc1nnc2n1c1c(cccc1)c(=O)n2Cc1ccccc1,"[-0.137727, -0.11401, 0.246625, -0.278534, -0.33142, 0.345554, -0.134149, 0.196645, -0.131473, -0.061342, -0.10711, -0.044838, -0.18395, 0.480241, -0.511189, -0.165854, -0.048723, 0.069367, -0.139268, -0.09241, -0.105128, -0.096099, -0.143833, 0.133726, 0.12909, 0.123766, 0.119461, 0.118385, 0.123431, 0.102962, 0.107461, 0.102966, 0.105829, 0.104037, 0.104467, 0.113044]"
Cc1ccnc(Cl)c1NCc1cccc(F)c1O,"[-0.36686, 0.146445, -0.216893, 0.099072, -0.37855, 0.210968, -0.12597, 0.062916, -0.402418, -0.00356, -0.030614, -0.154361, -0.096657, -0.212841, 0.160843, -0.147014, 0.154766, -0.461232, 0.117876, 0.128175, 0.125529, 0.123694, 0.088418, 0.255872, 0.079326, 0.086833, 0.109173, 0.108447, 0.140856, 0.397763]"
NCCSC(c1ccccc1)(c1ccccc1)c1ccncc1,"[-0.68633, 0.084384, -0.181292, -0.159676, 0.035266, 0.052903, -0.128668, -0.086133, -0.105916, -0.088191, -0.138929, 0.048612, -0.131022, -0.097104, -0.105015, -0.093383, -0.133965, 0.109937, -0.181822, 0.103644, -0.358371, 0.103373, -0.186111, 0.28402, 0.279973, 0.063845, 0.066925, 0.094032, 0.09967, 0.10351, 0.104438, 0.104229, 0.104522, 0.097694, 0.099556, 0.105379, 0.101525, 0.106683, 0.101018, 0.115915, 0.086639, 0.085032, 0.119203]"
CC(C)CC(O)(CC(C)C)c1cnn(C(=O)N2CCCC2)n1,"[-0.364842, 0.143241, -0.373034, -0.241459, 0.315831, -0.525856, -0.267318, 0.138739, -0.365237, -0.369322, 0.07491, -0.070096, -0.250068, 0.151645, 0.530417, -0.562444, -0.157504, -0.009173, -0.139174, -0.13675, -0.017938, -0.296371, 0.098639, 0.097037, 0.107628, 0.045919, 0.103738, 0.10428, 0.095867, 0.086602, 0.088061, 0.371191, 0.091353, 0.087064, 0.042904, 0.09954, 0.102964, 0.105026, 0.099134, 0.10054, 0.102986, 0.140992, 0.083628, 0.071482, 0.078361, 0.08505, 0.077668, 0.08566, 0.072304, 0.066183]"
CC(N)c1oc2c(Cl)cc(Cl)cc2c1C1CC1,"[-0.37962, 0.203188, -0.696044, 0.147964, -0.175421, 0.118006, 0.081883, -0.088044, -0.236153, 0.159777, -0.13721, -0.198565, 0.000365, -0.096986, -0.001129, -0.230198, -0.237811, 0.111329, 0.117442, 0.116426, 0.034127, 0.288132, 0.282761, 0.146891, 0.132099, 0.083519, 0.117506, 0.112559, 0.111922, 0.111285]"
COc1cc(C)cc2c1NC(=O)C2N1CCNCC1,"[-0.12929, -0.202361, 0.171286, -0.299593, 0.164367, -0.367631, -0.218666, -0.016763, 0.070998, -0.397419, 0.534767, -0.53922, -0.035833, -0.200523, -0.051848, -0.002084, -0.446081, -0.004298, -0.05756, 0.097592, 0.109399, 0.097313, 0.123515, 0.116674, 0.115515, 0.113926, 0.114882, 0.328987, 0.082564, 0.072398, 0.051363, 0.068383, 0.040803, 0.251943, 0.069561, 0.042495, 0.048762, 0.081676]"
O=C1C=C(C)c2c(cccc2)C1(C1=NC(C)(C)CO1)C,"[-0.480366, 0.44677, -0.312031, 0.203265, -0.384056, -0.014319, 0.050263, -0.134277, -0.074821, -0.10446, -0.117488, -0.041155, 0.400196, -0.511891, 0.332325, -0.40614, -0.406195, -0.016111, -0.284096, -0.353364, 0.136254, 0.133996, 0.130643, 0.131252, 0.108289, 0.108389, 0.108938, 0.102993, 0.116439, 0.120556, 0.120363, 0.115544, 0.117861, 0.119953, 0.082566, 0.084464, 0.127576, 0.118076, 0.123803]"
Cc1nc(C)nc(Cc2ccc(Br)cc2)n1,"[-0.439624, 0.527152, -0.51955, 0.531779, -0.443456, -0.510223, 0.479868, -0.275146, 0.118618, -0.12603, -0.136887, 0.110141, -0.146377, -0.137052, -0.127288, -0.508545, 0.142592, 0.151703, 0.143369, 0.144355, 0.152887, 0.142339, 0.122657, 0.121334, 0.114834, 0.125193, 0.125381, 0.115976]"
NCc1nccnc1Sc1nnnn1C1CCCC1,"[-0.665495, -0.002826, 0.16562, -0.301585, 0.053327, 0.04776, -0.27143, 0.112148, -0.043254, 0.17685, -0.299974, -0.082779, -0.132477, 0.07153, 0.110594, -0.168263, -0.120899, -0.113589, -0.178038, 0.281974, 0.284122, 0.090239, 0.085054, 0.106071, 0.106122, 0.054969, 0.084657, 0.086955, 0.071328, 0.072402, 0.068379, 0.075139, 0.084811, 0.09056]"
O=C1NC2(CCN(C(=O)O)CC2)Oc2ccccc21,"[-0.567979, 0.564405, -0.527314, 0.443533, -0.281953, 0.006573, -0.245365, 0.724764, -0.633501, -0.57298, 0.011976, -0.265581, -0.308452, 0.274425, -0.217629, -0.050321, -0.135618, -0.061509, -0.181434, 0.33074, 0.118951, 0.112701, 0.097547, 0.068093, 0.425542, 0.070243, 0.085091, 0.111407, 0.127875, 0.13767, 0.110032, 0.110717, 0.11735]"
CC(/C=C/C=C(\C)COc1cc(C)cc(C)c1C)=C\C(=O)O,"[-0.385372, 0.258496, -0.175764, -0.049683, -0.205712, 0.141619, -0.371236, 0.013191, -0.223694, 0.206811, -0.327812, 0.18286, -0.366582, -0.274549, 0.120533, -0.362853, -0.027847, -0.345359, -0.37812, 0.689007, -0.583142, -0.567128, 0.138225, 0.133572, 0.11612, 0.119135, 0.097505, 0.107438, 0.119911, 0.128896, 0.12548, 0.072773, 0.075527, 0.114108, 0.114757, 0.115328, 0.115631, 0.107453, 0.116833, 0.113851, 0.114406, 0.112753, 0.110454, 0.113031, 0.133995, 0.415155]"
Cc1cc(C)c(S(=O)(=O)n2nc(C)c(C)c2C)c(C)c1,"[-0.382894, 0.212467, -0.238027, 0.206938, -0.393972, -0.25952, 1.137599, -0.531564, -0.551545, -0.121454, -0.346954, 0.203747, -0.374685, -0.084986, -0.320944, 0.162597, -0.390487, 0.205471, -0.390229, -0.242777, 0.126969, 0.12929, 0.122738, 0.123933, 0.136033, 0.12022, 0.118805, 0.130681, 0.125241, 0.124508, 0.112347, 0.113261, 0.112966, 0.129322, 0.131571, 0.136915, 0.138234, 0.119282, 0.127464, 0.121438]"
Oc1ncn(-c2ncc(C(F)(F)F)cc2Cl)n1,"[-0.487081, 0.560498, -0.511973, 0.145085, 0.066293, 0.252906, -0.317967, 0.10851, -0.160747, 0.765883, -0.244164, -0.249646, -0.246588, -0.076567, 0.043827, -0.057257, -0.424194, 0.438987, 0.130238, 0.116602, 0.147354]"
CCCCC(C)(C)NC(=O)n1nc(C)n(N)c1=O,"[-0.331112, -0.069858, -0.115484, -0.212346, 0.373478, -0.421605, -0.414434, -0.486638, 0.646478, -0.552493, -0.143349, -0.384123, 0.346517, -0.41364, -0.066934, -0.515087, 0.530459, -0.539912, 0.098202, 0.098839, 0.095463, 0.061715, 0.061177, 0.069917, 0.069436, 0.083912, 0.083551, 0.118408, 0.116862, 0.127886, 0.114366, 0.114869, 0.126065, 0.296223, 0.153828, 0.149154, 0.140009, 0.289649, 0.30055]"
O=C(NCc1ncccc1)C(=O)/C=C/c1ccccc1,"[-0.52126, 0.434856, -0.384385, -0.038024, 0.234755, -0.390423, 0.093862, -0.15767, -0.035514, -0.187838, 0.364323, -0.446083, -0.240494, -0.009976, 0.078399, -0.121796, -0.096884, -0.087369, -0.093175, -0.133024, 0.312591, 0.098278, 0.094077, 0.086342, 0.117656, 0.113365, 0.127135, 0.125888, 0.109285, 0.112638, 0.10972, 0.107991, 0.108381, 0.11437]"
CSc1nc(Cl)cc(SC2CCCNC2)n1,"[-0.345272, -0.027363, 0.372064, -0.457594, 0.361895, -0.101957, -0.315759, 0.279536, -0.105189, 0.01267, -0.164427, -0.150063, 0.01523, -0.428703, -0.02166, -0.411276, 0.138084, 0.155589, 0.136431, 0.162015, 0.07777, 0.084951, 0.07627, 0.07543, 0.069385, 0.062223, 0.060949, 0.243007, 0.079266, 0.066497]"
O=C1C2=C(C(=O)[C@@H](C)[C@@H]3[C@H]4C(C)(C)[C@H]4CCC(=C)[C@@H]23)C[C@]1(O)C,"[-0.420575, 0.347897, -0.042212, -0.005401, 0.422419, -0.440334, -0.07845, -0.342463, -0.029022, -0.132532, 0.17217, -0.370282, -0.37834, -0.103411, -0.114609, -0.169811, 0.138727, -0.380575, -0.063824, -0.249967, 0.295092, -0.568732, -0.431142, 0.09346, 0.10775, 0.111809, 0.11119, 0.060081, 0.082871, 0.10932, 0.111248, 0.107568, 0.102955, 0.109013, 0.105664, 0.075933, 0.066781, 0.074327, 0.08294, 0.071637, 0.13093, 0.134208, 0.089252, 0.114387, 0.12712, 0.383172, 0.128221, 0.13072, 0.122819]"
COc1cc(OC)c2c(c1)C(=O)NCC21CCCCC1,"[-0.1312, -0.206982, 0.284702, -0.372043, 0.244158, -0.170958, -0.134337, -0.111798, -0.044243, -0.260835, 0.538736, -0.600144, -0.413607, -0.026997, 0.11472, -0.173139, -0.112942, -0.121607, -0.123961, -0.192, 0.097001, 0.11085, 0.097291, 0.120814, 0.098988, 0.108524, 0.099545, 0.137277, 0.314351, 0.082067, 0.061391, 0.074497, 0.075676, 0.066655, 0.066048, 0.058975, 0.063872, 0.055752, 0.067793, 0.081649, 0.07546]"
N#Cc1ccc2c(c1)OC(=O)C(C(N)=O)C2c1ccncc1,"[-0.440211, 0.279601, 0.063969, -0.123774, -0.098961, -0.014222, 0.220272, -0.207782, -0.249156, 0.616788, -0.498439, -0.27836, 0.628291, -0.687828, -0.553388, -0.038418, 0.117658, -0.198683, 0.099413, -0.351435, 0.102125, -0.183505, 0.132949, 0.120331, 0.159766, 0.143278, 0.353287, 0.355873, 0.105884, 0.119231, 0.087215, 0.087368, 0.130862]"
CC(C)(CBr)NCC(O)Cn1ccnc1[N+](=O)[O-],"[-0.411104, 0.335822, -0.405581, -0.158149, -0.188936, -0.45612, -0.078113, 0.205387, -0.571237, -0.107464, 0.029348, -0.058397, 0.006922, -0.408488, 0.196209, 0.550381, -0.395562, -0.397308, 0.125784, 0.123115, 0.11272, 0.119765, 0.130082, 0.12781, 0.119911, 0.129655, 0.254384, 0.045418, 0.085484, 0.042673, 0.35944, 0.114442, 0.119353, 0.163659, 0.138695]"
CC(=O)NC1C(=O)N(C)c2c1cccc2C(F)(F)F,"[-0.48214, 0.640427, -0.573034, -0.441453, 0.021257, 0.458635, -0.493162, -0.098681, -0.22437, 0.145052, -0.04179, -0.091318, -0.117054, -0.083516, -0.229036, 0.774357, -0.255427, -0.247255, -0.257049, 0.14924, 0.152518, 0.149519, 0.304568, 0.124466, 0.11646, 0.126675, 0.118333, 0.1198, 0.114991, 0.118987]"
N#CC1(Nc2ccccc2Br)C(=O)Nc2ccccc21,"[-0.396869, 0.247432, 0.110413, -0.405182, 0.203612, -0.193236, -0.069564, -0.118813, -0.12322, 0.008433, -0.100617, 0.514891, -0.484497, -0.397451, 0.204132, -0.198663, -0.064387, -0.119217, -0.085065, -0.07858, 0.261999, 0.112972, 0.112553, 0.111828, 0.12403, 0.357429, 0.132642, 0.110142, 0.110232, 0.112622]"
S=C1Nc2c(cc(O)cc2)N(C(=O)OC(C)C)[C@H]1CSC,"[-0.492265, 0.268671, -0.285192, 0.101143, 0.150897, -0.300705, 0.331106, -0.500355, -0.262609, -0.144305, -0.242808, 0.676651, -0.559109, -0.328322, 0.30602, -0.409512, -0.40123, 0.066366, -0.204431, -0.079747, -0.348494, 0.317929, 0.159306, 0.409091, 0.132014, 0.126276, 0.044107, 0.124684, 0.127169, 0.12006, 0.121116, 0.120579, 0.123109, 0.092943, 0.114389, 0.125196, 0.131464, 0.149653, 0.119142]"
CCC(CC)N(C)c1ccc(S(N)(=O)=O)cc1N,"[-0.328838, -0.136228, 0.111868, -0.127899, -0.322904, -0.196616, -0.212794, 0.082077, -0.159638, -0.121665, -0.115287, 1.240979, -0.827632, -0.599488, -0.600372, -0.208321, 0.227722, -0.644826, 0.101611, 0.096512, 0.105963, 0.074275, 0.074089, 0.045958, 0.068768, 0.070552, 0.09873, 0.101725, 0.101947, 0.098979, 0.103952, 0.087523, 0.117354, 0.118426, 0.360415, 0.354175, 0.13273, 0.302542, 0.323639]"
NCC1(c2ccccc2Br)CCCNC1=O,"[-0.675095, 0.032125, -0.038808, 0.023607, -0.126714, -0.099139, -0.084199, -0.13932, 0.05662, -0.098654, -0.164866, -0.148017, 0.030339, -0.406946, 0.510854, -0.584781, 0.287441, 0.272249, 0.068322, 0.063765, 0.109905, 0.108481, 0.113652, 0.118896, 0.084269, 0.087705, 0.079511, 0.0771, 0.04992, 0.081971, 0.30981]"
CCC(C)Nc1c(Cl)c(=O)n2n(c1=O)CC=CC2,"[-0.325112, -0.141246, 0.198322, -0.389917, -0.31434, 0.101433, -0.134135, -0.047628, 0.416249, -0.542375, -0.105806, -0.062683, 0.400397, -0.530626, -0.020653, -0.141769, -0.132247, -0.02457, 0.098534, 0.099987, 0.106199, 0.079597, 0.071243, 0.052159, 0.124433, 0.118482, 0.117229, 0.295726, 0.091319, 0.105769, 0.121522, 0.117389, 0.109101, 0.088017]"
OC1c2ccccc2OC2(N3CCCC3)CCCCC12,"[-0.557703, 0.211794, -0.097639, -0.098392, -0.152185, -0.078918, -0.226808, 0.239984, -0.319133, 0.355955, -0.24956, -0.015206, -0.12334, -0.130176, -0.01669, -0.230685, -0.105956, -0.12509, -0.139523, -0.15212, 0.365034, 0.032593, 0.108878, 0.100946, 0.099573, 0.127159, 0.049441, 0.052776, 0.070902, 0.068242, 0.06952, 0.073894, 0.050289, 0.053287, 0.09707, 0.094716, 0.071222, 0.063109, 0.068386, 0.066797, 0.076525, 0.068536, 0.082493]"
[O-][N+](=O)c1c2c(ccc1)[C@H]1[C@@H]([C@@H](C(=O)OCC)N2)Cc2c1cccc2,"[-0.41292, 0.588823, -0.406628, -0.052908, 0.186404, -0.011817, -0.097486, -0.121604, -0.117946, -0.047826, -0.023748, 0.00255, 0.565969, -0.507194, -0.27226, 0.119536, -0.364793, -0.379317, -0.205918, 0.072456, 0.026159, -0.140695, -0.11065, -0.102, -0.150971, 0.103949, 0.116112, 0.125926, 0.085273, 0.072091, 0.084227, 0.068865, 0.069091, 0.117193, 0.116792, 0.118616, 0.280703, 0.089087, 0.094896, 0.107003, 0.102366, 0.101285, 0.111312]"
N#CCc1ccc(S(=O)(=O)N2CCOCC2c2ccccc2)cc1,"[-0.471931, 0.337266, -0.211903, 0.132887, -0.136895, -0.059461, -0.107464, 1.112665, -0.575963, -0.570311, -0.326901, -0.051874, 0.048408, -0.280331, 0.022143, 0.05937, 0.041776, -0.145386, -0.090595, -0.107376, -0.087933, -0.124631, -0.06091, -0.136684, 0.145666, 0.1447, 0.126012, 0.126151, 0.105161, 0.069147, 0.062052, 0.065546, 0.057343, 0.089279, 0.062829, 0.103322, 0.098491, 0.098633, 0.098344, 0.096184, 0.123042, 0.12013]"
O=C1N(Nc2nc(CC)c(CO)cn2)C(=O)C=C1C,"[-0.443787, 0.458463, -0.157318, -0.298774, 0.493429, -0.488132, 0.279054, -0.147678, -0.311344, -0.104348, 0.10487, -0.538263, 0.124459, -0.438164, 0.518066, -0.46239, -0.288502, 0.105432, -0.357667, 0.284696, 0.083583, 0.098685, 0.100322, 0.110205, 0.107713, 0.055005, 0.053758, 0.377533, 0.097351, 0.169806, 0.140683, 0.131827, 0.141429]"
CCCCCCOc1nsnc1C1=C(C)CCN(C)C1,"[-0.326124, -0.075237, -0.124971, -0.116752, -0.168949, 0.072218, -0.230095, 0.334694, -0.467253, 0.264898, -0.377159, 0.142597, -0.081579, 0.131679, -0.369756, -0.201849, -0.029587, -0.185389, -0.222964, -0.055315, 0.098296, 0.096925, 0.097611, 0.061637, 0.060599, 0.063447, 0.062658, 0.066672, 0.069207, 0.079624, 0.080521, 0.071178, 0.078053, 0.122218, 0.115851, 0.116429, 0.086058, 0.097558, 0.067838, 0.067721, 0.076149, 0.097274, 0.098742, 0.079914, 0.07471]"
O=c1[nH]c2cc([N+](=O)[O-])cc(C(O)P(=O)(O)O)c2[nH]c1=O,"[-0.537985, 0.447876, -0.348528, 0.165268, -0.200227, 0.064357, 0.59547, -0.40459, -0.413303, -0.170794, 0.020997, -0.035538, -0.501135, 1.299792, -0.805686, -0.672152, -0.672649, 0.141071, -0.336733, 0.451779, -0.522025, 0.361854, 0.163313, 0.126449, 0.108038, 0.413832, 0.470271, 0.467956, 0.323023]"
CCCCNC(=O)Nc1ccccc1CC(N)=O,"[-0.326972, -0.068901, -0.154557, 0.044212, -0.476359, 0.6702, -0.597838, -0.484833, 0.185165, -0.194649, -0.094014, -0.110989, -0.134644, 0.055544, -0.31018, 0.648078, -0.706351, -0.609252, 0.096543, 0.097611, 0.098997, 0.065085, 0.063308, 0.073969, 0.072636, 0.073313, 0.05498, 0.296959, 0.302236, 0.118241, 0.104271, 0.105364, 0.100127, 0.124554, 0.121042, 0.344811, 0.352294]"
Cn1c(=O)c2c(n3nnnc13)-c1ccccc1CC21CCCC1,"[-0.205898, -0.107842, 0.466079, -0.492253, -0.185583, 0.152936, 0.014257, -0.139613, -0.055679, -0.376931, 0.340567, -0.021452, -0.106538, -0.102596, -0.069915, -0.152399, 0.097042, -0.230963, 0.159422, -0.180904, -0.115782, -0.114443, -0.199001, 0.131472, 0.129712, 0.124175, 0.106944, 0.112925, 0.107818, 0.11294, 0.098722, 0.106148, 0.08323, 0.078856, 0.07104, 0.062822, 0.058688, 0.070564, 0.076699, 0.094737]"
O=C1OC(CN2C=NC(C)(C)C2)CC1(c1ccccc1)c1ccccc1,"[-0.499891, 0.569717, -0.298948, 0.197259, -0.099523, -0.167945, 0.181028, -0.475229, 0.337288, -0.401696, -0.405429, -0.114077, -0.253838, -0.04728, 0.061277, -0.146464, -0.09357, -0.100544, -0.087607, -0.128814, 0.071329, -0.150864, -0.087232, -0.110936, -0.087937, -0.13895, 0.053541, 0.082199, 0.097652, 0.103324, 0.115337, 0.115443, 0.115287, 0.116383, 0.113805, 0.11731, 0.082119, 0.077698, 0.114824, 0.110326, 0.106365, 0.10508, 0.105023, 0.107405, 0.108707, 0.112427, 0.105264, 0.104496, 0.102921, 0.105942]"
NCC1(c2ccccc2)Cc2cc(F)cc(F)c2C1,"[-0.673148, 0.00531, 0.08708, 0.052891, -0.154883, -0.09403, -0.116798, -0.09441, -0.144243, -0.221917, 0.123278, -0.318842, 0.332743, -0.162445, -0.381331, 0.282177, -0.146725, -0.097079, -0.199398, 0.277506, 0.278206, 0.068717, 0.065994, 0.101851, 0.103021, 0.103758, 0.103505, 0.105614, 0.100164, 0.101225, 0.150642, 0.170772, 0.09627, 0.094524]"
COC(=O)C1CCCC1NC(=O)Nc1cccc2ccc(C)nc12,"[-0.125668, -0.266725, 0.599589, -0.525523, -0.181509, -0.127632, -0.115224, -0.184099, 0.169695, -0.50386, 0.683097, -0.57598, -0.453007, 0.185134, -0.19978, -0.08049, -0.177918, 0.032912, -0.078978, -0.210083, 0.333173, -0.411986, -0.413242, 0.114739, 0.109299, 0.102124, 0.098971, 0.104025, 0.079173, 0.078345, 0.065015, 0.072583, 0.086938, 0.084141, 0.059374, 0.301824, 0.289138, 0.130657, 0.110055, 0.108591, 0.119378, 0.126451, 0.130453, 0.125855, 0.130975]"
COc1cccc(C(=O)NCc2coc(-c3cccs3)n2)c1OC,"[-0.133755, -0.188311, 0.158664, -0.216741, -0.084411, -0.124861, -0.135451, 0.539412, -0.55303, -0.421477, -0.010559, 0.132004, -0.042151, -0.179307, 0.357529, -0.092104, -0.119971, -0.113278, -0.182758, 0.103416, -0.461008, 0.123088, -0.218165, -0.122485, 0.111404, 0.099394, 0.099175, 0.12194, 0.112181, 0.115706, 0.289305, 0.092068, 0.102684, 0.138617, 0.132198, 0.12792, 0.156763, 0.09082, 0.104274, 0.09126]"
O=C1O[C@H]2[C@]3(C)C(=O)CC[C@@]3(O)[C@@H](COC(=O)CC)CC[C@H]2C1=C,"[-0.521103, 0.563399, -0.293796, 0.149247, -0.050112, -0.35878, 0.474613, -0.459283, -0.263391, -0.227017, 0.280469, -0.566852, -0.088985, 0.042989, -0.302307, 0.634073, -0.545589, -0.232603, -0.303287, -0.148484, -0.13431, -0.074196, -0.030775, -0.276861, 0.058195, 0.124368, 0.127985, 0.12252, 0.126014, 0.12452, 0.100269, 0.097901, 0.382583, 0.080456, 0.072011, 0.065036, 0.118844, 0.109113, 0.107597, 0.105905, 0.107166, 0.08225, 0.071868, 0.074415, 0.084958, 0.089157, 0.148544, 0.151264]"
NC(=O)C(N)c1ncc2c(Br)ccn2n1,"[-0.695015, 0.595032, -0.601734, 0.00032, -0.664182, 0.303276, -0.387793, 0.120684, -0.006789, -0.003582, -0.080424, -0.199986, -0.080606, 0.21682, -0.330047, 0.342296, 0.362407, 0.10911, 0.299765, 0.287577, 0.111501, 0.155987, 0.145383]"
CC(C)(C)OC(=O)C1CCCN(C(C(=O)O)c2ccsc2)C1N,"[-0.436761, 0.449407, -0.436595, -0.425066, -0.342258, 0.613375, -0.525563, -0.196892, -0.130395, -0.1533, -0.031624, -0.264469, -0.055918, 0.655027, -0.535007, -0.54688, 0.0518, -0.158237, -0.188675, 0.100235, -0.236934, 0.285093, -0.713169, 0.115615, 0.124714, 0.12469, 0.120886, 0.124257, 0.124725, 0.121945, 0.119357, 0.121435, 0.091639, 0.084949, 0.073138, 0.068776, 0.081619, 0.057378, 0.081022, 0.093471, 0.419639, 0.133374, 0.15753, 0.155137, 0.039888, 0.296787, 0.290836]"
CC(C)(C)OC(=O)N1CC(F)(F)CC1C(N)=O,"[-0.437622, 0.451354, -0.42408, -0.44207, -0.344465, 0.666555, -0.578741, -0.22743, -0.182871, 0.574448, -0.245315, -0.250139, -0.334976, 0.04248, 0.585675, -0.696971, -0.570343, 0.123706, 0.12779, 0.126469, 0.123052, 0.123145, 0.124867, 0.126002, 0.127332, 0.13072, 0.12544, 0.115559, 0.137055, 0.140341, 0.084297, 0.347403, 0.331335]"
S1(=O)(=O)N=C(c2ccc(C)cc2)C=C(C(=O)N2CCCCC2)N1C,"[1.233713, -0.552753, -0.56103, -0.535542, 0.351884, 0.009995, -0.116388, -0.160074, 0.168018, -0.376059, -0.157529, -0.104601, -0.38072, 0.167002, 0.432464, -0.536175, -0.14713, -0.017586, -0.146988, -0.120221, -0.145417, -0.025771, -0.19348, -0.20852, 0.108592, 0.111154, 0.122395, 0.121179, 0.117814, 0.115837, 0.117544, 0.140667, 0.092785, 0.072309, 0.085784, 0.078842, 0.068474, 0.071446, 0.078822, 0.091445, 0.077767, 0.066462, 0.133983, 0.122358, 0.127251]"
O=C(N1CCCCC1)/C(C#N)=C/c1cc(O)c(O)cc1,"[-0.552853, 0.470538, -0.162181, -0.024397, -0.143982, -0.122537, -0.142053, -0.020632, -0.10306, 0.289444, -0.444877, -0.056952, 0.078983, -0.278329, 0.218619, -0.479107, 0.225753, -0.472603, -0.233409, -0.127835, 0.067755, 0.063309, 0.08011, 0.088659, 0.066727, 0.069977, 0.075253, 0.081676, 0.067812, 0.090292, 0.127054, 0.137643, 0.41006, 0.41046, 0.134748, 0.109935]"
O=c1n([C@@H]2O[C@H](CO)c3c2cccc3)cc(C)c(=O)[nH]1,"[-0.582443, 0.641096, -0.200114, 0.253989, -0.338505, 0.11922, 0.049665, -0.532943, 0.006497, -0.041411, -0.108336, -0.096579, -0.085523, -0.131428, 0.014893, -0.074566, -0.343094, 0.542802, -0.538506, -0.480864, 0.080344, 0.069993, 0.082735, 0.042068, 0.366992, 0.118184, 0.111187, 0.109549, 0.119556, 0.107777, 0.123906, 0.123143, 0.121348, 0.349369]"
CC(C)=C[C@H]1C=C(C)[C@@H](C)[C@H](C(=O)O)[C@H]1C(=O)O,"[-0.376964, 0.185808, -0.371132, -0.247921, 0.041891, -0.213944, 0.101366, -0.368757, 0.031412, -0.359269, -0.15742, 0.674597, -0.547221, -0.548767, -0.154023, 0.672654, -0.539222, -0.561633, 0.110424, 0.109039, 0.113034, 0.113955, 0.115046, 0.112859, 0.100076, 0.071825, 0.102787, 0.110194, 0.115437, 0.111851, 0.066253, 0.109631, 0.11182, 0.108571, 0.107612, 0.421945, 0.105235, 0.420951]"
O=C(O)C#CC1NCCc2cc(OC(F)(F)F)ccc21,"[-0.522307, 0.730976, -0.541246, -0.300375, 0.027081, 0.146681, -0.440906, 0.020215, -0.188696, 0.103458, -0.258797, 0.297906, -0.389343, 0.968297, -0.254588, -0.257191, -0.258708, -0.236512, -0.091454, -0.020589, 0.424388, 0.069804, 0.258141, 0.076791, 0.044182, 0.095912, 0.096791, 0.147751, 0.137006, 0.115333]"
Cn1c(C(=O)NCCN)cc(Br)c1Br,"[-0.233192, 0.06378, -0.007233, 0.509526, -0.58567, -0.39073, -0.004053, 0.042931, -0.683184, -0.244213, -0.017728, -0.083113, 0.04688, -0.055801, 0.14188, 0.112736, 0.117863, 0.283745, 0.06434, 0.077056, 0.071425, 0.040894, 0.287878, 0.291126, 0.152856]"
CCc1noc(C)c1CNc1ccn(-c2ncccc2Cl)n1,"[-0.31769, -0.123997, 0.176426, -0.304994, -0.089064, 0.263594, -0.401588, -0.184125, 0.036108, -0.408178, 0.323918, -0.32639, -0.052163, 0.097509, 0.232223, -0.34565, 0.10016, -0.123274, -0.09152, 0.038592, -0.082797, -0.417103, 0.108941, 0.101797, 0.109252, 0.095952, 0.099534, 0.14787, 0.140646, 0.138506, 0.063373, 0.076211, 0.276569, 0.152353, 0.131836, 0.09603, 0.125492, 0.135644]"
Cc1oc(C)c(C(=O)NCC(c2cccs2)N2CCCC2)c1C,"[-0.392739, 0.193936, -0.214543, 0.290367, -0.414665, -0.279144, 0.561778, -0.559027, -0.418203, -0.018834, 0.047639, -0.007434, -0.169409, -0.111622, -0.200904, 0.065121, -0.231303, -0.028364, -0.141796, -0.140215, -0.02263, -0.017616, -0.338249, 0.12562, 0.125987, 0.140526, 0.132072, 0.138053, 0.141909, 0.273442, 0.082574, 0.080084, 0.070465, 0.118949, 0.12111, 0.148321, 0.056334, 0.066051, 0.064021, 0.071262, 0.069639, 0.061278, 0.051828, 0.068051, 0.10357, 0.113461, 0.12325]"
Cn1cccc1-c1nnc(C2(c3ccccc3Cl)CCOCC2)o1,"[-0.219771, 0.066299, -0.071175, -0.207442, -0.196461, -0.002677, 0.303123, -0.30849, -0.306776, 0.302102, 0.053938, 0.001008, -0.122285, -0.098561, -0.076493, -0.156739, 0.102109, -0.090585, -0.213534, 0.065872, -0.29806, 0.068435, -0.223983, -0.219674, 0.126848, 0.114053, 0.114211, 0.123603, 0.132289, 0.137694, 0.104322, 0.109319, 0.109845, 0.128703, 0.104788, 0.103229, 0.043994, 0.075865, 0.075423, 0.047594, 0.093616, 0.104425]"
Cc1ccc(N2CCN(CC(=O)NCC3=NCC(C)(C)O3)C2=O)cc1,"[-0.372885, 0.13425, -0.143955, -0.193902, 0.191383, -0.201758, -0.031847, -0.032349, -0.20166, -0.153854, 0.558865, -0.588763, -0.40277, -0.076265, 0.410021, -0.497235, -0.068222, 0.374914, -0.425127, -0.425879, -0.310422, 0.560564, -0.543915, -0.210754, -0.148834, 0.115358, 0.1152, 0.114672, 0.108343, 0.125216, 0.085285, 0.084753, 0.084192, 0.081147, 0.104933, 0.104546, 0.306631, 0.105949, 0.114274, 0.089731, 0.091367, 0.123759, 0.125658, 0.123891, 0.12688, 0.123488, 0.125449, 0.110913, 0.108762]"
CC1(C)CC(C)(c2ccc(O)cc2O)NC(=O)N1,"[-0.410586, 0.366597, -0.41538, -0.27909, 0.326599, -0.413986, -0.13818, -0.085586, -0.30045, 0.353965, -0.507827, -0.391362, 0.3136, -0.465735, -0.493141, 0.68608, -0.687316, -0.51843, 0.121656, 0.115974, 0.117427, 0.115858, 0.117757, 0.118589, 0.094178, 0.111377, 0.115493, 0.116996, 0.109167, 0.106856, 0.125078, 0.407195, 0.151868, 0.39489, 0.31287, 0.307]"
O=S(=O)(O)c1c(O)ccc2[nH]c(-c3ccccc3)nc12,"[-0.592092, 1.318351, -0.5786, -0.643012, -0.34588, 0.354841, -0.497956, -0.215276, -0.12631, 0.12189, -0.334545, 0.323325, -0.000645, -0.10166, -0.09318, -0.089095, -0.093688, -0.129114, -0.459132, 0.166488, 0.472487, 0.394645, 0.139004, 0.130675, 0.325433, 0.119018, 0.111201, 0.106919, 0.108436, 0.107471]"
O=c1c2c(oc(N3CC(C)OCC3)c1)c1c(cc2)cccc1,"[-0.53763, 0.453448, -0.137666, 0.20563, -0.197287, 0.391481, -0.178183, -0.106597, 0.220801, -0.397019, -0.307981, 0.030749, -0.061844, -0.475107, -0.027893, 0.082469, -0.158117, -0.085147, -0.1397, -0.083877, -0.096546, -0.121062, 0.094956, 0.083512, 0.03466, 0.120302, 0.120296, 0.122682, 0.057606, 0.083793, 0.078087, 0.098244, 0.166203, 0.116282, 0.117222, 0.113727, 0.103657, 0.110393, 0.105457]"
O=c1cccccc1N1CCN(CCc2ccccc2)CC1,"[-0.482339, 0.427465, -0.255568, -0.035537, -0.157063, -0.057306, -0.237619, 0.08943, -0.099769, -0.053098, -0.041532, -0.218963, -0.028945, -0.193885, 0.109956, -0.158581, -0.099305, -0.113932, -0.097254, -0.154013, -0.059197, -0.046614, 0.133879, 0.104302, 0.09565, 0.098436, 0.105453, 0.094417, 0.077393, 0.07128, 0.061487, 0.04089, 0.068989, 0.090182, 0.085969, 0.107916, 0.102713, 0.100823, 0.102072, 0.102842, 0.072125, 0.090948, 0.086227, 0.069675]"
CCC1CN(C(=O)C2COCCN2C(C)=O)CCN1CC(F)F,"[-0.32689, -0.134473, 0.0796, -0.082885, -0.165278, 0.445337, -0.527904, -0.030344, 0.034105, -0.288414, 0.037618, -0.053838, -0.204444, 0.569958, -0.467849, -0.549177, -0.052014, -0.053982, -0.208514, -0.176751, 0.447168, -0.249111, -0.236751, 0.104149, 0.097416, 0.102495, 0.072823, 0.076494, 0.056108, 0.084466, 0.088383, 0.081716, 0.08098, 0.062109, 0.072784, 0.063468, 0.095608, 0.07097, 0.154398, 0.145663, 0.15133, 0.085696, 0.076104, 0.092881, 0.055347, 0.100103, 0.104595, 0.018749]"
O=C(O)CCc1nc2ccccn2c1Br,"[-0.574543, 0.700589, -0.56188, -0.266418, -0.147617, 0.16357, -0.492822, 0.297168, -0.186966, -0.073353, -0.159346, 0.007071, -0.007763, -0.024441, -0.041983, 0.418747, 0.12222, 0.13187, 0.109991, 0.095481, 0.141083, 0.114431, 0.129638, 0.105272]"
N[C@](CCC1CCCCC1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,"[-0.69726, 0.155684, -0.198121, -0.162195, 0.034872, -0.157819, -0.123452, -0.121666, -0.126229, -0.1594, 0.601561, -0.540721, -0.519409, -0.057969, -0.243897, -0.209966, 0.684273, -0.541888, -0.546995, 0.307225, 0.299909, 0.086935, 0.091779, 0.068662, 0.070619, 0.048184, 0.071459, 0.072005, 0.062955, 0.065585, 0.062127, 0.064249, 0.06547, 0.062922, 0.066949, 0.070166, 0.381635, 0.102399, 0.126025, 0.135179, 0.13104, 0.417117]"
[s+]1(O)nc(NCCSCc2nc[nH]c2C)c(N)n1,"[0.950005, -0.53296, -0.586874, 0.337336, -0.269795, 0.027448, -0.183886, -0.114166, -0.188318, 0.073891, -0.431263, 0.154884, -0.281554, 0.165479, -0.384519, 0.42765, -0.53172, -0.594339, 0.466456, 0.267592, 0.096276, 0.101776, 0.115073, 0.135538, 0.122463, 0.123549, 0.114865, 0.331415, 0.138055, 0.138968, 0.132741, 0.309242, 0.368692]"
O=C1CC(C(=O)O)C(c2ccoc2Br)N1,"[-0.5895, 0.585163, -0.278072, -0.14918, 0.669055, -0.550602, -0.540992, 0.14586, -0.080661, -0.233395, 0.042092, -0.147341, 0.133122, -0.05312, -0.442526, 0.135528, 0.134827, 0.118377, 0.425278, 0.068377, 0.149743, 0.123354, 0.334612]"
O=C(O)CSc1nc2ccccc2nc1N1CCOCC1,"[-0.554383, 0.703538, -0.566511, -0.295441, -0.023954, 0.108013, -0.327149, 0.16526, -0.161342, -0.086532, -0.089278, -0.158753, 0.158419, -0.352339, 0.261043, -0.210892, -0.061906, 0.033181, -0.29592, 0.036105, -0.071049, 0.431137, 0.153129, 0.152811, 0.122406, 0.110083, 0.11014, 0.121223, 0.091325, 0.079442, 0.074218, 0.045923, 0.079775, 0.055342, 0.080494, 0.082438]"
CCn1cc(C=C[C@@H](C)c2cn(CC)c(=O)[nH]c2=O)c(=O)[nH]c1=O,"[-0.355179, 0.02469, -0.124243, 0.034165, -0.138284, -0.128928, -0.12802, 0.070888, -0.360377, -0.161834, 0.024863, -0.127827, 0.021907, -0.35384, 0.628527, -0.596528, -0.474773, 0.540794, -0.551359, 0.546045, -0.548155, -0.483748, 0.628672, -0.591641, 0.121302, 0.110019, 0.119663, 0.079104, 0.095389, 0.116317, 0.119459, 0.089367, 0.079461, 0.10314, 0.113137, 0.114362, 0.116708, 0.097211, 0.078196, 0.121142, 0.119715, 0.108448, 0.346628, 0.355418]"
NCC(=O)N1CCc2cc(Br)cc(Cl)c21,"[-0.667831, -0.072871, 0.483687, -0.519888, -0.195449, -0.01387, -0.171796, 0.071747, -0.201834, 0.122816, -0.131593, -0.212421, 0.092067, -0.080273, 0.072518, 0.288848, 0.295816, 0.093514, 0.098119, 0.085879, 0.074044, 0.10808, 0.103954, 0.134037, 0.142697]"
S(=NS(=O)(=O)c1ccc(NC(=O)C)cc1)(CC)CC,"[0.552662, -0.780758, 1.196922, -0.615809, -0.639478, -0.106649, -0.061378, -0.1897, 0.251534, -0.454299, 0.647527, -0.587666, -0.480217, -0.186509, -0.058302, -0.149871, -0.328859, -0.192638, -0.319999, 0.122361, 0.131105, 0.32476, 0.157799, 0.156312, 0.14268, 0.129616, 0.124979, 0.118103, 0.135209, 0.117057, 0.12921, 0.108891, 0.138432, 0.119433, 0.11233, 0.108406, 0.126803]"
COC(=O)CCN1CCN(c2noc(C(C)(C)C)n2)C(C)C1,"[-0.127408, -0.251243, 0.633701, -0.557399, -0.314419, -0.020722, -0.211798, -0.05752, -0.048052, -0.210984, 0.406139, -0.340508, -0.107037, 0.369929, 0.187927, -0.379506, -0.373187, -0.382935, -0.509328, 0.154798, -0.380788, -0.094593, 0.10185, 0.10188, 0.109779, 0.128913, 0.12969, 0.076614, 0.050586, 0.07424, 0.086009, 0.065306, 0.090822, 0.121512, 0.118363, 0.11754, 0.11831, 0.112534, 0.113693, 0.117651, 0.117328, 0.120425, 0.042567, 0.115849, 0.117679, 0.106238, 0.074965, 0.08459]"
CC(C)(C)OC(=O)C(c1ccccc1Cl)C(N)C(=O)O,"[-0.416948, 0.453406, -0.435338, -0.443775, -0.332994, 0.58297, -0.518687, -0.179514, 0.031224, -0.123165, -0.101421, -0.078649, -0.152077, 0.104391, -0.073198, 0.064541, -0.678634, 0.615996, -0.558856, -0.542803, 0.121, 0.12288, 0.120406, 0.123839, 0.123102, 0.128229, 0.128956, 0.129084, 0.112052, 0.124872, 0.114195, 0.106708, 0.110891, 0.124028, 0.094238, 0.281804, 0.29708, 0.420169]"
CC1CC(C(N)=O)c2ccccc2N1Cc1cc(=O)n2ccccc2n1,"[-0.382417, 0.168372, -0.204249, -0.123105, 0.61962, -0.714519, -0.578273, -0.005448, -0.139545, -0.125403, -0.094078, -0.188823, 0.143064, -0.208298, -0.097294, 0.300653, -0.390226, 0.51584, -0.554734, -0.099769, 0.046271, -0.163394, -0.021908, -0.201304, 0.365364, -0.510707, 0.1111, 0.112074, 0.113867, 0.055695, 0.093315, 0.089755, 0.083348, 0.336324, 0.356396, 0.097116, 0.102834, 0.105059, 0.117985, 0.085844, 0.107386, 0.15051, 0.123155, 0.134976, 0.12278, 0.144794]"
N#CCc1nsc(-c2cccc(Br)c2)n1,"[-0.458739, 0.344027, -0.233654, 0.407927, -0.41946, 0.179004, 0.167482, 0.052731, -0.095792, -0.066083, -0.119852, 0.120672, -0.122307, -0.16319, -0.419606, 0.16471, 0.165201, 0.116986, 0.121152, 0.129715, 0.129076]"
COC(=O)CC1(N)CCCN(C(=O)OC(C)(C)C)C1,"[-0.130101, -0.261289, 0.633316, -0.526904, -0.368018, 0.314533, -0.751816, -0.219678, -0.138316, -0.011536, -0.212836, 0.663384, -0.597901, -0.360179, 0.451348, -0.420224, -0.437691, -0.439967, -0.092254, 0.10293, 0.102108, 0.112611, 0.127933, 0.140243, 0.290909, 0.287414, 0.081588, 0.091884, 0.075707, 0.088946, 0.069226, 0.061057, 0.119822, 0.119318, 0.118709, 0.122573, 0.120178, 0.126405, 0.12747, 0.120358, 0.12579, 0.076592, 0.096358]"
O=C(Cn1ccn(-c2cccc(Cl)c2)c1=O)Nc1ccccc1,"[-0.522602, 0.547562, -0.156752, -0.107238, -0.108302, -0.125009, -0.129415, 0.212837, -0.196872, -0.05368, -0.18091, 0.174392, -0.130501, -0.242535, 0.538653, -0.572944, -0.423838, 0.247325, -0.197856, -0.080163, -0.124649, -0.082324, -0.207927, 0.123805, 0.116093, 0.14461, 0.141531, 0.124812, 0.116174, 0.125775, 0.145209, 0.31464, 0.127661, 0.108558, 0.103447, 0.107236, 0.123196]"
COc1cccc2cc(C(N)=O)c(=Nc3cc(F)cc(F)c3)oc12,"[-0.132381, -0.179683, 0.160785, -0.206702, -0.090984, -0.142727, -0.014696, -0.020152, -0.182791, 0.61254, -0.676947, -0.597346, 0.429782, -0.465764, 0.322273, -0.353173, 0.352601, -0.161345, -0.401267, 0.355138, -0.162038, -0.357657, -0.191704, 0.144968, 0.113955, 0.099963, 0.098205, 0.127027, 0.115989, 0.120313, 0.133662, 0.351526, 0.314777, 0.15618, 0.169686, 0.157986]"
Cc1cnc(NS(=O)(=O)c2ccc(CCC(C)C)cc2)o1,"[-0.390904, 0.22958, -0.133781, -0.505976, 0.546041, -0.585529, 1.193289, -0.563429, -0.558882, -0.135528, -0.049135, -0.151633, 0.149345, -0.185884, -0.152827, 0.126079, -0.363005, -0.365764, -0.147072, -0.063932, -0.248398, 0.137852, 0.127925, 0.124611, 0.140343, 0.362928, 0.119256, 0.122618, 0.091052, 0.087683, 0.076033, 0.068385, 0.042594, 0.1034, 0.103641, 0.098571, 0.101039, 0.099849, 0.104742, 0.121513, 0.123309]"
Cc1cc(-n2c(C)nnc2SCC(=O)O)n(C)n1,"[-0.377892, 0.25865, -0.362747, 0.170143, -0.149932, 0.340941, -0.418108, -0.316865, -0.298837, 0.192642, -0.019989, -0.296148, 0.715828, -0.549753, -0.548962, 0.151016, -0.243676, -0.382213, 0.129317, 0.123898, 0.13057, 0.168768, 0.142425, 0.144135, 0.157808, 0.156552, 0.166536, 0.430945, 0.128106, 0.117478, 0.139365]"
NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1,"[-0.662663, -0.024814, 0.235235, -0.438595, 0.252781, -0.228885, -0.076843, -0.165707, -0.077901, -0.22628, -0.223127, -0.019016, -0.206307, -0.076403, 0.084959, -0.161141, -0.095121, -0.110115, -0.09985, -0.132097, -0.022883, -0.219646, 0.266569, 0.275952, 0.070575, 0.066131, 0.267178, 0.11129, 0.097614, 0.097253, 0.099954, 0.10274, 0.095013, 0.088945, 0.07058, 0.056195, 0.082208, 0.05083, 0.104445, 0.100495, 0.099283, 0.103376, 0.099778, 0.036337, 0.064705, 0.087464, 0.099511]"
COc1cc(CC(C)(N)C(C)C)cc(OC)c1OC,"[-0.127231, -0.196586, 0.179633, -0.298778, 0.153363, -0.241774, 0.312506, -0.395818, -0.736134, 0.038173, -0.359078, -0.35677, -0.319154, 0.183127, -0.18949, -0.125048, 0.003747, -0.208575, -0.136963, 0.092361, 0.09894, 0.092998, 0.127905, 0.090051, 0.091626, 0.110082, 0.115894, 0.114489, 0.285606, 0.279154, 0.04479, 0.100996, 0.093691, 0.104168, 0.102338, 0.093472, 0.097529, 0.110728, 0.097702, 0.09678, 0.105594, 0.10052, 0.089027, 0.08441]"
O=C(c1ccccc1)C(c1ccccn1)n1nnc2ccccc12,"[-0.416292, 0.403264, -0.042448, -0.081871, -0.09656, -0.066935, -0.092948, -0.096451, -0.073252, 0.211094, -0.156336, -0.030205, -0.149381, 0.096871, -0.372162, 0.034037, -0.091633, -0.25637, 0.102929, -0.127929, -0.106953, -0.076839, -0.157287, 0.076048, 0.112463, 0.111749, 0.106374, 0.112344, 0.104003, 0.107014, 0.126291, 0.112939, 0.119739, 0.084281, 0.127348, 0.109114, 0.112731, 0.121219]"
COC(=O)C1CC(F)(F)CN1C(=O)OCc1ccccc1,"[-0.129047, -0.251783, 0.566963, -0.509363, 0.003257, -0.326778, 0.568605, -0.242162, -0.245156, -0.191412, -0.212504, 0.658014, -0.583687, -0.29969, 0.036072, 0.068271, -0.151091, -0.093429, -0.10626, -0.095349, -0.138622, 0.106812, 0.10523, 0.114406, 0.109432, 0.144242, 0.139996, 0.134776, 0.115856, 0.085353, 0.084888, 0.10766, 0.10463, 0.104377, 0.105444, 0.11205]"
CC(C#N)c1c[nH]c(-c2ccc(Br)cc2)n1,"[-0.358071, 0.033239, 0.290245, -0.47053, 0.123574, -0.104188, -0.267053, 0.280174, 0.004486, -0.086328, -0.135968, 0.113058, -0.138993, -0.134977, -0.115092, -0.467757, 0.122683, 0.119447, 0.127984, 0.11977, 0.136405, 0.317894, 0.116532, 0.129934, 0.127408, 0.116124]"
OC1c2ccccc2-c2c(F)c(F)c(F)c(F)c21,"[-0.546281, 0.216376, 0.004028, -0.119863, -0.097322, -0.095091, -0.131084, 0.043894, -0.066166, 0.148204, -0.110526, 0.082428, -0.098878, 0.081052, -0.09896, 0.152203, -0.116741, -0.126805, 0.379964, 0.055939, 0.115757, 0.107331, 0.108578, 0.111963]"
Cn1cc(I)nc1C(C)(C)C,"[-0.223219, 0.046232, -0.177401, 0.093464, -0.090858, -0.445508, 0.222812, 0.208589, -0.383358, -0.369425, -0.3883, 0.1127, 0.114976, 0.128338, 0.140955, 0.103513, 0.117791, 0.117446, 0.110551, 0.109734, 0.112163, 0.118552, 0.115783, 0.104467]"
OCC(Cc1ccc2c(c1)OCCO2)c1cccs1,"[-0.547744, 0.093051, -0.043199, -0.190582, 0.098484, -0.163363, -0.191186, 0.129154, 0.143706, -0.254917, -0.24585, 0.01699, 0.020192, -0.246973, 0.009948, -0.183114, -0.114617, -0.202233, 0.049174, 0.357342, 0.04664, 0.070499, 0.078314, 0.089832, 0.088047, 0.103317, 0.128717, 0.133062, 0.076699, 0.093088, 0.090224, 0.074066, 0.122432, 0.121743, 0.149058]"
O[C@H](c1ccccc1)[C@H](c1ccccc1)Cn1nncc1,"[-0.552911, 0.194126, 0.013984, -0.145521, -0.091672, -0.103362, -0.086998, -0.130869, -0.088103, 0.079902, -0.157978, -0.0897, -0.107226, -0.092252, -0.138565, -0.087115, 0.148797, -0.16241, -0.240384, -0.083308, -0.103192, 0.376017, 0.0366, 0.105948, 0.105085, 0.102302, 0.103665, 0.110323, 0.089986, 0.102623, 0.102543, 0.103249, 0.105153, 0.110429, 0.098167, 0.095356, 0.138316, 0.138994]"
CN(Cc1cc[nH]n1)C(c1ccccc1)C(F)(F)F,"[-0.232667, -0.149593, -0.077935, 0.173656, -0.29097, -0.026494, -0.110638, -0.343962, -0.127348, 0.063473, -0.140162, -0.089126, -0.097475, -0.089335, -0.134064, 0.732204, -0.258105, -0.248195, -0.238319, 0.085586, 0.110685, 0.102692, 0.090249, 0.072461, 0.150977, 0.122435, 0.320445, 0.101204, 0.106035, 0.10636, 0.103554, 0.107462, 0.104912]"
Clc1ccc(C(=O)ON=C(N)c2sc([N+]([O-])=O)cn2)cc1,"[-0.120333, 0.176381, -0.157342, -0.058207, -0.081648, 0.543195, -0.500129, -0.129381, -0.308933, 0.359884, -0.627083, 0.108133, 0.142644, -0.066381, 0.60127, -0.38083, -0.382626, 0.057041, -0.2986, -0.062856, -0.152892, 0.134617, 0.123544, 0.349117, 0.333743, 0.141856, 0.121986, 0.133829]"
CC(C)N1CCC2(CC1)CN(C)C(=O)CC2C(F)(F)F,"[-0.387539, 0.204617, -0.386072, -0.227718, -0.014375, -0.220176, 0.13425, -0.209149, -0.01861, -0.081768, -0.138813, -0.213673, 0.526384, -0.570729, -0.275213, -0.218292, 0.762427, -0.258424, -0.249491, -0.244046, 0.114293, 0.114378, 0.103483, 0.015355, 0.102323, 0.112327, 0.110358, 0.058107, 0.052241, 0.091276, 0.084448, 0.085071, 0.085163, 0.075584, 0.041548, 0.06944, 0.081244, 0.105169, 0.11686, 0.102153, 0.124737, 0.126816, 0.114037]"
N#Cc1cnn(C(=O)CN2C(=O)CSc3ccccc32)c1N,"[-0.476627, 0.310314, -0.213861, 0.041765, -0.299597, -0.058689, 0.521579, -0.46066, -0.168187, -0.172266, 0.538314, -0.519074, -0.288296, -0.044527, -0.030802, -0.116904, -0.109368, -0.079957, -0.178157, 0.144885, 0.377833, -0.613737, 0.141698, 0.127019, 0.151721, 0.147492, 0.164199, 0.117607, 0.11184, 0.108088, 0.113382, 0.352704, 0.360267]"
NCC(=O)c1noc2ccc(Br)cc12,"[-0.666622, -0.064038, 0.421177, -0.425145, 0.037141, -0.177404, -0.062581, 0.19296, -0.155489, -0.10601, 0.099216, -0.120594, -0.137725, -0.035199, 0.28709, 0.290332, 0.103996, 0.103969, 0.146743, 0.130548, 0.137635]"
CNC(=O)c1nnsc1Sc1c(C(=O)NC)nnn1C(C)C,"[-0.171302, -0.357213, 0.510772, -0.541962, 0.00914, -0.125408, -0.172598, 0.234305, -0.087144, 0.056515, 0.008266, -0.018412, 0.525658, -0.57727, -0.341551, -0.167941, -0.223316, -0.131699, 0.095993, 0.204981, -0.396805, -0.390784, 0.118435, 0.099595, 0.101476, 0.319513, 0.310168, 0.112712, 0.094571, 0.102534, 0.069217, 0.111884, 0.131432, 0.120415, 0.118946, 0.132892, 0.113984]"
CCOC(=O)c1cc(CC)sc1-n1nnc(C(N)=O)c1C,"[-0.364363, 0.122875, -0.277145, 0.587192, -0.520666, -0.113208, -0.199946, 0.067324, -0.107226, -0.323558, 0.059476, 0.045413, 0.052516, -0.135458, -0.213281, -0.0971, 0.603818, -0.689105, -0.589192, 0.213454, -0.399225, 0.117668, 0.117421, 0.115364, 0.069067, 0.068672, 0.144819, 0.093297, 0.099349, 0.107235, 0.108772, 0.104649, 0.360122, 0.33707, 0.13645, 0.150808, 0.14664]"
O1[C@H]([C@H](O)CO)[C@@H](C=Cc2ccccc2)c2c(cc(C)cc2C)C1,"[-0.306788, 0.12547, 0.157367, -0.5467, 0.043948, -0.566038, -0.048419, -0.100569, -0.158018, 0.109239, -0.150832, -0.097631, -0.114707, -0.095501, -0.145332, -0.038849, 0.024826, -0.233589, 0.165633, -0.372398, -0.241514, 0.127818, -0.369097, 0.034686, 0.039862, 0.046461, 0.375094, 0.053212, 0.060488, 0.389112, 0.076368, 0.096961, 0.099785, 0.104679, 0.101591, 0.102145, 0.100775, 0.103038, 0.109188, 0.114773, 0.115856, 0.115563, 0.108122, 0.116507, 0.115853, 0.112234, 0.056123, 0.083204]"
N#Cc1c(Br)nc(C=Cc2ccccc2)c(C#N)c1N,"[-0.427559, 0.286475, -0.173861, 0.264453, -0.067924, -0.390139, 0.290522, -0.193999, -0.036766, 0.080524, -0.130487, -0.096928, -0.08534, -0.094435, -0.125693, -0.178834, 0.292401, -0.434336, 0.334063, -0.596799, 0.117649, 0.112088, 0.113314, 0.109207, 0.104771, 0.107298, 0.110288, 0.349781, 0.360267]"
N1=C(C)CC2(N1c1ccccc1)N=C(N)Nc1nc3c(n12)cccc3,"[-0.311519, 0.285869, -0.401373, -0.319141, 0.459514, -0.127693, 0.167796, -0.176441, -0.08176, -0.118568, -0.078539, -0.165703, -0.628939, 0.609462, -0.699334, -0.461733, 0.47295, -0.540373, 0.165484, 0.107448, -0.255236, -0.166871, -0.110263, -0.117512, -0.170019, 0.131304, 0.132223, 0.130873, 0.140565, 0.134969, 0.109979, 0.101301, 0.099991, 0.104445, 0.109112, 0.338988, 0.347466, 0.345676, 0.107621, 0.101765, 0.102397, 0.123819]"
CC(C)(c1ccccc1)c1n[nH]c2nc3ccc(N)cc3n12,"[-0.381289, 0.13068, -0.375279, 0.052032, -0.145832, -0.099538, -0.105502, -0.097957, -0.129535, 0.250423, -0.310139, -0.2352, 0.405692, -0.538706, 0.125976, -0.142972, -0.240343, 0.307692, -0.677514, -0.32789, 0.118517, -0.164712, 0.116767, 0.123445, 0.12586, 0.113308, 0.120355, 0.125371, 0.105012, 0.103345, 0.102821, 0.105277, 0.098974, 0.323211, 0.124439, 0.119567, 0.322768, 0.32384, 0.12704]"
O=c1n(N2C(=O)c3c(cccc3)C2=O)c(=O)c2c([nH]1)cccc2,"[-0.549517, 0.622645, -0.143378, -0.168538, 0.485348, -0.44261, -0.064322, -0.064969, -0.068249, -0.070881, -0.070523, -0.069089, 0.487521, -0.443094, 0.487588, -0.483286, -0.154701, 0.24957, -0.431522, -0.202993, -0.039337, -0.125813, -0.05967, 0.128451, 0.114381, 0.117145, 0.128228, 0.35139, 0.131933, 0.110365, 0.115348, 0.12258]"
O=C(NO)/C(=C/c1n(C)cc(C(=O)/C=C/c2ccccc2)c1)CC,"[-0.537612, 0.486006, -0.250655, -0.394792, -0.013721, -0.187729, 0.130317, 0.047658, -0.224768, -0.091016, -0.12073, 0.437578, -0.503965, -0.245974, -0.04808, 0.091046, -0.14056, -0.091839, -0.101905, -0.093611, -0.141865, -0.247676, -0.104102, -0.323595, 0.296171, 0.37878, 0.115012, 0.12042, 0.13045, 0.116338, 0.126965, 0.11297, 0.114035, 0.10823, 0.103249, 0.104996, 0.105381, 0.112992, 0.141257, 0.087441, 0.083407, 0.107701, 0.110949, 0.094848]"
COCC(NC(=O)c1cc(OC)ccc1Br)C(=O)OC,"[-0.135786, -0.244997, 0.010204, -0.00864, -0.42354, 0.539583, -0.54046, -0.050728, -0.215998, 0.267439, -0.208439, -0.133473, -0.219901, -0.103598, 0.051989, -0.123819, 0.571228, -0.526433, -0.24199, -0.124141, 0.085884, 0.086696, 0.103654, 0.065178, 0.081752, 0.096839, 0.304731, 0.146132, 0.113027, 0.098678, 0.098852, 0.128473, 0.127112, 0.105007, 0.106048, 0.113439]"
Brc1ccc2c(c1)CN1CCCC1=N2,"[-0.156757, 0.102577, -0.142235, -0.15056, 0.197591, 0.008194, -0.1926, -0.019105, -0.1422, -0.0188, -0.129205, -0.214933, 0.377529, -0.558767, 0.123267, 0.122323, 0.126091, 0.06919, 0.074062, 0.064376, 0.068534, 0.084545, 0.08214, 0.111965, 0.112777]"
[N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccccc1,"[-0.130036, 0.356746, -0.310374, 0.41015, -0.499302, 0.081958, -0.226409, 0.101663, -0.156395, -0.093003, -0.111656, -0.089307, -0.156798, -0.495694, 0.681021, -0.584705, -0.46829, 0.25887, -0.211683, -0.079451, -0.139681, -0.080552, -0.22273, 0.158978, 0.078355, 0.108994, 0.102581, 0.109301, 0.104819, 0.104276, 0.10196, 0.113665, 0.308827, 0.32066, 0.127851, 0.104774, 0.100562, 0.102957, 0.117098]"
Fc1c(N2CCCC2)cc2[n+](=O)c3c(n(O)c2c1)CCCC3,"[-0.11768, 0.265752, 0.110484, -0.061833, -0.016965, -0.138477, -0.135716, -0.033959, -0.262101, 0.054777, 0.311171, -0.372516, 0.038983, 0.135249, 0.17199, -0.360089, 0.096275, -0.288609, -0.189655, -0.120152, -0.122143, -0.180435, 0.083552, 0.078111, 0.093311, 0.084557, 0.0925, 0.083595, 0.082976, 0.076729, 0.134719, 0.406668, 0.170467, 0.124722, 0.115716, 0.094461, 0.086264, 0.094623, 0.084986, 0.113817, 0.113877]"
Cn1c(-c2ccccc2)cnc1C(=O)Nc1ccccc1F,"[-0.221536, 0.043153, 0.057583, 0.04486, -0.13608, -0.093416, -0.098697, -0.09065, -0.133414, -0.080472, -0.402334, 0.098338, 0.478627, -0.521654, -0.405267, 0.1243, -0.169097, -0.109869, -0.083467, -0.221913, 0.21244, -0.132376, 0.125888, 0.115126, 0.121354, 0.113915, 0.109011, 0.107255, 0.108091, 0.110939, 0.126063, 0.314066, 0.128992, 0.10721, 0.110325, 0.142708]"
S1(=O)(=O)C2(N(c3ccccc3)C(=O)C1)c1c(cccc1)N(C)C2=O,"[1.085351, -0.54019, -0.537829, -0.060516, -0.225924, 0.187198, -0.157446, -0.078142, -0.101861, -0.074899, -0.163668, 0.554917, -0.503474, -0.444183, -0.07639, 0.14534, -0.193326, -0.057393, -0.122974, -0.075678, -0.104846, -0.203407, 0.433414, -0.478392, 0.129519, 0.110034, 0.107509, 0.106572, 0.115192, 0.199476, 0.198983, 0.123236, 0.110576, 0.110581, 0.119675, 0.118728, 0.11348, 0.130758]"
CN(Cc1nn(C)c(Cl)c1Cl)S(=O)(=O)c1cnn(C)c1,"[-0.214582, -0.2748, -0.048627, 0.11986, -0.340916, 0.179342, -0.244145, 0.064808, -0.048119, -0.083637, -0.053411, 1.136357, -0.580036, -0.58129, -0.241612, 0.008912, -0.315919, 0.235219, -0.2594, -0.055194, 0.097332, 0.114877, 0.108078, 0.111469, 0.079992, 0.121292, 0.123396, 0.142675, 0.14468, 0.127774, 0.137108, 0.135712, 0.152805]"
CC(=O)c1sc(Nc2ccccc2)[n+](N2CCOCC2)c1C,"[-0.465849, 0.539968, -0.462319, -0.223931, 0.130217, 0.265329, -0.323828, 0.195689, -0.168365, -0.070136, -0.075767, -0.070166, -0.169135, -0.030455, -0.066167, -0.107074, 0.052312, -0.285783, 0.03686, -0.108797, 0.23731, -0.401698, 0.160588, 0.164235, 0.145778, 0.330939, 0.133988, 0.119025, 0.115079, 0.120334, 0.127649, 0.107565, 0.087536, 0.087961, 0.062082, 0.053187, 0.098612, 0.11623, 0.088559, 0.161718, 0.156124, 0.134599]"
CNCC(=O)NC(C)c1c(C)cc(C)cc1OC,"[-0.179525, -0.382, -0.13148, 0.540368, -0.57668, -0.455393, 0.207671, -0.390804, -0.147174, 0.141835, -0.373716, -0.268205, 0.189617, -0.370723, -0.319424, 0.222523, -0.188365, -0.133542, 0.069733, 0.093611, 0.088886, 0.242485, 0.093513, 0.097429, 0.276991, 0.06232, 0.113153, 0.111458, 0.115187, 0.120902, 0.120664, 0.123051, 0.107212, 0.11733, 0.116682, 0.118465, 0.118196, 0.109502, 0.099159, 0.099087]"
NC(=O)c1cc(N)cnc1Sc1cccc(Cl)c1,"[-0.713095, 0.615868, -0.569289, -0.099479, -0.187367, 0.263816, -0.667179, -0.017203, -0.313997, 0.14405, -0.107684, 0.09612, -0.148462, -0.058745, -0.171895, 0.167289, -0.137431, -0.202919, 0.356006, 0.35003, 0.136638, 0.340143, 0.334997, 0.102469, 0.11823, 0.112018, 0.125718, 0.131353]"
CCC(C)C(C)Nc1ccc(-n2cc[nH]c2=O)cc1,"[-0.324027, -0.103698, 0.015256, -0.354758, 0.170277, -0.38755, -0.435214, 0.237836, -0.207718, -0.152853, 0.153353, -0.143788, -0.136574, -0.069666, -0.386765, 0.599234, -0.624072, -0.167912, -0.207459, 0.097477, 0.098638, 0.09801, 0.063493, 0.064934, 0.051621, 0.103091, 0.108331, 0.104709, 0.044093, 0.113045, 0.110039, 0.110161, 0.263715, 0.121209, 0.123878, 0.13613, 0.132121, 0.348274, 0.118781, 0.11435]"
COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccon3)nn1C)C2,"[-0.134711, -0.185559, 0.148522, -0.272882, 0.08075, -0.010174, -0.241425, 0.143455, -0.205431, -0.126999, 0.016593, -0.039758, -0.036626, 0.537556, -0.503815, -0.407785, 0.352922, -0.339097, 0.071705, -0.050129, -0.308174, -0.364013, 0.216744, -0.244524, -0.182216, 0.09937, 0.099274, 0.111175, 0.130401, 0.128103, 0.094319, 0.092419, 0.088422, 0.312396, 0.172479, 0.132094, 0.137587, 0.12458, 0.122144, 0.120208, 0.120101]"
COC(=O)C12CC=CCC1(CC1(C)OCCO1)CC=CC2,"[-0.126213, -0.255259, 0.565701, -0.508968, -0.026574, -0.158378, -0.122517, -0.112761, -0.175666, 0.14739, -0.323113, 0.514668, -0.459836, -0.354183, 0.039823, 0.037183, -0.330891, -0.185029, -0.105949, -0.135556, -0.151105, 0.101336, 0.109182, 0.102233, 0.091578, 0.088471, 0.094162, 0.089304, 0.085503, 0.085659, 0.099159, 0.091376, 0.128258, 0.132503, 0.129329, 0.053223, 0.073352, 0.058669, 0.066792, 0.093885, 0.088082, 0.091217, 0.09346, 0.090941, 0.089558]"
O=C(O[C@@H]1C[C@@H]2[N@+](CC#C)(C)[C@H](C1)CC2)[C@@H](c1ccccc1)CO,"[-0.493836, 0.60489, -0.335552, 0.222935, -0.243093, 0.110976, 0.128266, -0.035303, -0.011223, -0.284818, -0.269631, 0.110325, -0.255945, -0.187201, -0.188687, -0.213263, 0.080514, -0.154948, -0.075586, -0.098812, -0.077266, -0.142898, 0.109068, -0.530245, 0.062648, 0.114529, 0.124303, 0.09022, 0.138901, 0.13356, 0.258943, 0.118968, 0.122994, 0.145657, 0.088004, 0.091187, 0.126973, 0.102021, 0.118706, 0.099557, 0.117727, 0.125896, 0.111937, 0.106585, 0.107599, 0.110564, 0.116125, 0.078294, 0.051764, 0.367672]"
CC1=C(c2ccc(NC(=O)c3c(F)cccc3F)cc2)CNCC1,"[-0.369554, 0.097202, -0.080706, 0.071347, -0.125377, -0.181016, 0.233963, -0.428147, 0.572291, -0.520881, -0.298849, 0.30559, -0.1454, -0.253188, -0.01929, -0.251102, 0.311915, -0.14013, -0.191069, -0.130689, -0.018893, -0.44008, 0.017384, -0.20189, 0.11263, 0.108605, 0.111218, 0.110113, 0.130564, 0.314002, 0.146074, 0.115801, 0.147291, 0.116007, 0.106751, 0.073071, 0.065687, 0.241957, 0.059774, 0.063778, 0.078526, 0.084719]"
CCC(N)c1c(C)nc2c(Cl)cc(C(F)(F)F)cn12,"[-0.323616, -0.119498, 0.179845, -0.70717, -0.059801, 0.21893, -0.37757, -0.485943, 0.219632, 0.073314, -0.069095, -0.163352, -0.178013, 0.771986, -0.248708, -0.248175, -0.249465, 0.002119, 0.020715, 0.10273, 0.09787, 0.100715, 0.079184, 0.077182, 0.053533, 0.289598, 0.291087, 0.138533, 0.1268, 0.120582, 0.142518, 0.123532]"
S=c1[nH]c(N)nc(-c2cc(OC)c(OC)cc2)c1,"[-0.578999, 0.343242, -0.367736, 0.612923, -0.686541, -0.536442, 0.2922, 0.017428, -0.22992, 0.156838, -0.195494, -0.125686, 0.149653, -0.181057, -0.136344, -0.217079, -0.121116, -0.325264, 0.32549, 0.358237, 0.352986, 0.132688, 0.094003, 0.091928, 0.091402, 0.09995, 0.098837, 0.110731, 0.122255, 0.10712, 0.143766]"
CN(C)C(=O)NCc1ncn2c1CN(S(C)(=O)=O)CCC2,"[-0.216561, -0.172613, -0.210788, 0.602304, -0.579543, -0.46095, 0.000193, 0.071922, -0.46149, 0.068761, -0.016673, 0.030491, -0.056351, -0.327886, 1.217367, -0.522915, -0.593935, -0.594744, -0.010113, -0.174442, -0.023848, 0.118715, 0.093012, 0.101107, 0.099451, 0.089267, 0.110663, 0.286603, 0.090063, 0.090674, 0.110752, 0.087303, 0.084993, 0.181467, 0.193415, 0.184677, 0.07034, 0.089047, 0.087616, 0.092007, 0.077933, 0.092709]"
O=C1O[C@@H]2C(=O)OC[C@]3(C)[C@]24[C@@]1(O)CC[C@H]4C(C)(C)C3,"[-0.496663, 0.521628, -0.258375, 0.029168, 0.564049, -0.510448, -0.273753, 0.006846, 0.131436, -0.374034, -0.050525, 0.191218, -0.522626, -0.211343, -0.142403, -0.058596, 0.215047, -0.392841, -0.388652, -0.244581, 0.093351, 0.09139, 0.079312, 0.115425, 0.107662, 0.11732, 0.391635, 0.097173, 0.105118, 0.075371, 0.085611, 0.065803, 0.109917, 0.104185, 0.112045, 0.112329, 0.111892, 0.105265, 0.097903, 0.086741]"
Clc1cc2c3c(c1)C1(C(=O)N3CCO2)C(=O)NC(=O)C1,"[-0.135257, 0.162373, -0.266125, 0.208809, 0.003742, 0.015734, -0.213163, -0.095312, 0.486869, -0.495404, -0.159687, -0.044684, 0.033248, -0.234169, 0.562193, -0.493531, -0.479944, 0.613725, -0.519221, -0.307432, 0.156989, 0.137838, 0.09649, 0.110001, 0.100611, 0.079571, 0.368072, 0.153489, 0.154176]"
C#Cc1cc(C#N)cn(Cc2ccc(Cl)nc2)c1=O,"[-0.325199, 0.001156, -0.01933, -0.071141, -0.037305, 0.278135, -0.444576, 0.036453, -0.042771, -0.077321, 0.014044, -0.050108, -0.18599, 0.301322, -0.129978, -0.35888, 0.061035, 0.447294, -0.521731, 0.250801, 0.145018, 0.128908, 0.12375, 0.108129, 0.126325, 0.145184, 0.096778]"
CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)O)n2)n1,"[-0.470864, 0.644562, -0.594021, -0.436277, 0.312494, -0.237603, 0.104802, -0.230681, 0.107985, 0.490485, -0.50852, -0.399981, 0.325811, -0.218753, 0.117462, -0.232994, 0.055199, 0.589694, -0.533197, -0.51204, -0.44819, -0.496022, 0.151733, 0.151301, 0.157044, 0.335864, 0.134359, 0.124553, 0.124441, 0.125646, 0.314457, 0.157536, 0.126914, 0.127828, 0.128376, 0.410599]"
Cn1c(=O)c2c(=O)[nH]c(-c3ccco3)nc2n(C)c1=O,"[-0.200332, -0.206529, 0.525802, -0.512928, -0.382737, 0.580424, -0.544339, -0.41264, 0.378897, 0.084767, -0.1731, -0.190303, 0.074959, -0.118922, -0.469588, 0.379251, -0.144013, -0.198113, 0.581937, -0.556599, 0.121045, 0.115907, 0.125688, 0.340408, 0.156292, 0.153506, 0.127175, 0.115785, 0.131329, 0.116972]"
NC(=O)C1(NC2CCCCCC2)CN2CCC1CC2,"[-0.677717, 0.575164, -0.576545, 0.085875, -0.48644, 0.155619, -0.175547, -0.118736, -0.121028, -0.116939, -0.115339, -0.179094, -0.10888, -0.233746, -0.027338, -0.176859, -0.018107, -0.183726, -0.026514, 0.345747, 0.326406, 0.241101, 0.034756, 0.074174, 0.069557, 0.063518, 0.061194, 0.062857, 0.059828, 0.062528, 0.059866, 0.065694, 0.065305, 0.072064, 0.077888, 0.085092, 0.076434, 0.060511, 0.066629, 0.078222, 0.067554, 0.061279, 0.073701, 0.076989, 0.074463, 0.062537]"
COCC(C)NC(=O)Cn1c(=O)n(C2=CCCCC2)c2ccccc12,"[-0.135267, -0.254057, -0.007745, 0.175524, -0.391826, -0.453919, 0.540436, -0.554907, -0.148514, -0.203661, 0.574354, -0.541649, -0.24571, 0.170594, -0.175552, -0.109175, -0.125848, -0.110437, -0.192756, 0.110456, -0.172725, -0.118583, -0.110587, -0.179442, 0.106255, 0.106862, 0.083587, 0.074792, 0.064601, 0.07049, 0.063414, 0.117895, 0.116448, 0.121403, 0.311953, 0.11461, 0.122485, 0.115566, 0.078045, 0.079273, 0.0711, 0.066531, 0.070181, 0.072567, 0.083618, 0.103082, 0.118483, 0.10524, 0.102959, 0.119557]"
OC1COc2c(F)cc(Cl)cc2C1N1CCCCCC1,"[-0.559582, 0.169182, -0.020196, -0.222908, 0.083401, 0.220734, -0.133525, -0.284384, 0.160922, -0.135624, -0.201526, -0.03191, 0.009008, -0.213817, -0.029367, -0.137101, -0.112132, -0.122288, -0.148043, -0.022309, 0.374195, 0.072057, 0.076455, 0.094397, 0.161051, 0.122137, 0.079918, 0.05242, 0.039129, 0.077355, 0.069036, 0.060977, 0.07016, 0.06137, 0.064427, 0.071455, 0.064057, 0.066745, 0.054125]"
CCC(=O)n1c(C(=O)Nc2ccccc2)nc2ccccc12,"[-0.305422, -0.230842, 0.581882, -0.454674, -0.181177, 0.189119, 0.485249, -0.492701, -0.390729, 0.245697, -0.193469, -0.077466, -0.126826, -0.081213, -0.203822, -0.425345, 0.153535, -0.148459, -0.11073, -0.088131, -0.178404, 0.108234, 0.105922, 0.113901, 0.115318, 0.109724, 0.136053, 0.306686, 0.13023, 0.107383, 0.1048, 0.10589, 0.123787, 0.12743, 0.110538, 0.111466, 0.116564]"
COc1cccc2c1N=C(Cl)N(C)S2(=O)=O,"[-0.13459, -0.180436, 0.202952, -0.207704, -0.068909, -0.116359, -0.18584, 0.164119, -0.480242, 0.416648, -0.090262, -0.244987, -0.200208, 1.164159, -0.555451, -0.552981, 0.10003, 0.100072, 0.113478, 0.123295, 0.121278, 0.125479, 0.127785, 0.136529, 0.122145]"
[S@+]1(O)Nc2[n+](c(C)ccc2)[C@H]2[C@@H]1[C@@H]1O[C@H]2c2c1cccc2,"[0.869855, -0.50997, -0.492566, 0.362491, -0.076716, 0.309217, -0.43851, -0.182426, 0.066398, -0.210703, 0.053827, -0.245221, 0.138922, -0.244357, 0.097831, -0.022157, -0.044523, -0.114928, -0.068648, -0.069391, -0.110578, 0.483126, 0.381164, 0.177019, 0.162293, 0.171213, 0.168141, 0.156543, 0.179996, 0.117703, 0.192597, 0.126788, 0.11806, 0.127681, 0.123267, 0.120252, 0.126308]"
CCOC(=O)C(C)N1CCC2(CCC1=O)NC(=O)c1ccccc1O2,"[-0.36696, 0.12045, -0.265605, 0.558251, -0.520736, 0.039378, -0.377198, -0.196625, -0.016991, -0.267153, 0.43338, -0.240212, -0.234075, 0.507619, -0.54109, -0.505742, 0.566213, -0.564244, -0.180624, -0.061042, -0.139103, -0.050812, -0.224173, 0.267892, -0.30519, 0.117348, 0.118989, 0.114902, 0.066656, 0.074587, 0.098861, 0.127731, 0.116577, 0.115271, 0.089846, 0.079037, 0.109481, 0.120657, 0.105025, 0.097446, 0.117338, 0.122937, 0.30469, 0.113184, 0.109562, 0.107634, 0.136634]"
CN(C)CC(C)(C)Cn1c(N)nc2cc(Cl)ccc12,"[-0.231238, -0.112569, -0.232928, -0.089173, 0.180718, -0.393732, -0.384039, -0.065861, -0.147425, 0.505244, -0.66257, -0.582691, 0.182901, -0.246039, 0.14666, -0.163644, -0.192014, -0.148458, 0.073953, 0.094502, 0.076592, 0.099561, 0.098003, 0.100196, 0.075142, 0.066867, 0.069278, 0.113003, 0.115349, 0.101628, 0.113056, 0.112355, 0.105821, 0.08122, 0.077757, 0.329061, 0.351555, 0.143181, 0.122072, 0.116706]"
CC(C)(C)c1nnc(S(=O)(=O)CCC(=O)O)o1,"[-0.381951, 0.190534, -0.385893, -0.3818, 0.349922, -0.280831, -0.24586, 0.152757, 1.055045, -0.536991, -0.53772, -0.271661, -0.274958, 0.68385, -0.528501, -0.545464, -0.168834, 0.119795, 0.123721, 0.11923, 0.121419, 0.126179, 0.120732, 0.127311, 0.120944, 0.120842, 0.155557, 0.139073, 0.154532, 0.141964, 0.417055]"
C=CCOCc1c(-c2ccccc2)nn(C)c1Cl,"[-0.342677, -0.070145, 0.059383, -0.290815, 0.059152, -0.146728, 0.10944, 0.056931, -0.129874, -0.098084, -0.102363, -0.097317, -0.131628, -0.3578, 0.168245, -0.243831, 0.085796, -0.058033, 0.135191, 0.137559, 0.091405, 0.07881, 0.060714, 0.057559, 0.062661, 0.105238, 0.105129, 0.100534, 0.104925, 0.109072, 0.142799, 0.118626, 0.120126]"
Clc1c([C@H]2Cc3occ(C)c3C(=NNC(=N)N)C2)cccc1,"[-0.106248, 0.103009, 0.013079, 0.034971, -0.240283, 0.211627, -0.16171, -0.084937, 0.068721, -0.345539, -0.190327, 0.208442, -0.236646, -0.299555, 0.631572, -0.852796, -0.722664, -0.234137, -0.13442, -0.100072, -0.08181, -0.157655, 0.068759, 0.097014, 0.115572, 0.122283, 0.111485, 0.11651, 0.115898, 0.263899, 0.330381, 0.322807, 0.353183, 0.10039, 0.102916, 0.113331, 0.109278, 0.110158, 0.123512]"
ClCc1nc2c(n1C)C(=O)c1c(nc(C)n1C)C2=O,"[-0.159483, -0.122933, 0.265382, -0.410602, 0.029096, -0.055738, 0.050495, -0.232167, 0.374633, -0.446468, -0.072598, 0.032471, -0.441727, 0.354406, -0.428183, 0.030459, -0.226669, 0.378752, -0.40934, 0.150817, 0.135674, 0.124743, 0.133374, 0.119337, 0.143655, 0.14423, 0.159311, 0.12577, 0.126153, 0.127151]"
COc1cccc(F)c1C(=O)C1CCN(C)CC1,"[-0.130961, -0.186688, 0.273561, -0.269824, -0.017358, -0.271922, 0.309472, -0.147119, -0.278509, 0.466912, -0.45325, -0.09585, -0.167156, -0.015022, -0.193243, -0.233218, -0.022654, -0.161667, 0.100902, 0.111636, 0.10173, 0.123957, 0.1115, 0.143592, 0.087798, 0.087427, 0.082576, 0.042755, 0.055171, 0.094693, 0.068703, 0.099815, 0.056279, 0.073262, 0.074939, 0.077758]"
CC1=C(S(=O)(=O)c2ccccc2)C(N)=NC1C,"[-0.384858, 0.195984, -0.322477, 1.078975, -0.579716, -0.58067, -0.105975, -0.084922, -0.082779, -0.069834, -0.085166, -0.081169, 0.450458, -0.659777, -0.568905, 0.153459, -0.360495, 0.140779, 0.127958, 0.143166, 0.113523, 0.112209, 0.110664, 0.111639, 0.121728, 0.341755, 0.333812, 0.081586, 0.122889, 0.117015, 0.109144]"
S=C1NN=C2N3C4C(=C2N1)CCCC4C1C3CCCC1,"[-0.614785, 0.396979, -0.196401, -0.310203, 0.247697, -0.245293, 0.046277, -0.054367, 0.046693, -0.305287, -0.136566, -0.116906, -0.146935, -0.041776, -0.04454, 0.106399, -0.183871, -0.121579, -0.125539, -0.155306, 0.316188, 0.072931, 0.325025, 0.09005, 0.088125, 0.074951, 0.068185, 0.076718, 0.072512, 0.067372, 0.067692, 0.047108, 0.081241, 0.079585, 0.06923, 0.071722, 0.067431, 0.068017, 0.075562, 0.075665]"
CNc1ccc(O[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2N(C)C)cc1,"[-0.175198, -0.378323, 0.196324, -0.195341, -0.223659, 0.240674, -0.275039, 0.119748, -0.045913, -0.149485, -0.155776, -0.033443, -0.200477, 0.029161, -0.161278, -0.224659, -0.22959, -0.196898, -0.194383, 0.094995, 0.076391, 0.102621, 0.268221, 0.114767, 0.118461, 0.051027, 0.063925, 0.075038, 0.073825, 0.071417, 0.071502, 0.06127, 0.088916, 0.080241, 0.060998, 0.099209, 0.076918, 0.096083, 0.099324, 0.09965, 0.073914, 0.124469, 0.110375]"
CC1CCc2sc3nc(N(C)CCO)n4ncnc4c3c2C1,"[-0.36417, 0.081487, -0.153806, -0.147953, -0.021689, -0.001473, 0.167722, -0.468069, 0.404822, -0.112476, -0.222623, -0.0759, 0.101972, -0.557149, 0.014176, -0.305803, 0.165791, -0.458984, 0.299496, -0.165594, 0.033066, -0.181943, 0.104891, 0.100801, 0.103329, 0.050544, 0.079632, 0.078443, 0.091328, 0.085718, 0.106282, 0.104065, 0.120667, 0.08981, 0.093348, 0.069132, 0.047697, 0.341995, 0.123695, 0.088327, 0.089396]"
CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@H]1O,"[-0.480192, 0.635202, -0.562485, -0.443079, 0.029302, 0.086562, 0.145734, -0.534565, 0.136992, -0.563711, 0.038112, -0.544388, -0.215783, 0.080544, 0.622482, -0.551536, -0.522303, -0.241917, 0.22906, -0.582209, 0.154467, 0.157562, 0.144024, 0.280085, 0.086775, 0.062995, 0.084233, 0.374087, 0.038781, 0.374511, 0.048218, 0.083606, 0.379959, 0.424378, 0.151021, 0.037524, 0.355952]"
c1ccc(-n2cnnc2CNc2ccnc3ccsc23)cc1,"[-0.081418, -0.068668, -0.173213, 0.166102, -0.087019, 0.082109, -0.266883, -0.313017, 0.225362, -0.051672, -0.361773, 0.237423, -0.268361, 0.11013, -0.408466, 0.220432, -0.18295, -0.149611, 0.046331, -0.15081, -0.166448, -0.062305, 0.109077, 0.109502, 0.125601, 0.134864, 0.105391, 0.109831, 0.278289, 0.127454, 0.084849, 0.14222, 0.155806, 0.115249, 0.106593]"
CN(Cc1cc(CC2CC(N)C2(C)C)no1)c1ccccc1,"[-0.233569, -0.162257, -0.109862, 0.225108, -0.339509, 0.23509, -0.200215, -0.010603, -0.233666, 0.164726, -0.710704, 0.138199, -0.382048, -0.383027, -0.296643, -0.079961, 0.170707, -0.189491, -0.083747, -0.130905, -0.084766, -0.188267, 0.088431, 0.108504, 0.110064, 0.107115, 0.101662, 0.162384, 0.102132, 0.100171, 0.057265, 0.090859, 0.088954, 0.039859, 0.2876, 0.277016, 0.10339, 0.104389, 0.109226, 0.106947, 0.103971, 0.097964, 0.115089, 0.103355, 0.101522, 0.101817, 0.115723]"
O=C(O)CSn1cnc2nc3ccccc3c-2n1,"[-0.54832, 0.714161, -0.542302, -0.333916, 0.063006, 0.059175, 0.192758, -0.371528, 0.326797, -0.480355, 0.207868, -0.172515, -0.063796, -0.128462, -0.087444, -0.06697, 0.101371, -0.216357, 0.430258, 0.163332, 0.187765, 0.115502, 0.125798, 0.105483, 0.106111, 0.112583]"
CCC(C)NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc12,"[-0.322352, -0.134679, 0.216439, -0.388763, -0.446003, 0.541118, -0.567279, -0.15017, -0.157057, 0.56653, -0.5436, -0.244948, -0.046341, 0.103602, -0.365562, -0.362149, 0.485734, -0.472711, 0.04198, -0.331049, 0.280557, -0.274976, 0.121336, 0.103145, 0.102307, 0.098857, 0.074242, 0.07338, 0.056959, 0.114874, 0.114891, 0.117674, 0.28616, 0.121669, 0.126285, 0.097029, 0.088961, 0.05427, 0.107556, 0.099628, 0.110618, 0.106711, 0.107186, 0.109558, 0.178383]"
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O,"[-0.397251, 0.079499, -0.236228, 0.140139, -0.300868, 0.320555, -0.582059, -0.192332, -0.136901, -0.104699, 0.239732, -0.209294, -0.209295, 0.222643, -0.551404, -0.031055, -0.361982, 0.564893, -0.495042, -0.323943, -0.129067, -0.191751, 0.680911, -0.548399, -0.55216, 0.135914, 0.140811, 0.098789, 0.104106, 0.10965, 0.10744, 0.379786, 0.080492, 0.099538, 0.088221, 0.072376, 0.085794, 0.092989, 0.106836, 0.090784, 0.101695, 0.061992, 0.370083, 0.123337, 0.12496, 0.111871, 0.093934, 0.104782, 0.419175]"
CCn1ccnc1C(C)S(=O)(=O)N1CCCC1,"[-0.352613, 0.031236, -0.023402, -0.127889, -0.048102, -0.423037, 0.226237, -0.153162, -0.33202, 1.110809, -0.602138, -0.566138, -0.308924, -0.012007, -0.13986, -0.138399, -0.008181, 0.113043, 0.116974, 0.121305, 0.079745, 0.074343, 0.125523, 0.116442, 0.130494, 0.124266, 0.131248, 0.123103, 0.062996, 0.089655, 0.077258, 0.076874, 0.078535, 0.076679, 0.065934, 0.083174]"
Cn1c(Br)ccc1C1CNCCC1=O,"[-0.219999, 0.013601, 0.085409, -0.106702, -0.251629, -0.247786, 0.101739, -0.178176, -0.011381, -0.449322, 0.042391, -0.284719, 0.500595, -0.486975, 0.11795, 0.112459, 0.12061, 0.143947, 0.135711, 0.108028, 0.066614, 0.079583, 0.252679, 0.053456, 0.05376, 0.121569, 0.126588]"
Cc1c2c(nc3ccccc13)CN(c1ccc(C(=O)N(C)C)cc1)C2=O,"[-0.38638, 0.194272, -0.214732, 0.252241, -0.415316, 0.213913, -0.167242, -0.072128, -0.097584, -0.119906, -0.043149, -0.106258, -0.159834, 0.201933, -0.186098, -0.094428, -0.043711, 0.455266, -0.583456, -0.05901, -0.219816, -0.230169, -0.100701, -0.197333, 0.49145, -0.505863, 0.13366, 0.132007, 0.132665, 0.12249, 0.111497, 0.111404, 0.108597, 0.113801, 0.115108, 0.12951, 0.118434, 0.099519, 0.120468, 0.10237, 0.097007, 0.11071, 0.106132, 0.113054, 0.115602]"
COC(=O)c1cc(=O)c2c(Br)ccc(C)c2[nH]1,"[-0.128, -0.225108, 0.546096, -0.506603, 0.107944, -0.294453, 0.437863, -0.499439, -0.157641, 0.110501, -0.111223, -0.161017, -0.109878, 0.062169, -0.37175, 0.177299, -0.289819, 0.109664, 0.118595, 0.109451, 0.153074, 0.123925, 0.118675, 0.132357, 0.124931, 0.124728, 0.297657]"
O=c1nc(N)ccn1[C@@H]1O[C@](C=C)(CO)[C@@H](O)[C@H]1O,"[-0.589019, 0.648509, -0.618543, 0.528781, -0.649946, -0.372285, 0.113996, -0.184295, 0.223056, -0.340977, 0.184962, -0.134224, -0.289934, 0.038577, -0.532264, 0.111639, -0.516602, 0.104403, -0.535302, 0.349187, 0.354735, 0.151915, 0.09631, 0.070025, 0.106156, 0.145092, 0.135567, 0.067867, 0.073161, 0.380944, 0.080685, 0.367687, 0.067187, 0.362952]"
COc1ccccc1N1CCN(C2CCc3[nH]ccc3C2=O)CC1,"[-0.132362, -0.190686, 0.167186, -0.237241, -0.111353, -0.120064, -0.195878, 0.076333, -0.181531, -0.051941, -0.054571, -0.224293, -0.001212, -0.170243, -0.189011, 0.193941, -0.269863, -0.04676, -0.210004, -0.184677, 0.41051, -0.482831, -0.04971, -0.03554, 0.09673, 0.094916, 0.106886, 0.114547, 0.10203, 0.098931, 0.10914, 0.08265, 0.05374, 0.079893, 0.059579, 0.075288, 0.086891, 0.083826, 0.099121, 0.095316, 0.32902, 0.113115, 0.135781, 0.079778, 0.054568, 0.077363, 0.062693]"
CC(C)(C)NC[C@H](O)COc1nc(-c2ccccc2)sc1C#N,"[-0.398954, 0.379108, -0.404277, -0.418438, -0.472833, -0.067962, 0.190922, -0.552214, 0.01887, -0.216601, 0.383942, -0.415369, 0.181298, 0.02803, -0.116205, -0.088377, -0.079333, -0.094649, -0.098351, 0.062809, -0.203809, 0.309798, -0.449408, 0.107692, 0.116012, 0.112546, 0.112539, 0.108657, 0.110829, 0.11148, 0.105987, 0.114158, 0.234153, 0.050589, 0.073386, 0.045946, 0.377894, 0.097562, 0.082135, 0.112128, 0.110606, 0.10983, 0.113011, 0.114862]"
Cc1cc(C)c(O)c(C2(O)C(=O)c3ccccc3C2=O)c1,"[-0.366895, 0.147178, -0.209547, 0.049629, -0.365564, 0.208713, -0.498992, -0.084546, 0.108764, -0.533134, 0.363124, -0.423985, -0.03858, -0.077665, -0.064245, -0.06996, -0.069671, -0.048829, 0.37799, -0.410795, -0.189009, 0.116899, 0.116293, 0.114245, 0.112833, 0.128496, 0.116788, 0.116522, 0.409917, 0.38013, 0.122757, 0.116407, 0.117483, 0.119965, 0.107283]"
S=C(Nc1cnc(C#N)cc1)NC(C(C)(C)C)C,"[-0.542394, 0.434337, -0.405119, 0.20265, 0.010684, -0.32061, 0.186798, 0.255454, -0.419033, -0.136144, -0.10599, -0.368873, 0.151424, 0.208998, -0.379875, -0.387938, -0.382566, -0.389908, 0.311134, 0.110657, 0.144734, 0.140461, 0.290975, 0.05915, 0.112841, 0.111169, 0.1072, 0.107615, 0.110764, 0.103897, 0.102481, 0.105362, 0.117993, 0.1114, 0.120693, 0.119578]"
CCC1Oc2ccc(N)cc2N=C1N1C(C)CCCC1C,"[-0.315459, -0.142071, 0.116287, -0.263241, 0.126578, -0.189291, -0.244567, 0.28195, -0.683759, -0.306964, 0.146727, -0.492023, 0.279678, -0.183352, 0.17562, -0.382703, -0.18499, -0.115197, -0.180806, 0.171774, -0.38637, 0.105417, 0.102643, 0.09785, 0.090636, 0.079276, 0.066371, 0.121764, 0.110862, 0.316965, 0.310314, 0.125998, 0.054497, 0.114589, 0.103535, 0.116352, 0.086969, 0.078755, 0.066042, 0.075589, 0.085022, 0.078425, 0.046702, 0.113203, 0.115256, 0.109142]"
CCNCC#CCCC(=O)C(O)(c1ccccc1)C1CC=CCC1,"[-0.360729, 0.067217, -0.459408, 0.059656, -0.153923, -0.117511, -0.05239, -0.251258, 0.422677, -0.455977, 0.161239, -0.551932, 0.011973, -0.130744, -0.093631, -0.107359, -0.097798, -0.136428, -0.012925, -0.137518, -0.131386, -0.135704, -0.10913, -0.159651, 0.10518, 0.102381, 0.101746, 0.048879, 0.061006, 0.252861, 0.081248, 0.094462, 0.109043, 0.087327, 0.115736, 0.115831, 0.376781, 0.109983, 0.110144, 0.109244, 0.11201, 0.108907, 0.070766, 0.079842, 0.087888, 0.093879, 0.089057, 0.080244, 0.077377, 0.076863, 0.073951]"
O=c1[nH]nc(O)n1-c1c(F)cc(Cl)c2c1OCCO2,"[-0.578308, 0.597355, -0.275209, -0.441472, 0.501243, -0.471545, -0.2312, -0.00795, 0.235535, -0.13063, -0.303156, 0.086572, -0.087207, 0.067013, 0.111541, -0.190462, 0.014369, 0.017135, -0.225567, 0.333662, 0.435758, 0.164193, 0.103376, 0.08438, 0.086232, 0.104339]"
CN(Cc1ccccc1)S(=O)(=O)CC(C)(C)N,"[-0.206325, -0.275393, -0.052421, 0.083834, -0.157239, -0.091867, -0.113564, -0.093854, -0.143192, 1.161425, -0.577284, -0.58712, -0.390357, 0.420627, -0.411173, -0.436224, -0.741758, 0.096454, 0.114848, 0.109211, 0.074806, 0.098098, 0.10838, 0.10303, 0.10276, 0.102823, 0.102395, 0.148019, 0.145864, 0.119235, 0.119663, 0.124348, 0.121044, 0.115995, 0.114908, 0.298149, 0.291854]"
CC1OCCC1C(=O)N(c1cccc2cccnc12)C1CCC1,"[-0.403129, 0.245832, -0.332179, 0.07652, -0.171042, -0.155735, 0.503088, -0.563751, -0.226355, 0.117714, -0.146554, -0.082759, -0.146423, 0.033189, -0.081809, -0.155375, 0.104596, -0.325828, 0.12389, 0.139212, -0.198278, -0.133038, -0.206802, 0.121338, 0.115671, 0.117692, 0.034503, 0.046498, 0.056139, 0.086957, 0.090939, 0.082497, 0.129083, 0.1112, 0.111843, 0.118567, 0.118032, 0.084329, 0.06452, 0.085334, 0.085521, 0.080257, 0.072625, 0.084131, 0.087344]"
Nc1nc2c(nc(N)n2CCCCCC(=O)O)c(=O)[nH]1,"[-0.695596, 0.608416, -0.580943, 0.265493, -0.103708, -0.512968, 0.469419, -0.686691, -0.136598, -0.00657, -0.155892, -0.127659, -0.104759, -0.283784, 0.708257, -0.586043, -0.562731, 0.522615, -0.579638, -0.467352, 0.352763, 0.353945, 0.321543, 0.345095, 0.091028, 0.077247, 0.087911, 0.076825, 0.080618, 0.075538, 0.080062, 0.073553, 0.117173, 0.122415, 0.426782, 0.334235]"
CCOC(=O)c1nc2ccccc2nc1SCC(=O)O,"[-0.367299, 0.126808, -0.278217, 0.553872, -0.501729, 0.059318, -0.295587, 0.162808, -0.149423, -0.079819, -0.072265, -0.163681, 0.178674, -0.324656, 0.15004, -0.032344, -0.300584, 0.7045, -0.548762, -0.550669, 0.119732, 0.118823, 0.116353, 0.069973, 0.074977, 0.124831, 0.110477, 0.11297, 0.127785, 0.151071, 0.175228, 0.426795]"
O=C(O)c1ccc(O)cc1-n1c(=O)c(=O)oc2ccccc12,"[-0.54489, 0.654, -0.541347, -0.175922, -0.029865, -0.25068, 0.372014, -0.477976, -0.281358, 0.212229, -0.176826, 0.393051, -0.462682, 0.497391, -0.450952, -0.217081, 0.178676, -0.178899, -0.096022, -0.093275, -0.167749, 0.090055, 0.425662, 0.126723, 0.138679, 0.407876, 0.165584, 0.139746, 0.112652, 0.113826, 0.117362]"
CCC(CC)(C(=O)O)n1nnc2cc(F)c(F)cc12,"[-0.320441, -0.13894, 0.075099, -0.150224, -0.319403, 0.611831, -0.519452, -0.532048, 0.023684, -0.087314, -0.255932, 0.114089, -0.236113, 0.176663, -0.131507, 0.203201, -0.127125, -0.281398, 0.093882, 0.11262, 0.113055, 0.118637, 0.09574, 0.093932, 0.097069, 0.08931, 0.116413, 0.103651, 0.105783, 0.428655, 0.169187, 0.157398]"
CCOC(=O)c1sc2nccc(OC)c2c1-n1cccc1,"[-0.364353, 0.12654, -0.28859, 0.590316, -0.520469, -0.221105, 0.062033, 0.176885, -0.387503, 0.146416, -0.309715, 0.295424, -0.161213, -0.135431, -0.166235, 0.162446, 0.002854, -0.058544, -0.20881, -0.198201, -0.076578, 0.117507, 0.116428, 0.115365, 0.067329, 0.069642, 0.092894, 0.137594, 0.115763, 0.105625, 0.105994, 0.115724, 0.12751, 0.128842, 0.117616]"
C=CS(=O)(=O)[C@H]1C[C@@H](C(=O)OC)N[C@H]1c1ccccc1,"[-0.170171, -0.236466, 1.097698, -0.584594, -0.615998, -0.184258, -0.18873, 0.048422, 0.560736, -0.538198, -0.241125, -0.119027, -0.437602, 0.102857, 0.0417, -0.126379, -0.088074, -0.103557, -0.090334, -0.146325, 0.150567, 0.154103, 0.147901, 0.118648, 0.107454, 0.099686, 0.091561, 0.108995, 0.105607, 0.10313, 0.261372, 0.06218, 0.097713, 0.104702, 0.101113, 0.100918, 0.103774]"
CC1CCCCN1c1ccc2nc(N)nn2c1C(=O)O,"[-0.393725, 0.174248, -0.183332, -0.114094, -0.152672, -0.024741, -0.229798, 0.09867, -0.138468, -0.186615, 0.286663, -0.587651, 0.543303, -0.688703, -0.471876, 0.158242, -0.055424, 0.655513, -0.517207, -0.532815, 0.110947, 0.110702, 0.106938, 0.043706, 0.084291, 0.077999, 0.06204, 0.06964, 0.076308, 0.068275, 0.071069, 0.061574, 0.119746, 0.149028, 0.359232, 0.360455, 0.428534]"
Cc1cc(O)n(CCN2CCOCC2)c(=O)c1C#N,"[-0.383936, 0.26658, -0.428443, 0.474138, -0.469397, -0.150041, -0.038133, -0.065703, -0.21733, -0.07849, 0.042429, -0.326586, 0.04919, -0.069709, 0.483952, -0.574742, -0.248308, 0.32731, -0.525459, 0.146313, 0.146579, 0.130301, 0.169511, 0.443167, 0.098754, 0.096734, 0.084317, 0.05985, 0.097971, 0.067449, 0.052036, 0.068508, 0.077011, 0.052141, 0.066527, 0.075506]"
CC(C)(C)OC(=O)N1CCc2nc(N)c(N)cc2C1,"[-0.437178, 0.45429, -0.421304, -0.435548, -0.359673, 0.671867, -0.597022, -0.244918, -0.009919, -0.211686, 0.195782, -0.47735, 0.332296, -0.676006, 0.141895, -0.656084, -0.217832, -0.033012, -0.024049, 0.127007, 0.121208, 0.12324, 0.12062, 0.119814, 0.120465, 0.122029, 0.127525, 0.124172, 0.063502, 0.087759, 0.095067, 0.099936, 0.314349, 0.325957, 0.322816, 0.310037, 0.124663, 0.086478, 0.068805]"
N#CC(C(=O)c1ccccc1Cl)c1cccs1,"[-0.43145, 0.312605, -0.134005, 0.448382, -0.401882, -0.097265, -0.098651, -0.096425, -0.065296, -0.148671, 0.13002, -0.103016, -0.019911, -0.159081, -0.108386, -0.176303, 0.092509, 0.152757, 0.125374, 0.11449, 0.116081, 0.130927, 0.131879, 0.127848, 0.157468]"
CC(=O)Nc1cccc(C(C(F)(F)F)C(F)(F)F)c1,"[-0.474059, 0.64856, -0.590777, -0.435641, 0.258728, -0.202909, -0.051249, -0.178362, 0.119381, -0.410901, 0.782037, -0.237345, -0.234443, -0.247033, 0.784655, -0.235265, -0.237887, -0.247856, -0.245254, 0.155167, 0.156003, 0.156759, 0.318936, 0.114953, 0.11111, 0.117909, 0.172821, 0.131962]"
Nc1c(I)cncc1OC1CC1,"[-0.610295, 0.214384, -0.116145, -0.078851, 0.05058, -0.336656, -0.047344, 0.108531, -0.229825, 0.16275, -0.263475, -0.27266, 0.3171, 0.328584, 0.092651, 0.100487, 0.071665, 0.131588, 0.119938, 0.131795, 0.125197]"
CCOC(=O)C1=C(CN2c3ccccc3CC2C)NC(=O)NC1CC,"[-0.366929, 0.124469, -0.277777, 0.567994, -0.55845, -0.306475, 0.265176, -0.102029, -0.209942, 0.137325, -0.21332, -0.091375, -0.143151, -0.141971, 0.020228, -0.206564, 0.182912, -0.391546, -0.427271, 0.690597, -0.627413, -0.480985, 0.174202, -0.147473, -0.317853, 0.11503, 0.114715, 0.112104, 0.061686, 0.066389, 0.097954, 0.113135, 0.115247, 0.102422, 0.09706, 0.108554, 0.097938, 0.095601, 0.032431, 0.124047, 0.12205, 0.107342, 0.319574, 0.323135, 0.056443, 0.080122, 0.080071, 0.105428, 0.097763, 0.101381]"
BrC(=C\c1ccccc1)/C=N/NC(=O)C1=NNC(=O)C1C,"[-0.11052, 0.064531, -0.169817, 0.109741, -0.14671, -0.090662, -0.10499, -0.091984, -0.144044, 0.000666, -0.121254, -0.257514, 0.474253, -0.487181, 0.038233, -0.191446, -0.2657, 0.540396, -0.508215, -0.100762, -0.330837, 0.132199, 0.112222, 0.102589, 0.106068, 0.107432, 0.112078, 0.111745, 0.280707, 0.324865, 0.1352, 0.127954, 0.122542, 0.118213]"
O=C1[C@@H](OC)[C@H](OCc2ccccc2)C[C@@H](O)C1,"[-0.476512, 0.468789, 0.005061, -0.243879, -0.132365, 0.146926, -0.292807, 0.024394, 0.074597, -0.157954, -0.094857, -0.112952, -0.095934, -0.144538, -0.27385, 0.295196, -0.584513, -0.343039, 0.08147, 0.087409, 0.10262, 0.087937, 0.058145, 0.06405, 0.064083, 0.105692, 0.101745, 0.101749, 0.103429, 0.108757, 0.107632, 0.106023, 0.027365, 0.37854, 0.133471, 0.11812]"
CNc1nc2[nH]c(O)c(Br)c(=O)c2s1,"[-0.174427, -0.301747, 0.328728, -0.531163, 0.361887, -0.354119, 0.435191, -0.481318, -0.26691, -0.0658, 0.415195, -0.537027, -0.266945, 0.030265, 0.101845, 0.103016, 0.124696, 0.327178, 0.348603, 0.402852]"
COc1ccccc1C=CCN1C[C@@H](C)O[C@H](C)C1,"[-0.13194, -0.194558, 0.211954, -0.246099, -0.077731, -0.147147, -0.123924, -0.002881, -0.138573, -0.11535, -0.02681, -0.199379, -0.111522, 0.242566, -0.39715, -0.352478, 0.238889, -0.399606, -0.113988, 0.09553, 0.108412, 0.094252, 0.114306, 0.103836, 0.103609, 0.10366, 0.099117, 0.096805, 0.052795, 0.082581, 0.062285, 0.073534, 0.026701, 0.112858, 0.116132, 0.117671, 0.020507, 0.114582, 0.112283, 0.117133, 0.087804, 0.069335]"
S(=O)(=O)(NC(=O)C[N+](C)(C)C)c1ccccc1,"[1.195821, -0.527172, -0.527292, -0.592572, 0.595801, -0.50728, -0.208164, 0.281255, -0.27546, -0.276643, -0.272816, -0.136854, -0.067981, -0.079157, -0.04835, -0.079758, -0.069746, 0.335755, 0.144137, 0.147132, 0.145561, 0.156829, 0.147551, 0.14697, 0.146792, 0.157233, 0.148498, 0.151493, 0.148117, 0.124403, 0.124281, 0.120762, 0.12169, 0.129167]"
O=C1NC(c2ccccc2)(C)CC(c2ccccc2)=C1C#N,"[-0.556999, 0.558219, -0.473131, 0.286283, 0.028938, -0.142739, -0.08417, -0.101206, -0.085214, -0.144884, -0.414828, -0.270729, 0.151287, 0.039804, -0.126333, -0.090535, -0.093934, -0.080616, -0.128982, -0.158248, 0.300665, -0.435648, 0.309872, 0.111748, 0.105433, 0.104829, 0.10446, 0.109048, 0.118432, 0.125622, 0.128006, 0.12575, 0.122146, 0.113381, 0.11053, 0.109636, 0.109496, 0.114613]"
Cn1nc(-c2ccncc2)nc1C1(N2CCOCC2)CCCCC1,"[-0.241487, 0.169369, -0.372399, 0.262702, 0.071176, -0.169113, 0.093492, -0.357511, 0.090465, -0.170821, -0.469286, 0.194004, 0.155652, -0.238886, -0.077539, 0.049766, -0.310365, 0.047158, -0.061319, -0.187116, -0.116942, -0.121876, -0.117434, -0.196632, 0.128856, 0.117876, 0.118293, 0.123411, 0.085494, 0.089428, 0.120322, 0.064054, 0.089481, 0.051444, 0.068064, 0.07507, 0.051659, 0.073885, 0.057684, 0.093718, 0.082872, 0.064124, 0.072881, 0.071248, 0.066669, 0.073946, 0.063738, 0.082472, 0.088254]"
s1c(N)nc(Nn2c(=O)c3c(nc2C)cccc3)c1,"[0.001299, 0.405635, -0.653251, -0.522838, 0.32616, -0.288688, -0.071748, 0.460467, -0.51847, -0.136245, 0.241576, -0.494147, 0.413048, -0.429076, -0.169707, -0.058675, -0.112137, -0.07347, -0.387438, 0.361246, 0.356525, 0.284968, 0.144963, 0.150704, 0.142222, 0.123044, 0.110103, 0.112486, 0.113625, 0.167819]"
CN(c1nnc(SCC(=O)O)n1C)C1CCOCC1,"[-0.218501, -0.215491, 0.332647, -0.34174, -0.31399, 0.156336, -0.044518, -0.30361, 0.708936, -0.592693, -0.542537, -0.038258, -0.220662, 0.137309, -0.237512, 0.075572, -0.325204, 0.071481, -0.232939, 0.111657, 0.118506, 0.100561, 0.175333, 0.156813, 0.437136, 0.128269, 0.132929, 0.119589, 0.055756, 0.094276, 0.089135, 0.047622, 0.07016, 0.069464, 0.04777, 0.092473, 0.097927]"
N#CC1CCCCC1OC(=O)c1cc(N2CCCC2=O)ccc1Cl,"[-0.471809, 0.305491, -0.059887, -0.14805, -0.127132, -0.116313, -0.198478, 0.197172, -0.324483, 0.602687, -0.511772, -0.100434, -0.19544, 0.194702, -0.166702, -0.022048, -0.125357, -0.264773, 0.528195, -0.538618, -0.15135, -0.137047, 0.12503, -0.111971, 0.114577, 0.092057, 0.093732, 0.071037, 0.076467, 0.0724, 0.078706, 0.094709, 0.097838, 0.060912, 0.125645, 0.079237, 0.074379, 0.087123, 0.087306, 0.120959, 0.121731, 0.137575, 0.131997]"
Oc1cccc(F)c1-n1nc(OC2CCNCC2)c2ccccc12,"[-0.463069, 0.283497, -0.276344, -0.033292, -0.269435, 0.252336, -0.135904, -0.080605, 0.064319, -0.40469, 0.320732, -0.267103, 0.220298, -0.214317, 0.036408, -0.454954, 0.019551, -0.230943, -0.118293, -0.090086, -0.132072, -0.089246, -0.164566, 0.123606, 0.403715, 0.131668, 0.112443, 0.143744, 0.045242, 0.090194, 0.100963, 0.046564, 0.046229, 0.237814, 0.051397, 0.070626, 0.097386, 0.087149, 0.110754, 0.103828, 0.105684, 0.118773]"
Cc1cc(N)nc2c1NC(=O)c1cccnc1N2C1CC1,"[-0.371534, 0.149251, -0.355774, 0.457975, -0.677954, -0.474813, 0.269371, -0.010646, -0.387011, 0.547599, -0.573562, -0.176096, -0.017963, -0.175237, 0.121226, -0.378578, 0.327889, -0.244067, 0.111527, -0.250673, -0.25328, 0.125407, 0.128878, 0.126694, 0.13451, 0.336657, 0.33414, 0.305637, 0.11903, 0.122114, 0.08692, 0.062515, 0.12067, 0.11907, 0.117019, 0.12309]"
Oc1ccnc(NCc2cccc(Cl)c2F)c1,"[-0.499604, 0.388871, -0.372383, 0.140692, -0.444467, 0.404233, -0.403739, -0.000845, -0.02676, -0.114336, -0.095746, -0.140472, 0.029981, -0.105214, 0.18065, -0.137613, -0.405987, 0.413125, 0.137144, 0.080615, 0.296872, 0.081055, 0.089871, 0.10759, 0.111651, 0.127781, 0.157035]"
CC(C)(C)Nc1nc(=O)c(Cc2ccccc2)n[nH]1,"[-0.419306, 0.399231, -0.425083, -0.410566, -0.458834, 0.529884, -0.60431, 0.502876, -0.553879, 0.107294, -0.221982, 0.112749, -0.157133, -0.094416, -0.111653, -0.09905, -0.155125, -0.180791, -0.235073, 0.131469, 0.112897, 0.130071, 0.112675, 0.128212, 0.127653, 0.124237, 0.129302, 0.123938, 0.322696, 0.115654, 0.112166, 0.110786, 0.098937, 0.099279, 0.102451, 0.105087, 0.287655]"
CC(=O)N1CCn2c(-c3ccccc3)cnc2C12CCNCC2,"[-0.474723, 0.572116, -0.562048, -0.238141, -0.048267, -0.046203, -0.071415, 0.04244, 0.051068, -0.13427, -0.093135, -0.1038, -0.092784, -0.142181, -0.107282, -0.388866, 0.204663, 0.191661, -0.217474, 0.030221, -0.442142, 0.0291, -0.231121, 0.149803, 0.143674, 0.141633, 0.084561, 0.102231, 0.086061, 0.100826, 0.108792, 0.107544, 0.102676, 0.106413, 0.106896, 0.123968, 0.088872, 0.100574, 0.028674, 0.05601, 0.246124, 0.060205, 0.034253, 0.086968, 0.105826]"
COCCCCNc1cccc(F)c1I,"[-0.134812, -0.267015, 0.064212, -0.156701, -0.14802, 0.031774, -0.380748, 0.250101, -0.240869, -0.040325, -0.278115, 0.294522, -0.15358, -0.20498, -0.047143, 0.076004, 0.098635, 0.075895, 0.046177, 0.044483, 0.081161, 0.082418, 0.081832, 0.082328, 0.068868, 0.058455, 0.252196, 0.111036, 0.113054, 0.139159]"
COc1ccc2[nH]c3c(C)c4c(c(C)c3c2c1)CN(C)CC4,"[-0.127578, -0.227253, 0.236327, -0.24117, -0.180913, 0.159559, -0.354284, 0.120779, -0.010072, -0.345824, 0.015309, -0.065522, 0.08397, -0.356969, -0.116872, -0.000993, -0.256022, -0.049744, -0.174498, -0.228708, -0.021236, -0.177078, 0.091172, 0.105687, 0.090875, 0.116284, 0.120551, 0.305971, 0.112331, 0.116223, 0.114192, 0.112902, 0.121465, 0.119601, 0.123606, 0.073161, 0.044109, 0.0992, 0.073294, 0.09715, 0.069594, 0.043427, 0.084631, 0.083366]"
s1c2n(nc1CC#N)c1c(cc(OC)cc1)c2CCNC(=O)C,"[0.019479, -0.001993, 0.103069, -0.247653, 0.15101, -0.205821, 0.332175, -0.448478, 0.062334, -0.000288, -0.259419, 0.25096, -0.218642, -0.129018, -0.241122, -0.136031, -0.068481, -0.168441, 0.028622, -0.441661, 0.630802, -0.614522, -0.474421, 0.162183, 0.17279, 0.12277, 0.094657, 0.09458, 0.107696, 0.121709, 0.124732, 0.093959, 0.093658, 0.072193, 0.071581, 0.301218, 0.153469, 0.139969, 0.150376]"
O=C(OC(C)(C)C)N1C(n2c(=O)[nH]c(=O)cc2)C(O)CC1CO,"[-0.56478, 0.680433, -0.350603, 0.45087, -0.439486, -0.438484, -0.423678, -0.307826, 0.148494, -0.188499, 0.643744, -0.585855, -0.485537, 0.59714, -0.561431, -0.372794, 0.120614, 0.205449, -0.560784, -0.235192, 0.104095, 0.044866, -0.53436, 0.129859, 0.12872, 0.123339, 0.123871, 0.128577, 0.128857, 0.124991, 0.124363, 0.123482, 0.0733, 0.356915, 0.162334, 0.116414, 0.051321, 0.376614, 0.112302, 0.104387, 0.063071, 0.061346, 0.073388, 0.366155]"
CN(C)C(=O)NC(Nc1nc[nH]n1)C(Cl)(Cl)Cl,"[-0.210782, -0.179277, -0.212852, 0.62989, -0.576771, -0.505016, 0.215111, -0.444392, 0.450632, -0.498877, 0.165236, -0.130546, -0.411275, 0.228708, -0.115834, -0.100406, -0.095644, 0.093382, 0.105448, 0.112996, 0.098105, 0.110009, 0.110405, 0.302814, 0.111531, 0.305991, 0.123752, 0.317662]"
C[C@H](CF)OC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C,"[-0.390467, 0.201754, 0.047335, -0.192052, -0.306997, 0.596511, -0.526761, -0.196283, -0.00579, 0.066996, -0.124403, -0.158678, 0.151014, -0.15404, -0.15503, -0.110317, -0.21458, 0.128257, -0.1911, -0.189466, 0.105727, -0.238016, -0.223012, 0.123283, 0.114023, 0.1192, 0.059029, 0.070159, 0.063131, 0.094424, 0.065765, 0.114083, 0.128547, 0.128411, 0.111447, 0.081476, 0.089061, 0.054507, 0.07565, 0.083652, 0.085181, 0.079653, 0.062241, 0.079859, 0.098557, 0.098059]"
COc1ncc(CN2C[C@@H]3CCC[C@H](C2)[C@@]3(O)c2cccnc2)cn1,"[-0.125886, -0.230102, 0.550747, -0.458143, 0.121216, -0.051424, -0.075621, -0.169296, -0.046235, -0.074733, -0.143477, -0.117354, -0.145482, -0.053859, -0.044139, 0.253483, -0.556747, -0.03547, -0.087785, -0.144387, 0.081176, -0.346957, 0.067968, 0.114694, -0.460658, 0.101083, 0.099509, 0.112035, 0.094728, 0.07813, 0.076154, 0.037631, 0.065193, 0.064336, 0.072635, 0.064021, 0.062244, 0.057085, 0.066356, 0.074604, 0.069763, 0.065129, 0.047484, 0.372599, 0.112729, 0.115742, 0.086348, 0.0865, 0.096435]"
CCC(C)c1ccccc1OCc1nc(N)nc(C)c1C(=O)NC,"[-0.318814, -0.104313, 0.046979, -0.355888, -0.017168, -0.130893, -0.123554, -0.090125, -0.214178, 0.20327, -0.256956, 0.003751, 0.259182, -0.494596, 0.605202, -0.666932, -0.520179, 0.362423, -0.409587, -0.281179, 0.552008, -0.598769, -0.369901, -0.172248, 0.100149, 0.096104, 0.091972, 0.059897, 0.066629, 0.037551, 0.105314, 0.108182, 0.102403, 0.101546, 0.099115, 0.102655, 0.124696, 0.084904, 0.087439, 0.350485, 0.351375, 0.13565, 0.143143, 0.13334, 0.311357, 0.088918, 0.092511, 0.117126]"
O=C(N1[C@H](C(=O)c2ncccc2)CCC1)CCCc1ccccc1,"[-0.539208, 0.516051, -0.201867, 0.016613, 0.391055, -0.428815, 0.133914, -0.358005, 0.09904, -0.156722, -0.028845, -0.154844, -0.151557, -0.133963, -0.01588, -0.263443, -0.097831, -0.173868, 0.110985, -0.158925, -0.095734, -0.116857, -0.09797, -0.159285, 0.07277, 0.085151, 0.120058, 0.112301, 0.131692, 0.093671, 0.091488, 0.083366, 0.086851, 0.070508, 0.060316, 0.111468, 0.115106, 0.077537, 0.077444, 0.081029, 0.083547, 0.104687, 0.101584, 0.100572, 0.100952, 0.103862]"
Cc1c(C)c(C)c(S(=O)(=O)N=C(N)N)c(C)c1C,"[-0.363116, 0.064491, 0.02995, -0.364127, 0.115162, -0.375914, -0.245626, 1.223241, -0.616003, -0.584922, -0.734513, 0.713258, -0.734659, -0.716971, 0.117665, -0.383474, 0.028639, -0.358986, 0.118078, 0.119222, 0.120902, 0.117101, 0.120429, 0.11723, 0.123318, 0.111733, 0.12815, 0.352232, 0.352866, 0.341228, 0.344367, 0.118522, 0.116916, 0.131844, 0.119547, 0.11593, 0.116289]"
CN(Cc1c(O)nc2ccccn2c1=O)c1ccccc1,"[-0.21701, -0.149362, -0.008801, -0.282646, 0.484594, -0.466196, -0.579194, 0.381981, -0.205955, -0.017262, -0.171437, 0.051561, -0.102299, 0.460921, -0.541807, 0.186791, -0.217271, -0.081262, -0.145915, -0.087231, -0.203198, 0.097882, 0.087718, 0.10813, 0.082729, 0.066399, 0.414169, 0.145495, 0.123176, 0.135219, 0.124422, 0.111, 0.100669, 0.098101, 0.100992, 0.114896]"
O=C(c1cccc2cccc(O)c12)N1CCCCC1,"[-0.591093, 0.477212, -0.03582, -0.126419, -0.08909, -0.146742, 0.088807, -0.191118, -0.063494, -0.273871, 0.28763, -0.457002, -0.070104, -0.167885, -0.01118, -0.14279, -0.118959, -0.145696, -0.018547, 0.116946, 0.108662, 0.110998, 0.109171, 0.107732, 0.1285, 0.398292, 0.082798, 0.062368, 0.07913, 0.074443, 0.065165, 0.066038, 0.074361, 0.083785, 0.070002, 0.05777]"
CC1(C)CN(c2cccc(N3CC(C)(C)C3=O)n2)C1=O,"[-0.375399, 0.118662, -0.373927, -0.094329, -0.192488, 0.365934, -0.270243, -0.005175, -0.267138, 0.364479, -0.190311, -0.097704, 0.118592, -0.374956, -0.374881, 0.46089, -0.491559, -0.472739, 0.461273, -0.491677, 0.115929, 0.117253, 0.119843, 0.116221, 0.116535, 0.12007, 0.097273, 0.096805, 0.133425, 0.117116, 0.129693, 0.097247, 0.098611, 0.115881, 0.11672, 0.120817, 0.116475, 0.116353, 0.120429]"
Cc1cccc(Nc2nccc(N(C)C)c2C#N)c1,"[-0.374734, 0.176133, -0.193419, -0.07805, -0.202652, 0.24462, -0.382037, 0.388123, -0.425615, 0.136262, -0.322341, 0.221956, -0.022081, -0.223969, -0.223352, -0.246859, 0.292394, -0.480566, -0.271964, 0.117033, 0.11748, 0.117736, 0.105226, 0.104655, 0.117555, 0.292001, 0.093615, 0.124731, 0.118327, 0.108012, 0.113021, 0.101435, 0.119744, 0.110229, 0.127348]"
CCCC(CC)n1nnnc1-c1cc(N)cc(N)c1,"[-0.324918, -0.069601, -0.184706, 0.102997, -0.130049, -0.323596, 0.047064, -0.142214, -0.106617, -0.326819, 0.223765, 0.060356, -0.309103, 0.336777, -0.66876, -0.373412, 0.337704, -0.660492, -0.31567, 0.103447, 0.10081, 0.098164, 0.066464, 0.068664, 0.088862, 0.083854, 0.059836, 0.082042, 0.079001, 0.107809, 0.104946, 0.100388, 0.129539, 0.326925, 0.33008, 0.133916, 0.322074, 0.32258, 0.117891]"
N#Cc1c(I)nc2c(c1C#N)CCC2,"[-0.389933, 0.268255, -0.039187, 0.17251, -0.026607, -0.338768, 0.270065, 0.020629, 0.03646, 0.278225, -0.381713, -0.165257, -0.105322, -0.204583, 0.105421, 0.10529, 0.081546, 0.082557, 0.115336, 0.115077]"
Clc1cc2c(cc1)OCCC21C(=O)NC(=O)NC1=O,"[-0.139193, 0.138812, -0.186752, -0.04553, 0.230081, -0.179729, -0.128247, -0.240895, 0.061088, -0.195851, -0.115315, 0.567884, -0.492007, -0.498171, 0.710991, -0.557745, -0.497414, 0.563697, -0.488994, 0.121704, 0.138469, 0.129564, 0.086734, 0.07284, 0.112944, 0.118747, 0.356492, 0.355796]"
Cc1cc(-n2nc(C3CCCCC3)cc2C(=O)O)no1,"[-0.415983, 0.333964, -0.377062, 0.262327, 0.124631, -0.34651, 0.191334, -0.017891, -0.151802, -0.119098, -0.125794, -0.119749, -0.148615, -0.275103, -0.034188, 0.651601, -0.539991, -0.536384, -0.314345, -0.078462, 0.155576, 0.151421, 0.151613, 0.186146, 0.074799, 0.075636, 0.073718, 0.067872, 0.068984, 0.067002, 0.065847, 0.065601, 0.065738, 0.075861, 0.076136, 0.172508, 0.442662]"
C=CCN(c1ccccc1)c1nccc(OCC(=O)O)n1,"[-0.309338, -0.058719, -0.017433, -0.206316, 0.184746, -0.174097, -0.088168, -0.1103, -0.087489, -0.156084, 0.498373, -0.470935, 0.171823, -0.364564, 0.463043, -0.214442, -0.11642, 0.665365, -0.50629, -0.560672, -0.535669, 0.135038, 0.131742, 0.092359, 0.087093, 0.082187, 0.124236, 0.10566, 0.104305, 0.105583, 0.116249, 0.08984, 0.155686, 0.119218, 0.121355, 0.423037]"
O=C(COc1ccccc1)Oc1nc2ccccc2o1,"[-0.440996, 0.637104, -0.097325, -0.224885, 0.261014, -0.212194, -0.0685, -0.142524, -0.061321, -0.249793, -0.320575, 0.582977, -0.504409, 0.142551, -0.153514, -0.10809, -0.0952, -0.188697, 0.180371, -0.252239, 0.128626, 0.126592, 0.133279, 0.10454, 0.105408, 0.104746, 0.121168, 0.131803, 0.107424, 0.110913, 0.141747]"
o1c(-[n+]2c(C=NO)cccc2)ccc1-[n+]1c(C=NO)cccc1,"[-0.208587, 0.253529, 0.01645, 0.215746, -0.071337, -0.045604, -0.315297, -0.131096, 0.054576, -0.104193, 0.070246, -0.186188, -0.183072, 0.253936, 0.01563, 0.217377, -0.0722, -0.04487, -0.313861, -0.133253, 0.047804, -0.105571, 0.070323, 0.12713, 0.410069, 0.154476, 0.146892, 0.162513, 0.152646, 0.192698, 0.191614, 0.126599, 0.408751, 0.154924, 0.154545, 0.164034, 0.152621]"
Cc1cc(C)n(C(=O)C(C#N)=NNc2cc(Cl)cc(Cl)c2)n1,"[-0.394302, 0.297308, -0.349952, 0.222395, -0.397565, -0.0153, 0.48177, -0.439017, -0.029392, 0.236108, -0.385132, -0.121091, -0.174744, 0.211721, -0.238526, 0.191524, -0.107286, -0.217423, 0.195187, -0.099089, -0.23533, -0.357704, 0.136879, 0.135391, 0.135283, 0.160183, 0.130446, 0.146522, 0.128873, 0.299522, 0.149034, 0.153181, 0.150524]"
O=S1(=O)NC(c2ccc(Cl)nc2)=Nc2ccccc21,"[-0.570129, 1.227572, -0.569574, -0.532627, 0.415081, -0.064668, -0.025183, -0.193635, 0.307198, -0.120059, -0.357362, 0.091929, -0.504107, 0.257623, -0.157123, -0.057924, -0.101008, -0.064708, -0.206876, 0.35498, 0.131084, 0.151372, 0.102303, 0.131349, 0.115483, 0.118835, 0.120173]"
S=C(N1N=C(c2sccc2)CC1c1sccc1)N,"[-0.590537, 0.411608, -0.018875, -0.280379, 0.207335, -0.060101, 0.0897, -0.173985, -0.118964, -0.137902, -0.242601, 0.102691, -0.032385, 0.065937, -0.194452, -0.11569, -0.154531, -0.612039, 0.156778, 0.131032, 0.13338, 0.120732, 0.126862, 0.091266, 0.151884, 0.126972, 0.129305, 0.333613, 0.353346]"
S=C1SN(Cc2occc2)C(=O)/C1=C/c1cc2c(cc1)OCO2,"[-0.25277, 0.083639, 0.105666, -0.205365, -0.077101, 0.176594, -0.151961, 0.027065, -0.199335, -0.248241, 0.479689, -0.512203, -0.097776, 0.0294, 0.078553, -0.246684, 0.165279, 0.152217, -0.192605, -0.160838, -0.255158, 0.227724, -0.251828, 0.130947, 0.109592, 0.116898, 0.144205, 0.150143, 0.124952, 0.14417, 0.141483, 0.117745, 0.075865, 0.070039]"
Cn1nnc2c(Br)cc(-c3cccnc3)cc12,"[-0.24849, 0.130292, -0.1129, -0.251446, 0.052578, 0.080193, -0.083351, -0.202152, 0.098356, 0.015305, -0.081435, -0.142488, 0.088133, -0.338506, 0.055484, -0.216742, 0.084053, 0.139138, 0.129604, 0.130016, 0.131577, 0.114846, 0.122575, 0.086705, 0.090777, 0.127876]"
Clc1c(Cl)cccc1C=NNC(=O)[C@H](O)C,"[-0.088926, 0.043657, 0.095727, -0.106334, -0.14195, -0.073517, -0.113737, 0.021239, 0.016083, -0.124484, -0.279825, 0.472999, -0.510327, 0.175873, -0.554128, -0.406402, 0.135055, 0.117836, 0.11544, 0.089375, 0.296252, 0.067183, 0.380284, 0.12607, 0.12723, 0.119329]"
OC1Cc2ccccc2C1n1cc(-c2nccs2)nn1,"[-0.569389, 0.237343, -0.231762, 0.081705, -0.149548, -0.093823, -0.101779, -0.134654, -0.010251, -0.008762, 0.11995, -0.113677, 0.066347, 0.141301, -0.356208, 0.037746, -0.229491, 0.085588, -0.247775, -0.129562, 0.381546, 0.041236, 0.104324, 0.114585, 0.113589, 0.102556, 0.105348, 0.107326, 0.097705, 0.157842, 0.114783, 0.165866]"
N#CCC(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl,"[-0.460235, 0.355265, -0.30935, 0.636402, -0.501807, -0.267827, -0.082602, 0.56462, -0.477557, -0.44431, 0.347807, -0.331822, 0.104475, -0.188244, 0.7726, -0.253067, -0.245504, -0.252768, -0.081029, 0.016094, -0.072801, 0.184432, 0.176535, 0.13162, 0.116466, 0.309495, 0.109284, 0.14383]"
CC1C2CCC3=CC(=O)C=CC3(C)C2CCC1(C)C(=O)O,"[-0.365688, 0.014757, -0.021539, -0.153324, -0.174264, 0.131215, -0.317497, 0.483121, -0.526514, -0.249093, -0.059008, 0.108285, -0.371524, -0.039588, -0.148684, -0.167379, 0.028329, -0.365442, 0.640225, -0.574852, -0.53724, 0.105633, 0.108454, 0.115598, 0.057438, 0.059312, 0.068654, 0.086088, 0.096218, 0.096432, 0.13096, 0.129919, 0.10447, 0.122167, 0.118754, 0.116125, 0.060408, 0.072792, 0.084846, 0.084771, 0.08483, 0.115096, 0.114786, 0.107424, 0.424531]"
COc1ccc(I)c2c(=O)cc(C(=O)O)[nH]c12,"[-0.128141, -0.195039, 0.170186, -0.200192, -0.112247, 0.040442, -0.098715, -0.122602, 0.430818, -0.504898, -0.28697, 0.110331, 0.623591, -0.52271, -0.528767, -0.282347, 0.129759, 0.102818, 0.113924, 0.102859, 0.134188, 0.12064, 0.156231, 0.435482, 0.311359]"
Cc1csc(N(CCC(=N)N)c2ccccc2)n1,"[-0.385725, 0.288281, -0.326098, -0.003896, 0.266328, -0.17207, -0.006835, -0.278302, 0.549274, -0.787489, -0.687968, 0.188012, -0.186025, -0.085416, -0.116415, -0.08336, -0.166666, -0.452056, 0.128838, 0.126141, 0.126426, 0.162858, 0.089016, 0.083184, 0.110985, 0.108656, 0.302439, 0.325756, 0.331362, 0.108803, 0.106268, 0.104704, 0.107176, 0.123811]"
O=C(O)C1CCCc2ccccc2CCCCNC1=O,"[-0.595405, 0.703013, -0.547533, -0.234917, -0.123838, -0.116442, -0.16431, 0.048176, -0.155178, -0.111919, -0.107248, -0.155565, 0.062184, -0.16752, -0.116803, -0.152131, 0.021331, -0.399835, 0.564269, -0.628523, 0.444641, 0.111948, 0.073959, 0.097706, 0.081645, 0.066765, 0.085665, 0.083533, 0.106915, 0.106288, 0.107055, 0.107073, 0.087557, 0.083977, 0.078713, 0.055379, 0.076821, 0.08304, 0.052061, 0.076004, 0.311449]"
s1c([C@@H]2S[C@H](CO)[C@H](O)[C@H]2O)cc(C(=O)N)c1,"[0.07271, 0.008695, -0.064979, -0.158024, -0.07835, 0.101823, -0.546681, 0.178799, -0.544258, 0.153123, -0.549441, -0.19323, -0.054896, 0.612839, -0.582041, -0.716616, -0.205542, 0.110545, 0.099464, 0.078072, 0.042278, 0.363701, 0.057338, 0.38061, 0.051666, 0.380471, 0.138003, 0.35823, 0.346024, 0.159665]"
NCC1(C2CS(=O)(=O)c3ccccc32)CCOC1,"[-0.669274, 0.004022, 0.062431, -0.036273, -0.340964, 1.114848, -0.602972, -0.600621, -0.149341, -0.063238, -0.095398, -0.064398, -0.130292, 0.062779, -0.228857, 0.07031, -0.301999, 0.004093, 0.276912, 0.276215, 0.061799, 0.076038, 0.088183, 0.142478, 0.156826, 0.120629, 0.11718, 0.112242, 0.106813, 0.092573, 0.09156, 0.046738, 0.062496, 0.081975, 0.054487]"
Cc1cc(C)c(-c2cc(=O)c(C(=O)O)cn2C)c(C)c1,"[-0.375635, 0.18204, -0.243924, 0.140839, -0.380416, -0.125261, 0.184251, -0.319904, 0.444263, -0.538604, -0.272491, 0.671332, -0.598729, -0.528629, 0.049097, 0.036328, -0.238022, 0.145031, -0.376895, -0.245769, 0.11829, 0.121435, 0.118408, 0.114646, 0.12467, 0.125548, 0.118468, 0.149965, 0.423153, 0.123746, 0.133604, 0.120625, 0.119582, 0.124698, 0.116205, 0.122962, 0.115091]"
CC(C)N1CC(c2ccc3c(c2)OCO3)C2C1C1CCN2CC1,"[-0.377873, 0.208062, -0.382721, -0.273648, -0.060906, -0.079112, 0.082466, -0.175022, -0.19802, 0.144916, 0.160301, -0.25437, -0.25775, 0.222613, -0.26126, 0.05499, 0.037578, -0.009532, -0.187566, -0.031311, -0.264193, -0.02921, -0.187936, 0.112716, 0.104946, 0.108726, 0.012539, 0.111369, 0.109083, 0.104905, 0.064635, 0.066876, 0.073591, 0.107702, 0.133136, 0.137422, 0.07256, 0.072383, 0.060652, 0.030577, 0.058856, 0.078172, 0.075364, 0.068397, 0.065777, 0.071409, 0.065585, 0.079079, 0.073048]"
[O-][N+](=O)C(/C(=C/C(=N\O)CNC(=O)c1cnccc1)CC)C,"[-0.379403, 0.587834, -0.396379, 0.027235, 0.092543, -0.223941, 0.206707, -0.224062, -0.375918, -0.037828, -0.401592, 0.520428, -0.544051, -0.090706, 0.086504, -0.33492, 0.098151, -0.135995, -0.059599, -0.114983, -0.328676, -0.367441, 0.096828, 0.115255, 0.381227, 0.093223, 0.110864, 0.299332, 0.101724, 0.092582, 0.126172, 0.109056, 0.085159, 0.085415, 0.107738, 0.102496, 0.114109, 0.127449, 0.138771, 0.108693]"
O=c1[nH]nc(-c2cccs2)c2sc(N3CCOCC3)nc12,"[-0.564711, 0.461477, -0.206397, -0.229565, 0.144933, -0.038667, -0.144107, -0.115211, -0.188292, 0.070588, -0.104839, -0.001008, 0.273876, -0.099473, -0.065658, 0.044473, -0.29993, 0.041134, -0.051492, -0.42703, 0.08751, 0.323894, 0.133318, 0.129159, 0.158235, 0.098129, 0.085681, 0.059506, 0.085353, 0.084142, 0.05937, 0.088261, 0.107346]"
Clc1c(C)cc2c(c1)SC(NN=C1NCCN1)=NS2(=O)=O,"[-0.101539, 0.114719, 0.113509, -0.374996, -0.124261, -0.147538, 0.083615, -0.187574, -0.053295, 0.377263, -0.221806, -0.485626, 0.490695, -0.424378, 0.013029, 0.019116, -0.43133, -0.586975, 1.186515, -0.576002, -0.559196, 0.133003, 0.126001, 0.125949, 0.135475, 0.142758, 0.304301, 0.311408, 0.072779, 0.071915, 0.072319, 0.077006, 0.303144]"
Cc1cc(S(=O)(=O)N2CCNCC2)c(C)n1C(C)C,"[-0.386077, 0.184608, -0.275261, -0.275745, 1.149717, -0.591449, -0.58647, -0.322711, -0.040292, -0.009345, -0.443506, -0.007187, -0.044034, 0.206235, -0.399368, -0.08814, 0.214101, -0.390839, -0.391754, 0.138522, 0.117472, 0.12036, 0.142338, 0.058317, 0.07806, 0.069114, 0.075692, 0.241594, 0.075295, 0.066662, 0.085081, 0.055836, 0.127269, 0.127689, 0.145695, 0.056791, 0.118292, 0.114334, 0.12384, 0.119949, 0.123547, 0.115768]"
S1(=O)(=O)NC(=O)CC12c1c(ccc(F)c1)-c1c2cc(F)cc1,"[1.180277, -0.544828, -0.542609, -0.575153, 0.611776, -0.536106, -0.309337, -0.037611, 0.034916, 0.007086, -0.090163, -0.22514, 0.307286, -0.161285, -0.250566, 0.005802, 0.034512, -0.249358, 0.306793, -0.16134, -0.224269, -0.091288, 0.372635, 0.153122, 0.156667, 0.118195, 0.145931, 0.149226, 0.151099, 0.146213, 0.117517]"
CCCc1nnc(Cl)n1-c1cccc2ncccc12,"[-0.329249, -0.060294, -0.213521, 0.286148, -0.297667, -0.309796, 0.268412, -0.039803, -0.15307, 0.129461, -0.155172, -0.058651, -0.149378, 0.210334, -0.368189, 0.120759, -0.133805, -0.075376, -0.049159, 0.105071, 0.101881, 0.104993, 0.060683, 0.076974, 0.102746, 0.119465, 0.137967, 0.113685, 0.125061, 0.087168, 0.128051, 0.114271]"
NCc1cc(-c2ccc(F)cc2F)cc2c1NCCC2,"[-0.692058, 0.040115, -0.046757, -0.19763, 0.048254, -0.07545, -0.077535, -0.257604, 0.32492, -0.163047, -0.367022, 0.282974, -0.149025, -0.198332, 0.008759, 0.129775, -0.39344, 0.033196, -0.159819, -0.147437, 0.286534, 0.274324, 0.054286, 0.078689, 0.107883, 0.114361, 0.139453, 0.172982, 0.105579, 0.273465, 0.071445, 0.050928, 0.079267, 0.083518, 0.078671, 0.085776]"
S=C(NNC1N(CC)C(=O)N(CC)C1NNC(=S)N)N,"[-0.57502, 0.464216, -0.267506, -0.321877, 0.145636, -0.266728, 0.053607, -0.361363, 0.570785, -0.577181, -0.257893, 0.057683, -0.360622, 0.153151, -0.313416, -0.270214, 0.469467, -0.578478, -0.637505, -0.623995, 0.268912, 0.235933, 0.048451, 0.069652, 0.06788, 0.119094, 0.10347, 0.116802, 0.062895, 0.067572, 0.105942, 0.105608, 0.114071, 0.065593, 0.256513, 0.30261, 0.352438, 0.346242, 0.354707, 0.332866]"
O=C1CCCC1n1ccc2c(cnc3ncnn23)c1=O,"[-0.462852, 0.471182, -0.266381, -0.106228, -0.17704, -0.010887, -0.090093, 0.08755, -0.278412, 0.22742, -0.207781, 0.160676, -0.389867, 0.419085, -0.478717, 0.192207, -0.321023, 0.057281, 0.477956, -0.531729, 0.126746, 0.128258, 0.078221, 0.082939, 0.09767, 0.091242, 0.118227, 0.120964, 0.149673, 0.105859, 0.127855]"
CCOC(CN)COc1ccc(Cl)c(CC)c1,"[-0.375724, 0.116024, -0.325264, 0.143076, 0.006709, -0.673224, -0.000691, -0.250551, 0.268874, -0.238218, -0.131477, 0.065575, -0.140507, 0.073386, -0.110949, -0.320103, -0.263382, 0.112593, 0.114625, 0.106229, 0.047575, 0.055381, 0.049269, 0.046065, 0.06507, 0.285805, 0.276047, 0.068356, 0.075909, 0.129434, 0.126667, 0.076087, 0.08431, 0.102663, 0.09676, 0.104607, 0.132994]"
O=C1N(C2CCCCC2)C(=O)[C@H](C(=O)NC2CCCCC2)C1=NN,"[-0.515291, 0.457328, -0.23422, 0.150633, -0.187563, -0.118482, -0.129211, -0.119074, -0.185479, 0.526963, -0.5022, -0.290417, 0.566876, -0.589461, -0.442785, 0.181634, -0.178266, -0.117733, -0.126047, -0.117737, -0.185696, -0.008302, -0.093846, -0.432101, 0.063132, 0.083396, 0.086187, 0.072247, 0.070529, 0.067603, 0.070928, 0.069833, 0.072073, 0.084781, 0.084642, 0.15946, 0.29497, 0.058838, 0.079392, 0.079559, 0.066119, 0.064866, 0.066524, 0.066132, 0.067398, 0.06816, 0.081162, 0.076279, 0.311844, 0.324424]"
O=c1c2c(OC)cc(OC)c(CO)c2n(C)c2c1cccc2,"[-0.504623, 0.394399, -0.275688, 0.314715, -0.184443, -0.120888, -0.401336, 0.270701, -0.191645, -0.130956, -0.214111, 0.110699, -0.538943, 0.166511, -0.067402, -0.218135, 0.171151, -0.129974, -0.076013, -0.134432, -0.062728, -0.205531, 0.108618, 0.087702, 0.099553, 0.142962, 0.102698, 0.111143, 0.102023, 0.060033, 0.056447, 0.373686, 0.1194, 0.110588, 0.10798, 0.110493, 0.108057, 0.107682, 0.119608]"
CN1CCCC[C@@H]1CC=C1c2ccccc2Cc2ccccc21,"[-0.227217, -0.207742, -0.027362, -0.148694, -0.113076, -0.176701, 0.128412, -0.191384, -0.125733, 0.004379, 0.021498, -0.127865, -0.110582, -0.09616, -0.158423, 0.074449, -0.207153, 0.071568, -0.154963, -0.105757, -0.107882, -0.140004, 0.012602, 0.093845, 0.098074, 0.073145, 0.06789, 0.052893, 0.070221, 0.066693, 0.064684, 0.06389, 0.081366, 0.080612, 0.029241, 0.080709, 0.088324, 0.09034, 0.089275, 0.103035, 0.099329, 0.10792, 0.10198, 0.101097, 0.105778, 0.099617, 0.101307, 0.102523]"
Cn1c(O)c(Sc2ccccc2C(=O)O)c(=O)c2ccccc12,"[-0.210927, -0.088467, 0.42545, -0.476899, -0.317655, -0.062936, 0.06383, -0.108275, -0.068458, -0.085519, -0.108633, -0.131085, 0.654015, -0.505297, -0.512615, 0.397074, -0.542995, -0.112358, -0.075043, -0.123531, -0.06141, -0.204634, 0.169352, 0.115419, 0.113688, 0.136245, 0.37452, 0.128301, 0.116141, 0.11443, 0.116262, 0.422217, 0.115044, 0.109426, 0.108461, 0.116864]"
Cc1nc(Cl)ccc1N(C)CCc1ccncc1,"[-0.399351, 0.270729, -0.417583, 0.295356, -0.146773, -0.20679, -0.105678, 0.060294, -0.159565, -0.221208, -0.023266, -0.201875, 0.157882, -0.210938, 0.098009, -0.365578, 0.09577, -0.206122, 0.131732, 0.13271, 0.120505, 0.14219, 0.128851, 0.102111, 0.107358, 0.084176, 0.074771, 0.055208, 0.097518, 0.092767, 0.122085, 0.084833, 0.086003, 0.123868]"
Cn1cc(N2CCCC(N3C4CCC3c3ccccc34)C2=O)cn1,"[-0.248901, 0.23145, -0.22358, 0.083462, -0.156779, -0.02066, -0.148211, -0.156299, -0.003737, -0.270164, 0.067131, -0.170953, -0.169, 0.059093, 0.015062, -0.147303, -0.110014, -0.115532, -0.146693, 0.010181, 0.468627, -0.511789, -0.103458, -0.337022, 0.12183, 0.130865, 0.113432, 0.14354, 0.084534, 0.069546, 0.0845, 0.086546, 0.079082, 0.08973, 0.05401, 0.074888, 0.080762, 0.084868, 0.086576, 0.081416, 0.085901, 0.111046, 0.09934, 0.099665, 0.10781, 0.135196]"
O=S(=O)(Nc1ncccc1F)c1cccs1,"[-0.559046, 1.186707, -0.539471, -0.547157, 0.291666, -0.390235, 0.086469, -0.148727, -0.158925, 0.158474, -0.125241, -0.229739, -0.072796, -0.113716, -0.153701, 0.161413, 0.338048, 0.092743, 0.122041, 0.150087, 0.14706, 0.139026, 0.165022]"
O=C1OCC2CCC(C(=O)O)C(C2)C(=O)Nc2ccccc21,"[-0.514263, 0.588977, -0.296919, 0.045502, 0.004466, -0.148896, -0.1367, -0.154408, 0.654018, -0.529754, -0.547771, -0.1075, -0.196278, 0.542466, -0.556277, -0.453979, 0.214288, -0.16544, -0.070138, -0.089064, -0.098285, -0.130415, 0.084717, 0.067221, 0.064716, 0.084949, 0.08177, 0.065261, 0.099092, 0.112556, 0.40755, 0.094513, 0.092249, 0.06885, 0.333474, 0.133581, 0.114043, 0.117081, 0.124747]"
O=C(O)C1C2CNC(c3ccc(Br)s3)C12,"[-0.537721, 0.687962, -0.550523, -0.243681, -0.054046, 0.005993, -0.460079, 0.125165, -0.025828, -0.162081, -0.164282, 0.002202, -0.062452, 0.055631, -0.113086, 0.418267, 0.142371, 0.110064, 0.060464, 0.063834, 0.254938, 0.061105, 0.136257, 0.143396, 0.106128]"
Oc1ccc(-c2nnc(SC3CC3(Cl)Cl)o2)cc1,"[-0.492565, 0.346525, -0.215768, -0.080149, -0.048715, 0.330305, -0.29918, -0.297363, 0.289504, -0.005658, -0.095447, -0.300012, 0.245678, -0.124334, -0.116348, -0.212392, -0.059013, -0.254415, 0.407165, 0.13707, 0.116138, 0.141528, 0.170544, 0.165209, 0.116472, 0.135223]"
CCOC(=O)C1(C(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1,"[-0.371879, 0.126673, -0.284499, 0.584312, -0.511704, -0.157843, 0.739737, -0.243168, -0.249938, -0.253804, -0.175725, -0.003028, -0.251752, 0.670323, -0.599491, -0.357104, 0.452401, -0.435259, -0.422473, -0.436393, -0.004281, -0.171897, 0.117702, 0.121395, 0.118116, 0.077056, 0.069139, 0.108727, 0.109426, 0.063223, 0.081829, 0.12642, 0.121607, 0.12343, 0.121757, 0.121253, 0.120581, 0.122879, 0.125648, 0.127054, 0.073091, 0.095434, 0.105655, 0.10537]"
O=C1NN(c2ccccc2)CC1C(O)(c1ccccc1)c1ccccc1,"[-0.539884, 0.545367, -0.360441, -0.076049, 0.156462, -0.1966, -0.086296, -0.132137, -0.084093, -0.157914, -0.068567, -0.194433, 0.262594, -0.533146, -0.002473, -0.133941, -0.094585, -0.105266, -0.095052, -0.115248, 0.009505, -0.123885, -0.094585, -0.10555, -0.091588, -0.117157, 0.307046, 0.114137, 0.104062, 0.100937, 0.101432, 0.093309, 0.09318, 0.087578, 0.118507, 0.374489, 0.096652, 0.101736, 0.102344, 0.106174, 0.107235, 0.106787, 0.10676, 0.104486, 0.105684, 0.102425]"
Brc1ccccc1-c1cn(C2CC2)cn1,"[-0.144534, 0.076779, -0.149226, -0.090063, -0.09894, -0.127558, 0.012704, 0.113089, -0.169736, 0.02379, 0.073905, -0.253148, -0.246361, 0.088747, -0.463801, 0.130239, 0.119127, 0.114665, 0.119133, 0.149664, 0.0877, 0.129113, 0.12821, 0.128194, 0.12663, 0.121678]"
O=C(Nc1c(C(=O)c2ccco2)oc2ccccc12)c1ccccn1,"[-0.495385, 0.500188, -0.351967, 0.160178, -0.013263, 0.31614, -0.462846, 0.089674, -0.171935, -0.203259, 0.068898, -0.129557, -0.173754, 0.223171, -0.210398, -0.065064, -0.128155, -0.099332, -0.073895, 0.102694, -0.132233, -0.037968, -0.133175, 0.097782, -0.321261, 0.280038, 0.149767, 0.147951, 0.120857, 0.141041, 0.104772, 0.109723, 0.127283, 0.125039, 0.119396, 0.124237, 0.094618]"
CN1C2CCC1C(C(=O)NCO)C(c1ccc(Cl)cc1)C2,"[-0.22635, -0.23098, 0.129878, -0.178813, -0.193636, 0.091589, -0.179872, 0.543257, -0.566159, -0.473247, 0.255646, -0.575302, 0.005886, 0.07385, -0.123348, -0.160592, 0.150122, -0.157278, -0.159883, -0.112619, -0.212675, 0.09975, 0.078936, 0.09946, 0.055676, 0.077118, 0.079996, 0.080034, 0.074556, 0.056616, 0.10198, 0.300631, 0.076807, 0.053731, 0.380228, 0.070861, 0.111971, 0.125717, 0.125732, 0.090625, 0.082117, 0.077984]"
CC(=O)N1c2ccccc2CCc2c(N(C)C)cc(N(C)C)cc21,"[-0.474078, 0.589236, -0.564698, -0.24354, 0.122585, -0.162923, -0.103977, -0.096038, -0.150493, 0.050561, -0.162984, -0.12951, -0.085548, 0.150464, -0.132738, -0.220658, -0.223654, -0.302167, 0.195656, -0.095162, -0.222331, -0.219647, -0.290348, 0.165842, 0.143406, 0.147198, 0.148522, 0.12153, 0.10671, 0.104286, 0.109344, 0.091495, 0.092041, 0.078418, 0.075813, 0.079302, 0.098564, 0.101462, 0.106594, 0.078447, 0.09767, 0.108686, 0.107884, 0.087234, 0.105633, 0.102184, 0.08612, 0.107122, 0.120482]"
O=C(O)Cc1cc(C(F)(F)F)oc1C(F)(F)F,"[-0.536412, 0.693797, -0.552703, -0.301802, 0.087637, -0.21443, 0.01148, 0.751893, -0.229713, -0.247931, -0.246242, -0.103839, -0.053058, 0.755098, -0.232829, -0.235804, -0.246264, 0.424783, 0.150373, 0.154427, 0.171538]"
S1(=O)(=O)c2c(cc(C)c(C(=O)N=C(N)N)c2)[C@@H](C)CC1,"[1.107245, -0.607248, -0.598953, -0.16106, 0.089286, -0.20684, 0.173388, -0.373141, -0.088081, 0.587259, -0.557962, -0.678162, 0.704768, -0.718763, -0.699778, -0.087345, 0.030108, -0.361588, -0.143145, -0.305581, 0.117174, 0.116187, 0.126628, 0.117228, 0.351761, 0.355418, 0.347319, 0.358385, 0.12038, 0.069713, 0.112699, 0.11337, 0.107319, 0.091566, 0.097691, 0.139375, 0.153383]"
Cc1nc2ccccn2c1C(=O)Nc1nnc(Cc2ccccc2)o1,"[-0.396188, 0.271981, -0.502807, 0.299797, -0.195685, -0.051246, -0.166384, 0.013056, 0.048669, -0.187445, 0.541922, -0.509502, -0.459029, 0.516655, -0.340509, -0.313397, 0.382648, -0.266987, 0.115415, -0.15944, -0.093924, -0.109435, -0.087629, -0.148611, -0.270373, 0.137447, 0.135565, 0.150099, 0.144658, 0.119102, 0.132758, 0.130119, 0.313491, 0.137755, 0.132391, 0.108978, 0.105273, 0.105302, 0.106258, 0.10925]"
O=c1n(CC=C)c(=O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"[-0.541358, 0.573704, -0.229681, -0.007644, -0.062818, -0.302878, 0.53962, -0.532975, -0.356651, 0.097714, -0.198562, 0.231447, -0.340997, 0.11588, 0.03785, -0.535739, 0.137278, -0.557185, 0.105389, -0.551329, 0.090915, 0.101645, 0.099802, 0.138826, 0.134412, 0.163064, 0.123716, 0.068446, 0.066734, 0.081118, 0.04474, 0.358811, 0.063124, 0.384263, 0.081916, 0.377401]"
O=C1C=CC2(C)C3C(=O)CC4(C)C(=O)CCC4C3CCC2C1,"[-0.507944, 0.502876, -0.261336, -0.039696, 0.137201, -0.383099, -0.18441, 0.492724, -0.462176, -0.315992, 0.052954, -0.370485, 0.469698, -0.474241, -0.270619, -0.15305, -0.051419, 0.006138, -0.159551, -0.158766, -0.003079, -0.291826, 0.127652, 0.106925, 0.11685, 0.124854, 0.107346, 0.085438, 0.133495, 0.120011, 0.119259, 0.118363, 0.122934, 0.120958, 0.123517, 0.086698, 0.078091, 0.06551, 0.063426, 0.080687, 0.076095, 0.083018, 0.07795, 0.055775, 0.11845, 0.112796]"
COCc1ncn(Cc2nc(-c3ccccc3Cl)oc2C)n1,"[-0.137892, -0.247768, -0.001675, 0.297786, -0.471397, 0.092893, 0.147397, -0.076795, 0.040915, -0.45758, 0.355689, -0.067426, -0.088932, -0.09963, -0.064116, -0.158509, 0.133507, -0.1105, -0.222263, 0.224839, -0.395559, -0.382628, 0.081346, 0.102975, 0.080154, 0.079446, 0.069856, 0.130765, 0.120162, 0.115578, 0.123505, 0.110755, 0.114677, 0.133436, 0.145949, 0.140142, 0.140897]"
CC(Oc1ccc2cc(-c3cccs3)c(=O)oc2c1)C(=O)O,"[-0.398577, 0.124349, -0.241367, 0.307529, -0.231684, -0.081023, -0.058723, -0.065282, -0.109534, 0.01205, -0.161697, -0.112903, -0.189469, 0.049221, 0.562741, -0.522507, -0.247727, 0.290397, -0.359384, 0.638836, -0.556658, -0.526224, 0.135606, 0.138486, 0.131852, 0.079975, 0.141362, 0.121632, 0.128169, 0.136307, 0.125226, 0.15208, 0.158126, 0.428818]"
O=C(Nc1ccccc1F)C1=NOC2(CCNCC2)C1,"[-0.513283, 0.51386, -0.392697, 0.124437, -0.159921, -0.110551, -0.085811, -0.224812, 0.205383, -0.145784, 0.068987, -0.178722, -0.161567, 0.295339, -0.239039, 0.024363, -0.44307, 0.024035, -0.240545, -0.273875, 0.299925, 0.132496, 0.111728, 0.11038, 0.141956, 0.102976, 0.099771, 0.070975, 0.036926, 0.253422, 0.037726, 0.069318, 0.101938, 0.100103, 0.121936, 0.121698]"
COc1ccc(F)cc1C1(C(=O)O)CC(C)(C)C1,"[-0.134509, -0.185469, 0.188766, -0.204516, -0.220391, 0.276567, -0.173196, -0.256839, -0.005117, 0.00385, 0.642629, -0.567611, -0.525595, -0.2416, 0.251119, -0.385337, -0.384672, -0.229685, 0.096601, 0.098649, 0.109605, 0.121472, 0.142243, 0.137594, 0.415837, 0.094558, 0.099714, 0.104838, 0.107897, 0.107215, 0.103983, 0.106477, 0.103111, 0.099554, 0.102257]"
CC=C(C)c1nc(CNC(=O)c2ccccc2)no1,"[-0.332266, -0.027828, 0.003875, -0.344415, 0.358226, -0.483884, 0.316545, -0.031649, -0.409894, 0.535611, -0.552072, -0.043015, -0.105518, -0.092432, -0.09238, -0.089833, -0.117996, -0.290385, -0.100417, 0.123847, 0.123595, 0.120953, 0.097593, 0.121011, 0.124379, 0.123338, 0.106092, 0.12357, 0.294301, 0.113324, 0.108255, 0.106214, 0.107405, 0.105851]"
Cc1cc(NC2CCC(C(=O)OC(C)(C)C)CC2)nn1C,"[-0.381319, 0.181983, -0.433222, 0.324408, -0.457859, 0.168709, -0.188163, -0.13832, -0.123449, 0.605947, -0.535473, -0.34762, 0.448704, -0.43452, -0.423457, -0.43578, -0.134116, -0.178379, -0.481793, 0.149393, -0.234816, 0.137569, 0.122102, 0.121702, 0.151174, 0.274785, 0.054244, 0.080341, 0.078669, 0.077864, 0.079996, 0.087882, 0.121501, 0.125949, 0.124306, 0.12076, 0.121034, 0.120648, 0.124474, 0.126007, 0.12137, 0.083028, 0.07933, 0.082642, 0.083316, 0.1319, 0.108226, 0.108323]"
OC(c1ccncc1)c1c(F)c(F)cc(F)c1F,"[-0.541536, 0.211835, 0.070446, -0.188814, 0.101087, -0.35641, 0.104513, -0.191418, -0.141069, 0.128276, -0.118522, 0.19478, -0.126387, -0.304965, 0.193738, -0.126291, 0.149981, -0.107876, 0.38414, 0.061617, 0.122617, 0.090595, 0.086046, 0.120232, 0.183384]"
CCOC(=O)c1cn(CN2CCOC(C)(C)C2)nc1C(F)(F)F,"[-0.366658, 0.1216, -0.288656, 0.583053, -0.520282, -0.175019, -0.044795, 0.164691, 0.028697, -0.209485, -0.072601, 0.043705, -0.319209, 0.359469, -0.420174, -0.434792, -0.130376, -0.272553, -0.045439, 0.768593, -0.244833, -0.24598, -0.243978, 0.114501, 0.118284, 0.113955, 0.066735, 0.066574, 0.145871, 0.091821, 0.086348, 0.080488, 0.070513, 0.046493, 0.071262, 0.122738, 0.10815, 0.123164, 0.112605, 0.12742, 0.122755, 0.085609, 0.089738]"
Fc1ccc(CNC(=O)C2=NC(=C3NC=CC=C3)NC(=O)C2=O)cc1,"[-0.171575, 0.293038, -0.23353, -0.12256, 0.052364, -0.006104, -0.408793, 0.504278, -0.566973, -0.026817, -0.311412, 0.181602, 0.165903, -0.210025, 0.080445, -0.170525, -0.01555, -0.150203, -0.412791, 0.464359, -0.53772, 0.254931, -0.439539, -0.104155, -0.232017, 0.138142, 0.111279, 0.088205, 0.079284, 0.288172, 0.310456, 0.123379, 0.1346, 0.129863, 0.142623, 0.321747, 0.1193, 0.136319]"
O=C1C=CC(C)(C)[C@@H]2[C@]13[C@H]1[C@]4([C@](O)(OC3)[C@H]2O)[C@H](O)C(=C)[C@@H](C4)CC1,"[-0.470723, 0.452285, -0.259379, -0.040329, 0.194273, -0.376122, -0.386976, -0.130724, -0.052809, -0.038279, -0.030478, 0.381155, -0.572046, -0.351566, 0.038581, 0.109342, -0.568638, 0.169066, -0.522033, 0.073308, -0.405495, -0.005291, -0.194766, -0.138447, -0.157854, 0.131019, 0.109206, 0.117217, 0.10731, 0.115721, 0.122785, 0.112724, 0.109549, 0.076726, 0.068282, 0.395837, 0.066768, 0.064185, 0.060608, 0.350644, 0.055474, 0.383097, 0.13519, 0.144837, 0.067502, 0.096569, 0.094548, 0.074723, 0.066172, 0.069973, 0.087279]"
[O-][N+](=O)N1CCN(c2c(=O)[nH]c(C)nc2C)CC1,"[-0.428735, 0.646487, -0.439416, -0.088335, -0.070045, -0.050558, -0.178623, -0.120223, 0.496174, -0.549342, -0.414035, 0.493322, -0.446536, -0.513265, 0.300138, -0.396448, -0.036718, -0.084322, 0.08995, 0.112924, 0.082283, 0.070801, 0.334052, 0.149174, 0.148745, 0.148705, 0.121341, 0.138621, 0.135754, 0.065213, 0.097358, 0.095553, 0.090007]"
O=C(Nc1ccccc1)C1=C2N(c3c(cccc3)N2C)CCC1=O,"[-0.552089, 0.549238, -0.424592, 0.257185, -0.212567, -0.082447, -0.145745, -0.083084, -0.211896, -0.435259, 0.298888, -0.106695, 0.096842, 0.086713, -0.170978, -0.10541, -0.10207, -0.172453, -0.035765, -0.20521, 0.012486, -0.270343, 0.45172, -0.526979, 0.287325, 0.118074, 0.101411, 0.100042, 0.100951, 0.123438, 0.126236, 0.108255, 0.111628, 0.121178, 0.126354, 0.115159, 0.129456, 0.09705, 0.08355, 0.116557, 0.123845]"
Cc1ccccc1S(=O)(=O)N1CC=CCS1=O,"[-0.385294, 0.187395, -0.158324, -0.05197, -0.100769, -0.069241, -0.176986, 1.140221, -0.571955, -0.554414, -0.436124, 0.00675, -0.139253, -0.096132, -0.247852, 0.668708, -0.560743, 0.135746, 0.11884, 0.131321, 0.119816, 0.109904, 0.117675, 0.118134, 0.080296, 0.091291, 0.119961, 0.110814, 0.146876, 0.14531]"
O=C1c2c(O)ccc(O)c2C(=O)C=C1[C@@H](O)CC=C(C)C,"[-0.458301, 0.410131, -0.191662, 0.329143, -0.474961, -0.150718, -0.185672, 0.318786, -0.452421, -0.163467, 0.438897, -0.450701, -0.183913, -0.046792, 0.225938, -0.559965, -0.168757, -0.201085, 0.174217, -0.370864, -0.379409, 0.385996, 0.142285, 0.137956, 0.396986, 0.133959, 0.03715, 0.362482, 0.095448, 0.083148, 0.092654, 0.115101, 0.1138, 0.111227, 0.109723, 0.113115, 0.110543]"
CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nc2ccccc2s1,"[-0.483106, 0.537913, -0.457845, 0.068736, -0.298411, 0.156655, 0.145315, -0.16128, -0.070951, -0.106504, -0.07183, -0.179296, -0.045513, -0.158135, 0.406195, -0.433116, 0.088669, -0.327963, 0.175176, -0.148833, -0.094432, -0.082236, -0.123068, -0.009418, 0.035189, 0.147453, 0.150747, 0.164098, 0.119974, 0.112693, 0.10666, 0.109077, 0.126398, 0.128614, 0.126539, 0.112168, 0.110705, 0.122962]"
Clc1ccc(C(=O)CC(O)(C(=O)OCC)C(=O)OCC)cc1,"[-0.131572, 0.165372, -0.157326, -0.086957, -0.046761, 0.486068, -0.441791, -0.329909, 0.117694, -0.52696, 0.526344, -0.513746, -0.276786, 0.12965, -0.370214, 0.530206, -0.508813, -0.255907, 0.119791, -0.364733, -0.076165, -0.154661, 0.131966, 0.122803, 0.12968, 0.142467, 0.391574, 0.069122, 0.07205, 0.118804, 0.119534, 0.118846, 0.071218, 0.071131, 0.118376, 0.118803, 0.116226, 0.122074, 0.132502]"
O=S1(=O)c2ccccc2C2c3ccccc3C=CC12,"[-0.589119, 1.06666, -0.578896, -0.144201, -0.06517, -0.094842, -0.063525, -0.128852, 0.076082, -0.060801, 0.045682, -0.148886, -0.091071, -0.102873, -0.136129, 0.056542, -0.151661, -0.095263, -0.156982, 0.122425, 0.114547, 0.111445, 0.11591, 0.097741, 0.103598, 0.106633, 0.107299, 0.111954, 0.123857, 0.119508, 0.128387]"
S(=O)(=O)(N(S(=O)(=O)C)c1c2nsnc2ccc1C)C,"[1.243399, -0.551152, -0.58638, -0.500086, 1.263839, -0.562603, -0.570103, -0.538913, 0.05675, 0.120983, -0.346028, 0.387823, -0.395818, 0.197617, -0.126051, -0.12602, 0.122638, -0.375081, -0.525128, 0.199415, 0.201029, 0.186584, 0.132139, 0.125012, 0.131565, 0.140168, 0.115315, 0.206398, 0.18617, 0.186518]"
Fc1c(CN2C(O)=N/C(=C/c3c(C)n(C)c(C)c3)C2=O)cccc1,"[-0.140673, 0.254072, -0.054688, -0.01306, -0.25138, 0.547263, -0.486387, -0.608697, 0.060448, -0.099856, -0.048954, 0.13349, -0.385186, -0.012986, -0.216117, 0.158936, -0.383741, -0.322247, 0.447917, -0.475466, -0.11478, -0.122019, -0.068443, -0.231447, 0.099359, 0.096077, 0.427963, 0.10886, 0.123137, 0.124007, 0.135452, 0.121419, 0.106317, 0.116136, 0.140693, 0.116483, 0.117347, 0.138818, 0.107818, 0.104593, 0.109292, 0.140229]"
COc1cc(OC)c(-c2oc(C)nc2CN)c(OC)c1,"[-0.131241, -0.211064, 0.325562, -0.415989, 0.27737, -0.203096, -0.129049, -0.258275, 0.13672, -0.234871, 0.462937, -0.445713, -0.539087, 0.068633, 0.038644, -0.700943, 0.284757, -0.195548, -0.129431, -0.422041, 0.105134, 0.113538, 0.104763, 0.145141, 0.102419, 0.113234, 0.10494, 0.154284, 0.152278, 0.151432, 0.069591, 0.082167, 0.288062, 0.279155, 0.105061, 0.112321, 0.105077, 0.133127]"
Cc1noc(C)c1C(C)NC(=O)N1CCOC(c2cccs2)C1,"[-0.381013, 0.232577, -0.308527, -0.089426, 0.252852, -0.40122, -0.213498, 0.237361, -0.397492, -0.499569, 0.623361, -0.593137, -0.247057, -0.058389, 0.053728, -0.308579, 0.164435, -0.03331, -0.17771, -0.113871, -0.201118, 0.064707, -0.090546, 0.137756, 0.136797, 0.141492, 0.152371, 0.137368, 0.137477, 0.066656, 0.114082, 0.121725, 0.123372, 0.279732, 0.086712, 0.071389, 0.082405, 0.058218, 0.058969, 0.130813, 0.121098, 0.151742, 0.100954, 0.074314]"
Cc1c(Br)cc(Cl)c2oc(O)nc12,"[-0.354448, 0.063307, 0.056867, -0.109972, -0.216163, 0.072129, -0.083353, 0.107945, -0.264795, 0.64129, -0.4696, -0.5191, 0.106983, 0.130172, 0.123607, 0.123196, 0.143666, 0.448267]"
O=C1O[C@@H]2O[C@]3(C)O[C@]24[C@H]([C@H]1C(C)C)CC[C@@H](C)[C@@H]4CC3,"[-0.536075, 0.607005, -0.323735, 0.284777, -0.369251, 0.500914, -0.450755, -0.376369, 0.1485, -0.038353, -0.186284, 0.12663, -0.373877, -0.366188, -0.149165, -0.160951, 0.057381, -0.360146, -0.083513, -0.145098, -0.264443, 0.050543, 0.137811, 0.138052, 0.138023, 0.087872, 0.095984, 0.053719, 0.117594, 0.109395, 0.099226, 0.10661, 0.109773, 0.108069, 0.082212, 0.075272, 0.064094, 0.079127, 0.040636, 0.107876, 0.106072, 0.102059, 0.081295, 0.077911, 0.08675, 0.102347, 0.100677]"
O(c1c(OC)cc2c(c1)C(CC(C)C)[N+](C)(C)CC2)C,"[-0.185157, 0.164099, 0.15423, -0.177921, -0.135742, -0.273549, 0.051192, -0.028489, -0.241963, 0.061266, -0.224881, 0.141983, -0.366667, -0.362549, 0.190248, -0.276117, -0.266053, -0.052179, -0.181589, -0.130555, 0.100708, 0.102976, 0.116127, 0.127538, 0.130337, 0.085647, 0.099467, 0.085071, 0.043975, 0.109317, 0.108701, 0.098602, 0.110309, 0.109689, 0.103045, 0.149091, 0.149041, 0.14393, 0.142217, 0.149131, 0.145434, 0.11384, 0.102383, 0.100868, 0.119356, 0.099089, 0.098716, 0.095788]"
O=C(O)CSc1c(-c2ccccc2)c2ccccc2[nH]c1=O,"[-0.555718, 0.689901, -0.559304, -0.325929, 0.009879, -0.164292, 0.057963, 0.054576, -0.139659, -0.082655, -0.099539, -0.083675, -0.135261, -0.03961, -0.104935, -0.119089, -0.058812, -0.208768, 0.220491, -0.363439, 0.529506, -0.556921, 0.388044, 0.159406, 0.149683, 0.113348, 0.107724, 0.104429, 0.108028, 0.114499, 0.106974, 0.113882, 0.110773, 0.130117, 0.328384]"
Cc1sc(=O)n(Cc2nc(Cl)ccc2Cl)c1C,"[-0.338658, -0.030113, -0.082066, 0.425143, -0.511914, -0.165988, -0.068408, 0.189669, -0.386421, 0.298984, -0.125262, -0.179496, -0.077491, 0.050561, -0.065115, 0.141102, -0.373114, 0.128987, 0.125065, 0.120497, 0.127101, 0.10845, 0.146725, 0.142956, 0.135265, 0.135352, 0.128188]"
CC(C)(C(N)=O)S(=O)(=O)c1ccc(Br)cc1,"[-0.377672, -0.02641, -0.377484, 0.610766, -0.688597, -0.562066, 1.032226, -0.573106, -0.573569, -0.105959, -0.055997, -0.133167, 0.136568, -0.117243, -0.132269, -0.056043, 0.121899, 0.136115, 0.13044, 0.130022, 0.123619, 0.135701, 0.332397, 0.359188, 0.131578, 0.134455, 0.13391, 0.130698]"
O=C(c1ccc(OC)cc1)c1cn(-c2cnn(O)c2)cc1,"[-0.504725, 0.412211, -0.057067, -0.079639, -0.219807, 0.276451, -0.212624, -0.135154, -0.24524, -0.073903, -0.109843, -0.062625, 0.043741, 0.0674, -0.10196, -0.339701, 0.357607, -0.407523, -0.209063, -0.084109, -0.207448, 0.105659, 0.130024, 0.09764, 0.111034, 0.098828, 0.124593, 0.116429, 0.130833, 0.142394, 0.409677, 0.168925, 0.124982, 0.132003]"
O=C1C=C(C)[C@](O)(CO)[C@]2(C)[C@@H]1C(C)(C)C[C@H](O)C2,"[-0.49519, 0.484577, -0.320991, 0.148363, -0.380075, 0.189147, -0.552244, 0.029203, -0.545435, 0.128802, -0.390718, -0.198195, 0.236784, -0.395426, -0.393078, -0.249321, 0.276883, -0.60782, -0.267205, 0.133352, 0.12455, 0.137995, 0.127292, 0.385425, 0.079144, 0.066699, 0.388783, 0.119904, 0.111354, 0.116936, 0.099709, 0.105042, 0.108287, 0.108529, 0.112384, 0.1075, 0.099763, 0.088481, 0.088997, 0.023529, 0.383464, 0.088517, 0.096299]"
CC1CCCC(CSc2nnc(CO)n2C2CC2)C1,"[-0.36745, 0.083311, -0.158647, -0.116531, -0.160446, 0.041736, -0.159842, -0.08717, 0.197415, -0.306405, -0.316408, 0.204405, 0.05143, -0.531989, -0.099945, 0.096594, -0.250625, -0.240465, -0.186854, 0.103132, 0.099785, 0.100975, 0.039121, 0.070592, 0.06514, 0.06461, 0.068507, 0.072602, 0.067492, 0.056144, 0.105965, 0.102555, 0.070335, 0.088214, 0.374639, 0.086374, 0.127169, 0.131863, 0.125993, 0.128268, 0.078543, 0.079868]"
Cc1ccc2c(c1)C(=O)NC1(CCN(C(=O)c3ccccc3)CC1)N2C,"[-0.370325, 0.119633, -0.116675, -0.213611, 0.181612, -0.155033, -0.141772, 0.552259, -0.577596, -0.476984, 0.361243, -0.265071, -0.02009, -0.188317, 0.463262, -0.539436, -0.026514, -0.120166, -0.08757, -0.099041, -0.086748, -0.115795, -0.005827, -0.267251, -0.186167, -0.216348, 0.113722, 0.114055, 0.118892, 0.108985, 0.111356, 0.115213, 0.291098, 0.112664, 0.09818, 0.080802, 0.081566, 0.115461, 0.107628, 0.106479, 0.109866, 0.109978, 0.087303, 0.076254, 0.094586, 0.117328, 0.099657, 0.116388, 0.110865]"
Cc1csc(CCC(=O)c2c(F)cccc2Cl)n1,"[-0.3868, 0.278077, -0.304946, 0.018786, 0.214115, -0.17198, -0.258955, 0.491876, -0.430087, -0.221302, 0.300046, -0.142339, -0.231454, -0.031738, -0.183594, 0.148061, -0.082687, -0.412232, 0.128593, 0.128455, 0.127154, 0.166158, 0.096395, 0.119737, 0.141399, 0.099395, 0.146846, 0.116616, 0.136407]"
C=C(C)C(C)(C)C(=O)NC[C@@H]1CCCN(Cc2cc(C)[nH]n2)C1,"[-0.423018, 0.182933, -0.380195, 0.073579, -0.363412, -0.370011, 0.517446, -0.598321, -0.41077, -0.006028, -0.012901, -0.151827, -0.139445, -0.031797, -0.182976, -0.081817, 0.177458, -0.374001, 0.242353, -0.393624, -0.1637, -0.33527, -0.056594, 0.133115, 0.135355, 0.122169, 0.109558, 0.118901, 0.120476, 0.104854, 0.11778, 0.114329, 0.113013, 0.117347, 0.299667, 0.059181, 0.056832, 0.060321, 0.072944, 0.071926, 0.079067, 0.069316, 0.06804, 0.039814, 0.060188, 0.085102, 0.148945, 0.127088, 0.124739, 0.137046, 0.307356, 0.042953, 0.064518]"
Cn1ccc2c1CCc1sc(Br)nc1-2,"[-0.221149, 0.038046, -0.128168, -0.237, -0.093552, 0.081335, -0.160677, -0.119357, -0.054998, 0.032131, 0.15035, -0.054767, -0.360921, 0.16048, 0.110632, 0.127739, 0.110223, 0.118916, 0.135664, 0.084953, 0.094788, 0.086868, 0.098465]"
O=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)C1CCCO1,"[-0.523216, 0.514835, -0.435543, 0.471635, -0.480201, 0.102664, 0.173116, -0.172741, 0.479389, -0.557185, -0.164112, -0.019099, -0.142402, -0.131801, -0.123696, -0.141326, -0.019451, -0.462535, 0.080079, -0.174406, -0.151341, 0.070519, -0.315884, 0.31065, 0.141022, 0.124717, 0.114536, 0.067446, 0.088188, 0.082021, 0.078806, 0.067543, 0.06879, 0.069096, 0.06837, 0.085461, 0.083723, 0.063736, 0.065644, 0.082793, 0.098365, 0.087778, 0.081718, 0.084684, 0.047141, 0.060474]"
Nc1nc2c(ncn2S(=O)(=O)c2cccc3cccnc23)c(=O)[nH]1,"[-0.68935, 0.616838, -0.563072, 0.305424, -0.099909, -0.352039, 0.152481, -0.275303, 1.166423, -0.515768, -0.54068, -0.169732, -0.042905, -0.08512, -0.094624, 0.032361, -0.079305, -0.138574, 0.129232, -0.349097, 0.198951, 0.534437, -0.546168, -0.481178, 0.354781, 0.348232, 0.129168, 0.119401, 0.123795, 0.117337, 0.125616, 0.123155, 0.096739, 0.348453]"
COc1cc(C)cc2c1N(S(C)(=O)=O)CC2CC(=O)O,"[-0.135979, -0.229075, 0.184684, -0.284489, 0.171645, -0.372315, -0.228601, 0.015084, 0.037219, -0.300777, 1.223802, -0.532566, -0.587457, -0.594967, -0.037283, 0.016, -0.335823, 0.692189, -0.541907, -0.551436, 0.105271, 0.094581, 0.101087, 0.131687, 0.116534, 0.118376, 0.117115, 0.115615, 0.184142, 0.190768, 0.193359, 0.082159, 0.097095, 0.068907, 0.1268, 0.133356, 0.415202]"
Cc1ccn2c(NC(=O)C(C(C)C)N3CCCC3=O)nnc2c1,"[-0.376748, 0.192169, -0.218276, 0.04172, -0.079094, 0.362417, -0.457668, 0.527821, -0.505813, -0.042964, 0.096439, -0.363691, -0.37096, -0.204062, -0.022456, -0.125525, -0.263983, 0.525536, -0.561471, -0.324155, -0.32146, 0.271963, -0.255372, 0.125814, 0.124685, 0.126308, 0.136832, 0.124347, 0.320512, 0.103719, 0.061133, 0.10558, 0.108969, 0.11111, 0.112599, 0.110278, 0.100493, 0.068914, 0.070426, 0.088373, 0.084503, 0.121081, 0.122723, 0.147233]"
Cc1cc(C)c(N(CC(=O)O)Cc2ccco2)c(Cl)c1,"[-0.37107, 0.182064, -0.235044, 0.119721, -0.369363, 0.024989, -0.161999, -0.182664, 0.682156, -0.57529, -0.55498, -0.096175, 0.196344, -0.23427, -0.201895, 0.016788, -0.168009, 0.103715, -0.126618, -0.239437, 0.119855, 0.11737, 0.120404, 0.113571, 0.116886, 0.12445, 0.125141, 0.103835, 0.116493, 0.426234, 0.099631, 0.079904, 0.146535, 0.139703, 0.112057, 0.128969]"
CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)C1CCCN21,"[-0.421697, 0.453855, -0.439163, -0.43796, -0.359431, 0.664118, -0.6052, -0.237859, 0.00067, -0.256065, 0.3482, -0.252691, 0.002481, -0.502048, 0.530455, -0.587718, 0.018669, -0.144823, -0.132176, -0.020524, -0.294014, 0.120591, 0.120611, 0.120473, 0.125601, 0.12899, 0.123149, 0.120172, 0.127922, 0.123074, 0.079015, 0.063819, 0.110709, 0.095095, 0.110042, 0.108709, 0.063105, 0.093207, 0.330174, 0.071686, 0.083749, 0.084054, 0.074823, 0.081265, 0.058091, 0.054794]"
S1C(NC)=NC[C@@]12c1c(cccc1)N(C(=O)OC(C)(C)C)[C@@H]2OC,"[-0.161433, 0.333081, -0.351508, -0.171112, -0.481895, 0.003348, 0.048672, -0.046892, 0.177169, -0.197267, -0.081059, -0.125522, -0.116197, -0.29522, 0.696787, -0.573646, -0.335916, 0.450373, -0.439165, -0.423965, -0.439338, 0.238152, -0.253179, -0.134326, 0.290775, 0.113148, 0.101312, 0.087379, 0.088806, 0.08401, 0.118043, 0.105923, 0.105129, 0.113806, 0.12827, 0.127105, 0.124106, 0.123814, 0.12405, 0.124126, 0.126576, 0.127369, 0.123843, 0.05877, 0.088845, 0.100393, 0.094461]"
CC(O)c1cccc2c1nc(-c1ccccc1)n2C,"[-0.410972, 0.282404, -0.574115, -0.019835, -0.171397, -0.10026, -0.19139, 0.077515, 0.099672, -0.483068, 0.257474, 0.012274, -0.124146, -0.093221, -0.093502, -0.092245, -0.112887, -0.033673, -0.212775, 0.116095, 0.113787, 0.121309, 0.056437, 0.366958, 0.098526, 0.103151, 0.113126, 0.111058, 0.107788, 0.106876, 0.108595, 0.1158, 0.116546, 0.118636, 0.109461]"
S1(=O)(=O)NC(NC(C(C)C)C)=Nc2ncccc21,"[1.233003, -0.5793, -0.581247, -0.56916, 0.579302, -0.430961, 0.185599, 0.067147, -0.361323, -0.363735, -0.390317, -0.575448, 0.408646, -0.388182, 0.13417, -0.18096, -0.003918, -0.273029, 0.355344, 0.29354, 0.056794, 0.05065, 0.104877, 0.107792, 0.107856, 0.099339, 0.112343, 0.110345, 0.111707, 0.119449, 0.116446, 0.092896, 0.1279, 0.122435]"
N=C(N)[C@]1([C@@H]2C=CC=C[C@H]2F)CC2=CCC=C[C@@H]2C1,"[-0.774278, 0.474137, -0.6649, 0.03797, -0.098898, -0.081618, -0.109994, -0.059884, -0.194071, 0.231617, -0.224795, -0.209995, 0.065421, -0.190587, -0.096753, -0.12294, -0.159924, 0.018764, -0.206707, 0.299559, 0.333181, 0.31684, 0.090301, 0.095724, 0.103643, 0.105863, 0.109407, 0.033047, 0.099709, 0.093322, 0.101304, 0.080744, 0.081898, 0.092611, 0.101951, 0.060707, 0.089463, 0.078162]"
O=C(O)C1CCN1C(=O)C1(c2ccc(F)cc2)CC1,"[-0.563443, 0.641374, -0.527939, 0.006394, -0.18466, -0.020651, -0.204706, 0.479718, -0.543502, -0.009563, 0.047742, -0.103008, -0.226784, 0.296932, -0.169155, -0.231772, -0.111645, -0.24249, -0.226948, 0.427809, 0.09523, 0.11076, 0.109082, 0.0811, 0.075607, 0.121559, 0.142006, 0.141538, 0.107983, 0.118402, 0.11962, 0.122228, 0.121182]"
CC1NCCc2nc3ccc(Br)cn3c21,"[-0.390276, 0.177069, -0.446516, 0.015964, -0.199435, 0.172002, -0.512108, 0.276112, -0.163217, -0.134209, 0.053208, -0.115019, -0.058777, 0.022399, -0.036761, 0.114878, 0.108497, 0.119265, 0.028588, 0.253636, 0.072948, 0.039149, 0.106045, 0.0972, 0.145862, 0.129365, 0.12413]"
N=C(N)Nc1nc2ccc(Br)cc2c(=O)[nH]1,"[-0.800317, 0.657394, -0.735957, -0.484999, 0.559369, -0.512983, 0.250615, -0.151741, -0.101915, 0.097476, -0.132743, -0.119551, -0.140729, 0.558055, -0.550641, -0.455234, 0.323267, 0.328738, 0.345386, 0.333749, 0.132115, 0.128422, 0.131433, 0.340791]"
O=C1N(Cc2ncc(OCC)cc2)C(=O)CC1(C(C)C)C,"[-0.481455, 0.475865, -0.229305, -0.06609, 0.187126, -0.347421, -0.01662, 0.209122, -0.242845, 0.118615, -0.366354, -0.192645, -0.146503, 0.555544, -0.516284, -0.340671, 0.05626, 0.084878, -0.367956, -0.358737, -0.373689, 0.108219, 0.096792, 0.105045, 0.05889, 0.058641, 0.1175, 0.117644, 0.115801, 0.124988, 0.128704, 0.13423, 0.142971, 0.050904, 0.106069, 0.106279, 0.105889, 0.110795, 0.103399, 0.109151, 0.11999, 0.117017, 0.120248]"
CN1CC2c3cc(Br)sc3N(C)C2C1,"[-0.233369, -0.180509, -0.056272, -0.046703, -0.045967, -0.193606, -0.024333, -0.083706, 0.027534, 0.042891, -0.130356, -0.229412, 0.087432, -0.09026, 0.096973, 0.076534, 0.097815, 0.064911, 0.08211, 0.069894, 0.146982, 0.112229, 0.111528, 0.087256, 0.058504, 0.069543, 0.082357]"
Cc1ccc(OC(=O)[C@@]23CC[C@@H](C2)C(C)(C)C3=O)cc1,"[-0.372489, 0.144913, -0.143942, -0.198939, 0.25, -0.289915, 0.598607, -0.518458, -0.10041, -0.155574, -0.1621, -0.027991, -0.208375, 0.099441, -0.373991, -0.370213, 0.420452, -0.436642, -0.189824, -0.13671, 0.117092, 0.11563, 0.116207, 0.110272, 0.132963, 0.089601, 0.098437, 0.080745, 0.083129, 0.077141, 0.099632, 0.109426, 0.118767, 0.117844, 0.112556, 0.114527, 0.118336, 0.118373, 0.131002, 0.11048]"
COC(=O)c1ncncc1I,"[-0.12472, -0.235102, 0.545141, -0.508192, 0.125334, -0.357344, 0.268597, -0.34989, 0.135985, -0.057497, -0.012094, 0.113097, 0.118189, 0.121747, 0.100559, 0.11619]"
CC(C)(C)OC(=O)N1CCC2(NC(=O)OCc3ccccc3)CC2C1,"[-0.435807, 0.450194, -0.420663, -0.432288, -0.356831, 0.67041, -0.599002, -0.249427, -0.000968, -0.227767, 0.272821, -0.508538, 0.723818, -0.603581, -0.340444, 0.036664, 0.066889, -0.142792, -0.096185, -0.099227, -0.097819, -0.14292, -0.327515, -0.092968, -0.008698, 0.123353, 0.121832, 0.128368, 0.120251, 0.120319, 0.119833, 0.124039, 0.119255, 0.126656, 0.062196, 0.092972, 0.094063, 0.101905, 0.31719, 0.077365, 0.078162, 0.11003, 0.104621, 0.103714, 0.105017, 0.110365, 0.12668, 0.132442, 0.100392, 0.079243, 0.062382]"
O=S1(=O)N=C(Cl)Nc2cc(Cl)sc21,"[-0.548329, 1.21702, -0.547597, -0.549177, 0.497988, -0.091304, -0.387762, 0.271515, -0.26784, 0.076079, -0.025777, 0.154436, -0.322753, 0.351523, 0.171978]"
O=S(=O)(Cc1cc(Cl)cc2c1OCOC2)c1nccs1,"[-0.57618, 1.090817, -0.57526, -0.32071, 0.036348, -0.187332, 0.141498, -0.143985, -0.181885, -0.036498, 0.172705, -0.260625, 0.217317, -0.292644, 0.040824, -0.030848, -0.297441, 0.043916, -0.213039, 0.179925, 0.15665, 0.156171, 0.138878, 0.13664, 0.083103, 0.053964, 0.096864, 0.067598, 0.123058, 0.18017]"
COc1c(F)cc2c(=O)c(C(=O)NC(C)C)cn(CCF)c2c1F,"[-0.137182, -0.155467, 0.051075, 0.192166, -0.13141, -0.215382, -0.083768, 0.402634, -0.508798, -0.267467, 0.542395, -0.605488, -0.432319, 0.263199, -0.394081, -0.393751, 0.060837, 0.012967, -0.094679, 0.084996, -0.184143, 0.03901, 0.113931, -0.112845, 0.104977, 0.111515, 0.107949, 0.150578, 0.290631, 0.054573, 0.114519, 0.111358, 0.112088, 0.111614, 0.113385, 0.11164, 0.113039, 0.09811, 0.10526, 0.069266, 0.073066]"
CCOc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1,"[-0.364961, 0.119602, -0.254819, 0.261237, -0.205284, -0.147859, 0.186882, -0.350569, 0.402281, -0.544999, -0.294503, -0.091129, -0.065453, 0.448647, -0.431056, -0.346776, 0.16769, -0.191254, -0.09807, -0.117455, -0.113674, -0.041072, -0.138215, -0.233532, 0.11281, 0.116641, 0.116369, 0.058666, 0.056939, 0.132178, 0.125573, 0.296805, 0.381626, 0.348029, 0.128633, 0.105871, 0.107066, 0.110557, 0.127936, 0.118641]"
O=C(O)C(O)C(O)C(O)C(O)C(c1ccccc1)c1ccccc1,"[-0.520973, 0.627558, -0.532729, 0.043321, -0.560159, 0.143329, -0.545416, 0.111917, -0.552668, 0.161736, -0.526525, -0.13041, 0.081668, -0.154644, -0.090024, -0.110529, -0.090514, -0.152079, 0.076742, -0.153998, -0.095274, -0.10975, -0.089214, -0.139853, 0.421642, 0.089931, 0.391998, 0.054746, 0.391951, 0.059628, 0.36968, 0.032157, 0.359749, 0.079494, 0.102399, 0.106881, 0.10478, 0.104883, 0.110214, 0.107969, 0.103751, 0.10379, 0.105361, 0.107485]"
FC(F)(F)c1cc([N+]([O-])=O)c(N2CC(=O)N3C(OCC3)C2)cc1,"[-0.245417, 0.762705, -0.251234, -0.249935, -0.118698, -0.110108, -0.002137, 0.589067, -0.362515, -0.353935, 0.15584, -0.189105, -0.165467, 0.51173, -0.551573, -0.221064, 0.273646, -0.324391, 0.055082, -0.044699, -0.128419, -0.149221, -0.057385, 0.142227, 0.105946, 0.117054, 0.037208, 0.066743, 0.067501, 0.098782, 0.080264, 0.110717, 0.082324, 0.138513, 0.129956]"
Cc1ccc(S(=O)(=O)C(c2ccccc2)c2c(C)noc2C)cc1,"[-0.383355, 0.189317, -0.157273, -0.068437, -0.124657, 1.038148, -0.582362, -0.55236, -0.156979, 0.067851, -0.129793, -0.083003, -0.095575, -0.083879, -0.138317, -0.17026, 0.232359, -0.382925, -0.300881, -0.083936, 0.264704, -0.404527, -0.065867, -0.152146, 0.12522, 0.126179, 0.121715, 0.1171, 0.115282, 0.115377, 0.101418, 0.106142, 0.102372, 0.105219, 0.107006, 0.139654, 0.135552, 0.144152, 0.148952, 0.140587, 0.139711, 0.112383, 0.12013]"
COc1ccc(CCC(=O)C2(O)CCCCC2)cc1,"[-0.129962, -0.220691, 0.254169, -0.245796, -0.127985, 0.073437, -0.150118, -0.247019, 0.413674, -0.4571, 0.238078, -0.58397, -0.211962, -0.10633, -0.121542, -0.119185, -0.19598, -0.130545, -0.21832, 0.095759, 0.106284, 0.094259, 0.117236, 0.109211, 0.086686, 0.087184, 0.094686, 0.120558, 0.372771, 0.083592, 0.09496, 0.069527, 0.068244, 0.063492, 0.06437, 0.073352, 0.060103, 0.083443, 0.106811, 0.106468, 0.12815]"
Nn1c(O)nnc(Cc2ccc(Cl)cc2)c1=O,"[-0.497104, -0.011799, 0.504552, -0.469919, -0.415253, -0.146802, 0.069221, -0.217556, 0.107766, -0.126308, -0.16219, 0.151075, -0.153919, -0.156768, -0.126875, 0.397115, -0.503504, 0.302984, 0.303328, 0.44012, 0.111628, 0.11215, 0.117587, 0.129873, 0.126987, 0.11361]"
CN(C)C(=O)Oc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N,"[-0.217069, -0.112682, -0.223858, 0.656467, -0.533896, -0.317953, 0.43575, -0.424602, 0.28241, -0.065178, -0.122791, -0.110409, -0.167211, 0.116757, -0.197747, -0.060638, 0.758401, -0.236002, -0.24013, -0.236898, -0.111951, 0.285707, -0.413038, 0.104898, 0.125522, 0.113968, 0.122722, 0.103407, 0.120663, 0.133225, 0.129275, 0.158766, 0.144116]"
COc1cc(OC)c(-c2cc(C#N)c(=O)[nH]n2)c(OC)c1,"[-0.131697, -0.203029, 0.327665, -0.406761, 0.277192, -0.199664, -0.12438, -0.267498, 0.195979, -0.086077, -0.062934, 0.302892, -0.420765, 0.487917, -0.55516, -0.173425, -0.175592, 0.282599, -0.195774, -0.127095, -0.420101, 0.100503, 0.100332, 0.111409, 0.141365, 0.108767, 0.10183, 0.099639, 0.151682, 0.320449, 0.110653, 0.102377, 0.100828, 0.125874]"
O=C(NN=C([C@H](O)[C@@H](O)[C@@H](O)CO)CO)c1ccncc1,"[-0.509954, 0.511105, -0.273188, -0.181576, 0.107922, 0.107911, -0.535221, 0.11798, -0.534492, 0.166229, -0.579407, 0.045895, -0.56066, 0.048638, -0.515274, 0.003138, -0.165684, 0.102888, -0.337525, 0.101522, -0.155, 0.285049, 0.075998, 0.369768, 0.040115, 0.34969, 0.047498, 0.393774, 0.054606, 0.073231, 0.381929, 0.076994, 0.086442, 0.363106, 0.123584, 0.089771, 0.090892, 0.132306]"
Cn1cc(S(=O)(=O)c2ccccc2)n(C)c1=O,"[-0.206765, -0.05084, -0.07944, -0.140986, 1.026585, -0.567926, -0.56159, -0.100866, -0.085695, -0.084668, -0.068941, -0.09015, -0.085156, -0.08937, -0.207203, 0.526819, -0.584164, 0.114208, 0.127492, 0.116514, 0.159237, 0.119562, 0.113074, 0.111111, 0.11609, 0.11918, 0.123005, 0.126498, 0.104385]"
CCc1nc2sc(C(N)=O)c(N)c2c(C(F)(F)F)c1C,"[-0.314909, -0.142601, 0.231325, -0.352183, 0.163154, 0.001323, -0.301759, 0.612214, -0.693169, -0.597798, 0.288809, -0.609282, -0.081459, -0.159817, 0.768613, -0.239613, -0.245357, -0.250446, 0.071522, -0.377273, 0.103324, 0.103102, 0.101945, 0.093924, 0.094651, 0.33198, 0.348769, 0.33732, 0.331205, 0.125136, 0.131692, 0.12566]"
c1ccc2c(c1)Sc1ccccc1N2Cn1cncn1,"[-0.10707, -0.079659, -0.189541, 0.136809, -0.015105, -0.124325, -0.054434, -0.016743, -0.118708, -0.114045, -0.081985, -0.192281, 0.138071, -0.170061, 0.047429, 0.090644, 0.100947, -0.427073, 0.152865, -0.345883, 0.108164, 0.108191, 0.113383, 0.119668, 0.117702, 0.111769, 0.111875, 0.113987, 0.105617, 0.106621, 0.130216, 0.122954]"
CNCC(CC(C)C)C1CS(=O)(=O)c2ccccc21,"[-0.180542, -0.375622, -0.026193, -0.014915, -0.19795, 0.128764, -0.369074, -0.361796, -0.02322, -0.336541, 1.113824, -0.609269, -0.605047, -0.149217, -0.066448, -0.096489, -0.071664, -0.126705, 0.070828, 0.069391, 0.088248, 0.096783, 0.239001, 0.041755, 0.066639, 0.05735, 0.071902, 0.071428, 0.038785, 0.103522, 0.096183, 0.107162, 0.101869, 0.105704, 0.098634, 0.08125, 0.147584, 0.156095, 0.1209, 0.115548, 0.113295, 0.108244]"
COc1ccccc1-n1cnc2c(c(C)c(C)n2Cc2ccco2)c1=N,"[-0.128681, -0.197806, 0.18816, -0.234962, -0.069996, -0.130826, -0.13104, 0.064226, -0.129524, 0.212962, -0.456063, 0.251282, -0.253506, 0.009323, -0.340687, 0.103291, -0.378372, -0.070461, -0.082672, 0.185531, -0.245267, -0.205456, 0.022692, -0.153089, 0.424091, -0.750603, 0.099541, 0.098109, 0.111675, 0.118282, 0.106626, 0.107347, 0.127052, 0.093966, 0.114016, 0.111909, 0.115625, 0.115167, 0.122429, 0.133564, 0.10688, 0.115471, 0.146476, 0.1414, 0.116439, 0.295477]"
O=C(O)c1nn(-c2nc(-c3ccc(F)cc3)cs2)c(=O)[nH]1,"[-0.48775, 0.597722, -0.499391, 0.167057, -0.297828, -0.006161, 0.244661, -0.381463, 0.189187, 0.016751, -0.094302, -0.230779, 0.307192, -0.167362, -0.232153, -0.083827, -0.275691, 0.07025, 0.615902, -0.524163, -0.409422, 0.419206, 0.112419, 0.141447, 0.145252, 0.118362, 0.169247, 0.375636]"
Brc1cc2c(cc1)CC(=O)N(O)C2=O,"[-0.118731, 0.108652, -0.123784, -0.088203, 0.119736, -0.128081, -0.105723, -0.316455, 0.526307, -0.494584, -0.059749, -0.391484, 0.462193, -0.48234, 0.134202, 0.127258, 0.128739, 0.155815, 0.148619, 0.397615]"
Cc1nn(S(=O)(=O)N2CCOCC2)c(C)c1C,"[-0.380944, 0.211409, -0.349192, -0.129186, 1.152009, -0.514526, -0.541198, -0.274018, -0.053441, 0.028416, -0.294536, 0.035824, -0.062844, 0.162382, -0.384429, -0.078952, -0.325942, 0.130218, 0.1272, 0.133772, 0.102675, 0.090824, 0.054156, 0.078411, 0.054247, 0.081372, 0.098701, 0.101564, 0.131192, 0.131443, 0.136551, 0.115188, 0.113816, 0.117838]"
Clc1ccc(NC(=S)NNC(=O)c2snnc2C)cc1,"[-0.136512, 0.152938, -0.148712, -0.157982, 0.20944, -0.373226, 0.399361, -0.498168, -0.269008, -0.31011, 0.541689, -0.500748, -0.199154, 0.191974, -0.162113, -0.145262, 0.227304, -0.387553, -0.137797, -0.144842, 0.133134, 0.13308, 0.31585, 0.292899, 0.291847, 0.130235, 0.143612, 0.143259, 0.132578, 0.131987]"
CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN,"[-0.305581, -0.233187, 0.627716, -0.518773, -0.326099, 0.252633, -0.283121, 0.122185, -0.139201, -0.09433, -0.114179, -0.098227, -0.149527, 0.029566, -0.120463, -0.092005, -0.1094, -0.094582, -0.1314, -0.03302, -0.35813, 0.045869, -0.693614, 0.104207, 0.105154, 0.104704, 0.114278, 0.117878, 0.109042, 0.111759, 0.095769, 0.099508, 0.097913, 0.097908, 0.100162, 0.103499, 0.099366, 0.101153, 0.101694, 0.103751, 0.068333, 0.105506, 0.107317, 0.109794, 0.040458, 0.06489, 0.273014, 0.279815]"
Cc1sc2ncn3c(CCC(=O)O)nnc3c2c1C,"[-0.354087, 0.044161, 0.010697, 0.130536, -0.359695, 0.198536, -0.111714, 0.251855, -0.183042, -0.270569, 0.700233, -0.571194, -0.546422, -0.285446, -0.305303, 0.266498, -0.114433, 0.064427, -0.348867, 0.131057, 0.132738, 0.131539, 0.10654, 0.124391, 0.112176, 0.134733, 0.116326, 0.423929, 0.12566, 0.118969, 0.125769]"
CC(C)c1nccn1CC(=O)c1c(F)cccc1F,"[-0.354705, 0.053906, -0.350571, 0.245258, -0.445644, -0.049032, -0.149886, -0.01669, -0.150262, 0.479657, -0.429827, -0.286297, 0.32238, -0.137479, -0.253286, 0.0015, -0.255662, 0.311179, -0.129653, 0.115004, 0.106821, 0.101231, 0.062333, 0.111945, 0.107264, 0.105772, 0.115333, 0.129486, 0.115049, 0.10498, 0.151234, 0.117058, 0.151602]"
NCC(O)c1coc2ccc(Br)cc12,"[-0.668918, -0.013968, 0.21864, -0.560407, -0.094645, 0.018899, -0.175415, 0.200819, -0.171171, -0.139043, 0.101888, -0.148006, -0.174276, -0.02386, 0.290754, 0.28867, 0.055809, 0.079437, 0.041211, 0.354191, 0.127588, 0.142085, 0.123826, 0.12589]"
O=C(O)c1c(CCS)c2ccccc2n1Cc1ccccc1,"[-0.550819, 0.633054, -0.530849, -0.092668, 0.006855, -0.160882, -0.087285, -0.274876, -0.044659, -0.114039, -0.127126, -0.086296, -0.179486, 0.12445, -0.051537, -0.075306, 0.076361, -0.153839, -0.090763, -0.108347, -0.090008, -0.138575, 0.421984, 0.095715, 0.09204, 0.096144, 0.106976, 0.149241, 0.109061, 0.104893, 0.106769, 0.111341, 0.10849, 0.090158, 0.10514, 0.104626, 0.105059, 0.106777, 0.102225]"
CN(C)C(C(N)=O)c1cccc(Br)c1,"[-0.229802, -0.133695, -0.232076, -0.062041, 0.587162, -0.693943, -0.580059, 0.086022, -0.127413, -0.071467, -0.150455, 0.121941, -0.149075, -0.19609, 0.081783, 0.105721, 0.098794, 0.083193, 0.104672, 0.102571, 0.096656, 0.361147, 0.325171, 0.113694, 0.109545, 0.126493, 0.12155]"
O1[C@]2(C)[C@@H](CO)C[C@@H](n3c4ncnc(NC5CC5)c4nc3)[C@H]12,"[-0.319303, 0.265833, -0.416531, -0.097555, 0.096874, -0.544666, -0.20916, 0.109956, -0.107302, 0.264077, -0.483089, 0.268624, -0.488746, 0.363423, -0.352726, 0.145367, -0.266796, -0.266533, -0.048493, -0.407469, 0.125691, -0.013514, 0.13125, 0.125277, 0.12596, 0.080081, 0.050295, 0.059358, 0.376726, 0.09989, 0.096138, 0.079523, 0.07672, 0.302218, 0.084242, 0.12124, 0.11879, 0.118709, 0.12137, 0.109925, 0.104324]"
Clc1c2c(ccc1)C(=O)[C@H]1[C@H](O2)C(C(=O)OCC)=CC1,"[-0.095571, 0.047605, 0.191502, -0.159015, -0.074447, -0.107784, -0.115224, 0.436426, -0.453401, -0.156648, 0.172864, -0.249329, -0.142139, 0.594381, -0.527477, -0.296778, 0.126715, -0.364536, -0.048607, -0.142594, 0.118346, 0.117974, 0.129288, 0.117912, 0.068254, 0.061737, 0.067361, 0.11441, 0.11541, 0.116934, 0.125077, 0.10535, 0.106005]"
CN(C)c1ccccc1C(=CC(=O)O)C(F)(F)F,"[-0.22674, -0.137751, -0.223361, 0.137454, -0.173257, -0.079788, -0.104668, -0.122218, -0.01026, -0.055258, -0.23571, 0.686267, -0.561322, -0.534702, 0.761214, -0.250904, -0.244364, -0.251892, 0.107865, 0.106238, 0.081003, 0.083995, 0.106999, 0.10289, 0.119753, 0.108005, 0.109309, 0.114462, 0.155227, 0.431513]"
CC(NC(=O)NCc1ccc(N2CCNC(=O)C2)cc1)C1CCCO1,"[-0.388249, 0.147969, -0.496232, 0.677776, -0.630661, -0.493019, -0.001005, 0.041728, -0.123193, -0.207656, 0.179752, -0.163477, -0.0602, 0.005445, -0.420096, 0.561037, -0.598484, -0.154093, -0.197617, -0.126162, 0.149946, -0.184366, -0.153455, 0.075917, -0.326406, 0.108984, 0.119398, 0.122565, 0.072481, 0.284264, 0.294964, 0.061596, 0.067251, 0.112327, 0.11104, 0.067266, 0.089278, 0.091472, 0.068672, 0.3205, 0.104071, 0.107693, 0.117414, 0.108668, 0.037833, 0.0847, 0.085071, 0.074743, 0.083431, 0.047201, 0.041919]"
CC(C)(C(=O)O)n1nc(C#N)cc1-c1cccs1,"[-0.399332, 0.172614, -0.405867, 0.611402, -0.533844, -0.508972, 0.105134, -0.29005, 0.135437, 0.275616, -0.423053, -0.278824, 0.116379, -0.035158, -0.143638, -0.112263, -0.184169, 0.091095, 0.126606, 0.131856, 0.137764, 0.143753, 0.125279, 0.131205, 0.427633, 0.169765, 0.129833, 0.128704, 0.155097]"
CC1(C)CCN(Cc2ccccc2)CC(CN)(CO)C1,"[-0.385911, 0.231708, -0.388058, -0.207384, -0.015628, -0.191823, -0.080373, 0.091002, -0.140335, -0.098695, -0.110951, -0.096702, -0.153232, -0.087836, 0.056377, 0.022499, -0.684303, 0.06924, -0.533749, -0.22461, 0.10528, 0.104731, 0.107818, 0.104885, 0.106655, 0.101408, 0.069616, 0.081678, 0.055332, 0.066967, 0.079394, 0.048876, 0.105354, 0.102695, 0.101481, 0.1005, 0.105212, 0.066594, 0.063906, 0.036179, 0.054493, 0.288628, 0.265796, 0.06963, 0.040249, 0.344316, 0.071252, 0.079835]"
Nc1c(Br)ccc2c1CC(c1ncco1)C2,"[-0.641566, 0.21821, -0.024213, -0.128751, -0.130721, -0.19411, 0.081409, -0.061689, -0.167342, -0.039117, 0.359554, -0.442773, -0.058922, -0.017404, -0.176427, -0.184137, 0.3258, 0.313809, 0.118542, 0.114292, 0.092737, 0.090348, 0.094713, 0.133449, 0.129961, 0.095232, 0.099117]"
NS(=O)(=O)c1ccc(Br)cc1O,"[-0.800465, 1.255106, -0.578347, -0.601294, -0.287051, -0.025271, -0.179311, 0.1595, -0.114795, -0.259692, 0.373902, -0.484041, 0.365771, 0.359761, 0.122874, 0.135013, 0.159291, 0.399048]"
CN(C)CC(N)c1ccc(Br)s1,"[-0.223734, -0.134709, -0.231475, -0.070669, 0.163276, -0.702998, -0.017927, -0.16517, -0.161861, 0.00118, -0.072389, 0.04254, 0.0727, 0.098511, 0.087422, 0.100553, 0.073919, 0.09866, 0.079326, 0.058243, 0.062251, 0.286197, 0.285625, 0.129442, 0.141087]"
CN1C(=N)N2[C@@H](CCc3ccccc3)CC[C@@H]2C[C@@H]1c1ccccc1,"[-0.209391, -0.231692, 0.504053, -0.815032, -0.256049, 0.138046, -0.171944, -0.171015, 0.112345, -0.15674, -0.093224, -0.119875, -0.092283, -0.156032, -0.181675, -0.170985, 0.153732, -0.243341, 0.089211, 0.054211, -0.131651, -0.099336, -0.109597, -0.097431, -0.154711, 0.087828, 0.102168, 0.109194, 0.302513, 0.054678, 0.078414, 0.077493, 0.083395, 0.08591, 0.104756, 0.099958, 0.100442, 0.101034, 0.106943, 0.078033, 0.078829, 0.076818, 0.086597, 0.032792, 0.106405, 0.101452, 0.04268, 0.100359, 0.104269, 0.100644, 0.101921, 0.104881]"
C=C(C)[C@@H]1CCC2=Cc3c(cc(C)oc3=O)O[C@H]2C1,"[-0.440681, 0.193925, -0.383306, -0.00576, -0.153319, -0.161124, 0.024311, -0.162684, -0.253488, 0.334128, -0.418861, 0.401535, -0.424919, -0.269193, 0.559698, -0.56285, -0.228479, 0.198269, -0.226308, 0.133579, 0.136938, 0.117735, 0.116227, 0.117616, 0.060192, 0.080462, 0.075733, 0.086795, 0.092841, 0.122364, 0.167827, 0.14278, 0.141438, 0.147675, 0.054361, 0.098904, 0.085639]"
S(=O)(=O)(c1c2nc(C)c(CC#N)n2ccc1)Cc1ccccc1,"[1.111835, -0.589214, -0.575802, -0.18868, 0.275759, -0.474546, 0.215382, -0.384057, -0.016396, -0.193461, 0.323708, -0.461812, 0.006143, 0.013788, -0.155672, -0.055585, -0.350638, 0.120881, -0.14442, -0.093937, -0.099191, -0.093962, -0.142127, 0.129463, 0.142542, 0.130381, 0.144176, 0.162263, 0.122168, 0.139275, 0.136332, 0.152772, 0.143468, 0.113361, 0.105778, 0.105045, 0.107711, 0.117267]"
N#Cc1ccccc1S(=O)(=O)NC1COC2C(O)COC12,"[-0.414788, 0.267025, 0.058244, -0.095279, -0.065883, -0.057727, -0.073396, -0.121208, 1.158358, -0.552769, -0.552024, -0.562891, 0.087484, 0.006691, -0.312519, 0.056427, 0.17122, -0.570859, 0.008369, -0.306143, 0.074682, 0.132216, 0.123918, 0.124396, 0.116144, 0.324717, 0.088481, 0.077878, 0.087356, 0.063399, 0.053051, 0.385555, 0.090158, 0.068927, 0.060788]"
CNc1cnn([C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)[C@@H]3C(=O)O)c(=O)c1Cl,"[-0.170778, -0.279218, 0.190421, -0.092645, -0.14733, -0.027163, 0.232565, -0.24656, 0.0535, -0.200652, 0.040172, -0.191929, 0.049271, -0.197121, -0.242174, -0.239051, 0.680658, -0.554812, -0.555426, 0.410178, -0.553366, -0.140063, -0.077616, 0.097796, 0.100753, 0.119529, 0.281157, 0.10986, 0.084991, 0.094925, 0.056573, 0.079499, 0.07906, 0.06034, 0.081713, 0.078158, 0.053432, 0.071567, 0.074245, 0.100455, 0.091424, 0.126146, 0.417516]"
Fc1ccc(-c2csc(Cc3nc(-c4ccncc4)no3)n2)cc1,"[-0.166855, 0.301672, -0.230206, -0.082824, 0.01732, 0.180744, -0.26392, 0.070001, 0.199546, -0.279276, 0.423146, -0.475727, 0.293522, 0.066671, -0.154558, 0.100433, -0.339357, 0.099471, -0.160235, -0.250871, -0.083383, -0.371954, -0.093629, -0.230765, 0.14488, 0.110346, 0.165876, 0.157206, 0.164615, 0.12465, 0.089685, 0.090872, 0.127454, 0.111887, 0.143564]"
O=C(O)[C@@]1(N2CCCCCC2)CN2CCC1CC2,"[-0.557967, 0.611613, -0.532701, 0.029437, -0.20657, -0.027317, -0.138914, -0.125286, -0.12026, -0.134077, -0.03527, -0.097927, -0.231504, -0.02435, -0.180376, -0.018746, -0.17635, -0.023208, 0.416722, 0.072894, 0.053643, 0.067613, 0.067695, 0.06211, 0.061175, 0.059083, 0.063413, 0.071679, 0.078253, 0.047095, 0.069286, 0.079666, 0.085927, 0.066307, 0.063283, 0.077432, 0.08149, 0.064755, 0.075003, 0.074923, 0.0638, 0.066527]"
O1CC[N+](CCN=C=NC2CCCCC2)(C)CC1,"[-0.269513, 0.027458, -0.114021, 0.195268, -0.098355, 0.017842, -0.411022, 0.397261, -0.356385, 0.203296, -0.189926, -0.111486, -0.127316, -0.11744, -0.178789, -0.274348, -0.111612, 0.029635, 0.068349, 0.11256, 0.12755, 0.115706, 0.119072, 0.114779, 0.08041, 0.101446, 0.05603, 0.078273, 0.080954, 0.072282, 0.068629, 0.067585, 0.072072, 0.070889, 0.068992, 0.08484, 0.080585, 0.141339, 0.132731, 0.146484, 0.119475, 0.12535, 0.072044, 0.11103]"
Cc1sc(=O)n(Cc2sccc2C#CCCO)c1C,"[-0.336011, -0.029063, -0.086085, 0.425755, -0.517672, -0.147031, -0.025274, -0.043948, 0.090313, -0.18458, -0.153838, 0.079845, -0.169641, -0.06706, -0.135438, 0.129166, -0.562541, 0.136945, -0.370701, 0.121123, 0.124872, 0.122988, 0.102709, 0.113685, 0.157555, 0.133218, 0.105184, 0.107607, 0.069175, 0.044189, 0.380124, 0.12689, 0.123256, 0.134283]"
[S+](O)(c1cc2c(cc1)cccc2)C1SC(=O)NC1=O,"[0.657089, -0.484914, -0.074611, -0.09664, 0.07165, 0.091242, -0.100533, -0.107499, -0.137831, -0.046808, -0.07863, -0.118351, -0.282643, -0.01065, 0.52908, -0.404804, -0.422333, 0.594114, -0.472253, 0.436223, 0.130563, 0.136583, 0.130239, 0.124274, 0.121425, 0.123076, 0.124148, 0.19279, 0.376003]"
COc1cc(OC)c2c(c1)c(C1(CN)CCCC1)cn2C,"[-0.127602, -0.220201, 0.271354, -0.389728, 0.211497, -0.193685, -0.129032, -0.030445, 0.007809, -0.334381, -0.09094, 0.098811, 0.015469, -0.686989, -0.17104, -0.118712, -0.109874, -0.168106, -0.12809, 0.036989, -0.215906, 0.093342, 0.094068, 0.104904, 0.136347, 0.10668, 0.097049, 0.098105, 0.11109, 0.059057, 0.060155, 0.272652, 0.277979, 0.072446, 0.068161, 0.057645, 0.061883, 0.06048, 0.061657, 0.074533, 0.062143, 0.115266, 0.105884, 0.115114, 0.10616]"
CC(C)c1csc(Nc2ccc(C(=O)O)o2)n1,"[-0.35192, 0.079962, -0.358481, 0.21203, -0.326727, 0.035913, 0.309514, -0.369088, 0.39511, -0.328062, -0.118779, 0.017017, 0.598925, -0.561766, -0.552616, -0.18999, -0.45319, 0.105176, 0.103775, 0.106857, 0.05999, 0.106981, 0.105146, 0.10886, 0.170191, 0.351741, 0.155764, 0.15748, 0.430189]"
O=C(NC)CC1c2c(ccc(C#N)c2)OC(C)(C)C1O,"[-0.578154, 0.570327, -0.388916, -0.167049, -0.287824, -0.044859, -0.045648, 0.227285, -0.202405, -0.094873, 0.018152, 0.27845, -0.468093, -0.123889, -0.270075, 0.308913, -0.415955, -0.42164, 0.125968, -0.542327, 0.309454, 0.116748, 0.095595, 0.091574, 0.119505, 0.101135, 0.092474, 0.141336, 0.122563, 0.128198, 0.125438, 0.11842, 0.126511, 0.131746, 0.130084, 0.11965, 0.075262, 0.376919]"
CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)C3CC3)c12,"[-0.361844, 0.122082, -0.28089, 0.590588, -0.539703, -0.284597, 0.230871, -0.399289, -0.006078, -0.219666, 0.090851, -0.185732, -0.201097, 0.137368, -0.2258, -0.12726, 0.096912, -0.414689, 0.568461, -0.589626, -0.139718, -0.21849, -0.189547, -0.060362, 0.115808, 0.112201, 0.113466, 0.064543, 0.064561, 0.125505, 0.140293, 0.139264, 0.112447, 0.128614, 0.119446, 0.114675, 0.13115, 0.102961, 0.089708, 0.085207, 0.296253, 0.099598, 0.11343, 0.114626, 0.11184, 0.111661]"
CCn1nccc1C=c1sc(=C(C#N)C#N)n(-c2ccccc2)c1=O,"[-0.354, -0.001614, 0.134508, -0.303222, -0.010179, -0.255564, 0.100874, -0.094353, -0.102978, 0.059588, 0.160595, -0.12553, 0.284194, -0.422589, 0.280233, -0.42382, -0.172299, 0.169875, -0.1522, -0.069658, -0.081349, -0.070006, -0.152245, 0.499922, -0.45917, 0.122103, 0.124647, 0.108786, 0.101683, 0.085094, 0.129454, 0.149054, 0.136812, 0.132196, 0.113078, 0.111597, 0.113202, 0.133278]"
CC(=O)c1nnn(-c2nonc2NC(=O)CN2CCOCC2)c1C,"[-0.468552, 0.523191, -0.47786, -0.088456, -0.181642, -0.101362, 0.053914, 0.151429, -0.215705, 0.081617, -0.251333, 0.255733, -0.41201, 0.600024, -0.520668, -0.18533, -0.175637, -0.079006, 0.046879, -0.301372, 0.042155, -0.067295, 0.22251, -0.404188, 0.153652, 0.147523, 0.153447, 0.303341, 0.110661, 0.096665, 0.086808, 0.068656, 0.054969, 0.057203, 0.048744, 0.080603, 0.065524, 0.070417, 0.149367, 0.151813, 0.153568]"
CC(C(=O)N(C)CC1COc2ccccc2O1)N1CCOC(C)(C)C1,"[-0.376983, 0.050233, 0.451736, -0.577851, -0.114879, -0.221513, -0.092642, 0.131342, -0.015929, -0.234363, 0.136131, -0.199444, -0.115955, -0.115084, -0.199986, 0.144308, -0.256827, -0.203664, -0.082252, 0.05174, -0.332089, 0.368793, -0.42752, -0.427492, -0.122525, 0.119492, 0.126905, 0.119299, 0.05531, 0.100159, 0.108409, 0.093812, 0.096784, 0.093448, 0.081651, 0.090043, 0.085374, 0.133138, 0.104766, 0.105874, 0.134129, 0.086499, 0.061702, 0.074, 0.048616, 0.123855, 0.117619, 0.116991, 0.117523, 0.122118, 0.115552, 0.086757, 0.062888]"
[S+](O)(c1c(C#N)c(=O)[nH]c(-c2cc(OC(F)(F)F)ccc2)c1)C,"[0.766244, -0.486553, -0.010325, -0.114074, 0.269951, -0.383839, 0.535508, -0.502272, -0.327071, 0.304721, 0.019904, -0.226761, 0.297952, -0.396046, 0.96849, -0.254556, -0.255191, -0.244794, -0.190434, -0.039694, -0.138015, -0.270641, -0.481912, 0.465712, 0.356693, 0.155354, 0.142419, 0.12522, 0.120349, 0.158034, 0.214257, 0.208386, 0.212982]"
CCOC(=O)C1=Nn2c(nnc2-c2ccccc2)SC1,"[-0.366578, 0.125942, -0.267525, 0.551928, -0.500991, 0.128046, -0.207012, 0.058196, 0.155101, -0.283526, -0.281643, 0.208535, 0.022514, -0.119235, -0.09183, -0.08855, -0.09203, -0.108239, 0.017753, -0.211203, 0.118075, 0.120523, 0.120495, 0.070764, 0.075763, 0.105185, 0.109316, 0.105644, 0.107683, 0.112057, 0.159406, 0.145434]"
OC12CCCCC1Cc1c(ccc3ncccc13)O2,"[-0.597555, 0.483193, -0.261132, -0.111654, -0.124784, -0.144258, -0.075392, -0.173297, -0.082117, 0.232739, -0.183749, -0.152008, 0.181679, -0.379824, 0.093741, -0.152531, -0.089627, 0.002311, -0.326238, 0.398429, 0.099933, 0.101535, 0.071264, 0.070621, 0.072609, 0.066254, 0.077815, 0.078301, 0.085709, 0.096806, 0.086413, 0.133811, 0.119478, 0.079422, 0.11661, 0.105493]"
O1c2c(cccc2)OCC1(OCCOC)C1=NCCN1,"[-0.28592, 0.154118, 0.136935, -0.192369, -0.111876, -0.110729, -0.197975, -0.215169, -0.062615, 0.335539, -0.328702, 0.048532, 0.048141, -0.262166, -0.134132, 0.289244, -0.473521, 0.008383, 0.005314, -0.406043, 0.132681, 0.105829, 0.10422, 0.135274, 0.116082, 0.092105, 0.072348, 0.05911, 0.047626, 0.064739, 0.077034, 0.079166, 0.099347, 0.074177, 0.07471, 0.062329, 0.066664, 0.291572]"
CNC(=O)c1nccc(OC2CC2)c1OC(C)C,"[-0.168952, -0.37231, 0.526575, -0.567981, 0.036204, -0.367106, 0.104755, -0.273084, 0.199082, -0.212338, 0.163545, -0.262171, -0.271153, 0.080107, -0.263944, 0.294488, -0.408835, -0.404289, 0.096553, 0.114297, 0.094462, 0.310992, 0.087768, 0.136489, 0.073347, 0.121814, 0.133148, 0.125852, 0.132324, 0.039779, 0.123253, 0.113824, 0.118716, 0.109271, 0.115878, 0.11964]"
CSc1nnc2c(n1)OC(C)Nc1ccc(Br)cc1-2,"[-0.353007, -0.007992, 0.305789, -0.256436, -0.09934, 0.006102, 0.390338, -0.431911, -0.294755, 0.373455, -0.413135, -0.472868, 0.194958, -0.164105, -0.121392, 0.103233, -0.135847, -0.156607, -0.028563, 0.141389, 0.139746, 0.158539, 0.05498, 0.135174, 0.136662, 0.128585, 0.301109, 0.126079, 0.124818, 0.115002]"
CCC(CC)n1c(=O)n(CC2CCNC2)c2cc(C(=O)O)cnc12,"[-0.323262, -0.136385, 0.149671, -0.136808, -0.32151, -0.234433, 0.559809, -0.539931, -0.171472, -0.045408, -0.010613, -0.189065, 0.020024, -0.444022, -0.019738, 0.059876, -0.126972, -0.147903, 0.648102, -0.524939, -0.549136, 0.056341, -0.367603, 0.26422, 0.102085, 0.095361, 0.106315, 0.083313, 0.086046, 0.066012, 0.080451, 0.083888, 0.101693, 0.105462, 0.097962, 0.084245, 0.097229, 0.052071, 0.080213, 0.077269, 0.049325, 0.069766, 0.238692, 0.059132, 0.071744, 0.13715, 0.412035, 0.0937]"
COc1ccc2c(c1)CC(c1cccnc1OC)NC2c1ccncc1,"[-0.128503, -0.220046, 0.264133, -0.253987, -0.107138, -0.048198, 0.096485, -0.276192, -0.218595, 0.152963, -0.095743, -0.065828, -0.188115, 0.101702, -0.43248, 0.366203, -0.21913, -0.116091, -0.47863, 0.092372, 0.109363, -0.184842, 0.099017, -0.358505, 0.10422, -0.195628, 0.107681, 0.094687, 0.094882, 0.120274, 0.103354, 0.133329, 0.103419, 0.097063, 0.046279, 0.106107, 0.117253, 0.084398, 0.094927, 0.102439, 0.095435, 0.230057, 0.062176, 0.117417, 0.084642, 0.082044, 0.12333]"
Cc1nc2c(Cl)cc(Br)cn2c1CN,"[-0.377789, 0.21809, -0.528984, 0.214304, 0.075262, -0.077821, -0.20057, 0.071384, -0.101283, -0.060192, 0.032522, -0.014235, 0.035724, -0.691792, 0.130099, 0.136541, 0.12563, 0.155913, 0.137214, 0.058643, 0.087298, 0.291027, 0.283015]"
CCc1ncc2c(n1)CN(C(=O)C1(c3cccs3)CC1(C)C)C2,"[-0.310143, -0.177404, 0.417514, -0.423685, 0.100811, -0.050161, 0.251374, -0.441969, -0.09175, -0.18046, 0.477751, -0.532215, -0.063875, 0.005691, -0.167115, -0.107705, -0.203303, 0.042432, -0.313229, 0.232363, -0.38151, -0.377721, -0.045054, 0.107815, 0.104245, 0.105703, 0.09789, 0.096804, 0.100858, 0.104366, 0.112441, 0.135075, 0.122554, 0.150978, 0.125895, 0.128154, 0.114226, 0.1163, 0.114964, 0.114764, 0.107434, 0.116448, 0.077885, 0.084569]"
COc1ccc2c(=O)n(CSc3nnnn3C)cnc2c1,"[-0.136463, -0.199802, 0.293954, -0.240269, -0.038399, -0.167296, 0.483047, -0.534789, -0.129579, -0.044045, -0.035945, 0.166127, -0.318552, -0.072444, -0.170669, 0.141087, -0.245437, 0.211809, -0.422212, 0.249063, -0.289774, 0.114039, 0.100859, 0.100987, 0.127508, 0.115999, 0.133026, 0.144578, 0.132214, 0.132653, 0.149098, 0.100425, 0.149202]"
Cc1cc(SCC(C)(NC2CC2)C(=O)O)n(C)n1,"[-0.375638, 0.246925, -0.338069, 0.046633, -0.084201, -0.210989, 0.171803, -0.390976, -0.441691, 0.131685, -0.259598, -0.25922, 0.612956, -0.541455, -0.530227, 0.192548, -0.250795, -0.391711, 0.122373, 0.125802, 0.123281, 0.154738, 0.11138, 0.128941, 0.131843, 0.134363, 0.12734, 0.231885, 0.048839, 0.110245, 0.117247, 0.113329, 0.122153, 0.419316, 0.129523, 0.10583, 0.113594]"
N#Cc1cccnc1SCC(=O)C1=c2ccccc2=NC1,"[-0.42511, 0.277524, -0.03592, -0.031916, -0.14383, 0.137059, -0.33241, 0.165995, -0.020069, -0.279628, 0.483967, -0.445443, -0.063394, -0.011837, -0.11637, -0.081249, -0.057197, -0.169541, 0.234294, -0.4081, -0.059561, 0.132169, 0.129722, 0.097388, 0.144335, 0.157667, 0.108231, 0.115099, 0.112665, 0.123837, 0.123903, 0.137719]"
CN(c1cc(N)n(-c2ccccc2)n1)C1CCCCC1,"[-0.212436, -0.189176, 0.291455, -0.485839, 0.347356, -0.674384, 0.01795, 0.169406, -0.187729, -0.08321, -0.121763, -0.080953, -0.171505, -0.444052, 0.128383, -0.186201, -0.111973, -0.126369, -0.118344, -0.178161, 0.100119, 0.084211, 0.108581, 0.160727, 0.336032, 0.323034, 0.117068, 0.106668, 0.104126, 0.107893, 0.122558, 0.050321, 0.080358, 0.069777, 0.065925, 0.065698, 0.065289, 0.064059, 0.065645, 0.063827, 0.079083, 0.076546]"
Cc1cc(C)nc(SCNC(=O)c2ccccc2F)n1,"[-0.40939, 0.379973, -0.337329, 0.384979, -0.410893, -0.457814, 0.366588, -0.123356, 0.020784, -0.407012, 0.556373, -0.543197, -0.166257, -0.077291, -0.118088, -0.06314, -0.227335, 0.27831, -0.154197, -0.442739, 0.132089, 0.139155, 0.135616, 0.144281, 0.133548, 0.136973, 0.138036, 0.106686, 0.128541, 0.269954, 0.117889, 0.111611, 0.113191, 0.14346]"
NC(=O)c1nc(CCC(F)(F)C(F)(F)F)c2ncccn12,"[-0.677102, 0.552091, -0.584683, 0.080023, -0.400145, 0.110569, -0.138252, -0.280103, 0.387986, -0.192722, -0.194231, 0.630734, -0.221542, -0.218581, -0.224044, 0.184938, -0.349877, 0.130542, -0.201747, 0.064163, -0.0006, 0.338717, 0.364288, 0.099984, 0.105462, 0.13119, 0.127432, 0.098067, 0.141242, 0.1362]"
C[C@@H](Cn1cnc2nc(N)nc(N=C(N)N)c12)OCP(=O)(O)O,"[-0.406381, 0.225402, -0.109898, 0.017903, 0.132448, -0.52861, 0.329592, -0.606475, 0.596475, -0.700495, -0.570081, 0.40874, -0.616986, 0.686528, -0.695297, -0.677285, -0.124704, -0.265453, -0.271625, 1.363907, -0.797649, -0.689046, -0.692424, 0.128162, 0.123184, 0.122252, 0.050432, 0.103145, 0.103443, 0.124712, 0.345086, 0.34376, 0.339682, 0.35119, 0.331846, 0.359382, 0.116135, 0.13438, 0.460057, 0.454569]"
Cc1nc(N(C)C)nc(NCC2CNCCO2)c1C,"[-0.390168, 0.30561, -0.54401, 0.475455, -0.11866, -0.213551, -0.212792, -0.535287, 0.370022, -0.379123, -0.035024, 0.163545, -0.048527, -0.434158, -0.040173, 0.041433, -0.31694, -0.14559, -0.329537, 0.122759, 0.123481, 0.126379, 0.101477, 0.104516, 0.089348, 0.100547, 0.089295, 0.102329, 0.261681, 0.073063, 0.082139, 0.041955, 0.058405, 0.070717, 0.244277, 0.06444, 0.085681, 0.04664, 0.06445, 0.119174, 0.107257, 0.107462]"
Cc1nc(SCCO)c2oc3ccccc3c2n1,"[-0.435617, 0.465228, -0.415857, 0.150663, -0.059566, -0.169755, 0.129441, -0.549298, 0.064303, -0.177723, 0.222795, -0.19827, -0.06471, -0.126451, -0.083031, -0.078097, 0.163798, -0.44322, 0.137565, 0.137316, 0.142466, 0.113137, 0.112816, 0.051171, 0.05027, 0.37806, 0.140507, 0.110583, 0.112321, 0.119156]"
Clc1ccc(-c2nn3c(=S)n(C)c(C)nc3n2)cc1,"[-0.133692, 0.16509, -0.158226, -0.077877, 0.010023, 0.312383, -0.326899, 0.017321, 0.287263, -0.41238, -0.064372, -0.218189, 0.448862, -0.441108, -0.485003, 0.451758, -0.49178, -0.077978, -0.158793, 0.133117, 0.119456, 0.129825, 0.126436, 0.124222, 0.159554, 0.155493, 0.15494, 0.117651, 0.132904]"
NC1(c2ccccc2CN2CCOCC2)CCCCCC1,"[-0.682426, 0.277638, -0.030274, -0.152345, -0.099872, -0.114822, -0.126735, 0.047484, -0.082369, -0.209472, -0.078244, 0.049443, -0.30622, 0.050683, -0.068969, -0.192644, -0.104845, -0.116654, -0.108974, -0.109309, -0.202577, 0.283513, 0.291253, 0.089712, 0.097381, 0.102952, 0.097764, 0.077257, 0.043762, 0.090829, 0.067004, 0.060324, 0.044321, 0.047369, 0.072029, 0.063144, 0.061517, 0.073617, 0.077723, 0.060213, 0.059436, 0.05098, 0.052053, 0.057727, 0.065369, 0.065141, 0.060839, 0.078258, 0.07002]"
Nc1cc2c(-c3ccc(Br)cc3)noc2o1,"[-0.679047, 0.426207, -0.371325, -0.161788, 0.134311, 0.054026, -0.09688, -0.140276, 0.120473, -0.137923, -0.137401, -0.092711, -0.280372, -0.088571, 0.3328, -0.230478, 0.343329, 0.344014, 0.166537, 0.117719, 0.12787, 0.130172, 0.119313]"
N#CCC1(CN2C(=O)CCc3cc(N)ccc32)CC1,"[-0.493824, 0.344961, -0.231879, 0.144535, -0.064567, -0.174373, 0.527706, -0.565045, -0.25775, -0.140498, 0.042, -0.275051, 0.287212, -0.675069, -0.224798, -0.166275, 0.087289, -0.269427, -0.254013, 0.137692, 0.142983, 0.091422, 0.09622, 0.120788, 0.116587, 0.095576, 0.091846, 0.123437, 0.321164, 0.313806, 0.121775, 0.105966, 0.12282, 0.119301, 0.115534, 0.12195]"
O=C1CNCc2oc(-c3cc(F)ccc3F)cc21,"[-0.485771, 0.459552, -0.118156, -0.416795, -0.069152, 0.245327, -0.173993, 0.186106, -0.059024, -0.23479, 0.282449, -0.161031, -0.195536, -0.19364, 0.245766, -0.147534, -0.22642, -0.173759, 0.104223, 0.075122, 0.269322, 0.106296, 0.079392, 0.14726, 0.145953, 0.148466, 0.160366]"
Brc1c2c(cc3c1OCO3)NCCC2,"[-0.090885, -0.028734, -0.071869, 0.201208, -0.33105, 0.183858, 0.063121, -0.256533, 0.233297, -0.253967, -0.407301, 0.027751, -0.1437, -0.141026, 0.148485, 0.075079, 0.07006, 0.286544, 0.066429, 0.047998, 0.084243, 0.081263, 0.077979, 0.077751]"
CC(=O)N[C@H]1NC[C@H](C(=O)O)[C@@H](N=C(N)N)[C@H]1O,"[-0.475758, 0.645988, -0.617032, -0.478595, 0.224451, -0.475611, 0.009569, -0.177405, 0.678144, -0.564575, -0.547651, 0.107199, -0.623844, 0.637513, -0.72647, -0.710461, 0.138701, -0.53971, 0.148341, 0.144796, 0.15039, 0.305766, 0.036889, 0.260293, 0.055016, 0.07026, 0.11752, 0.419641, 0.041973, 0.334932, 0.334579, 0.33787, 0.33526, 0.038029, 0.363991]"
[O-][N+](=O)c1c[nH]c(C(=O)NNC(=O)NC2CCCC2)c1,"[-0.41796, 0.600779, -0.395971, -0.023664, -0.000443, -0.207656, 0.04042, 0.478787, -0.504566, -0.315667, -0.363044, 0.644069, -0.58971, -0.487248, 0.193773, -0.181841, -0.11454, -0.118372, -0.191008, -0.210427, 0.143922, 0.324469, 0.297964, 0.292518, 0.30526, 0.057175, 0.079809, 0.078945, 0.061511, 0.065354, 0.068238, 0.060515, 0.081401, 0.082899, 0.164308]"
CC(=Cc1ccccc1)[C@@H]1NC(=O)c2c(sc3c2CCN(C)C3)N1,"[-0.370243, 0.05378, -0.198527, 0.11632, -0.150516, -0.094796, -0.108248, -0.099941, -0.142988, 0.277662, -0.493087, 0.559489, -0.582951, -0.270633, 0.186992, -0.019827, -0.084759, 0.064035, -0.175098, -0.022335, -0.173347, -0.231118, -0.036129, -0.39249, 0.119822, 0.117248, 0.119222, 0.105616, 0.112616, 0.103679, 0.102932, 0.104148, 0.104011, 0.049975, 0.323341, 0.092435, 0.099794, 0.043353, 0.072051, 0.074804, 0.09983, 0.100232, 0.078263, 0.051909, 0.313474]"
Cc1noc(C)c1Cn1nnc(CN)c1C(C)(C)C,"[-0.38364, 0.235727, -0.304976, -0.086458, 0.263481, -0.40408, -0.188897, -0.032583, 0.089829, -0.137716, -0.28902, 0.039814, 0.043373, -0.677366, -0.013335, 0.238643, -0.390397, -0.390413, -0.378737, 0.140207, 0.134889, 0.124811, 0.141751, 0.149969, 0.142806, 0.09766, 0.101647, 0.070432, 0.070254, 0.284693, 0.282952, 0.117948, 0.107662, 0.120015, 0.11574, 0.122045, 0.098963, 0.117818, 0.113167, 0.111327]"
Cc1noc(C(C)C)c1C(=O)Nc1nncs1,"[-0.395531, 0.262168, -0.285406, -0.053318, 0.25311, 0.0475, -0.353319, -0.358966, -0.312806, 0.581167, -0.502093, -0.39908, 0.29934, -0.309429, -0.176167, -0.045766, 0.056484, 0.145355, 0.145482, 0.152042, 0.086444, 0.114665, 0.110971, 0.11841, 0.11452, 0.113291, 0.116842, 0.319656, 0.154436]"
O=C(N(C1c2c(nccc2)Oc2c1cccc2)C)N,"[-0.627465, 0.685524, -0.237152, 0.079038, -0.10036, 0.355548, -0.412695, 0.109589, -0.177015, -0.047763, -0.23216, 0.213238, -0.07083, -0.108307, -0.119933, -0.077583, -0.197899, -0.212572, -0.729797, 0.090037, 0.091032, 0.121224, 0.122783, 0.118029, 0.105582, 0.107104, 0.137542, 0.107992, 0.09929, 0.116876, 0.335386, 0.355716]"
CCS(=O)(=O)c1ccc(-c2ccc(NS(C)(=O)=O)cc2)nn1,"[-0.295571, -0.249443, 1.072905, -0.577467, -0.591697, 0.00557, -0.060975, -0.117837, 0.188107, -0.01566, -0.084608, -0.205044, 0.284201, -0.555622, 1.273231, -0.535056, -0.570268, -0.589466, -0.21911, -0.09034, -0.194026, -0.163897, 0.127952, 0.115946, 0.113966, 0.138308, 0.130084, 0.143072, 0.137925, 0.107604, 0.128544, 0.339954, 0.191332, 0.192169, 0.188226, 0.128157, 0.108836]"
COc1cc(O)c(C(C)=O)c2c1CCC(C)(C)O2,"[-0.131643, -0.193031, 0.260523, -0.440126, 0.34953, -0.483567, -0.315936, 0.577119, -0.479065, -0.490942, 0.235712, -0.177983, -0.121201, -0.224371, 0.387234, -0.427297, -0.421293, -0.271052, 0.098175, 0.109677, 0.09954, 0.137017, 0.400642, 0.136088, 0.145745, 0.146261, 0.07597, 0.086387, 0.095486, 0.099796, 0.121956, 0.12627, 0.124544, 0.121305, 0.122049, 0.120482]"
Clc1cc2nnc(C3Cc4ccccc4O3)n2cn1,"[-0.098798, 0.295845, -0.276399, 0.296143, -0.310915, -0.257675, 0.1818, 0.160827, -0.21399, 0.003236, -0.127645, -0.135495, -0.081468, -0.223864, 0.208778, -0.270538, -0.071997, 0.233108, -0.382352, 0.180205, 0.084373, 0.114856, 0.113378, 0.118853, 0.104113, 0.108546, 0.136857, 0.110219]"
NCCNC(=O)CCOc1cccn2ccnc12,"[-0.713748, 0.045114, 0.005914, -0.41237, 0.580033, -0.617632, -0.312186, 0.084272, -0.232927, 0.166023, -0.224231, -0.138207, -0.047458, 0.056768, -0.155913, -0.014543, -0.441507, 0.175914, 0.29216, 0.292698, 0.067212, 0.039192, 0.072671, 0.080348, 0.268781, 0.116494, 0.130831, 0.082144, 0.071595, 0.137968, 0.135161, 0.133078, 0.151158, 0.125191]"
COc1cccc(NS(=O)(=O)C2=CC(C(=O)N3CCCC3)=NC2)c1,"[-0.13322, -0.211633, 0.290142, -0.283311, -0.03816, -0.252487, 0.29216, -0.536615, 1.172173, -0.542227, -0.565119, -0.120828, -0.116458, 0.160415, 0.417733, -0.56019, -0.118857, -0.01573, -0.14278, -0.134525, -0.020743, -0.295256, -0.053419, -0.348529, 0.097338, 0.109756, 0.096078, 0.120935, 0.106159, 0.122728, 0.335751, 0.157588, 0.069967, 0.078097, 0.084899, 0.078237, 0.083744, 0.076016, 0.064082, 0.067525, 0.126179, 0.141789, 0.140596]"
OCc1c(Cl)cc(Br)cc1Cl,"[-0.542442, 0.09562, -0.046121, 0.145996, -0.095788, -0.21589, 0.151683, -0.102803, -0.212039, 0.143831, -0.09541, 0.377318, 0.051426, 0.052646, 0.146163, 0.145813]"
N#CC(NCc1ccc2c(c1)OCO2)c1ccco1,"[-0.443548, 0.28382, 0.058719, -0.431147, -0.022076, 0.072524, -0.156758, -0.197893, 0.152255, 0.159463, -0.253536, -0.258836, 0.222292, -0.257448, 0.14375, -0.234302, -0.198512, 0.032442, -0.150305, 0.123826, 0.259373, 0.078422, 0.052088, 0.114274, 0.136855, 0.138801, 0.075877, 0.076105, 0.158483, 0.145862, 0.119129]"
Cc1c(-c2c(N)c(=O)c2=O)c(=O)n(-c2ccccc2)n1C,"[-0.404576, 0.234969, -0.185083, -0.098287, 0.190117, -0.528007, 0.244973, -0.398763, 0.276594, -0.452502, 0.4474, -0.511055, -0.135254, 0.169002, -0.188416, -0.079583, -0.116631, -0.081556, -0.169397, -0.021419, -0.243557, 0.153875, 0.142468, 0.145582, 0.335162, 0.343026, 0.118211, 0.109759, 0.106662, 0.109823, 0.123959, 0.123827, 0.113876, 0.124801]"
COc1cc(-c2nnc3n2C(=O)CS3)cc(OC)c1OC,"[-0.135985, -0.179919, 0.180206, -0.289313, 0.039444, 0.272592, -0.268192, -0.290716, 0.210615, -0.19892, 0.593821, -0.448927, -0.29422, 0.018469, -0.24952, 0.178795, -0.185873, -0.132785, 0.023102, -0.199277, -0.137008, 0.105268, 0.110992, 0.103061, 0.121849, 0.172793, 0.173056, 0.133244, 0.095907, 0.094275, 0.101323, 0.090395, 0.090266, 0.101183]"
S1(=O)(=O)N=C2SC(SCC(=O)OCC)=NN2CC1,"[1.221231, -0.560276, -0.574236, -0.564827, 0.306537, 0.052115, 0.072936, 0.010572, -0.296517, 0.621053, -0.531799, -0.294723, 0.125972, -0.359324, -0.241389, 0.019968, -0.005439, -0.348523, 0.167309, 0.154422, 0.069294, 0.066768, 0.123524, 0.109588, 0.114757, 0.126117, 0.090004, 0.155923, 0.168963]"
Cc1[nH]c(=O)[nH]c(=O)c1NS(=O)(=O)c1cccs1,"[-0.400173, 0.294071, -0.436447, 0.699784, -0.604522, -0.486063, 0.521572, -0.536733, -0.079423, -0.523151, 1.177977, -0.547594, -0.562247, -0.222117, -0.086339, -0.113454, -0.166276, 0.161021, 0.139354, 0.144252, 0.143193, 0.349813, 0.361072, 0.322926, 0.142409, 0.137876, 0.169217]"
N#Cc1cc2c(nc1NC1(CO)CCCC1)CCC2,"[-0.475069, 0.286602, -0.136955, -0.098408, -0.02935, 0.251426, -0.397641, 0.365632, -0.431492, 0.264431, 0.029953, -0.510864, -0.205787, -0.109977, -0.119748, -0.199857, -0.197357, -0.11022, -0.147812, 0.126337, 0.282952, 0.052983, 0.058446, 0.371543, 0.086179, 0.076063, 0.062798, 0.06395, 0.061097, 0.060645, 0.085128, 0.081706, 0.099624, 0.099684, 0.07147, 0.072219, 0.079863, 0.079806]"
COc1ccc(C)c2c(Br)c(C(C)=O)[nH]c12,"[-0.128126, -0.20199, 0.163296, -0.238468, -0.166558, 0.120553, -0.368405, -0.080667, -0.011909, -0.0553, -0.00493, 0.484111, -0.457561, -0.486724, -0.278528, 0.088094, 0.097921, 0.10929, 0.096117, 0.11955, 0.110316, 0.116546, 0.112109, 0.112403, 0.143558, 0.149235, 0.144235, 0.311833]"
CC(C)(C)OC(=O)Nc1ccc2oc(C#N)nc2c1,"[-0.42323, 0.455747, -0.438634, -0.438375, -0.379333, 0.73703, -0.560272, -0.466594, 0.262581, -0.173353, -0.15854, 0.171735, -0.197007, 0.354042, 0.223218, -0.3417, -0.397172, 0.147871, -0.256187, 0.122924, 0.122876, 0.122226, 0.123399, 0.12669, 0.127505, 0.126708, 0.127159, 0.123729, 0.323842, 0.137595, 0.144854, 0.148664]"
COC(=O)C1CC(=O)N(C)c2sc(C)c(C)c2C1=O,"[-0.129396, -0.251074, 0.610663, -0.523928, -0.22131, -0.271437, 0.538086, -0.534912, -0.126344, -0.210087, 0.094059, -0.009658, 0.022429, -0.349249, 0.075646, -0.352989, -0.204293, 0.468093, -0.447569, 0.115013, 0.106974, 0.108866, 0.132232, 0.123753, 0.13279, 0.112915, 0.128662, 0.115688, 0.13002, 0.127115, 0.125038, 0.117073, 0.12422, 0.122911]"
CCC1CNC(C)CN1Cc1cc(F)cc(Cl)c1,"[-0.321301, -0.125584, 0.095325, -0.035458, -0.4634, 0.188668, -0.386491, -0.094527, -0.20765, -0.073971, 0.150069, -0.28474, 0.326724, -0.160854, -0.309164, 0.195014, -0.136563, -0.248566, 0.10116, 0.094226, 0.094036, 0.06638, 0.073971, 0.021278, 0.074728, 0.051568, 0.246484, 0.020439, 0.110531, 0.113358, 0.108837, 0.07517, 0.055161, 0.069437, 0.089917, 0.140484, 0.157685, 0.127622]"
CCC(=O)NC1C(C)(C)C(NC(=O)CC)C1(C)C,"[-0.304833, -0.213894, 0.576869, -0.583988, -0.442296, 0.043523, 0.133186, -0.386521, -0.377492, 0.045507, -0.440522, 0.571789, -0.579972, -0.210037, -0.307117, 0.135915, -0.386505, -0.377098, 0.104756, 0.10125, 0.10574, 0.108919, 0.104243, 0.286978, 0.060801, 0.113621, 0.108895, 0.108306, 0.119705, 0.124273, 0.106948, 0.060381, 0.284428, 0.103157, 0.108788, 0.105255, 0.101791, 0.106091, 0.108663, 0.108369, 0.112507, 0.106395, 0.123029, 0.120196]"
O=C(O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2,"[-0.534384, 0.655848, -0.543516, 0.001578, -0.222971, 0.131862, -0.083999, -0.298332, 1.087, -0.549096, -0.559762, -0.112714, -0.087522, -0.086467, -0.06729, -0.086179, -0.081367, -0.130307, -0.129491, -0.127395, -0.141915, 0.421345, 0.100339, 0.107755, 0.114152, 0.091632, 0.104586, 0.122487, 0.117339, 0.111665, 0.115753, 0.119978, 0.099954, 0.12281, 0.097656, 0.118967]"
O=C(c1ccccn1)C1(c2ccccc2)CCOCC1,"[-0.42109, 0.380956, 0.132167, -0.160586, -0.023487, -0.149376, 0.102593, -0.345745, 0.009893, 0.04355, -0.145954, -0.094309, -0.110486, -0.083402, -0.126623, -0.213136, 0.081508, -0.314983, 0.069702, -0.208326, 0.12545, 0.110602, 0.120669, 0.088247, 0.101618, 0.102599, 0.103462, 0.101963, 0.10382, 0.09508, 0.101758, 0.064522, 0.044553, 0.048497, 0.065308, 0.103826, 0.095158]"
Cn1cc(C2(C(=O)N3CCNCC3)CC2)c2ccccc12,"[-0.220178, 0.024993, -0.127057, -0.078351, 0.021721, 0.463977, -0.577925, -0.157466, -0.061625, -0.005435, -0.435573, -0.008755, -0.044198, -0.240575, -0.228103, -0.029718, -0.121546, -0.134613, -0.106372, -0.197916, 0.101586, 0.106947, 0.123242, 0.107841, 0.123459, 0.072985, 0.062285, 0.076586, 0.068741, 0.239227, 0.074639, 0.057181, 0.063555, 0.093802, 0.120215, 0.114766, 0.118521, 0.11923, 0.108074, 0.100639, 0.099567, 0.11163]"
CCCNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@H]2[C@@H]1OC[C@@H]3C,"[-0.322326, -0.097165, 0.017893, -0.452476, 0.008757, -0.123094, 0.217864, -0.139644, -0.180348, -0.056819, 0.415516, -0.485032, -0.329343, 0.663316, -0.56952, -0.584248, 0.109088, -0.063489, 0.032188, 0.132496, -0.284069, 0.00278, 0.121515, -0.391811, 0.0979, 0.097982, 0.098589, 0.070298, 0.069244, 0.032954, 0.057534, 0.240599, 0.082638, 0.085807, 0.14758, 0.415619, 0.117628, 0.084668, 0.04749, 0.064366, 0.099003, 0.072295, 0.124351, 0.127406, 0.124019]"
O=c1n2c3c(nccc3c3c2cccc3)c(OC)c1OC,"[-0.492974, 0.44162, -0.129771, 0.050289, 0.085509, -0.33454, 0.080378, -0.160507, 0.030032, -0.028106, 0.156783, -0.172817, -0.075663, -0.12037, -0.104832, 0.140691, -0.140203, -0.135124, -0.053752, -0.189822, -0.14449, 0.088606, 0.128074, 0.132229, 0.111926, 0.109356, 0.115204, 0.104151, 0.108985, 0.103574, 0.099997, 0.106912, 0.088654]"
S(c1ccccc1)CC(=NO)c1n(C)nc(C(F)(F)F)c1,"[-0.119245, 0.056107, -0.117388, -0.08411, -0.093698, -0.086078, -0.131066, -0.197109, 0.168092, -0.167937, -0.367916, 0.037258, 0.218837, -0.25205, -0.296825, -0.05159, 0.767931, -0.251395, -0.255019, -0.244713, -0.250438, 0.111052, 0.110645, 0.104594, 0.10717, 0.111477, 0.124051, 0.143008, 0.389267, 0.107564, 0.113717, 0.139592, 0.156216]"
CN(C)C1(CN=Cc2cc(Cl)cc([N+](=O)[O-])c2O)CCCCC1,"[-0.221786, -0.191306, -0.226944, 0.20296, -0.085773, -0.262207, 0.085534, -0.064489, -0.123942, 0.138266, -0.115394, -0.15606, -0.03615, 0.600355, -0.408367, -0.376139, 0.27059, -0.435466, -0.189096, -0.115262, -0.117039, -0.111136, -0.196222, 0.101765, 0.071224, 0.100163, 0.0754, 0.098944, 0.097024, 0.08522, 0.061816, 0.071912, 0.129733, 0.150538, 0.394819, 0.08264, 0.083872, 0.058153, 0.068546, 0.061705, 0.062243, 0.053989, 0.067767, 0.083205, 0.074392]"
P(=O)(OCC)(OCC)Cc1c(C=O)c(O)c(C)nc1,"[1.249308, -0.765864, -0.434751, 0.159572, -0.374123, -0.448087, 0.153137, -0.369988, -0.462744, 0.116291, -0.181667, 0.344315, -0.426422, 0.241697, -0.453702, 0.203984, -0.387587, -0.341879, -0.006226, 0.063009, 0.066115, 0.125088, 0.118714, 0.107677, 0.06864, 0.06233, 0.11118, 0.115122, 0.121954, 0.155459, 0.15055, 0.065377, 0.377878, 0.128663, 0.12939, 0.125946, 0.091643]"
COC1CC(NC(C)=O)C2OC(c3ccccc3)OCC2O1,"[-0.126751, -0.287267, 0.351734, -0.290777, 0.128711, -0.460803, 0.642967, -0.486223, -0.608946, 0.063846, -0.325459, 0.313167, 0.01241, -0.119298, -0.097958, -0.10467, -0.097073, -0.131713, -0.313949, 0.010787, 0.096086, -0.342883, 0.088217, 0.102553, 0.084013, 0.016961, 0.116415, 0.114686, 0.070773, 0.300089, 0.143027, 0.147937, 0.148382, 0.059367, 0.027307, 0.110032, 0.106509, 0.103442, 0.104921, 0.111414, 0.09255, 0.069135, 0.056332]"
S=C(NNC(=S)c1c(O)cc(O)cc1)Nc1ccc(F)cc1,"[-0.527071, 0.405983, -0.280996, -0.206196, 0.269437, -0.426586, -0.174825, 0.326028, -0.472987, -0.351337, 0.360521, -0.495912, -0.289841, -0.041237, -0.370431, 0.195124, -0.140059, -0.216363, 0.302639, -0.165714, -0.216505, -0.12842, 0.28613, 0.298783, 0.377034, 0.159313, 0.41156, 0.131596, 0.112249, 0.314757, 0.133422, 0.144071, 0.145602, 0.130232]"
Nc1nc(CO)nc2c1nnn2CC1CCCO1,"[-0.632373, 0.466728, -0.53642, 0.397436, 0.032686, -0.531793, -0.48415, 0.259744, -0.098523, -0.220952, -0.119656, 0.055422, -0.120869, 0.18486, -0.193612, -0.153337, 0.072606, -0.312162, 0.353153, 0.361556, 0.089272, 0.072217, 0.350142, 0.109927, 0.10804, 0.050362, 0.089759, 0.093284, 0.084147, 0.078408, 0.060805, 0.033295]"
NC(CO)c1nnc(-c2ccccc2C(F)(F)F)o1,"[-0.688875, 0.080683, 0.051486, -0.533907, 0.3379, -0.304326, -0.274293, 0.303589, 0.007216, -0.088108, -0.068229, -0.072811, -0.08249, -0.142008, 0.757027, -0.248056, -0.246657, -0.246282, -0.196258, 0.293715, 0.302454, 0.095301, 0.052413, 0.081991, 0.348028, 0.12129, 0.116186, 0.118587, 0.124435]"
O=C(N(C(C)(C)C)C)C12C3C4C5(C(=O)N(C(C)(C)C)C)C3C1C5C24,"[-0.54794, 0.456988, -0.173878, 0.358928, -0.421513, -0.418759, -0.408353, -0.21765, -0.032227, -0.076991, -0.076815, -0.034896, 0.45793, -0.546383, -0.174513, 0.354676, -0.40599, -0.416889, -0.418176, -0.217872, -0.069548, -0.074889, -0.074038, -0.070031, 0.117118, 0.121469, 0.110639, 0.1117, 0.124262, 0.110245, 0.125315, 0.110504, 0.116008, 0.102267, 0.100693, 0.115483, 0.088123, 0.0877, 0.115509, 0.110646, 0.124175, 0.110058, 0.116799, 0.119793, 0.12335, 0.111317, 0.111436, 0.114542, 0.100754, 0.102552, 0.086032, 0.087766, 0.087609, 0.084968]"
Cc1[nH]c2c(C)ccc(C)c2c1C1(CN)CCCC1,"[-0.383426, 0.203705, -0.353212, 0.100773, 0.058485, -0.357473, -0.181492, -0.201191, 0.112072, -0.366068, -0.094341, -0.156016, 0.113398, 0.000659, -0.675574, -0.176329, -0.115007, -0.126066, -0.178153, 0.125516, 0.125767, 0.122825, 0.311973, 0.120654, 0.109594, 0.109567, 0.101331, 0.099474, 0.113038, 0.112599, 0.110095, 0.058777, 0.064251, 0.270307, 0.272802, 0.07877, 0.063533, 0.062527, 0.065833, 0.065242, 0.063418, 0.07567, 0.071688]"
CCOC(=O)C(O)Cc1nnc2sc3ccccc3n12,"[-0.373772, 0.128041, -0.310587, 0.565735, -0.500808, 0.129497, -0.536927, -0.268992, 0.288159, -0.292795, -0.298963, 0.195694, 0.047854, -0.019393, -0.11549, -0.094076, -0.080402, -0.165134, 0.152782, -0.108526, 0.119686, 0.116875, 0.119327, 0.069524, 0.063974, 0.069195, 0.359619, 0.119925, 0.129824, 0.130003, 0.114408, 0.115023, 0.13072]"
O=C1CSC(=O)N1CCCCN1CCN(c2ccccn2)CC1,"[-0.49301, 0.559591, -0.286445, -0.087456, 0.461985, -0.456673, -0.227077, 0.002597, -0.153499, -0.148226, -0.041393, -0.215863, -0.05289, -0.044523, -0.179863, 0.330214, -0.255516, -0.027073, -0.208255, 0.102058, -0.423117, -0.043126, -0.048942, 0.16373, 0.164076, 0.0891, 0.091583, 0.082474, 0.088982, 0.079592, 0.066862, 0.065752, 0.050064, 0.061392, 0.087215, 0.076267, 0.058991, 0.122485, 0.107963, 0.112505, 0.08147, 0.087181, 0.068551, 0.06973, 0.060535]"
O=C1N(c2ccccc2)C(=O)C2C1(C)N1N(C2c2ccccc2)CCC1,"[-0.470058, 0.475046, -0.251167, 0.200104, -0.172192, -0.086773, -0.10738, -0.086139, -0.172836, 0.532362, -0.486334, -0.218667, 0.120459, -0.395167, -0.151162, -0.163359, 0.048565, 0.053159, -0.146311, -0.089584, -0.110027, -0.090976, -0.1303, -0.032294, -0.160606, -0.041812, 0.1275, 0.108334, 0.106153, 0.109447, 0.131372, 0.13099, 0.141484, 0.134712, 0.124527, 0.062702, 0.108737, 0.104868, 0.104564, 0.104991, 0.093303, 0.064143, 0.081664, 0.090136, 0.074551, 0.064336, 0.064936]"
NC(c1cc(F)ccc1I)C(F)(F)F,"[-0.652663, -0.004609, 0.06135, -0.26484, 0.313096, -0.159701, -0.204987, -0.080865, 0.00527, -0.093418, 0.733228, -0.257775, -0.247213, -0.243053, 0.29817, 0.299582, 0.083764, 0.147497, 0.146765, 0.120405]"
O=C(Nc1ccccc1)OCC1COC(=O)N1c1ccccc1,"[-0.56526, 0.72417, -0.460396, 0.256252, -0.211942, -0.080115, -0.132036, -0.075617, -0.207155, -0.329745, 0.013569, 0.066793, 0.022819, -0.301966, 0.664516, -0.55996, -0.254138, 0.210093, -0.190075, -0.072376, -0.1258, -0.078244, -0.20691, 0.323985, 0.117648, 0.106316, 0.104417, 0.107452, 0.128481, 0.083219, 0.090746, 0.077388, 0.096068, 0.092546, 0.129556, 0.107512, 0.10477, 0.107919, 0.115498]"
CCCc1c(Br)nnn1CCC(=O)O,"[-0.327377, -0.065329, -0.177271, 0.070695, 0.044174, -0.053609, -0.261408, -0.140712, 0.093283, -0.029954, -0.335756, 0.7018, -0.526882, -0.560626, 0.10631, 0.099331, 0.098069, 0.068569, 0.07607, 0.09853, 0.104875, 0.110004, 0.099403, 0.141584, 0.139059, 0.427168]"
COc1ccc(N(CCc2ccccc2)C(=O)CC#N)cc1,"[-0.135668, -0.215502, 0.260168, -0.204052, -0.133613, 0.149588, -0.212772, -0.028751, -0.204985, 0.1092, -0.157639, -0.092401, -0.11172, -0.092441, -0.15869, 0.525111, -0.536931, -0.288173, 0.361641, -0.46768, -0.145096, -0.232376, 0.098509, 0.095927, 0.112219, 0.131303, 0.128134, 0.076492, 0.088483, 0.098194, 0.090886, 0.110329, 0.10409, 0.104791, 0.102353, 0.106071, 0.154324, 0.163201, 0.126726, 0.120753]"
CN1CN(Cn2nnc3ccccc23)c2ccccc21,"[-0.22257, -0.168498, 0.06913, -0.2096, 0.055951, 0.03744, -0.108222, -0.264502, 0.107625, -0.132454, -0.111608, -0.079345, -0.161696, 0.070104, 0.090055, -0.175999, -0.115892, -0.115816, -0.188293, 0.101929, 0.104707, 0.082059, 0.112083, 0.059653, 0.07957, 0.086691, 0.097568, 0.12901, 0.111009, 0.111749, 0.116582, 0.103289, 0.103327, 0.104001, 0.120962]"
Cc1cnc(-c2n[nH]c3cccc(Br)c23)o1,"[-0.403596, 0.267213, -0.133366, -0.407809, 0.325431, 0.04564, -0.231457, -0.147589, 0.173907, -0.189706, -0.06068, -0.16619, 0.09411, -0.100052, -0.097053, -0.222223, 0.133307, 0.140994, 0.14406, 0.14146, 0.321339, 0.13214, 0.115653, 0.124467]"
Cc1nc(-c2ncc(F)cc2F)sc1C(=O)O,"[-0.393347, 0.320753, -0.377792, 0.152621, 0.043749, -0.265467, -0.053379, 0.294134, -0.139145, -0.297857, 0.26509, -0.130313, 0.098049, -0.252736, 0.673233, -0.550625, -0.549706, 0.13926, 0.139827, 0.137725, 0.130644, 0.188864, 0.426417]"
CCC(=O)OC1=CN(Cc2ccccc2)S(=O)(=O)c2ccccc21,"[-0.305316, -0.234671, 0.636095, -0.522768, -0.286637, 0.075298, -0.043577, -0.207543, -0.048676, 0.069682, -0.137718, -0.092544, -0.101644, -0.091618, -0.153241, 1.13296, -0.565686, -0.561758, -0.150613, -0.075656, -0.106065, -0.062019, -0.12505, 0.049089, 0.106891, 0.107919, 0.108818, 0.123172, 0.114515, 0.131739, 0.098178, 0.107845, 0.116152, 0.107237, 0.104214, 0.103061, 0.107906, 0.125726, 0.117613, 0.114213, 0.114478]"
COc1ccc(CC(C)(CN)c2cccs2)cc1OC,"[-0.129782, -0.2351, 0.13592, -0.187906, -0.148686, 0.111321, -0.222442, 0.146876, -0.382562, 0.025656, -0.681036, -0.007783, -0.178644, -0.118846, -0.207575, 0.068182, -0.245118, 0.148497, -0.236273, -0.129098, 0.090806, 0.08729, 0.102034, 0.125534, 0.101762, 0.088692, 0.092401, 0.117248, 0.105578, 0.107912, 0.064035, 0.035661, 0.283627, 0.271494, 0.121569, 0.119345, 0.148342, 0.129984, 0.100114, 0.090803, 0.09017]"
O=C(O)c1cc(S(=O)(=O)Nc2ccncc2)c(Br)o1,"[-0.496578, 0.602822, -0.522529, 0.046867, -0.148941, -0.236898, 1.207098, -0.553551, -0.532931, -0.540869, 0.31346, -0.2686, 0.118472, -0.385552, 0.10897, -0.263245, 0.244089, 0.03613, -0.10664, 0.419942, 0.177104, 0.337586, 0.135474, 0.087095, 0.090843, 0.130383]"
O=C(Cn1nc2ncccn2c1=O)NCC1CCCO1,"[-0.555858, 0.5462, -0.16323, -0.054224, -0.410371, 0.416355, -0.391646, 0.179058, -0.24562, 0.128481, -0.19149, 0.558846, -0.536379, -0.396982, -0.057951, 0.180527, -0.190127, -0.152098, 0.070418, -0.320139, 0.126089, 0.131286, 0.102027, 0.141419, 0.132062, 0.30166, 0.086049, 0.077258, 0.046996, 0.08756, 0.090859, 0.077677, 0.081986, 0.043169, 0.060133]"
Cc1c(C)n(C2CCCCC2)c2ncn(Cc3ccco3)c(=N)c12,"[-0.337036, 0.000929, 0.1131, -0.380444, -0.109433, 0.135055, -0.186454, -0.114651, -0.124574, -0.118811, -0.179992, 0.246746, -0.456081, 0.195332, -0.106051, -0.096421, 0.18109, -0.256113, -0.207073, 0.020324, -0.147005, 0.420213, -0.762968, -0.251333, 0.112507, 0.114112, 0.113688, 0.12128, 0.12458, 0.128921, 0.062661, 0.079838, 0.081876, 0.069314, 0.067849, 0.066681, 0.067828, 0.06652, 0.067969, 0.085532, 0.075375, 0.086334, 0.104655, 0.115616, 0.152735, 0.141633, 0.115364, 0.298784]"
C=CCc1cc(OC)c(OC)cc1[C@@H](C)N(C)C,"[-0.374338, -0.004342, -0.172416, 0.070539, -0.280987, 0.1395, -0.188934, -0.130913, 0.148097, -0.203904, -0.129166, -0.259778, 0.00171, 0.1336, -0.380881, -0.141045, -0.230681, -0.224539, 0.128245, 0.134835, 0.083439, 0.075844, 0.093, 0.114332, 0.09618, 0.097575, 0.107315, 0.093495, 0.090167, 0.089713, 0.121203, 0.02834, 0.11544, 0.115911, 0.106537, 0.099903, 0.099165, 0.072878, 0.093494, 0.073875, 0.097592]"
CC(C)(C)OC(=O)N1CCC2(Cc3ccccc3N2)C1,"[-0.424556, 0.456384, -0.435598, -0.436081, -0.367264, 0.664931, -0.601355, -0.224142, 0.000933, -0.226564, 0.277057, -0.228429, 0.016462, -0.144659, -0.149834, -0.093932, -0.225824, 0.192623, -0.457624, -0.088219, 0.121239, 0.120781, 0.120793, 0.120681, 0.120999, 0.127022, 0.121903, 0.126304, 0.127862, 0.06688, 0.064036, 0.098983, 0.091919, 0.100316, 0.101047, 0.107654, 0.096001, 0.101151, 0.11813, 0.282167, 0.08626, 0.073564]"
CCS(=O)c1scc(-c2ccc(Cl)cc2)c1C#N,"[-0.313088, -0.194601, 0.58788, -0.592174, -0.161487, 0.211144, -0.230681, 0.045636, 0.055208, -0.107327, -0.147173, 0.15813, -0.139342, -0.156707, -0.112101, -0.036063, 0.275477, -0.422496, 0.125863, 0.11785, 0.112182, 0.114262, 0.12835, 0.174692, 0.120081, 0.13307, 0.134841, 0.118575]"
CC(C)CN1C(=O)c2ccccc2NC1c1nc2c(s1)CCC2,"[-0.362603, 0.103663, -0.370123, -0.04078, -0.225796, 0.481209, -0.549952, -0.160056, -0.069396, -0.144384, -0.05316, -0.212702, 0.228191, -0.433808, 0.213478, 0.085981, -0.393443, 0.170949, -0.058352, 0.037958, -0.136372, -0.104903, -0.177021, 0.103726, 0.10322, 0.105177, 0.045635, 0.105646, 0.097928, 0.104221, 0.085407, 0.079972, 0.115023, 0.106733, 0.102994, 0.121863, 0.302317, 0.086501, 0.08652, 0.086383, 0.076219, 0.076181, 0.090311, 0.089449]"
OC12C3(C4(C)C(C(C)(C)CC(O)C4)CC1)CC(C(O)(C)CC3)C2,"[-0.573068, 0.323945, 0.023309, 0.133249, -0.38314, -0.069895, 0.211429, -0.385791, -0.381555, -0.271695, 0.27104, -0.585924, -0.249773, -0.142951, -0.218618, -0.199078, -0.054892, 0.36307, -0.599912, -0.433347, -0.196624, -0.155751, -0.257522, 0.36996, 0.108194, 0.104226, 0.109113, 0.058609, 0.101871, 0.105449, 0.103954, 0.10573, 0.100388, 0.107342, 0.080164, 0.083363, 0.018066, 0.367839, 0.093617, 0.081828, 0.072493, 0.069374, 0.073294, 0.083542, 0.080775, 0.080711, 0.058496, 0.375437, 0.112109, 0.117383, 0.118689, 0.085146, 0.084624, 0.08294, 0.071485, 0.081331, 0.085952]"
Cc1nccn1CC(O)Cn1c2c(c3cccc(Cl)c13)CCCC2,"[-0.415728, 0.32407, -0.479027, -0.04431, -0.133067, -0.040665, -0.072495, 0.200529, -0.556688, -0.110398, -0.075182, 0.091005, -0.08529, -0.015028, -0.130738, -0.106965, -0.177674, 0.074396, -0.112787, 0.046444, -0.132664, -0.12129, -0.11508, -0.182195, 0.129874, 0.147483, 0.133621, 0.109773, 0.10693, 0.092037, 0.104055, 0.022841, 0.379899, 0.080436, 0.100038, 0.105018, 0.106832, 0.121434, 0.074785, 0.081611, 0.071833, 0.070959, 0.073645, 0.077042, 0.085193, 0.095487]"
CC(C)(C)n1cc2c(n1)C(=O)CC1(CCNCC1)O2,"[-0.416757, 0.329249, -0.411773, -0.409778, 0.150657, -0.229129, 0.171875, -0.096737, -0.274711, 0.462398, -0.490235, -0.353552, 0.329231, -0.250163, 0.026362, -0.446872, 0.025154, -0.257919, -0.276766, 0.135935, 0.122757, 0.122938, 0.127425, 0.122304, 0.123593, 0.122652, 0.122366, 0.127002, 0.150122, 0.134111, 0.131759, 0.102261, 0.089352, 0.0663, 0.064751, 0.23634, 0.068257, 0.056079, 0.096737, 0.096425]"
CCCCNC(=O)N1CCN(Cc2sc3ccccc3c2C)CC1,"[-0.330938, -0.072033, -0.156448, 0.045248, -0.461176, 0.610833, -0.623551, -0.250309, -0.041489, -0.056922, -0.208291, -0.054284, -0.03417, -0.039734, 0.012875, -0.134765, -0.103645, -0.112299, -0.131084, 0.005135, 0.041003, -0.345696, -0.046535, -0.033315, 0.096665, 0.097662, 0.09842, 0.067357, 0.060403, 0.074852, 0.080041, 0.051715, 0.07406, 0.290682, 0.063406, 0.09999, 0.083067, 0.066157, 0.06698, 0.089209, 0.117223, 0.105709, 0.102988, 0.104909, 0.118688, 0.113445, 0.119658, 0.057889, 0.077929, 0.073948, 0.068537]"
O=C(O)c1ccccc1CC(CCCS)C(=O)O,"[-0.540109, 0.656454, -0.54731, -0.118777, -0.087251, -0.103698, -0.068002, -0.153331, 0.119018, -0.204432, -0.099807, -0.146094, -0.127299, -0.090199, -0.262562, 0.67065, -0.561763, -0.551776, 0.419758, 0.11343, 0.111514, 0.107923, 0.114963, 0.095265, 0.104103, 0.08026, 0.074179, 0.090242, 0.075229, 0.081104, 0.097603, 0.092843, 0.14074, 0.417128]"
O=c1n(C2OC(CO)C(NC(=O)C)C=C2)cc(C)c(=O)[nH]1,"[-0.586933, 0.648787, -0.209835, 0.291036, -0.326921, 0.106757, 0.065146, -0.540591, 0.098131, -0.466569, 0.634878, -0.586872, -0.483366, -0.133356, -0.202258, 0.034303, -0.082921, -0.340289, 0.542485, -0.53869, -0.477214, 0.073371, 0.060041, 0.084324, 0.05, 0.352606, 0.073885, 0.307536, 0.151549, 0.158033, 0.154148, 0.123389, 0.137611, 0.11799, 0.122255, 0.121831, 0.120372, 0.345349]"
Cc1ccc(NC(=O)n2cccn2)cc1NC(=O)n1cccn1,"[-0.366241, 0.073467, -0.125108, -0.192002, 0.256944, -0.444993, 0.628218, -0.503206, 0.011252, -0.066929, -0.227209, 0.01152, -0.293683, -0.286074, 0.191551, -0.447056, 0.623687, -0.507322, 0.015953, -0.060529, -0.231433, 0.011741, -0.293928, 0.119687, 0.114153, 0.131582, 0.118413, 0.13592, 0.328819, 0.13882, 0.1452, 0.125442, 0.138551, 0.319355, 0.13344, 0.147109, 0.124889]"
CCCN(CCC)C1CCc2ccc3[nH]cc(SC)c3c2C1,"[-0.321671, -0.106877, -0.039061, -0.251063, -0.027234, -0.103345, -0.32741, 0.121958, -0.173758, -0.151069, 0.027269, -0.159484, -0.210834, 0.160278, -0.272788, -0.033291, -0.088794, -0.082676, -0.344598, -0.076181, 0.040841, -0.21466, 0.096958, 0.098866, 0.097926, 0.068295, 0.068016, 0.056249, 0.06385, 0.059459, 0.056052, 0.063756, 0.067488, 0.096206, 0.094639, 0.09697, 0.025521, 0.084276, 0.075698, 0.07477, 0.080964, 0.103334, 0.121426, 0.314786, 0.118782, 0.127097, 0.123349, 0.14114, 0.083329, 0.075242]"
O=C(C(C)(C)C)CC1(O)OC(O)(CC(=O)C(C)(C)C)C=C1O,"[-0.449802, 0.478182, 0.154514, -0.3784, -0.376508, -0.379447, -0.390421, 0.472617, -0.592196, -0.434753, 0.579517, -0.596254, -0.393973, 0.469079, -0.473988, 0.156129, -0.380344, -0.37548, -0.375052, -0.436281, 0.232451, -0.445184, 0.116713, 0.122531, 0.111418, 0.118185, 0.110908, 0.120651, 0.112281, 0.109637, 0.112029, 0.148498, 0.123367, 0.382809, 0.405823, 0.114472, 0.137162, 0.105802, 0.117581, 0.118635, 0.111448, 0.106384, 0.108143, 0.107758, 0.120647, 0.116268, 0.167389, 0.409059]"
O=C(OC)[C@H]1[C@@H]2[C@@H](c3c(cc(O)cc3)C1)CC[C@]1(C)[C@@H](O)CC[C@@H]21,"[-0.508947, 0.592193, -0.261296, -0.128938, -0.139609, -0.032858, -0.039482, -0.012969, 0.083644, -0.285443, 0.325022, -0.518167, -0.276162, -0.10519, -0.179962, -0.144055, -0.177233, 0.102768, -0.369624, 0.206409, -0.571166, -0.20583, -0.150247, -0.055181, 0.110073, 0.100074, 0.102039, 0.097743, 0.066336, 0.067648, 0.129184, 0.404333, 0.124662, 0.099699, 0.09021, 0.095613, 0.069467, 0.071923, 0.071367, 0.074437, 0.10133, 0.109069, 0.113456, 0.021642, 0.37644, 0.080899, 0.074119, 0.06932, 0.070629, 0.060613]"
O=C1c2ccccc2OC23Oc4ccccc4C(=O)N2CCCN13,"[-0.536183, 0.527209, -0.178223, -0.058918, -0.127576, -0.047234, -0.207258, 0.283257, -0.343607, 0.624881, -0.340156, 0.278337, -0.202747, -0.047732, -0.128739, -0.060571, -0.172539, 0.522024, -0.534956, -0.299971, 0.011144, -0.170913, 0.011181, -0.302367, 0.117943, 0.111689, 0.108014, 0.142225, 0.137387, 0.111437, 0.110279, 0.119238, 0.103542, 0.075092, 0.092867, 0.092534, 0.103056, 0.076356]"
S1C(n2c3ncnc(NC)c3nc2)C(O)C(O)C1C(=O)NCC,"[-0.133026, 0.067359, -0.112615, 0.275914, -0.478904, 0.276657, -0.512481, 0.360941, -0.312225, -0.165068, -0.040634, -0.380814, 0.120325, 0.160767, -0.545721, 0.163355, -0.553092, -0.186437, 0.545627, -0.574195, -0.416943, 0.08334, -0.359132, 0.118004, 0.078585, 0.307905, 0.112109, 0.097478, 0.097166, 0.118024, 0.065603, 0.387101, 0.063286, 0.385506, 0.103994, 0.31286, 0.055364, 0.067188, 0.112064, 0.113915, 0.120849]"
CCC(OC1CCCC1)C(=O)NCc1c(C)c(C)n[nH]c1=O,"[-0.317243, -0.140134, 0.068693, -0.318758, 0.224488, -0.189112, -0.116646, -0.115283, -0.198976, 0.497549, -0.550479, -0.421928, 0.01063, -0.111081, 0.09379, -0.364601, 0.191392, -0.392581, -0.234655, -0.202564, 0.472164, -0.57857, 0.10294, 0.106172, 0.101251, 0.087239, 0.075993, 0.068297, 0.031614, 0.080965, 0.074872, 0.060025, 0.061079, 0.061395, 0.061607, 0.071858, 0.083003, 0.308186, 0.082307, 0.084444, 0.139865, 0.115062, 0.134717, 0.127668, 0.131767, 0.128926, 0.312653]"
CC(C)(C)C1CC(C(=O)Nc2ccccc2)C(=O)O1,"[-0.389446, 0.204171, -0.383276, -0.386659, 0.164787, -0.19795, -0.23952, 0.569863, -0.557148, -0.441788, 0.218343, -0.182964, -0.077432, -0.112568, -0.076689, -0.181877, 0.620124, -0.534217, -0.290157, 0.113862, 0.114564, 0.108599, 0.115888, 0.106131, 0.107065, 0.110945, 0.113077, 0.104376, 0.051758, 0.103894, 0.1014, 0.123412, 0.329865, 0.11856, 0.107884, 0.107863, 0.109152, 0.126105]"
CCc1cccc2c3c(n(C)c12)C(CC)(CC(=O)O)OCC3,"[-0.324285, -0.115695, 0.036343, -0.187973, -0.137657, -0.153197, -0.041172, -0.077017, -0.016094, 0.000991, -0.225513, 0.035254, 0.283037, -0.175903, -0.32126, -0.370692, 0.733176, -0.591824, -0.562697, -0.3267, 0.071106, -0.173494, 0.105298, 0.098212, 0.104513, 0.083985, 0.073897, 0.105451, 0.104434, 0.107351, 0.113632, 0.115729, 0.114887, 0.086831, 0.089156, 0.106242, 0.104638, 0.113325, 0.138587, 0.137422, 0.43116, 0.074397, 0.052508, 0.095437, 0.084172]"
CC(C)c1c(C(=O)O)c(Br)c2n1CCCC2,"[-0.353425, 0.06046, -0.358464, 0.116315, -0.265054, 0.671423, -0.581644, -0.544186, -0.050525, -0.095001, 0.076067, -0.023695, -0.019605, -0.149859, -0.117559, -0.169795, 0.108112, 0.097105, 0.111811, 0.084578, 0.096688, 0.108105, 0.11174, 0.41495, 0.075181, 0.083105, 0.084899, 0.090734, 0.076324, 0.081988, 0.088382, 0.090845]"
Oc1c(C#N)cc(CN(n2cnnc2)c2ccc(C#N)cc2)cc1,"[-0.470345, 0.322693, -0.061671, 0.298516, -0.444838, -0.132343, 0.040083, -0.099788, -0.078288, 0.045555, 0.049991, -0.248715, -0.258947, 0.056319, 0.167148, -0.184871, -0.080637, 0.024944, 0.271822, -0.450686, -0.073777, -0.178537, -0.074469, -0.240654, 0.411514, 0.130336, 0.104368, 0.090849, 0.145004, 0.143669, 0.128821, 0.131323, 0.127965, 0.126565, 0.117922, 0.143158]"
CN1CC([N+](=O)[O-])=C2N(CC3COCO3)CCN2C1,"[-0.224587, -0.183392, -0.058618, -0.200986, 0.575895, -0.501533, -0.503875, 0.268885, -0.088027, -0.119837, 0.151377, -0.0037, -0.312583, 0.224427, -0.317302, -0.047581, -0.039219, -0.161107, 0.059593, 0.111409, 0.102021, 0.080454, 0.07224, 0.100857, 0.113878, 0.096651, 0.057215, 0.077664, 0.065215, 0.063971, 0.034103, 0.093268, 0.089744, 0.092722, 0.082452, 0.064189, 0.084117]"
[P@@]1(O)(=Nc2c(OC)cccc2)OC[C@]([N+]([O-])=O)(C)CO1,"[1.338184, -0.638454, -0.76056, 0.196245, 0.16078, -0.225192, -0.112101, -0.211255, -0.124624, -0.118916, -0.208786, -0.413336, 0.009753, 0.099488, 0.560466, -0.359923, -0.361262, -0.399142, 0.012834, -0.417611, 0.437941, 0.084073, 0.083978, 0.091512, 0.116084, 0.097808, 0.098248, 0.109273, 0.095025, 0.112977, 0.148247, 0.149244, 0.145977, 0.11194, 0.091086]"
NC1(C(=O)O)COc2ccc(Br)cc2C1,"[-0.720662, 0.144912, 0.62768, -0.541613, -0.51063, -0.027648, -0.236204, 0.197467, -0.183286, -0.134432, 0.093546, -0.155041, -0.175127, 0.012459, -0.213418, 0.305421, 0.310043, 0.422526, 0.081434, 0.094239, 0.134354, 0.124918, 0.130399, 0.110069, 0.108594]"
CCCCN(C)C=Nc1c(C#N)cnn1-c1ccc(C)cc1,"[-0.327836, -0.07083, -0.154539, -0.044928, -0.028339, -0.215658, 0.215324, -0.450676, 0.258441, -0.189854, 0.305829, -0.490877, -0.001124, -0.311694, 0.068793, 0.15159, -0.160513, -0.147809, 0.155105, -0.379285, -0.152015, -0.164506, 0.103358, 0.096865, 0.100591, 0.064374, 0.067371, 0.081732, 0.077394, 0.080568, 0.083406, 0.117774, 0.10913, 0.115504, 0.086373, 0.134246, 0.119306, 0.114051, 0.117336, 0.118706, 0.119123, 0.110117, 0.118076]"
COC(=O)[C@@H](N)[C@@]12C[C@@H]3C[C@@H](C[C@@](Br)(C3)C1)C2,"[-0.125242, -0.251318, 0.548416, -0.533992, 0.015923, -0.666668, 0.128686, -0.22658, 0.051222, -0.195529, 0.054567, -0.232774, 0.249166, -0.28153, -0.230015, -0.244807, -0.217249, 0.102698, 0.105661, 0.111751, 0.081339, 0.280644, 0.291512, 0.085482, 0.080239, 0.060273, 0.078387, 0.078136, 0.058621, 0.095743, 0.095694, 0.092347, 0.094911, 0.092719, 0.099516, 0.087012, 0.085041]"
Cc1nnc(NC(=O)C23CCC(=O)N2c2ccccc2C(=O)N3)s1,"[-0.388498, 0.220934, -0.24687, -0.306629, 0.299822, -0.377827, 0.449348, -0.467045, 0.245339, -0.193235, -0.253944, 0.549175, -0.517791, -0.238507, 0.199556, -0.171694, -0.046455, -0.116113, -0.065932, -0.145327, 0.553671, -0.551355, -0.491131, -0.004677, 0.141214, 0.141885, 0.148814, 0.328289, 0.119016, 0.116503, 0.134576, 0.132525, 0.131973, 0.110977, 0.114441, 0.119477, 0.325494]"
Cc1c(Cl)c(C(O)c2cccs2)cc2c1NC(=O)C2C,"[-0.351194, 0.014645, 0.049091, -0.090997, -0.060049, 0.207075, -0.538546, -0.056025, -0.173109, -0.113247, -0.198923, 0.05412, -0.156955, -0.016635, 0.132389, -0.409774, 0.551081, -0.549886, -0.063253, -0.337428, 0.122768, 0.123402, 0.122334, 0.075782, 0.359178, 0.126453, 0.124863, 0.15014, 0.119751, 0.323148, 0.110616, 0.115212, 0.116169, 0.117804]"
NCc1ccccc1Sc1ccccc1CN1CCOCC1,"[-0.678677, 0.036404, 0.053454, -0.133124, -0.09806, -0.101647, -0.13292, 0.005909, -0.112974, 0.02865, -0.133856, -0.093307, -0.10958, -0.142021, 0.043652, -0.080482, -0.161368, -0.077184, 0.048246, -0.293395, 0.049462, -0.075599, 0.284665, 0.286458, 0.040181, 0.070479, 0.098578, 0.104525, 0.105283, 0.109306, 0.108491, 0.106594, 0.102606, 0.107968, 0.073405, 0.064113, 0.066002, 0.076631, 0.064141, 0.041353, 0.040182, 0.066981, 0.064722, 0.075752]"
S(=O)(=O)(O/C=C1\C(=O)O[C@H]2[C@H]1CCCC2)C(F)(F)F,"[1.036163, -0.478985, -0.474206, -0.294381, 0.121663, -0.148933, 0.580427, -0.499645, -0.309109, 0.185681, -0.058773, -0.154506, -0.125516, -0.118905, -0.19705, 0.601257, -0.206189, -0.186452, -0.181963, 0.118968, 0.051837, 0.092837, 0.08066, 0.082789, 0.076187, 0.072056, 0.071075, 0.077837, 0.092266, 0.092911]"
O=C(N1C=Cc2c(cccc2)C1(C#N)C=O)c1ccccc1,"[-0.475201, 0.483972, -0.173473, 0.01705, -0.2317, 0.093926, -0.019235, -0.116433, -0.091875, -0.078426, -0.139796, 0.106549, 0.253356, -0.400098, 0.298984, -0.36755, -0.036526, -0.110125, -0.082891, -0.08531, -0.087669, -0.108292, 0.106511, 0.132514, 0.118986, 0.114131, 0.107133, 0.117409, 0.086449, 0.119048, 0.11224, 0.10745, 0.113407, 0.115485]"
OC1(C#CCN2CCOCC2)c2ccccc2-c2ccccc21,"[-0.564912, 0.340467, -0.169975, -0.070541, 0.003978, -0.206303, -0.078993, 0.030271, -0.298581, 0.031335, -0.085926, -0.043388, -0.110321, -0.103328, -0.094879, -0.131122, 0.024586, 0.021784, -0.130324, -0.097067, -0.101197, -0.11131, -0.039185, 0.391399, 0.096396, 0.066885, 0.074246, 0.079533, 0.049115, 0.076359, 0.045565, 0.076328, 0.082991, 0.07663, 0.113531, 0.106764, 0.105416, 0.109621, 0.109452, 0.105818, 0.105975, 0.112909]"
CC1(NC(=O)OC(C)(C)C)CCN(C(=O)OCc2ccccc2)C1,"[-0.423549, 0.326511, -0.543877, 0.735918, -0.579357, -0.38636, 0.456017, -0.437285, -0.424747, -0.438876, -0.2243, -0.007606, -0.21043, 0.64467, -0.602466, -0.307202, 0.03634, 0.068588, -0.152663, -0.094351, -0.10539, -0.096083, -0.141488, -0.099106, 0.119146, 0.123498, 0.125477, 0.314889, 0.124696, 0.124543, 0.121294, 0.120792, 0.119731, 0.121784, 0.123615, 0.121764, 0.12479, 0.10195, 0.097188, 0.066857, 0.077649, 0.082435, 0.081827, 0.108722, 0.103443, 0.100662, 0.104444, 0.110947, 0.081171, 0.103779]"
S1C(=N[C@@]23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)N(C)C(=O)C1,"[-0.097343, 0.279906, -0.444131, 0.285266, -0.232699, 0.050708, -0.192279, 0.046836, -0.232878, -0.194406, 0.052283, -0.232695, -0.191882, -0.131194, -0.200369, 0.539696, -0.532589, -0.280609, 0.074249, 0.086442, 0.046721, 0.06975, 0.071431, 0.044406, 0.081113, 0.080964, 0.071734, 0.070293, 0.046244, 0.086315, 0.073779, 0.072524, 0.069989, 0.112826, 0.123594, 0.113038, 0.157009, 0.155958]"
C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(COC1=O)C2,"[-0.371764, 0.060787, -0.162353, -0.165992, -0.066232, 0.082103, -0.178316, -0.165834, -0.05237, 0.137363, -0.390513, -0.182742, -0.121148, -0.163563, 0.033851, -0.375746, 0.641911, -0.546307, -0.54673, 0.031797, -0.285937, 0.572016, -0.550006, -0.232444, 0.114805, 0.113175, 0.114728, 0.088307, 0.088734, 0.08444, 0.079371, 0.053429, 0.077648, 0.076051, 0.082585, 0.080858, 0.059791, 0.108963, 0.118046, 0.108328, 0.070569, 0.078103, 0.077583, 0.065348, 0.075984, 0.079544, 0.117276, 0.11735, 0.123376, 0.415704, 0.07143, 0.071722, 0.092381, 0.092539]"
O=C(CCCP(=O)(O)O)C(F)(F)P(=O)(O)O,"[-0.405765, 0.428744, -0.259997, -0.046502, -0.436569, 1.392412, -0.855075, -0.697301, -0.698762, 0.13938, -0.161002, -0.165838, 1.2411, -0.749302, -0.668157, -0.651653, 0.135047, 0.149603, 0.090657, 0.087824, 0.154128, 0.1533, 0.457706, 0.459224, 0.478688, 0.428107]"
CC1CC2CC(=O)CC2C(C)N1Cc1ccccc1,"[-0.377874, 0.165596, -0.215827, 0.017348, -0.305135, 0.540162, -0.511405, -0.305666, -0.037156, 0.128681, -0.395669, -0.250302, -0.061717, 0.090157, -0.157408, -0.098114, -0.11882, -0.098157, -0.139842, 0.111092, 0.111044, 0.101694, 0.019497, 0.083096, 0.084988, 0.057851, 0.125791, 0.118199, 0.122337, 0.121151, 0.061179, 0.043448, 0.113597, 0.113823, 0.107181, 0.057754, 0.079656, 0.101873, 0.099733, 0.099707, 0.100155, 0.096302]"
Clc1cc(Cl)cc(Cc2c(OCC)n(CCO)nc2C)c1,"[-0.127304, 0.187369, -0.246166, 0.188617, -0.130724, -0.238805, 0.160859, -0.151877, -0.201464, 0.225485, -0.270343, 0.125364, -0.38294, 0.066214, -0.081842, 0.101024, -0.538952, -0.415848, 0.207503, -0.372379, -0.229434, 0.147252, 0.128808, 0.091827, 0.102622, 0.046593, 0.071227, 0.122061, 0.118512, 0.107857, 0.095897, 0.095089, 0.07719, 0.046501, 0.376823, 0.131318, 0.121376, 0.121613, 0.123076]"
Cc1cccnc1-c1noc(C(C)c2nc(-c3ncccc3C)no2)n1,"[-0.372259, 0.109373, -0.107474, -0.131059, 0.091032, -0.346899, 0.109583, 0.285694, -0.242752, -0.088317, 0.384004, -0.099944, -0.336633, 0.396105, -0.471491, 0.291317, 0.110205, -0.342648, 0.087355, -0.132254, -0.102561, 0.102818, -0.3712, -0.250933, -0.084988, -0.453656, 0.124786, 0.128669, 0.13047, 0.120996, 0.121717, 0.089005, 0.145064, 0.130969, 0.132348, 0.127604, 0.092562, 0.122402, 0.120127, 0.127352, 0.12698, 0.126528]"
S=c1n(CC)c(=O)n(CC)c2[nH]c(-c3ccccc3)nc12,"[-0.444183, 0.218122, -0.163384, 0.038912, -0.348346, 0.576423, -0.552763, -0.197962, 0.045177, -0.35718, 0.262116, -0.360373, 0.299843, 0.001864, -0.131141, -0.091939, -0.091089, -0.089129, -0.10265, -0.400356, -0.015399, 0.075548, 0.08633, 0.108687, 0.120707, 0.110624, 0.097375, 0.079744, 0.108935, 0.122234, 0.125323, 0.329202, 0.103466, 0.106433, 0.104346, 0.109372, 0.11511]"
CCN(CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O)c1ccccc1C,"[-0.344173, 0.015992, -0.186728, -0.154181, 0.468733, -0.480447, -0.441067, 0.468456, -0.60902, -0.254015, 0.108492, -0.228654, -0.264138, 0.658471, -0.568046, -0.495861, 0.570711, -0.545851, 0.119769, -0.175206, -0.106684, -0.120196, -0.159407, 0.082222, -0.362567, 0.10751, 0.106161, 0.097362, 0.035258, 0.070009, 0.103899, 0.097133, 0.33749, 0.34641, 0.080527, 0.129364, 0.135756, 0.131676, 0.125398, 0.345264, 0.110764, 0.101765, 0.099911, 0.103664, 0.114885, 0.109363, 0.113827]"
NCC(=O)c1cc(Cl)cc(I)c1,"[-0.667, -0.065515, 0.416685, -0.454332, -0.000406, -0.154169, 0.17224, -0.114779, -0.166401, 0.083248, -0.076359, -0.146426, 0.283072, 0.291394, 0.102021, 0.102613, 0.134507, 0.141959, 0.117648]"
CC(C)C(Cn1c(=O)[nH]c2ccccc2c1=O)N1CCN(C)CC1,"[-0.366961, 0.084497, -0.361196, 0.056326, -0.07472, -0.229304, 0.633223, -0.577959, -0.440945, 0.250098, -0.213788, -0.044622, -0.130488, -0.063432, -0.16345, 0.497095, -0.502657, -0.222954, -0.059243, -0.053436, -0.187995, -0.227648, -0.050571, -0.070084, 0.097937, 0.099524, 0.104744, 0.052161, 0.105207, 0.106983, 0.105877, 0.036314, 0.093001, 0.101194, 0.346528, 0.130884, 0.111186, 0.112372, 0.117761, 0.076436, 0.050812, 0.074167, 0.062252, 0.097142, 0.096399, 0.070897, 0.075392, 0.061883, 0.05289, 0.080271]"
O=C(O)C(O)CC1NCCc2c(F)cc(F)c(F)c21,"[-0.542194, 0.622232, -0.554357, 0.123773, -0.533668, -0.253595, 0.151161, -0.450728, 0.018998, -0.18508, -0.046109, 0.252285, -0.147793, -0.341943, 0.202329, -0.130372, 0.10108, -0.115762, -0.079482, 0.430806, 0.084833, 0.376538, 0.102965, 0.104562, 0.056004, 0.244978, 0.071211, 0.075718, 0.091425, 0.095539, 0.174647]"
CN(C)c1cccc(-c2ccc(C#N)c(Cl)n2)c1F,"[-0.221862, -0.128715, -0.223646, 0.063986, -0.152185, -0.101343, -0.11187, -0.095098, 0.277169, -0.181469, -0.025299, -0.051638, 0.282841, -0.423453, 0.282323, -0.08429, -0.37708, 0.181172, -0.134753, 0.105242, 0.084992, 0.104846, 0.108647, 0.105931, 0.08359, 0.118542, 0.111475, 0.119948, 0.140814, 0.141181]"
C=CCSc1nnc2c(n1)OC(C)(C)N(C(C)=O)c1ccccc1-2,"[-0.313364, -0.020727, -0.145707, -0.051472, 0.316019, -0.267356, -0.112257, 0.003219, 0.403567, -0.431885, -0.286483, 0.498095, -0.455491, -0.440114, -0.331336, 0.608119, -0.47836, -0.52655, 0.140572, -0.161598, -0.079426, -0.092556, -0.105659, -0.021163, 0.139136, 0.135272, 0.099507, 0.11458, 0.111318, 0.147085, 0.133187, 0.148463, 0.146471, 0.1279, 0.136886, 0.153543, 0.151162, 0.150197, 0.126855, 0.110242, 0.113128, 0.106981]"
Cc1ccccc1NC(=O)C=c1[nH]c(=O)c(=CC(=O)O)s1,"[-0.377896, 0.060303, -0.15531, -0.126163, -0.103937, -0.207419, 0.179344, -0.401774, 0.584145, -0.549983, -0.399368, 0.236596, -0.380929, 0.549336, -0.518655, -0.009288, -0.283169, 0.695438, -0.554392, -0.552195, 0.041475, 0.124872, 0.133176, 0.124476, 0.112952, 0.108365, 0.111287, 0.123508, 0.311207, 0.168305, 0.349564, 0.161208, 0.44492]"
Cc1nocc1-c1nsc2oc(Br)cc12,"[-0.382303, 0.241665, -0.28219, -0.03162, 0.043302, -0.134199, 0.23573, -0.396876, 0.171018, 0.127624, -0.140988, 0.194024, -0.044327, -0.24051, -0.099055, 0.147044, 0.140165, 0.137529, 0.144938, 0.169028]"
S(C1=N[C@](c2ccccc2)(C)C(=O)N1Nc1ccccc1)C,"[-0.009108, 0.249878, -0.470627, 0.167379, 0.053727, -0.146026, -0.09175, -0.110919, -0.095451, -0.132737, -0.377247, 0.436571, -0.45825, -0.107039, -0.282797, 0.199383, -0.199717, -0.074386, -0.133051, -0.070188, -0.197415, -0.336811, 0.112604, 0.104922, 0.103744, 0.104171, 0.108341, 0.130179, 0.133295, 0.123235, 0.27509, 0.124619, 0.107026, 0.10469, 0.106926, 0.106358, 0.141074, 0.141914, 0.15839]"
CC(c1ccn(C)c1)N1CCN(CCCN)CC1,"[-0.391087, 0.141254, -0.025316, -0.25811, -0.127102, 0.096903, -0.228428, -0.171189, -0.205799, -0.055084, -0.042382, -0.222752, -0.032711, -0.174186, 0.078029, -0.692307, -0.044643, -0.044427, 0.109682, 0.105079, 0.110967, 0.048925, 0.125302, 0.113732, 0.108059, 0.104843, 0.121861, 0.115775, 0.045679, 0.05585, 0.068962, 0.062776, 0.040705, 0.064237, 0.073821, 0.073833, 0.026732, 0.054823, 0.27472, 0.273272, 0.048394, 0.071948, 0.06556, 0.0338]"
CCCCn1c(=O)[nH]c(O)c([C@H](C)NC=CC2=CCCCC2)c1=O,"[-0.326281, -0.068468, -0.151783, -0.008994, -0.248286, 0.644248, -0.586515, -0.466896, 0.488204, -0.473114, -0.388199, 0.221872, -0.392331, -0.386987, 0.041743, -0.257776, 0.08754, -0.177522, -0.113913, -0.1214, -0.115921, -0.158993, 0.506573, -0.540381, 0.099436, 0.099035, 0.097147, 0.064924, 0.063399, 0.076659, 0.077677, 0.085413, 0.080892, 0.350908, 0.355684, 0.051497, 0.116644, 0.129566, 0.117448, 0.27906, 0.089233, 0.111277, 0.087461, 0.070683, 0.072588, 0.067998, 0.063873, 0.066792, 0.06355, 0.075802, 0.078937]"
CCn1ccnc1C(NC)c1csc2ccccc12,"[-0.353925, 0.026824, -0.018618, -0.148368, -0.057608, -0.438887, 0.206761, 0.065478, -0.397872, -0.181254, -0.007167, -0.200604, 0.030675, 0.015006, -0.132858, -0.101376, -0.105282, -0.126201, 0.0139, 0.116165, 0.117331, 0.106905, 0.06704, 0.090646, 0.126542, 0.113909, 0.061876, 0.247231, 0.100145, 0.072412, 0.093396, 0.160306, 0.119803, 0.108921, 0.105911, 0.102836]"
O=S(=O)(NC1CC1)c1ccc(-c2cc(C(F)(F)F)on2)o1,"[-0.545445, 1.138884, -0.558831, -0.546551, 0.154591, -0.274379, -0.251329, 0.005611, -0.14996, -0.193548, 0.18774, 0.136497, -0.223585, 0.020581, 0.751255, -0.238358, -0.227834, -0.238675, -0.01783, -0.198374, -0.130623, 0.320748, 0.080242, 0.123786, 0.118343, 0.122232, 0.119455, 0.170759, 0.163699, 0.180897]"
O=C(OC)[C@@H]1c2c(oc3c(c(O)cc(CO)c3)c2=O)OC=C[C@@H]1O,"[-0.525153, 0.59553, -0.245358, -0.129072, -0.159033, -0.262352, 0.400396, -0.216014, 0.282461, -0.262281, 0.360899, -0.455937, -0.332738, 0.122541, 0.082833, -0.533149, -0.307536, 0.434812, -0.4757, -0.18196, 0.101746, -0.296911, 0.280274, -0.563562, 0.112676, 0.104443, 0.103421, 0.117008, 0.399255, 0.126968, 0.083548, 0.059835, 0.371086, 0.142713, 0.102687, 0.137424, 0.041087, 0.383112]"
COc1ccc(-c2cc(C3(O)CCCC3)on2)cc1,"[-0.131102, -0.212439, 0.269925, -0.210564, -0.08995, 0.009648, 0.178019, -0.326123, 0.15176, 0.303033, -0.582078, -0.197921, -0.119893, -0.107495, -0.217519, -0.075891, -0.277138, -0.093282, -0.24342, 0.097252, 0.110873, 0.09738, 0.132299, 0.110859, 0.160571, 0.380195, 0.104587, 0.087686, 0.064921, 0.072398, 0.06719, 0.068227, 0.086287, 0.09632, 0.111555, 0.12383]"
CCN(C)C(=O)Nc1ccccc1CN(CC)C(=O)OC(C)(C)C,"[-0.358179, 0.029368, -0.20336, -0.220229, 0.618658, -0.583266, -0.466336, 0.19434, -0.175576, -0.089114, -0.119276, -0.130119, -0.021265, -0.042967, -0.248343, 0.029849, -0.362761, 0.672034, -0.596322, -0.351121, 0.453052, -0.440535, -0.424145, -0.438623, 0.114035, 0.113911, 0.103747, 0.075508, 0.064776, 0.122812, 0.094098, 0.098957, 0.262889, 0.127955, 0.104687, 0.104302, 0.113362, 0.067562, 0.104948, 0.066752, 0.080807, 0.10175, 0.117894, 0.117858, 0.128564, 0.124023, 0.125388, 0.121698, 0.120683, 0.121994, 0.124953, 0.120092, 0.128232]"
O=C(NCn1nnc(-c2ccncc2)n1)c1ccccc1,"[-0.533136, 0.54623, -0.438195, 0.086596, 0.212922, -0.127723, -0.259903, 0.242241, 0.067789, -0.15852, 0.098868, -0.344259, 0.101444, -0.165431, -0.310204, -0.048387, -0.116684, -0.090463, -0.09003, -0.088369, -0.107476, 0.300312, 0.107012, 0.124823, 0.125241, 0.089686, 0.089004, 0.126366, 0.11194, 0.110005, 0.108847, 0.111497, 0.117958]"
COc1cc(C)cc(C)c1C(CN)C1CCN(C)CC1,"[-0.130088, -0.20144, 0.213965, -0.322163, 0.183277, -0.369455, -0.275287, 0.137688, -0.366733, -0.100353, -0.069629, 0.041845, -0.690322, 0.012501, -0.179632, -0.016677, -0.193151, -0.224663, -0.026325, -0.185917, 0.106113, 0.093873, 0.095525, 0.117153, 0.115475, 0.116185, 0.115933, 0.103549, 0.118748, 0.112985, 0.115626, 0.064346, 0.054227, 0.058211, 0.272301, 0.27969, 0.037244, 0.076077, 0.076026, 0.040314, 0.067005, 0.071763, 0.092938, 0.094533, 0.056884, 0.062949, 0.06969, 0.077198]"
CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1c(F)cccc12,"[-0.423551, 0.453992, -0.435742, -0.437524, -0.356448, 0.660364, -0.601277, -0.239863, -0.00858, -0.195982, 0.128077, -0.200534, -0.004256, -0.328156, 0.493554, -0.488766, -0.221948, 0.322142, -0.147134, -0.247886, -0.021735, -0.173948, 0.074247, 0.121247, 0.120883, 0.120117, 0.121952, 0.127642, 0.125359, 0.12075, 0.122425, 0.127986, 0.058169, 0.078561, 0.090998, 0.09685, 0.100124, 0.08731, 0.064896, 0.087888, 0.129887, 0.128866, 0.146539, 0.110441, 0.112068]"
CCCCOC(=O)C1C2CCC(C2)N1S(=O)(=O)c1ccccc1,"[-0.327278, -0.069534, -0.163674, 0.076347, -0.30269, 0.571091, -0.513509, -0.029814, -0.000575, -0.161254, -0.173301, 0.127941, -0.231705, -0.339134, 1.088976, -0.561388, -0.556742, -0.106208, -0.080622, -0.086095, -0.072919, -0.085856, -0.089301, 0.097956, 0.097115, 0.098304, 0.064821, 0.064425, 0.0822, 0.079811, 0.068809, 0.068799, 0.08067, 0.085502, 0.081861, 0.084112, 0.088278, 0.092335, 0.074214, 0.088743, 0.109311, 0.117905, 0.115076, 0.110508, 0.115405, 0.121083]"
ICCOCn1c(N)nc2c(=O)[nH]c(N)nc12,"[-0.141737, -0.158831, 0.068753, -0.29306, 0.165009, -0.170146, 0.485996, -0.677568, -0.507375, -0.105974, 0.522808, -0.578926, -0.474024, 0.609649, -0.685487, -0.58253, 0.273211, 0.128942, 0.132861, 0.06286, 0.067027, 0.080646, 0.066932, 0.321079, 0.346564, 0.344252, 0.345232, 0.353835]"
OC[C@]1(C)C=C2[C@@H](CO)[C@@H](CO)CC[C@H](C)[C@@H]2C1,"[-0.536989, 0.065423, 0.17722, -0.381815, -0.251999, 0.042286, -0.075305, 0.09922, -0.552398, -0.038932, 0.088294, -0.568937, -0.155652, -0.149436, 0.05578, -0.362541, -0.034321, -0.203431, 0.365967, 0.036858, 0.043785, 0.105067, 0.108978, 0.101029, 0.112735, 0.062358, 0.043578, 0.060353, 0.37537, 0.057362, 0.059901, 0.043475, 0.368184, 0.069623, 0.064837, 0.073242, 0.071142, 0.037752, 0.10542, 0.100822, 0.104282, 0.049059, 0.077211, 0.085144]"
Cc1cccc2c1C(CN)N(C)CC2N1CCc2ccccc2C1,"[-0.373845, 0.116603, -0.172373, -0.102975, -0.160233, 0.026664, -0.065037, 0.058503, 0.021259, -0.690303, -0.175608, -0.232353, -0.067804, 0.063164, -0.231104, -0.022543, -0.196532, 0.068718, -0.15341, -0.109301, -0.108642, -0.15134, 0.032469, -0.073133, 0.118167, 0.116991, 0.12033, 0.099398, 0.102422, 0.099293, 0.063882, 0.044519, 0.055146, 0.281637, 0.263956, 0.08143, 0.098821, 0.102385, 0.05814, 0.066679, 0.039317, 0.066936, 0.070036, 0.083387, 0.096576, 0.104216, 0.101149, 0.101146, 0.105999, 0.080245, 0.076949]"
O=C(c1nc2ccccc2[nH]c1=O)C(O)c1ccco1,"[-0.3843, 0.38603, 0.033424, -0.279204, 0.118512, -0.133549, -0.113483, -0.046837, -0.199238, 0.189641, -0.363135, 0.493778, -0.528454, 0.076548, -0.518699, 0.173851, -0.223083, -0.20255, 0.025252, -0.168821, 0.130649, 0.113888, 0.111768, 0.129683, 0.342662, 0.078169, 0.347221, 0.154919, 0.14244, 0.112917]"
O=c1[nH]c(N)nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N=[N+]=[N-])nc12,"[-0.552305, 0.533254, -0.482708, 0.615364, -0.700102, -0.56572, 0.295037, -0.201118, 0.248787, -0.326103, 0.107623, 0.053899, -0.546792, 0.122527, -0.556651, 0.127889, -0.53529, 0.377756, -0.298215, 0.427361, -0.18346, -0.448983, -0.089592, 0.347905, 0.360167, 0.357301, 0.0722, 0.062745, 0.059221, 0.046614, 0.380906, 0.052157, 0.39471, 0.063065, 0.380551]"
CN(C)C(C(=O)Oc1ccc(N2CCCC2=O)cc1)c1ccccc1,"[-0.226754, -0.130333, -0.235806, -0.071286, 0.581539, -0.494371, -0.302293, 0.25028, -0.175793, -0.157208, 0.181396, -0.179971, -0.017777, -0.121344, -0.260647, 0.52603, -0.553965, -0.181771, -0.184601, 0.064622, -0.138235, -0.094642, -0.101195, -0.091344, -0.122883, 0.097363, 0.078249, 0.104386, 0.104665, 0.079474, 0.109833, 0.072384, 0.134624, 0.129339, 0.070351, 0.074393, 0.082902, 0.083317, 0.117596, 0.119042, 0.112871, 0.136177, 0.107168, 0.105695, 0.103787, 0.106917, 0.107815]"
Cc1cccc2c1C(C(=O)NCC1CCCO1)CNC2,"[-0.370695, 0.114269, -0.172827, -0.096341, -0.167715, 0.033892, -0.014227, -0.153616, 0.537457, -0.598293, -0.409597, -0.060058, 0.180581, -0.191578, -0.152278, 0.074086, -0.334012, -0.000444, -0.425383, -0.026651, 0.121715, 0.12095, 0.112644, 0.104159, 0.101544, 0.105838, 0.074526, 0.312064, 0.083623, 0.075565, 0.045023, 0.088576, 0.081853, 0.084276, 0.074206, 0.057741, 0.04148, 0.078135, 0.066169, 0.244592, 0.078231, 0.08052]"
Cc1cc(C)c(C(CCN)C(=O)N2CCCCC2)c(C)c1,"[-0.37136, 0.163703, -0.238003, 0.12057, -0.370807, -0.053162, -0.108968, -0.165965, 0.074046, -0.68788, 0.472042, -0.569857, -0.185671, -0.016633, -0.145192, -0.118822, -0.144574, -0.013016, 0.113231, -0.375526, -0.241867, 0.114888, 0.116084, 0.114516, 0.107098, 0.122448, 0.116722, 0.115708, 0.087156, 0.085952, 0.080954, 0.055586, 0.028096, 0.27432, 0.279231, 0.086894, 0.062386, 0.081013, 0.073511, 0.066701, 0.066287, 0.085006, 0.074243, 0.057488, 0.063346, 0.120571, 0.111963, 0.109092, 0.106451]"
O=C1C2=CCC[C@@]1(O)C#CC1=C(C#C[C@H]2O)CCC1,"[-0.438116, 0.383973, -0.107399, -0.044305, -0.127462, -0.184699, 0.290839, -0.557696, -0.172125, -0.102137, 0.09862, 0.092655, -0.110018, -0.170849, 0.282096, -0.552017, -0.161683, -0.113546, -0.165986, 0.115232, 0.093981, 0.095379, 0.095288, 0.113579, 0.380823, 0.066132, 0.38498, 0.089038, 0.089187, 0.076235, 0.076438, 0.092023, 0.091536]"
CN(Cc1ccccc1)Cc1cc(CC2CC(N)C2(C)C)no1,"[-0.229428, -0.144148, -0.078729, 0.089449, -0.158289, -0.092228, -0.115151, -0.095389, -0.142735, -0.122944, 0.228759, -0.349008, 0.235462, -0.202608, -0.008279, -0.238276, 0.179601, -0.707023, 0.152541, -0.37385, -0.388408, -0.292374, -0.084827, 0.073606, 0.100727, 0.101355, 0.084526, 0.05983, 0.10787, 0.099183, 0.102909, 0.102106, 0.102735, 0.100145, 0.10024, 0.16423, 0.099614, 0.10317, 0.062963, 0.088403, 0.079459, 0.012178, 0.28425, 0.276334, 0.103234, 0.11024, 0.102596, 0.110394, 0.101774, 0.103807]"
CCOC(=O)Nn1c(SC)nc2sc(C)cc2c1=O,"[-0.365468, 0.130566, -0.306799, 0.695891, -0.558899, -0.381959, -0.035547, 0.277787, -0.021588, -0.340083, -0.422836, 0.183004, 0.019351, 0.099607, -0.36174, -0.19696, -0.158427, 0.474016, -0.518892, 0.117873, 0.119346, 0.115564, 0.068561, 0.071169, 0.316617, 0.142773, 0.139458, 0.160214, 0.138001, 0.127142, 0.127817, 0.144442]"
Cc1cc(C)n2nc(SC(C3CCCO3)C(F)(F)F)nc2n1,"[-0.409307, 0.375772, -0.346153, 0.29448, -0.405693, 0.053225, -0.363935, 0.285796, -0.004652, -0.261102, 0.189907, -0.190901, -0.15185, 0.074671, -0.310351, 0.772602, -0.264804, -0.24586, -0.239189, -0.501535, 0.436222, -0.458012, 0.135647, 0.138179, 0.137598, 0.153732, 0.147964, 0.148194, 0.148237, 0.152184, 0.051293, 0.091981, 0.091386, 0.08806, 0.080128, 0.050067, 0.056019]"
FC(F)(F)c1ncc2c(Br)ccn2n1,"[-0.234335, 0.722925, -0.233538, -0.237961, 0.142447, -0.354286, 0.131788, -0.003103, -0.001797, -0.065918, -0.183325, -0.071083, 0.215227, -0.255828, 0.118339, 0.158659, 0.151791]"
CCCn1c2c(c(=O)n(CC)c1=O)SCC(=O)N2,"[-0.320826, -0.109396, -0.025573, -0.200606, 0.339033, -0.321403, 0.504808, -0.53757, -0.230294, 0.048056, -0.353434, 0.577729, -0.562171, 0.010655, -0.307724, 0.614591, -0.520141, -0.429555, 0.101485, 0.107876, 0.107083, 0.075934, 0.089862, 0.084394, 0.107629, 0.082108, 0.086411, 0.111053, 0.117654, 0.114584, 0.168701, 0.152744, 0.316302]"
N#CCc1c(-c2cccs2)[nH]c2ccc(F)cc12,"[-0.479729, 0.327024, -0.166017, -0.087636, 0.12293, -0.044458, -0.159697, -0.115222, -0.186843, 0.089477, -0.327323, 0.156477, -0.160386, -0.230635, 0.285306, -0.172428, -0.274701, -0.008029, 0.14212, 0.133739, 0.134225, 0.12939, 0.153932, 0.331913, 0.128273, 0.136319, 0.141976]"
CC(C)(C)OC(=O)NCCNC(=NCC(=O)O)NN,"[-0.438626, 0.448531, -0.419729, -0.435152, -0.354858, 0.728779, -0.626933, -0.472254, 0.000589, -0.012367, -0.425062, 0.491268, -0.536217, -0.120822, 0.670822, -0.574409, -0.525609, -0.315872, -0.512841, 0.122573, 0.130246, 0.126343, 0.120796, 0.121158, 0.12014, 0.129784, 0.124293, 0.120161, 0.315711, 0.066657, 0.081131, 0.08426, 0.069331, 0.282397, 0.109571, 0.106023, 0.382304, 0.265836, 0.26578, 0.286265]"
COC(COc1ccc(-c2nccs2)cc1N)OC,"[-0.132345, -0.29747, 0.326542, -0.013888, -0.247735, 0.151288, -0.206881, -0.139381, 0.028849, 0.169406, -0.363559, 0.031769, -0.228053, 0.039202, -0.244845, 0.203875, -0.647439, -0.307947, -0.121081, 0.086575, 0.077083, 0.106565, 0.030856, 0.077358, 0.085945, 0.1264, 0.115028, 0.113593, 0.160899, 0.120942, 0.312749, 0.318226, 0.079675, 0.08519, 0.102608]"
COc1cc(C(=O)Nc2ccccc2C2(C)CC2)cc(OC)c1OC,"[-0.131775, -0.189737, 0.186657, -0.257476, -0.00088, 0.55293, -0.570354, -0.420654, 0.175873, -0.17309, -0.088724, -0.112515, -0.133876, -0.026229, 0.165126, -0.372452, -0.25797, -0.272256, -0.256053, 0.180346, -0.200075, -0.130447, 0.007935, -0.214358, -0.139858, 0.097882, 0.103423, 0.09075, 0.130099, 0.298873, 0.112894, 0.103763, 0.100804, 0.107514, 0.116607, 0.111548, 0.109537, 0.117066, 0.114002, 0.116521, 0.118066, 0.136741, 0.103236, 0.088995, 0.100613, 0.106768, 0.098222, 0.09599]"
CC(C)(C)N1C(=O)c2ccccc2C1(O)c1ccc2ccccc2n1,"[-0.418195, 0.390554, -0.41712, -0.414994, -0.335837, 0.487513, -0.520742, -0.079127, -0.083639, -0.098426, -0.079235, -0.10604, -0.038635, 0.339868, -0.545645, 0.176431, -0.1718, -0.073787, 0.024505, -0.135616, -0.099548, -0.080541, -0.167391, 0.203872, -0.363685, 0.111997, 0.12407, 0.117902, 0.109559, 0.123796, 0.125763, 0.121513, 0.112108, 0.121045, 0.117246, 0.109456, 0.1106, 0.119839, 0.393016, 0.121289, 0.116206, 0.112066, 0.109262, 0.109968, 0.120556]"
ClC1=NC=N[C@@H]2N([C@@H]3[C@H](CO)CCCC3)C=N[C@H]12,"[-0.090739, 0.354633, -0.423869, 0.285229, -0.407534, 0.216325, -0.198341, 0.096403, -0.051789, 0.099681, -0.545026, -0.154865, -0.124711, -0.117535, -0.186968, 0.199659, -0.479602, 0.003539, 0.087353, 0.063644, 0.04272, 0.074725, 0.046096, 0.040724, 0.374481, 0.074479, 0.075804, 0.065787, 0.07045, 0.069801, 0.070682, 0.07862, 0.0784, 0.107925, 0.103818]"
Cc1cc(Br)ccc1OCc1cccnc1CN,"[-0.356026, 0.076433, -0.194239, 0.092878, -0.156675, -0.126065, -0.223089, 0.196796, -0.217027, 0.030757, -0.021323, -0.084426, -0.154544, 0.084645, -0.373132, 0.173367, 0.002067, -0.671891, 0.120683, 0.121078, 0.121455, 0.125999, 0.125297, 0.126728, 0.078868, 0.074595, 0.111514, 0.11671, 0.082016, 0.078086, 0.077979, 0.280852, 0.279633]"
S=C(Nc1nnn(CCC)n1)NC(=O)/C=C/c1occc1,"[-0.370321, 0.437808, -0.410954, 0.409685, -0.306412, -0.125745, 0.256583, -0.069333, -0.096209, -0.32381, -0.393746, -0.455977, 0.584317, -0.530199, -0.271872, -0.08372, 0.194201, -0.151437, 0.057637, -0.201597, -0.203426, 0.344159, 0.104976, 0.108126, 0.082146, 0.083672, 0.109164, 0.103775, 0.104885, 0.321017, 0.131777, 0.138129, 0.119504, 0.148692, 0.154506]"
Brc1c[nH]c(C(=O)NCC(O)/C=C2\N=C(N)NC2=O)c1,"[-0.114015, 0.026813, -0.062117, -0.221124, 0.023559, 0.492028, -0.573354, -0.390995, -0.025172, 0.239344, -0.566831, -0.206554, 0.076763, -0.569759, 0.593879, -0.669843, -0.515331, 0.52671, -0.513059, -0.257772, 0.132309, 0.331349, 0.287952, 0.080266, 0.09319, 0.047425, 0.384021, 0.12434, 0.358054, 0.357773, 0.35826, 0.151895]"
[O-][N+](=O)c1ccc(/C=C(/NC(=O)C)C(=O)NC)cc1,"[-0.3947, 0.582789, -0.394065, 0.04532, -0.105985, -0.139804, 0.13711, -0.255628, 0.107244, -0.416965, 0.650594, -0.573497, -0.481398, 0.484448, -0.543465, -0.353228, -0.1611, -0.12499, -0.101804, 0.132569, 0.126042, 0.133452, 0.318196, 0.141243, 0.159313, 0.15661, 0.290096, 0.104155, 0.119959, 0.097578, 0.126815, 0.133099]"
CCC(=O)C(Cn1nnc2ccccc12)n1nnc2ccccc12,"[-0.31055, -0.208712, 0.455002, -0.419742, -0.045906, -0.086422, 0.071161, -0.113292, -0.265368, 0.108418, -0.130239, -0.104276, -0.07537, -0.162984, 0.06411, 0.050757, -0.118252, -0.261776, 0.105953, -0.135481, -0.106881, -0.080955, -0.157939, 0.076352, 0.108781, 0.107999, 0.107735, 0.113285, 0.127622, 0.09978, 0.116528, 0.116881, 0.129398, 0.112502, 0.114724, 0.123726, 0.128807, 0.110123, 0.11271, 0.121789]"
Cc1cc2ncn(CN3CCOCC3C)c2cc1C,"[-0.368554, 0.089962, -0.235982, 0.134519, -0.496018, 0.127619, -0.062517, 0.060998, -0.260212, -0.071162, 0.047477, -0.32306, 0.006539, 0.130281, -0.385505, 0.079136, -0.244966, 0.09599, -0.365087, 0.115951, 0.115933, 0.119875, 0.123599, 0.121628, 0.071541, 0.085112, 0.064239, 0.074777, 0.052683, 0.080632, 0.055862, 0.073202, 0.04883, 0.116646, 0.126353, 0.121684, 0.118265, 0.121261, 0.116532, 0.115938]"
Fc1ccc(Br)c(CNC2CC=CC2)c1,"[-0.162922, 0.304959, -0.21758, -0.102797, 0.036829, -0.117703, 0.077307, -0.022915, -0.461663, 0.177093, -0.170805, -0.121293, -0.123921, -0.174065, -0.26208, 0.148773, 0.126019, 0.077453, 0.047172, 0.229512, 0.018051, 0.09018, 0.080403, 0.100667, 0.104057, 0.078607, 0.088718, 0.151943]"
NC(Cc1ccco1)Cc1c(F)cccc1Cl,"[-0.73111, 0.236219, -0.275203, 0.237204, -0.273384, -0.200254, 0.006733, -0.175564, -0.20388, -0.071573, 0.256454, -0.148063, -0.238416, -0.051842, -0.186874, 0.128943, -0.110382, 0.289836, 0.294296, 0.046022, 0.104839, 0.099293, 0.145767, 0.139306, 0.113779, 0.094001, 0.094972, 0.138949, 0.114414, 0.125517]"
S(c1c(C#N)c(=O)n(N)c(N)c1C(=O)Nc1ccc(C)cc1)C,"[0.018604, 0.085353, -0.220713, 0.299162, -0.471398, 0.458758, -0.533827, -0.026978, -0.526178, 0.418593, -0.604514, -0.331307, 0.553483, -0.53169, -0.414869, 0.235509, -0.192076, -0.150235, 0.143044, -0.373939, -0.144495, -0.197831, -0.355903, 0.308069, 0.307817, 0.349639, 0.337868, 0.29544, 0.126906, 0.112255, 0.116649, 0.117198, 0.116657, 0.109162, 0.121322, 0.131899, 0.153811, 0.158755]"
Cc1cnc2n1CCN(C)C21CCN(Cc2ccoc2)CC1,"[-0.383406, 0.133024, -0.151448, -0.40056, 0.206683, -0.075738, -0.040652, -0.058836, -0.216795, -0.219557, 0.166064, -0.207545, -0.012648, -0.211047, -0.054626, 0.014789, -0.251968, 0.015254, -0.135757, -0.056846, -0.019204, -0.227796, 0.138666, 0.121553, 0.117777, 0.117665, 0.091385, 0.080771, 0.060913, 0.09141, 0.080493, 0.099972, 0.102225, 0.083665, 0.092901, 0.060893, 0.043556, 0.051168, 0.077006, 0.143093, 0.112521, 0.124801, 0.063175, 0.056074, 0.087112, 0.089817]"
C1=N\CC/N=C\c2ccccc2NCCNc2ccccc2/1,"[0.114073, -0.344362, -0.001274, -0.000964, -0.346197, 0.113151, -0.04198, -0.108286, -0.13574, -0.072622, -0.21217, 0.198469, -0.416909, -0.018879, -0.020589, -0.419273, 0.198586, -0.216222, -0.074071, -0.13881, -0.109012, -0.048683, 0.071423, 0.080287, 0.050939, 0.050417, 0.078286, 0.070141, 0.108942, 0.104372, 0.101994, 0.114605, 0.266142, 0.069613, 0.077717, 0.067633, 0.076558, 0.276235, 0.115588, 0.105313, 0.105363, 0.110193]"
COC(=O)C1C(C)=NC(O)=CC1C(=O)Nc1cccc(OC)c1,"[-0.127265, -0.247746, 0.599799, -0.520956, -0.228304, 0.396607, -0.426501, -0.478363, 0.444888, -0.509046, -0.37951, -0.072425, 0.543622, -0.508237, -0.416599, 0.276814, -0.241491, -0.047837, -0.269503, 0.28222, -0.218378, -0.131529, -0.340543, 0.113112, 0.105859, 0.107006, 0.129831, 0.142855, 0.145685, 0.138246, 0.40306, 0.141789, 0.09644, 0.304472, 0.124418, 0.108606, 0.115869, 0.096258, 0.108896, 0.096207, 0.141673]"
CN1CCC(C)(C)Oc2c1cccc2N1CCNCC1,"[-0.222172, -0.147385, -0.014157, -0.25265, 0.384113, -0.433608, -0.4205, -0.297035, 0.092639, 0.085966, -0.228364, -0.094093, -0.221978, 0.09428, -0.170392, -0.054251, 0.004076, -0.450049, -0.011513, -0.04823, 0.104945, 0.101099, 0.084151, 0.077675, 0.056005, 0.092016, 0.093255, 0.135363, 0.111804, 0.124894, 0.117292, 0.123172, 0.117558, 0.108445, 0.102408, 0.110866, 0.069036, 0.064588, 0.052061, 0.048946, 0.247421, 0.077544, 0.064114, 0.051449, 0.069197]"
O=c1n(C)c(=O)c2n(CC(=O)NCCc3ccccc3)ccc2n1C,"[-0.576116, 0.562574, -0.190369, -0.199683, 0.460031, -0.540827, -0.156108, 0.049634, -0.172797, 0.543651, -0.575841, -0.413017, 0.042254, -0.200188, 0.108307, -0.155117, -0.094894, -0.115906, -0.094732, -0.164036, -0.012351, -0.305985, 0.131059, -0.105089, -0.206535, 0.113781, 0.122338, 0.121425, 0.124454, 0.124471, 0.284972, 0.066299, 0.078718, 0.093189, 0.091181, 0.107257, 0.102999, 0.102752, 0.102601, 0.106928, 0.131501, 0.147979, 0.11452, 0.130902, 0.113812]"
COC(=O)c1ccc2c(=O)n(C(C)Cn3cccn3)c(=O)[nH]c2c1,"[-0.123746, -0.243201, 0.566988, -0.52598, -0.01927, -0.129767, -0.056484, -0.143317, 0.500724, -0.499514, -0.26034, 0.171615, -0.391879, -0.125369, 0.179266, -0.090065, -0.251311, -0.01105, -0.341436, 0.636141, -0.576746, -0.429916, 0.247308, -0.192447, 0.113028, 0.105922, 0.106878, 0.122229, 0.122946, 0.079938, 0.122331, 0.122986, 0.11996, 0.106478, 0.106859, 0.13045, 0.140552, 0.118662, 0.352776, 0.137799]"
Cn1cc(Cl)c(C2N=c3ccc(C(=O)O)cc3=N2)n1,"[-0.25087, 0.238811, -0.168127, -0.002085, -0.063132, 0.074034, 0.199335, -0.389411, 0.196754, -0.123331, -0.094087, -0.04682, 0.639487, -0.511911, -0.532704, -0.129705, 0.197782, -0.378114, -0.352892, 0.125368, 0.125529, 0.13262, 0.158464, 0.13018, 0.135062, 0.123623, 0.41849, 0.147649]"
COc1cc(C)c(Cl)c(C)c1CNC(C)CO,"[-0.131577, -0.200977, 0.216834, -0.307013, 0.127825, -0.368119, -0.005219, -0.124407, 0.077045, -0.366499, -0.094414, -0.013467, -0.460629, 0.15719, -0.388419, 0.070249, -0.555521, 0.107503, 0.097685, 0.097927, 0.12227, 0.125182, 0.11917, 0.11858, 0.120938, 0.120172, 0.123771, 0.07832, 0.066404, 0.238104, 0.047134, 0.110583, 0.102263, 0.1068, 0.067379, 0.03149, 0.365444]"
CCOC(=O)C=C(Nc1nnc(C)s1)C(F)(F)F,"[-0.367865, 0.121833, -0.286012, 0.605752, -0.532675, -0.335192, 0.094904, -0.341278, 0.278442, -0.284533, -0.240134, 0.237494, -0.394395, -0.015099, 0.734638, -0.227128, -0.242878, -0.232043, 0.115949, 0.115304, 0.11811, 0.067877, 0.068841, 0.153962, 0.340454, 0.146408, 0.152724, 0.146544]"
CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)NCC2CN,"[-0.436038, 0.453193, -0.422224, -0.438404, -0.360006, 0.66266, -0.60285, -0.236767, -0.009538, -0.205048, 0.136312, -0.204933, -0.007152, -0.321295, 0.580268, -0.626671, -0.414679, -0.000932, -0.096677, 0.036691, -0.690391, 0.121544, 0.127198, 0.128002, 0.119863, 0.12, 0.120782, 0.121782, 0.120587, 0.128931, 0.066873, 0.09085, 0.087975, 0.091546, 0.089449, 0.093307, 0.075675, 0.058686, 0.123832, 0.121466, 0.31649, 0.054701, 0.071652, 0.064099, 0.062539, 0.066793, 0.279196, 0.280662]"
COC(=O)C1(NCC(O)C(F)(F)F)CCC(C)CC1,"[-0.129329, -0.225761, 0.524593, -0.519574, 0.127482, -0.428527, -0.059606, 0.050257, -0.529974, 0.718748, -0.252707, -0.246661, -0.250653, -0.183435, -0.15754, 0.084116, -0.367381, -0.150427, -0.196479, 0.106985, 0.111861, 0.104767, 0.265912, 0.089785, 0.084881, 0.078642, 0.340739, 0.087156, 0.095799, 0.075882, 0.071096, 0.040616, 0.100625, 0.103448, 0.105056, 0.065459, 0.083865, 0.09018, 0.090102]"
Clc1sn(CCCCCC(=O)OC)c(=O)c1,"[-0.019336, 0.094732, 0.094831, -0.190627, -0.011117, -0.160058, -0.118372, -0.10671, -0.289076, 0.625927, -0.538102, -0.273233, -0.126505, 0.517713, -0.547914, -0.332557, 0.099081, 0.082609, 0.075477, 0.087425, 0.074569, 0.072082, 0.076165, 0.07799, 0.118347, 0.123802, 0.100791, 0.109093, 0.099845, 0.183127]"
[O-][n+]1onc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)nc(O)c12,"[-0.327574, 0.453867, -0.020872, -0.278797, 0.273764, -0.260026, 0.247716, -0.333138, 0.11347, 0.061299, -0.561122, 0.134138, -0.561765, 0.136082, -0.543966, 0.663225, -0.513174, -0.576894, 0.550186, -0.450985, -0.16998, 0.071925, 0.064554, 0.059125, 0.053272, 0.37643, 0.058355, 0.391767, 0.074097, 0.378628, 0.436393]"
CN1CCC(c2c(N)coc2Br)CC1,"[-0.233144, -0.181703, -0.021813, -0.180166, 0.055562, -0.142307, 0.175774, -0.646313, -0.151283, -0.151689, 0.136313, -0.066723, -0.178505, -0.017558, 0.073596, 0.098614, 0.095093, 0.037638, 0.070814, 0.077651, 0.071086, 0.060266, 0.301057, 0.326631, 0.130121, 0.08968, 0.07065, 0.051112, 0.049545]"
Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc2c(c1)=CC(C)N=2,"[-0.403283, 0.32069, -0.453595, 0.419977, -0.505398, 0.188533, -0.349294, 0.053908, 0.234028, -0.396734, -0.124925, -0.125618, -0.278595, 0.58381, -0.524351, -0.431033, 0.241906, -0.136113, -0.15037, 0.231217, 0.027462, -0.253048, -0.188045, 0.189451, -0.361947, -0.457616, 0.140958, 0.139501, 0.131572, 0.123024, 0.142305, 0.143049, 0.150942, 0.094282, 0.093948, 0.11867, 0.112936, 0.30671, 0.13224, 0.126402, 0.1287, 0.126806, 0.085756, 0.114898, 0.118374, 0.117907]"
O=c1c2ccccc2nnn1CN1CCC1c1ccccc1,"[-0.539073, 0.454655, -0.103362, -0.079919, -0.077559, -0.056586, -0.144831, 0.178051, -0.266434, -0.043389, -0.031008, 0.031834, -0.233126, -0.030594, -0.20255, 0.084778, 0.054178, -0.156644, -0.103405, -0.114764, -0.103497, -0.144652, 0.123792, 0.123669, 0.125113, 0.135679, 0.102922, 0.094622, 0.071891, 0.070789, 0.099971, 0.095942, 0.045001, 0.111084, 0.106889, 0.107784, 0.109023, 0.103725]"
S(=O)(=O)(c1ccc(OC)cc1)C(C(=O)NO)C(C)C,"[1.056929, -0.575747, -0.552497, -0.148584, -0.04846, -0.237207, 0.287539, -0.203141, -0.134983, -0.207, -0.059791, -0.307126, 0.518557, -0.498022, -0.259927, -0.389138, 0.139984, -0.377785, -0.372364, 0.125883, 0.131464, 0.101626, 0.114276, 0.101133, 0.138152, 0.124758, 0.123342, 0.289827, 0.381483, 0.050152, 0.119572, 0.113718, 0.111049, 0.123264, 0.109143, 0.109921]"
S1(=O)(=O)N=C2Sc3c(c(OC)ccc3)N2C(O)=C1,"[1.272427, -0.58167, -0.568419, -0.546703, 0.348874, 0.035334, -0.006001, 0.042188, 0.203318, -0.178356, -0.13522, -0.241296, -0.063422, -0.162731, -0.171396, 0.493849, -0.472411, -0.596908, 0.100176, 0.102293, 0.112948, 0.127164, 0.117438, 0.127522, 0.435852, 0.20515]"
Cn1ncc(C(=O)N2CCC3(C2)OCCO3)c1Br,"[-0.248542, 0.184502, -0.310968, -0.020611, -0.192199, 0.503817, -0.556279, -0.169037, -0.006676, -0.269851, 0.465444, -0.147914, -0.354434, 0.042361, 0.043058, -0.348534, 0.071495, -0.034522, 0.121873, 0.123536, 0.141802, 0.133478, 0.062274, 0.075785, 0.114349, 0.111209, 0.09074, 0.110057, 0.068512, 0.063626, 0.071597, 0.060051]"
c1ccc(COc2cc(C3CCCNC3)on2)cc1,"[-0.108703, -0.091943, -0.157067, 0.065634, 0.033348, -0.223794, 0.366343, -0.428771, 0.254317, -0.070775, -0.139848, -0.154019, 0.016803, -0.439813, -0.002832, -0.078851, -0.360694, -0.139755, -0.091638, 0.104855, 0.104372, 0.109632, 0.082604, 0.081034, 0.166503, 0.086457, 0.077501, 0.082143, 0.078943, 0.064771, 0.063364, 0.050403, 0.241133, 0.072938, 0.066042, 0.113249, 0.106114]"
COc1cccc(C(C#N)S(=O)(=O)c2ccc(C)cc2)c1OC,"[-0.131805, -0.186252, 0.154529, -0.212558, -0.087909, -0.147315, -0.031532, -0.187662, 0.324722, -0.426914, 1.052195, -0.573372, -0.563215, -0.128517, -0.058028, -0.15373, 0.194508, -0.384121, -0.153917, -0.05431, 0.114734, -0.185684, -0.117895, 0.097576, 0.096435, 0.111826, 0.124485, 0.111842, 0.114841, 0.161705, 0.11718, 0.117569, 0.131369, 0.122173, 0.122926, 0.121107, 0.118988, 0.094555, 0.095494, 0.083976]"
NS(=O)(=O)C1C=CN=C(Br)C1OC1CC1,"[-0.787244, 1.222975, -0.585737, -0.599114, -0.174988, -0.154836, 0.058951, -0.320377, 0.236223, -0.108454, 0.112267, -0.266377, 0.156819, -0.28151, -0.260934, 0.365843, 0.365578, 0.149873, 0.118368, 0.107323, 0.075738, 0.069087, 0.130085, 0.119651, 0.118885, 0.131905]"
Fc1ccc(/C=C2\N=C(CC(C)C)C(=O)N(O)C2=O)cc1,"[-0.160719, 0.316035, -0.230115, -0.092488, 0.066509, -0.083783, 0.039623, -0.290408, 0.170636, -0.230421, 0.134112, -0.36373, -0.364145, 0.405498, -0.458682, -0.025114, -0.38756, 0.417065, -0.49227, -0.070051, -0.230012, 0.145006, 0.120192, 0.128304, 0.112821, 0.107968, 0.043853, 0.103035, 0.099961, 0.103285, 0.103958, 0.103813, 0.100663, 0.399387, 0.111921, 0.145856]"
Nc1ncn(CC(O)CN2CCOCC2)c2ncnc1-2,"[-0.624809, 0.424964, -0.47953, 0.209221, -0.022599, -0.089845, 0.204941, -0.562586, -0.125318, -0.186851, -0.072535, 0.043136, -0.289959, 0.045411, -0.074238, 0.242859, -0.531087, 0.207604, -0.46997, -0.056833, 0.358282, 0.349021, 0.107343, 0.108524, 0.106321, 0.0389, 0.35762, 0.091747, 0.079542, 0.068158, 0.080067, 0.070267, 0.044513, 0.042251, 0.068141, 0.079377, 0.064128, 0.093822]"
Clc1cc(C2(NC(=O)C)c3c(cccc3)N3C2=NCCC3)ccc1,"[-0.141042, 0.164879, -0.200924, 0.055147, 0.150993, -0.4714, 0.641682, -0.596986, -0.47524, -0.080895, 0.150465, -0.203027, -0.075334, -0.135861, -0.09673, -0.152034, 0.266659, -0.432416, 0.031441, -0.184875, 0.007286, -0.13164, -0.062978, -0.166552, 0.1198, 0.309812, 0.135624, 0.155094, 0.153395, 0.116577, 0.10636, 0.105917, 0.109015, 0.072248, 0.072204, 0.09619, 0.087813, 0.081732, 0.06945, 0.107796, 0.112974, 0.127381]"
CN1CCN(C(=O)c2cc(Cl)c(Cl)c(Cl)c2)CC1,"[-0.227231, -0.178748, -0.058811, -0.057469, -0.172664, 0.47249, -0.535941, 0.009276, -0.173884, 0.115417, -0.085909, 0.024024, -0.067245, 0.116482, -0.084423, -0.172194, -0.046813, -0.055577, 0.077477, 0.099249, 0.099334, 0.086445, 0.051716, 0.08428, 0.082016, 0.1436, 0.139842, 0.095596, 0.078697, 0.084882, 0.056087]"
NCc1scnc1-c1ccc(Br)cc1,"[-0.671975, 0.057651, -0.058236, 0.027901, 0.02032, -0.34659, 0.115901, 0.055823, -0.112398, -0.137892, 0.116989, -0.145955, -0.138198, -0.099476, 0.274384, 0.284373, 0.075398, 0.051297, 0.140501, 0.116299, 0.12611, 0.127474, 0.120301]"
CC1CCC(CO)(Nc2c(F)cc(N)cc2F)CC1,"[-0.365994, 0.080459, -0.148912, -0.208893, 0.219883, 0.045265, -0.527212, -0.460545, -0.071469, 0.265281, -0.140389, -0.399295, 0.367868, -0.650561, -0.39521, 0.258784, -0.139712, -0.196724, -0.149051, 0.100204, 0.096916, 0.10099, 0.038248, 0.068398, 0.073878, 0.075651, 0.076158, 0.07162, 0.052859, 0.330313, 0.259254, 0.155818, 0.330778, 0.331122, 0.15376, 0.077208, 0.080668, 0.070535, 0.072049]"
O=C(NC1N=c2ccccc2=N1)C1SN=NC1c1ccccc1,"[-0.527619, 0.551064, -0.440746, 0.37112, -0.425059, 0.214238, -0.150034, -0.057103, -0.052422, -0.158076, 0.223278, -0.434684, -0.182684, 0.00284, -0.09992, -0.094728, 0.064295, 0.048584, -0.133314, -0.087014, -0.09776, -0.088011, -0.138, 0.318917, 0.106673, 0.128248, 0.118963, 0.118995, 0.128611, 0.11923, 0.103668, 0.109418, 0.108979, 0.107055, 0.107158, 0.115841]"
O=C(NC[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O,"[-0.557968, 0.532311, -0.409664, -0.028627, 0.126506, -0.213577, 0.04775, -0.191591, 0.043942, -0.191894, 0.048303, -0.193069, -0.210262, -0.206053, -0.158133, 0.176, -0.173406, -0.186617, 0.182434, -0.335019, -0.190715, 0.676545, -0.559854, -0.52831, 0.285184, 0.066348, 0.079703, 0.076668, 0.07217, 0.042436, 0.06782, 0.070736, 0.044086, 0.068723, 0.06843, 0.041733, 0.068762, 0.069395, 0.07282, 0.071891, 0.072836, 0.078049, 0.103884, 0.08797, 0.132614, 0.13406, 0.082843, 0.116401, 0.425406]"
s1c2c(nccc2)nc1Sc1sc([N+]([O-])=O)cn1,"[0.096246, -0.061721, 0.309847, -0.346893, 0.112273, -0.14359, -0.056486, -0.235973, 0.096847, 0.135036, 0.126021, 0.088079, -0.123672, 0.611026, -0.402683, -0.413991, 0.054316, -0.331592, 0.095282, 0.13183, 0.132196, 0.127604]"
CON=C(C(=O)N[C@@H]1CN(N=CC(=O)O)C1=O)c1csc(N)n1,"[-0.163643, -0.071332, -0.183839, 0.023415, 0.517371, -0.528808, -0.412677, 0.047258, -0.125223, -0.005433, -0.119672, -0.115734, 0.651319, -0.564447, -0.545513, 0.431938, -0.432066, 0.180399, -0.284615, 0.01214, 0.395872, -0.638569, -0.479116, 0.116617, 0.100292, 0.107009, 0.304076, 0.117258, 0.119958, 0.113445, 0.126832, 0.428441, 0.170818, 0.357477, 0.348751]"
Cc1c(C(C)(O)C2CCCNC2)c2ccccc2n1C,"[-0.381744, 0.163804, -0.23075, 0.359282, -0.407592, -0.560614, -0.087792, -0.135276, -0.147705, 0.029919, -0.450933, 0.000542, -0.022084, -0.135051, -0.139543, -0.114613, -0.201898, 0.099343, -0.036875, -0.216425, 0.125751, 0.124765, 0.131727, 0.117925, 0.124862, 0.113289, 0.36817, 0.051688, 0.066387, 0.070203, 0.069102, 0.078314, 0.036335, 0.039067, 0.248353, 0.060319, 0.037991, 0.103724, 0.098354, 0.099473, 0.110557, 0.10472, 0.124103, 0.110827]"
COc1cc(C)c(Cl)c(C)c1-c1onc(C)c1CN,"[-0.124926, -0.231963, 0.223075, -0.268478, 0.13601, -0.368511, 0.005344, -0.108036, 0.10307, -0.36911, -0.14712, 0.157636, -0.081567, -0.298246, 0.224216, -0.378371, -0.156008, 0.082239, -0.682258, 0.098921, 0.105155, 0.08486, 0.139407, 0.126969, 0.121688, 0.122774, 0.123947, 0.127901, 0.125003, 0.134614, 0.136165, 0.138621, 0.075853, 0.069179, 0.27291, 0.279035]"
O=C1OCC2=C1CC[C@]1(C)C3=C[C@@H]4O[C@]4(C(C)C)C(=O)[C@@]34O[C@H]4C[C@H]21,"[-0.52508, 0.554967, -0.306632, 0.002109, 0.051221, -0.121605, -0.121141, -0.177594, 0.133418, -0.387798, 0.009871, -0.184677, 0.086412, -0.290369, 0.087005, 0.070868, -0.368186, -0.355142, 0.367208, -0.40562, 0.072895, -0.281961, 0.110764, -0.196092, -0.049441, 0.106405, 0.100312, 0.098374, 0.093999, 0.082948, 0.087302, 0.112741, 0.115157, 0.1156, 0.118546, 0.095681, 0.066478, 0.114373, 0.103358, 0.109208, 0.106235, 0.106977, 0.107159, 0.093373, 0.103253, 0.102561, 0.084559]"
Cc1ccc(S(=O)(=O)Cc2nc(C)c(C#N)s2)cc1,"[-0.384137, 0.192299, -0.154911, -0.070183, -0.130116, 1.083859, -0.57247, -0.58888, -0.370203, 0.234739, -0.380817, 0.292268, -0.395452, -0.137381, 0.301251, -0.430085, 0.09311, -0.069453, -0.152805, 0.124463, 0.130424, 0.124647, 0.122304, 0.124219, 0.172232, 0.168058, 0.144639, 0.143437, 0.140611, 0.122217, 0.122117]"
Cc1cc(C#N)c(C)n1-c1ccc2c(c1)OCCO2,"[-0.386444, 0.185986, -0.302614, -0.108676, 0.305544, -0.498508, 0.176658, -0.393648, -0.084375, 0.16282, -0.178343, -0.17874, 0.139109, 0.157428, -0.265177, -0.23615, 0.014302, 0.014706, -0.236357, 0.121582, 0.124295, 0.13927, 0.147964, 0.14157, 0.131231, 0.130963, 0.129385, 0.139541, 0.152373, 0.098308, 0.080119, 0.077753, 0.098125]"
Cc1cccc2c1[C@H](C=Cc1ccncc1)NCC2,"[-0.372558, 0.116245, -0.177748, -0.101755, -0.169471, 0.07812, -0.081042, 0.126303, -0.118366, -0.139372, 0.150026, -0.200918, 0.09626, -0.366437, 0.094472, -0.196933, -0.447285, 0.018789, -0.197399, 0.116773, 0.115745, 0.121408, 0.103358, 0.101425, 0.102872, 0.066013, 0.095942, 0.107825, 0.123171, 0.083498, 0.085918, 0.119623, 0.246325, 0.065492, 0.060241, 0.083689, 0.089752]"
S1C(NC(=O)C)=NN(C(=O)C)C1(c1oc(C)cc1)C,"[-0.132704, 0.298176, -0.440519, 0.672749, -0.565234, -0.483706, -0.309767, -0.1155, 0.567329, -0.504955, -0.48262, 0.215359, 0.093131, -0.185283, 0.29107, -0.410415, -0.271395, -0.203838, -0.41756, 0.339298, 0.159516, 0.159022, 0.150587, 0.147188, 0.153645, 0.155769, 0.143487, 0.133542, 0.135058, 0.152578, 0.149774, 0.137043, 0.130814, 0.138362]"
NS(=O)(=O)NC1(Cc2ccccc2)CCCC1,"[-0.822672, 1.369775, -0.620549, -0.592868, -0.623492, 0.317113, -0.263652, 0.123052, -0.153785, -0.096718, -0.112972, -0.096772, -0.143332, -0.195838, -0.108925, -0.119569, -0.213723, 0.369019, 0.360845, 0.31512, 0.096151, 0.091082, 0.10725, 0.101211, 0.102303, 0.102021, 0.107702, 0.082032, 0.08755, 0.063461, 0.06834, 0.069282, 0.061534, 0.087697, 0.082328]"
Nc1c(C(=O)c2ccccc2)sc2sc3c(=O)cc(O)[nH]c3c12,"[-0.594886, 0.311973, -0.271052, 0.407337, -0.498237, -0.010596, -0.117025, -0.095101, -0.091759, -0.093384, -0.121019, 0.080991, -0.049559, 0.136714, -0.21407, 0.455169, -0.564278, -0.487551, 0.492919, -0.506941, -0.353876, 0.206158, -0.156928, 0.333194, 0.320484, 0.114077, 0.108607, 0.106147, 0.108409, 0.106096, 0.173589, 0.430634, 0.333765]"
O=C1NC2C(O)C(O)C(O)C(O)C2c2cc3c(c(O)c21)OCO3,"[-0.583316, 0.563367, -0.45154, 0.095791, 0.129661, -0.542098, 0.100197, -0.559315, 0.118526, -0.568228, 0.177142, -0.536313, -0.120517, 0.096942, -0.284333, 0.194312, -0.013044, 0.240612, -0.438089, -0.23755, -0.249904, 0.224456, -0.245556, 0.304825, 0.052226, 0.040807, 0.373303, 0.061149, 0.395194, 0.057344, 0.388945, 0.045068, 0.373575, 0.101628, 0.140584, 0.397154, 0.078293, 0.078703]"
CN(C)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O,"[-0.227664, -0.158788, -0.221939, 0.073337, -0.104252, 0.043203, -0.146907, -0.102022, -0.107725, -0.141249, 0.027187, -0.049528, 0.027527, -0.144733, -0.108729, -0.103529, -0.142887, 0.042944, -0.195551, 0.675308, -0.552583, -0.548563, 0.104289, 0.103477, 0.075476, 0.079644, 0.096413, 0.096696, 0.06025, 0.088225, 0.110399, 0.101136, 0.101911, 0.109154, 0.08845, 0.110385, 0.1015, 0.100836, 0.106857, 0.112272, 0.419775]"
S(=O)(=O)(N1[C@@H](CCO)OC[C@H]1C(C)C)c1ccc(C)cc1,"[1.122509, -0.565396, -0.568449, -0.399717, 0.305646, -0.257683, 0.133914, -0.562863, -0.314689, 0.028476, 0.078367, 0.077467, -0.363195, -0.365028, -0.118087, -0.076724, -0.153321, 0.184642, -0.381843, -0.152325, -0.070488, 0.04699, 0.098008, 0.098359, 0.043479, 0.039654, 0.370171, 0.082925, 0.058823, 0.055261, 0.044291, 0.099777, 0.111282, 0.100596, 0.105044, 0.105996, 0.109119, 0.119822, 0.121086, 0.121434, 0.125328, 0.125176, 0.11788, 0.118285]"
O=C(c1ccccc1)c1nnc(C2CCCNC2)o1,"[-0.443399, 0.370671, -0.035888, -0.095318, -0.098139, -0.068791, -0.096103, -0.09913, 0.234916, -0.259451, -0.304257, 0.39053, -0.095292, -0.135691, -0.150455, 0.011526, -0.449062, -0.009164, -0.206302, 0.119067, 0.119477, 0.116279, 0.119233, 0.113976, 0.109728, 0.081975, 0.089719, 0.086148, 0.074107, 0.071123, 0.049313, 0.227393, 0.084709, 0.076553]"
O=C(OCC)[C@@H]1C(=O)C=C(NNc2ccccc2)C[C@H]1C,"[-0.539531, 0.609889, -0.298919, 0.124086, -0.362101, -0.275359, 0.485564, -0.514887, -0.434505, 0.293512, -0.25417, -0.283667, 0.195814, -0.210485, -0.075361, -0.139526, -0.071314, -0.202312, -0.240307, 0.088931, -0.364307, 0.06651, 0.062483, 0.114458, 0.113496, 0.115858, 0.124291, 0.144929, 0.294092, 0.277429, 0.116656, 0.103013, 0.102079, 0.104163, 0.111147, 0.114391, 0.102941, 0.063437, 0.112952, 0.114361, 0.11027]"
Cc1noc(CCC(=O)OCC2C(C)(C)C2(C)C)n1,"[-0.41108, 0.403886, -0.3173, -0.098258, 0.429228, -0.209079, -0.275665, 0.630304, -0.519646, -0.30551, 0.077826, -0.189799, 0.151452, -0.369607, -0.373033, 0.152629, -0.3802, -0.36848, -0.520665, 0.150954, 0.150338, 0.147412, 0.130974, 0.129944, 0.133966, 0.128888, 0.070047, 0.071623, 0.093124, 0.105567, 0.110537, 0.107783, 0.106214, 0.107254, 0.106137, 0.109723, 0.104339, 0.111747, 0.108895, 0.103789, 0.103743]"
O=C1c2c(N(C=[N+](C)C)C)cccc2C(=O)c2c1cccc2,"[-0.428539, 0.405939, -0.120929, 0.149325, -0.074997, 0.202662, 0.051581, -0.241333, -0.229006, -0.220163, -0.14527, -0.03892, -0.07748, -0.017556, 0.396663, -0.426335, -0.043002, -0.048355, -0.080592, -0.066523, -0.056931, -0.077613, 0.119732, 0.136175, 0.128441, 0.132737, 0.139756, 0.12568, 0.129072, 0.123968, 0.126433, 0.138067, 0.1425, 0.127822, 0.129656, 0.118662, 0.12194, 0.121435, 0.1253]"
CCC(C)(O)c1nnn(-c2nonc2N)c1C(C)(O)CC,"[-0.310241, -0.183566, 0.360657, -0.411857, -0.556392, -0.001888, -0.236865, -0.13412, 0.06548, 0.124945, -0.210065, 0.082356, -0.323346, 0.307642, -0.619214, -0.008957, 0.357221, -0.409535, -0.53796, -0.183384, -0.315003, 0.101518, 0.10108, 0.100558, 0.084459, 0.074679, 0.127904, 0.133016, 0.118087, 0.369082, 0.339875, 0.351979, 0.133137, 0.132087, 0.124047, 0.3583, 0.089397, 0.083439, 0.107909, 0.109166, 0.104373]"
COc1cc(Cl)c(CNCCC#N)cc1OC,"[-0.133615, -0.212998, 0.167527, -0.260508, 0.105495, -0.118183, 0.023121, -0.019179, -0.425439, 0.02594, -0.190607, 0.335945, -0.490299, -0.220784, 0.137637, -0.234502, -0.132254, 0.088049, 0.104192, 0.100244, 0.152979, 0.076002, 0.046618, 0.239833, 0.055366, 0.082748, 0.129772, 0.134332, 0.137655, 0.107559, 0.094354, 0.093]"
COC1C(OC2CC2)=CC=NC1NS(C)(=O)=O,"[-0.135455, -0.225883, 0.038618, 0.246096, -0.222991, 0.167901, -0.269715, -0.262691, -0.351167, 0.173648, -0.417723, 0.245591, -0.585804, 1.274006, -0.541491, -0.619549, -0.611809, 0.087703, 0.090485, 0.103544, 0.081948, 0.074079, 0.132254, 0.125607, 0.121152, 0.133544, 0.137494, 0.079924, 0.070964, 0.312425, 0.187609, 0.175593, 0.184094]"
Cc1ccc(N2CCN([C@@H](C)[C@H]3C[C@]3(C)c3ccccc3)CC2)c(C)c1,"[-0.375105, 0.151768, -0.18217, -0.173358, 0.095051, -0.208296, -0.048433, -0.055094, -0.253926, 0.148833, -0.380429, -0.110943, -0.304814, 0.127775, -0.371252, 0.063171, -0.152675, -0.104957, -0.11976, -0.107444, -0.151618, -0.050644, -0.04643, 0.094615, -0.368338, -0.237183, 0.117412, 0.116976, 0.11747, 0.11149, 0.112522, 0.079626, 0.0501, 0.07883, 0.049469, 0.030914, 0.10713, 0.114556, 0.113142, 0.085467, 0.122579, 0.115773, 0.112409, 0.114792, 0.108452, 0.111148, 0.107221, 0.106146, 0.107114, 0.112077, 0.050928, 0.078991, 0.048997, 0.079391, 0.116304, 0.115667, 0.115765, 0.112797]"
O=C1NC2(CC3CCC2N3C(=O)C2CCCO2)Nc2ccccc21,"[-0.583259, 0.557508, -0.479628, 0.365533, -0.302219, 0.126448, -0.186156, -0.173683, 0.01354, -0.260966, 0.461366, -0.51056, 0.074325, -0.177073, -0.151656, 0.063292, -0.300853, -0.445555, 0.253315, -0.229865, -0.052961, -0.157338, -0.067552, -0.169699, 0.312849, 0.113813, 0.111225, 0.07089, 0.089351, 0.082477, 0.099083, 0.087503, 0.098872, 0.073589, 0.083695, 0.090362, 0.084333, 0.082142, 0.062953, 0.047616, 0.294884, 0.122411, 0.104056, 0.107632, 0.113961]"
CC(N)c1cc(Br)cc(Br)c1,"[-0.381228, 0.215037, -0.718253, 0.107143, -0.189534, 0.136243, -0.13035, -0.206557, 0.139356, -0.131508, -0.208557, 0.114682, 0.115688, 0.118061, 0.032841, 0.290157, 0.299923, 0.119314, 0.145696, 0.131848]"
CCc1c(C(=O)OC)nn(-c2ccc(OC)cc2)c(=O)c1C#N,"[-0.326243, -0.119038, 0.125085, -0.029016, 0.553029, -0.508226, -0.242571, -0.123194, -0.163149, 0.06081, 0.10135, -0.132758, -0.198602, 0.267417, -0.207641, -0.134218, -0.226206, -0.113896, 0.436498, -0.497358, -0.132605, 0.309528, -0.426263, 0.112003, 0.111009, 0.115263, 0.117207, 0.106054, 0.106266, 0.107387, 0.116069, 0.124795, 0.13642, 0.111747, 0.09861, 0.099862, 0.127155, 0.137419]"
CSc1nnc(C(C)(C)C)c(=O)n1-n1cccc1,"[-0.345958, 0.008876, 0.233418, -0.302366, -0.134368, 0.042226, 0.233793, -0.386165, -0.388429, -0.385086, 0.435894, -0.467789, -0.08227, 0.121832, -0.11416, -0.182298, -0.184432, -0.116555, 0.162798, 0.146928, 0.146729, 0.115098, 0.115511, 0.110557, 0.111277, 0.116025, 0.115448, 0.106798, 0.106777, 0.11284, 0.138046, 0.133533, 0.137073, 0.138401]"
O=C1C(O)=C(c2ccccc2)C(c2ccc(F)cc2)N1c1nnn[nH]1,"[-0.493857, 0.428062, 0.118527, -0.412053, -0.093917, 0.07958, -0.126516, -0.093573, -0.089296, -0.097905, -0.128217, 0.065856, 0.011987, -0.092452, -0.225122, 0.307879, -0.166275, -0.222799, -0.087435, -0.214903, 0.41095, -0.347393, -0.080443, -0.110334, -0.224507, 0.400803, 0.103204, 0.110742, 0.105975, 0.109376, 0.113899, 0.097193, 0.109272, 0.140912, 0.145271, 0.107947, 0.339565]"
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(O)NC[C@H]12,"[-0.565905, 0.579947, -0.317961, 0.114393, -0.163429, -0.088306, -0.106787, -0.089625, -0.152293, -0.425119, 0.010213, 0.460625, -0.47685, -0.177218, -0.244881, 0.624825, -0.608229, -0.549952, 0.436365, -0.472932, -0.410294, -0.000649, 0.0424, 0.127803, 0.129742, 0.109498, 0.105565, 0.105432, 0.106749, 0.114998, 0.289133, 0.092367, 0.416415, 0.412297, 0.321348, 0.071374, 0.100948, 0.077992]"
Ic1ccccc1-n1cccc1,"[-0.074769, -0.008643, -0.11192, -0.080708, -0.083547, -0.150024, 0.136527, -0.010971, -0.090238, -0.202899, -0.20289, -0.094245, 0.120311, 0.114628, 0.112814, 0.133768, 0.118867, 0.127607, 0.126265, 0.120068]"
COCC1(c2nc(C3CCOCC3)nn2C(C)(C)C)CC1,"[-0.133791, -0.237182, 0.028885, 0.05754, 0.229341, -0.526044, 0.293505, -0.018206, -0.191888, 0.071915, -0.311004, 0.078428, -0.189898, -0.3565, 0.038657, 0.349893, -0.420691, -0.411367, -0.412157, -0.239508, -0.241358, 0.078786, 0.079755, 0.099287, 0.055909, 0.055522, 0.080959, 0.080874, 0.088419, 0.036981, 0.061453, 0.06146, 0.037122, 0.079079, 0.082045, 0.1247, 0.118668, 0.11926, 0.124388, 0.112959, 0.12326, 0.121019, 0.12375, 0.114774, 0.121094, 0.121095, 0.122662, 0.116149]"
Cc1cc(Br)ccc1OC(c1ccccn1)C(C)N,"[-0.351859, 0.073089, -0.195406, 0.092314, -0.163079, -0.130013, -0.208464, 0.205922, -0.241602, 0.07645, 0.183713, -0.173355, -0.036068, -0.149575, 0.097572, -0.360573, 0.192633, -0.401958, -0.69041, 0.117534, 0.122246, 0.118537, 0.124377, 0.123789, 0.112731, 0.079795, 0.112246, 0.113224, 0.115533, 0.083848, 0.047794, 0.1103, 0.113807, 0.113823, 0.282475, 0.288609]"
COCC(NC1CCC2(CCNCC2)CC1)c1ccnn1C,"[-0.13694, -0.21118, 0.006246, 0.089355, -0.448497, 0.159176, -0.185675, -0.174195, 0.150389, -0.208622, 0.015258, -0.456294, 0.034278, -0.207831, -0.179047, -0.171822, 0.068524, -0.317837, -0.020237, -0.360545, 0.198606, -0.252529, 0.078071, 0.080705, 0.09973, 0.051367, 0.057139, 0.042669, 0.243254, 0.036188, 0.073998, 0.077809, 0.070691, 0.070406, 0.068553, 0.076738, 0.06347, 0.054755, 0.242497, 0.042749, 0.040713, 0.08388, 0.075629, 0.071933, 0.0709, 0.071161, 0.080795, 0.143302, 0.115136, 0.108274, 0.107625, 0.109285]"
CCCOC1(CNS(=O)(=O)N(C)C)CCCCC1,"[-0.326369, -0.106252, 0.059671, -0.313162, 0.271371, -0.059321, -0.527533, 1.229579, -0.587879, -0.576666, -0.246937, -0.20951, -0.210091, -0.219267, -0.110332, -0.127056, -0.108919, -0.20926, 0.097346, 0.100764, 0.100382, 0.078089, 0.068251, 0.045014, 0.050988, 0.092326, 0.062975, 0.309631, 0.11551, 0.092086, 0.115339, 0.122328, 0.106636, 0.096879, 0.081572, 0.088956, 0.066556, 0.0633, 0.063766, 0.063624, 0.069077, 0.064111, 0.088561, 0.073864]"
S(=O)(=O)(Nc1ccc(C2=CCCn3c2c[n+](C)c3C)cc1)C,"[1.288737, -0.588858, -0.573529, -0.564806, 0.271245, -0.203216, -0.121736, 0.029351, -0.013567, -0.11143, -0.139965, -0.013937, -0.045177, 0.088263, -0.143149, 0.059056, -0.234165, 0.309462, -0.434108, -0.120802, -0.199331, -0.535468, 0.332205, 0.123415, 0.108716, 0.123822, 0.114741, 0.102862, 0.094715, 0.102183, 0.161534, 0.151219, 0.134261, 0.135211, 0.165247, 0.166414, 0.166506, 0.109125, 0.126987, 0.190948, 0.19271, 0.194307]"
Cc1cc(C)c2c(c1)cc(C)c1nn(Cc3cscn3)c(=O)n21,"[-0.371782, 0.158154, -0.210403, 0.096726, -0.3659, 0.097812, 0.032794, -0.213768, -0.175142, 0.078388, -0.354404, 0.235605, -0.373968, -0.054824, -0.07439, 0.191937, -0.259918, 0.088185, 0.014675, -0.348041, 0.527099, -0.519677, -0.183695, 0.1191, 0.117779, 0.11845, 0.116399, 0.110076, 0.134643, 0.117769, 0.117075, 0.129257, 0.123765, 0.124215, 0.12539, 0.112941, 0.110645, 0.165538, 0.141494]"
CC(=O)N1CCCC(Cc2nccnc2C(=O)N2CCCC2)C1,"[-0.474126, 0.560124, -0.593512, -0.191303, -0.015946, -0.144167, -0.159264, 0.025532, -0.242077, 0.220985, -0.321094, 0.056339, 0.035981, -0.284832, 0.039602, 0.449582, -0.549397, -0.163565, -0.017468, -0.136166, -0.141036, -0.006202, -0.054172, 0.143381, 0.147482, 0.145347, 0.073851, 0.066076, 0.078025, 0.087831, 0.071398, 0.066957, 0.059314, 0.106207, 0.105408, 0.10008, 0.103861, 0.066558, 0.064276, 0.086302, 0.076334, 0.080057, 0.084, 0.076899, 0.065963, 0.068797, 0.081776]"
N=C(Nc1ccccc1)N[C@H]1C[C@@H]1c1ccccc1,"[-0.776819, 0.602611, -0.48943, 0.248963, -0.214061, -0.067225, -0.13491, -0.07099, -0.203325, -0.464139, 0.10685, -0.282532, -0.107084, 0.102092, -0.157702, -0.091396, -0.118665, -0.085331, -0.150516, 0.321301, 0.29815, 0.113759, 0.098929, 0.096361, 0.099295, 0.109644, 0.295735, 0.069737, 0.126854, 0.131691, 0.099564, 0.099296, 0.097776, 0.097064, 0.097985, 0.100468]"
O=C1C(=O)N(CN2CC=C(c3cccs3)CC2)c2c(F)cccc21,"[-0.380737, 0.340498, 0.408752, -0.444214, -0.200291, 0.070306, -0.20815, -0.013402, -0.175237, 0.060423, -0.001566, -0.179393, -0.117054, -0.203845, 0.044331, -0.176474, -0.02463, 0.059477, 0.213397, -0.13554, -0.175718, -0.098049, -0.066304, -0.118745, 0.087368, 0.077992, 0.062597, 0.082319, 0.11065, 0.127898, 0.124584, 0.150585, 0.091573, 0.090212, 0.052546, 0.07256, 0.14808, 0.118434, 0.124766]"
CC(C)(C)OC(=O)N1CCC2C1C(=O)N2OS(=O)(=O)O,"[-0.438452, 0.453031, -0.438596, -0.422124, -0.351496, 0.672216, -0.584914, -0.230584, -0.010502, -0.184005, 0.066727, -0.035054, 0.464754, -0.403523, -0.124394, -0.25167, 1.365921, -0.545364, -0.562328, -0.599566, 0.123215, 0.12848, 0.128376, 0.124625, 0.126406, 0.1308, 0.121074, 0.122014, 0.122062, 0.084034, 0.072011, 0.104917, 0.106565, 0.07818, 0.110592, 0.476571]"
CC(=O)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21,"[-0.484036, 0.64122, -0.648519, -0.457862, 0.157773, -0.237758, 0.051539, 0.647364, -0.561092, -0.54108, -0.389934, 0.254244, -0.295107, 0.192067, -0.134019, -0.290861, 0.150933, -0.10217, -0.157205, 0.155968, 0.147017, 0.1589, 0.306003, 0.074112, 0.113022, 0.11458, 0.086617, 0.450533, 0.300007, 0.150111, 0.147634]"
CCC(C)(CN)N(C)S(=O)(=O)c1cn(C)cn1,"[-0.312735, -0.158737, 0.257737, -0.389068, -0.009064, -0.657162, -0.310207, -0.209334, 1.089545, -0.579849, -0.570969, -0.053823, -0.097598, 0.089309, -0.234358, 0.085136, -0.3727, 0.097226, 0.095326, 0.090572, 0.065452, 0.073836, 0.129085, 0.121339, 0.119174, 0.044605, 0.082312, 0.274226, 0.277682, 0.107727, 0.088657, 0.12149, 0.147686, 0.117613, 0.12928, 0.127497, 0.12309]"
CC(=O)Nc1cc2c(s1)C1(CCCCC1)CC(=O)N2,"[-0.473992, 0.642801, -0.590254, -0.409852, 0.176695, -0.348566, 0.1909, -0.174906, -0.003978, 0.15921, -0.181213, -0.121445, -0.125879, -0.122516, -0.17835, -0.317519, 0.597621, -0.585211, -0.410925, 0.161618, 0.150319, 0.15106, 0.3361, 0.153865, 0.07842, 0.081743, 0.070126, 0.072325, 0.069878, 0.067302, 0.072822, 0.072291, 0.078749, 0.077265, 0.131045, 0.12156, 0.330889]"
COc1cc(C(=O)NCC(O)C2CCCC2)sc1Br,"[-0.126426, -0.193391, 0.208135, -0.242156, -0.099465, 0.533326, -0.546903, -0.404274, -0.028284, 0.20095, -0.58396, -0.044175, -0.16002, -0.116635, -0.114913, -0.152379, 0.106935, -0.132011, -0.031095, 0.100499, 0.111935, 0.101933, 0.143314, 0.297514, 0.091065, 0.088289, 0.030589, 0.367294, 0.057921, 0.069036, 0.068011, 0.065992, 0.063663, 0.063465, 0.063367, 0.06817, 0.074684]"
CN(C)CCCNc1nc(=O)c(C(C)(C)C)n[nH]1,"[-0.23417, -0.138461, -0.226387, -0.025017, -0.177379, 0.024682, -0.405573, 0.515729, -0.597121, 0.511155, -0.53333, 0.041371, 0.238207, -0.385712, -0.387233, -0.386857, -0.171816, -0.250738, 0.100231, 0.097291, 0.074757, 0.072784, 0.09988, 0.096877, 0.047058, 0.070656, 0.089825, 0.089084, 0.067256, 0.068537, 0.310095, 0.101693, 0.103329, 0.111184, 0.111396, 0.107038, 0.1186, 0.118261, 0.112992, 0.106934, 0.312892]"
CN1CCC(N2CC(F)C(OCc3nc4ccccc4o3)C2)CC1,"[-0.2254, -0.192092, -0.024026, -0.206159, 0.120866, -0.229122, -0.110501, 0.200976, -0.227705, 0.10358, -0.276128, -0.049141, 0.386876, -0.458102, 0.128103, -0.148855, -0.110643, -0.087843, -0.189794, 0.179141, -0.224655, -0.082471, -0.200668, -0.019724, 0.093738, 0.069477, 0.097312, 0.064886, 0.062317, 0.089644, 0.070498, 0.019375, 0.069004, 0.083581, 0.049736, 0.063719, 0.111623, 0.095309, 0.129406, 0.107692, 0.107848, 0.136918, 0.076485, 0.063018, 0.085021, 0.08078, 0.047555, 0.068546]"
COc1ccc(NC(c2cccnc2)S(=O)(=O)O)cc1,"[-0.128204, -0.223719, 0.237371, -0.223648, -0.178178, 0.205657, -0.423519, -0.043813, -0.004913, -0.069539, -0.132443, 0.097447, -0.328811, 0.057079, 1.246388, -0.586857, -0.584821, -0.605759, -0.173451, -0.192452, 0.108725, 0.092315, 0.092797, 0.12001, 0.122846, 0.267314, 0.11828, 0.116122, 0.12496, 0.091962, 0.096829, 0.460039, 0.114675, 0.129309]"
s1c2[nH]c(O)c(-c3sccc3)c(=O)c2c(C)c1,"[0.033594, 0.146206, -0.333255, 0.444946, -0.489077, -0.305761, 0.036007, 0.084578, -0.198145, -0.120277, -0.199007, 0.416989, -0.515098, -0.20563, 0.164603, -0.35932, -0.284878, 0.342106, 0.399244, 0.152012, 0.125476, 0.133568, 0.126794, 0.126424, 0.115138, 0.162762]"
COC(=O)C1(C)Cc2cccn2-c2ccccc2O1,"[-0.127516, -0.241481, 0.535544, -0.502598, 0.227816, -0.423873, -0.27119, 0.138746, -0.260788, -0.193978, -0.114368, -0.00817, 0.05035, -0.163744, -0.11546, -0.092837, -0.198889, 0.199711, -0.266906, 0.106605, 0.10667, 0.111544, 0.136783, 0.131783, 0.138834, 0.119762, 0.127328, 0.132881, 0.127963, 0.119963, 0.117653, 0.107969, 0.108431, 0.135461]"
Cc1c2c(c(C)n1C(=O)OC(C)(C)C)SCS2,"[-0.376341, 0.155141, -0.126531, -0.127085, 0.161775, -0.378904, -0.200594, 0.691216, -0.541406, -0.330235, 0.454999, -0.441825, -0.440655, -0.426519, -0.02862, -0.156761, -0.030172, 0.126706, 0.121383, 0.121271, 0.127164, 0.126469, 0.12706, 0.128303, 0.129108, 0.126063, 0.129042, 0.126433, 0.12777, 0.124734, 0.124179, 0.125099, 0.125869, 0.125866]"
S(=O)(=O)(NN1C(=O)c2c(cccc2)NC1(C)C)c1ccc(C)cc1,"[1.131458, -0.548216, -0.564746, -0.439152, -0.163699, 0.480222, -0.505758, -0.176971, 0.254469, -0.221999, -0.050199, -0.151973, -0.061042, -0.456106, 0.426762, -0.442061, -0.441365, -0.12579, -0.070084, -0.157051, 0.187082, -0.379239, -0.153226, -0.074516, 0.287583, 0.125316, 0.106753, 0.10773, 0.111888, 0.308218, 0.137991, 0.135828, 0.13224, 0.12947, 0.127075, 0.133613, 0.121036, 0.119227, 0.121517, 0.123931, 0.127477, 0.12095, 0.125357]"
COc1ccc2c(c1)CCCC2(C#N)NCC(F)(F)F,"[-0.130083, -0.213, 0.27481, -0.248617, -0.083669, -0.06949, 0.106868, -0.282213, -0.167607, -0.115875, -0.207456, 0.206658, 0.258014, -0.435393, -0.430175, -0.198932, 0.761142, -0.246615, -0.248755, -0.26298, 0.109088, 0.096511, 0.097114, 0.123715, 0.111737, 0.132542, 0.087863, 0.09287, 0.083686, 0.079037, 0.098032, 0.106258, 0.270372, 0.12984, 0.114704]"
NCCCCC1=C(c2ccncc2)N=C2C=CC=CC12,"[-0.694768, 0.073296, -0.168386, -0.117343, -0.156109, 0.009627, 0.087914, 0.108327, -0.189532, 0.094169, -0.356894, 0.094382, -0.178762, -0.419846, 0.258082, -0.185565, -0.057234, -0.128281, -0.083975, -0.091916, 0.279653, 0.271853, 0.054381, 0.051512, 0.06619, 0.075487, 0.069428, 0.06665, 0.083971, 0.084024, 0.122779, 0.086415, 0.086521, 0.122393, 0.126606, 0.110928, 0.110128, 0.101693, 0.132201]"
COCCCC(=O)NCSc1nc2cc(C)ccc2[nH]1,"[-0.136162, -0.262485, 0.06558, -0.140108, -0.269849, 0.580095, -0.555549, -0.410956, 0.039455, -0.131572, 0.306129, -0.493342, 0.155407, -0.239788, 0.146222, -0.368986, -0.174559, -0.188311, 0.133024, -0.339154, 0.100104, 0.075835, 0.075464, 0.041786, 0.046758, 0.086762, 0.087469, 0.102331, 0.118436, 0.310757, 0.110124, 0.104662, 0.123945, 0.11337, 0.113785, 0.11502, 0.108046, 0.119733, 0.330524]"
C=CC[C@]1(O)C(=O)N(Cc2ccc(OC)cc2)c2ccccc21,"[-0.33763, -0.007897, -0.199197, 0.222733, -0.531073, 0.411572, -0.499946, -0.161186, -0.04991, 0.038035, -0.110703, -0.208573, 0.260709, -0.217618, -0.133118, -0.241829, -0.119209, 0.145044, -0.189552, -0.07744, -0.129691, -0.094553, -0.104474, 0.129705, 0.139297, 0.086995, 0.100714, 0.108567, 0.383641, 0.101824, 0.087003, 0.108192, 0.128345, 0.096514, 0.096369, 0.110134, 0.119696, 0.106798, 0.113065, 0.108043, 0.103959, 0.106645]"
Nc1oc2c(c1-c1nc3c(s1)CCCC3)C(=O)CCC2,"[-0.643915, 0.436335, -0.224275, 0.22905, -0.203713, -0.220134, 0.192436, -0.433987, 0.156302, -0.079097, -0.004639, -0.135384, -0.118718, -0.115749, -0.171636, 0.478493, -0.482225, -0.255177, -0.098756, -0.206706, 0.355121, 0.336212, 0.080817, 0.086023, 0.071241, 0.072225, 0.068738, 0.069826, 0.087542, 0.082469, 0.109494, 0.109317, 0.078329, 0.081021, 0.103115, 0.110006]"
Cc1cc(C)c(C)c(NS(=O)(=O)CCN)c1C,"[-0.366352, 0.104312, -0.235237, 0.098968, -0.362305, 0.021802, -0.354225, 0.110081, -0.55516, 1.213448, -0.613197, -0.581607, -0.341499, 0.095783, -0.68755, 0.015402, -0.359085, 0.117314, 0.113634, 0.117725, 0.106841, 0.112325, 0.116528, 0.115252, 0.109023, 0.116003, 0.116605, 0.313323, 0.148122, 0.137129, 0.073862, 0.046339, 0.286678, 0.29429, 0.112361, 0.118207, 0.12486]"
CC[C@H](OC(=O)CCC(=O)O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,"[-0.319993, -0.140077, 0.148271, -0.296375, 0.625401, -0.541451, -0.258837, -0.287245, 0.695717, -0.537877, -0.568621, 0.090747, -0.202183, 0.045344, -0.191884, 0.045601, -0.191154, 0.044036, -0.192943, -0.208389, -0.21297, 0.097527, 0.103344, 0.101934, 0.076066, 0.078613, 0.041643, 0.128675, 0.130156, 0.129428, 0.130171, 0.424025, 0.079187, 0.075128, 0.04495, 0.069405, 0.071602, 0.044822, 0.068522, 0.070328, 0.045731, 0.070111, 0.070786, 0.077093, 0.072504, 0.077239, 0.075893]"
Cn1c(=O)c2c(nc3n2CC(=O)N3c2ccc(F)cc2F)n(C)c1=O,"[-0.202446, -0.186577, 0.466271, -0.540483, -0.166599, 0.261135, -0.501681, 0.384308, -0.050266, -0.152614, 0.516582, -0.466363, -0.188673, 0.054344, -0.106281, -0.236342, 0.332024, -0.155267, -0.35065, 0.258393, -0.124512, -0.12708, -0.198726, 0.565817, -0.57036, 0.11536, 0.125717, 0.115821, 0.148281, 0.149656, 0.131085, 0.15207, 0.183417, 0.132202, 0.115276, 0.117161]"
CC1(C)OCC(C2OC3OC(C)(C)OC3C2N)O1,"[-0.470125, 0.548208, -0.469992, -0.347187, -0.001228, 0.109675, 0.092385, -0.337358, 0.299374, -0.387901, 0.553902, -0.461898, -0.469308, -0.370576, 0.088655, 0.091567, -0.698058, -0.360267, 0.129294, 0.131883, 0.132492, 0.132148, 0.12664, 0.134227, 0.066265, 0.078771, 0.064911, 0.060039, 0.049496, 0.132864, 0.130932, 0.132469, 0.133495, 0.137354, 0.119708, 0.080773, 0.042291, 0.282724, 0.291355]"
CS(=O)(=O)Nc1nccc(OC2CC2)c1Br,"[-0.529373, 1.298278, -0.608639, -0.587611, -0.548122, 0.384781, -0.413428, 0.13394, -0.315073, 0.28319, -0.227512, 0.161766, -0.269653, -0.260233, -0.168266, -0.057595, 0.190346, 0.201566, 0.184542, 0.319617, 0.093695, 0.137784, 0.079264, 0.126243, 0.132941, 0.13661, 0.120943]"
CN(C)CC(=O)N1c2ccccc2CCc2ccc(NC(N)=O)cc21,"[-0.233045, -0.096354, -0.224688, -0.166258, 0.51463, -0.540251, -0.22115, 0.113034, -0.145741, -0.09902, -0.098385, -0.151809, 0.046194, -0.161358, -0.141782, 0.00314, -0.126937, -0.209618, 0.259532, -0.476868, 0.746482, -0.775592, -0.6088, -0.279544, 0.152588, 0.078118, 0.096847, 0.104394, 0.092089, 0.078833, 0.100776, 0.087741, 0.094928, 0.110609, 0.10674, 0.102373, 0.109718, 0.091812, 0.090654, 0.087969, 0.082469, 0.106997, 0.129751, 0.325221, 0.355316, 0.351183, 0.137062]"
CC(C)C(N)(CC(=O)O)c1ccc(Br)s1,"[-0.365164, 0.060446, -0.355086, 0.268634, -0.714358, -0.386815, 0.706936, -0.558274, -0.553131, -0.02677, -0.128032, -0.168183, 0.001436, -0.068066, 0.051709, 0.102034, 0.114011, 0.104383, 0.055716, 0.100678, 0.102992, 0.104678, 0.2934, 0.292138, 0.14653, 0.123827, 0.420834, 0.131132, 0.142368]"
COc1c(C)c(OCC=C(C)CO)cc(CO)c1CO,"[-0.12803, -0.243041, 0.156459, -0.061542, -0.338028, 0.218017, -0.224506, 0.089362, -0.237331, 0.087479, -0.365927, 0.073272, -0.549668, -0.313735, 0.047951, 0.090405, -0.539733, -0.142145, 0.101772, -0.541599, 0.104387, 0.087489, 0.091334, 0.115686, 0.114317, 0.115789, 0.069447, 0.068108, 0.112173, 0.116493, 0.116597, 0.118204, 0.071271, 0.049766, 0.376454, 0.108602, 0.057066, 0.074026, 0.36674, 0.05613, 0.062988, 0.3675]"
Cc1sc2c(=O)n(-c3ccccc3)cnc2c1C(N)=O,"[-0.373981, 0.146381, 0.101721, -0.227772, 0.498192, -0.533049, -0.149774, 0.167356, -0.147896, -0.080105, -0.09832, -0.081907, -0.175257, 0.217297, -0.391828, 0.221829, -0.213746, 0.619798, -0.680832, -0.592243, 0.147581, 0.148911, 0.129321, 0.132847, 0.111684, 0.109663, 0.111541, 0.125536, 0.104521, 0.306316, 0.346216]"
O(c1c(C2=NC(C)(C)C(C)(C)N2O)ccc(OC)c1)C,"[-0.189303, 0.264338, -0.140117, 0.305553, -0.474952, 0.277798, -0.391166, -0.389191, 0.212312, -0.402539, -0.388126, -0.098537, -0.417994, -0.067761, -0.284072, 0.295048, -0.209418, -0.128409, -0.36666, -0.126158, 0.115418, 0.11582, 0.115562, 0.114273, 0.116003, 0.115544, 0.116806, 0.109516, 0.113773, 0.110509, 0.117484, 0.119765, 0.357332, 0.11316, 0.121198, 0.096643, 0.095988, 0.10807, 0.141674, 0.096607, 0.097684, 0.110522]"
CC1CN(C(=O)CCn2c(C(F)F)cc3cccnc23)CC(C)O1,"[-0.391655, 0.214816, -0.111739, -0.190809, 0.519019, -0.551195, -0.289768, -0.00442, -0.066051, 0.005137, 0.416734, -0.214206, -0.229246, -0.264042, -0.014772, -0.07051, -0.185834, 0.097619, -0.39829, 0.25134, -0.105649, 0.223995, -0.391862, -0.333062, 0.118549, 0.119395, 0.119995, 0.032741, 0.092583, 0.096631, 0.111296, 0.125761, 0.085985, 0.094329, 0.047143, 0.147558, 0.116931, 0.116717, 0.081075, 0.102236, 0.085724, 0.033973, 0.119484, 0.118616, 0.117726]"
c1ccc(Cc2nnc3sc(C4COCCO4)nn23)cc1,"[-0.100303, -0.090475, -0.152114, 0.108793, -0.237742, 0.2513, -0.299304, -0.292371, 0.161645, 0.052756, 0.105789, 0.118772, 0.000562, -0.271724, 0.025522, 0.02, -0.279982, -0.204218, 0.047917, -0.151265, -0.089266, 0.101541, 0.099312, 0.107818, 0.120793, 0.133276, 0.080898, 0.061751, 0.093266, 0.052475, 0.074226, 0.090728, 0.042171, 0.114036, 0.103417]"
CN1CCC(O)(c2ccco2)C(C(O)c2ccco2)C1,"[-0.229516, -0.190185, -0.01373, -0.237794, 0.269577, -0.549704, 0.114623, -0.238962, -0.198518, 0.005075, -0.149217, -0.110647, 0.177338, -0.559185, 0.142639, -0.233885, -0.200155, 0.012412, -0.16491, -0.052288, 0.074613, 0.097588, 0.099309, 0.047717, 0.058394, 0.10083, 0.096959, 0.376644, 0.143456, 0.138314, 0.115281, 0.081318, 0.061235, 0.373566, 0.144794, 0.13841, 0.113876, 0.083711, 0.061016]"
CNS(=O)(=O)CC(=O)NCC(C)(c1ccccc1)c1ccccc1,"[-0.154574, -0.514347, 1.219605, -0.565187, -0.594336, -0.461745, 0.595717, -0.554459, -0.412219, -0.026636, 0.086104, -0.388126, 0.054725, -0.137968, -0.099385, -0.110729, -0.092877, -0.144096, 0.056557, -0.147562, -0.090109, -0.111194, -0.093906, -0.132873, 0.109259, 0.110316, 0.088603, 0.318483, 0.18288, 0.182708, 0.275145, 0.094443, 0.074823, 0.115817, 0.114733, 0.117391, 0.106615, 0.104526, 0.101451, 0.101616, 0.097414, 0.105338, 0.104493, 0.103933, 0.104287, 0.105347]"
O=c1cc(-c2c(O)cc(O)cc2O)oc2cc(O)cc(O)c12,"[-0.521205, 0.465935, -0.368676, 0.31163, -0.309811, 0.365125, -0.479544, -0.433617, 0.392737, -0.492563, -0.431428, 0.359667, -0.472123, -0.212262, 0.293413, -0.386704, 0.397744, -0.483451, -0.445967, 0.38524, -0.457744, -0.286173, 0.16145, 0.392812, 0.154865, 0.413124, 0.15538, 0.404607, 0.161316, 0.407769, 0.151484, 0.40697]"
CCCOc1cc(OC)cc2c1CCNC2C#CC(=O)O,"[-0.328196, -0.10625, 0.066194, -0.234582, 0.244218, -0.393441, 0.295463, -0.20939, -0.133555, -0.318147, 0.048465, -0.073896, -0.169137, 0.023421, -0.442648, 0.156298, 0.0252, -0.273189, 0.739372, -0.554195, -0.55841, 0.10389, 0.099886, 0.100812, 0.077783, 0.078852, 0.06477, 0.062768, 0.121301, 0.097506, 0.098013, 0.109807, 0.13084, 0.087211, 0.09026, 0.039572, 0.071106, 0.25732, 0.074823, 0.429885]"
Cn1c(=O)c2c(nc(SCC#N)n2CC#N)n(C)c1=O,"[-0.203455, -0.180936, 0.467843, -0.530392, -0.169162, 0.27444, -0.462146, 0.227827, -0.001652, -0.17618, 0.327915, -0.444271, -0.014126, -0.061171, 0.299421, -0.419205, -0.123605, -0.20239, 0.566159, -0.558748, 0.117637, 0.120139, 0.127354, 0.166923, 0.178997, 0.140154, 0.160782, 0.129196, 0.116593, 0.126061]"
Nc1nc(N)c(CCCCc2ccccc2)c(N)n1,"[-0.706172, 0.62109, -0.640625, 0.453994, -0.670043, -0.289023, -0.117962, -0.136, -0.118259, -0.173868, 0.110392, -0.159637, -0.097849, -0.118845, -0.095835, -0.164158, 0.45661, -0.671142, -0.640098, 0.346157, 0.350588, 0.340235, 0.333585, 0.075135, 0.075309, 0.072511, 0.072227, 0.070972, 0.070902, 0.081866, 0.082677, 0.103161, 0.101217, 0.101976, 0.100077, 0.105787, 0.33964, 0.333407]"
N#Cc1c(N)ncc2c3ccccc3n(CCCN3CCOCC3)c12,"[-0.475286, 0.294605, -0.222511, 0.440963, -0.65392, -0.459392, 0.125322, -0.131094, -0.014459, -0.129709, -0.127044, -0.096179, -0.192173, 0.125565, -0.066123, -0.003708, -0.170475, -0.02864, -0.211733, -0.07818, 0.0416, -0.307923, 0.047478, -0.072844, 0.150383, 0.348036, 0.350882, 0.096592, 0.1148, 0.10426, 0.104892, 0.115296, 0.07893, 0.081931, 0.085456, 0.084361, 0.054445, 0.07465, 0.091019, 0.066406, 0.064971, 0.045951, 0.074396, 0.047359, 0.069581, 0.061261]"
O(c1nc(C)c2c(c1C#N)N=CN(CCC)C2=C)C,"[-0.202444, 0.406744, -0.474294, 0.336731, -0.40119, -0.191018, 0.254248, -0.198227, 0.318959, -0.466018, -0.449028, 0.224185, -0.090665, -0.033645, -0.099366, -0.324345, 0.232618, -0.482877, -0.124532, 0.132797, 0.138042, 0.125991, 0.103744, 0.090718, 0.081941, 0.072862, 0.078398, 0.102714, 0.103155, 0.107314, 0.15101, 0.15752, 0.102607, 0.113181, 0.102167]"
Cc1ccc(SC=C(O)N2CCOCC2)cc1,"[-0.373388, 0.142344, -0.157616, -0.140775, 0.052633, -0.0679, -0.461082, 0.431424, -0.500911, -0.185245, -0.053005, 0.043542, -0.306629, 0.044967, -0.057249, -0.144126, -0.152583, 0.114167, 0.114984, 0.114046, 0.106531, 0.101014, 0.128617, 0.409618, 0.092844, 0.073206, 0.056037, 0.075151, 0.051848, 0.078472, 0.082296, 0.066036, 0.110914, 0.109819]"
Nc1cccc(I)c1C(=O)O,"[-0.644842, 0.317499, -0.231843, -0.037461, -0.18562, 0.074698, -0.089872, -0.229628, 0.680493, -0.556764, -0.538486, 0.33313, 0.324851, 0.1268, 0.111247, 0.11931, 0.426486]"
Brc1ccc(C2SCC(=O)N2C(C)C)cc1,"[-0.142676, 0.111874, -0.131094, -0.108713, 0.038904, 0.075492, -0.127316, -0.274217, 0.537233, -0.553089, -0.237242, 0.226583, -0.393382, -0.386627, -0.122845, -0.133572, 0.126005, 0.113139, 0.079703, 0.140425, 0.150725, 0.064364, 0.112514, 0.124615, 0.119045, 0.121485, 0.114544, 0.109719, 0.119261, 0.125142]"
COc1ccc(N2CCC(Nc3cnoc3C)CC2)cc1,"[-0.129925, -0.222222, 0.245314, -0.207595, -0.156947, 0.144367, -0.225998, -0.014952, -0.216767, 0.164719, -0.411743, 0.046344, -0.070858, -0.23996, -0.08407, 0.160802, -0.384886, -0.20085, -0.022893, -0.164238, -0.234858, 0.107983, 0.093644, 0.093265, 0.129167, 0.115047, 0.048506, 0.075663, 0.084128, 0.087562, 0.050379, 0.263197, 0.14241, 0.146376, 0.129811, 0.130413, 0.087695, 0.08797, 0.077036, 0.048362, 0.11013, 0.118472]"
O=C1c2c(O)ccc(O)c2C(=O)C2=C1c1c(O)cc(C)cc1C[C@H]2O,"[-0.437069, 0.411705, -0.160176, 0.317096, -0.462323, -0.190806, -0.151327, 0.324005, -0.472747, -0.18943, 0.403905, -0.453147, -0.113484, -0.008402, -0.140872, 0.321589, -0.503257, -0.30488, 0.210755, -0.377036, -0.260163, 0.117162, -0.229654, 0.243817, -0.583708, 0.401662, 0.139277, 0.1453, 0.383444, 0.373964, 0.138326, 0.121044, 0.124966, 0.122758, 0.117669, 0.105709, 0.110481, 0.040351, 0.363499]"
OCCn1cnc(-c2cccc(Br)c2)c1,"[-0.551127, 0.093284, -0.06833, 0.034722, 0.074712, -0.430862, 0.110611, 0.071456, -0.130096, -0.07107, -0.160523, 0.124376, -0.150516, -0.192207, -0.175018, 0.381289, 0.051136, 0.052789, 0.099589, 0.100162, 0.123101, 0.111455, 0.112508, 0.121875, 0.12411, 0.142572]"
N#Cc1nc2cc3c(cc2n1C1CCNC1)OCCO3,"[-0.390955, 0.23349, 0.220992, -0.428187, 0.149772, -0.250587, 0.140406, 0.165599, -0.294791, 0.111332, -0.110248, 0.1232, -0.20379, 0.015559, -0.425329, -0.051891, -0.230216, 0.018139, 0.013692, -0.234717, 0.155985, 0.143562, 0.060755, 0.095823, 0.093029, 0.076392, 0.058743, 0.240916, 0.08431, 0.066754, 0.080895, 0.093827, 0.09855, 0.078989]"
OC1(c2cncnc2)CCN(Cc2ccccc2)CC1,"[-0.587106, 0.330573, -0.082167, 0.10403, -0.373286, 0.241584, -0.37412, 0.103434, -0.23291, -0.017304, -0.209663, -0.077271, 0.082955, -0.13839, -0.097412, -0.112006, -0.098815, -0.156364, -0.012782, -0.249209, 0.386394, 0.100291, 0.082725, 0.088721, 0.089464, 0.114348, 0.058794, 0.074575, 0.082725, 0.054551, 0.101856, 0.102968, 0.102021, 0.102172, 0.10445, 0.042701, 0.064704, 0.097489, 0.105277]"
O=c1nc(N)ccn1[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1N=C,"[-0.604453, 0.645727, -0.623852, 0.533736, -0.659887, -0.389843, 0.124043, -0.182696, 0.243914, -0.337137, 0.08832, 0.054375, -0.547242, 0.154597, -0.545738, 0.009484, -0.266068, -0.008025, 0.353749, 0.348388, 0.149784, 0.105333, 0.062882, 0.045616, 0.074021, 0.066771, 0.384983, 0.05391, 0.376214, 0.086398, 0.098863, 0.103834]"
CC1CCCN(S(=O)(=O)N2CC=C(c3ccccc3)CC2)C1,"[-0.365086, 0.066627, -0.160684, -0.143762, -0.008317, -0.310756, 1.169745, -0.588179, -0.586405, -0.309064, 0.013849, -0.186421, 0.049578, 0.0625, -0.146768, -0.092059, -0.109095, -0.09373, -0.147858, -0.175348, -0.004137, -0.04559, 0.10601, 0.10883, 0.105432, 0.054719, 0.074187, 0.076455, 0.083674, 0.076492, 0.062555, 0.073224, 0.09214, 0.070548, 0.11511, 0.103216, 0.102193, 0.102785, 0.104114, 0.105286, 0.093247, 0.097967, 0.06895, 0.080945, 0.065517, 0.087364]"
O=C(O)c1cc2ccccc2c(S(=O)(=O)O)c1O,"[-0.54957, 0.664687, -0.547676, -0.203703, -0.049012, 0.03911, -0.117674, -0.10839, -0.052851, -0.149613, 0.109576, -0.309457, 1.302668, -0.6001, -0.586314, -0.628363, 0.353719, -0.458846, 0.450112, 0.129155, 0.117289, 0.111056, 0.114401, 0.114697, 0.453233, 0.401868]"
COc1ccc(CC2=Nc3cc[nH]c(=O)c3C2=O)cc1,"[-0.133471, -0.215733, 0.257302, -0.236383, -0.12117, 0.084968, -0.230681, 0.237135, -0.408722, 0.289563, -0.272296, 0.162401, -0.315872, 0.554205, -0.573795, -0.345842, 0.390634, -0.408563, -0.123639, -0.208796, 0.096172, 0.110383, 0.096253, 0.11788, 0.110144, 0.117087, 0.119174, 0.152569, 0.121146, 0.337824, 0.111099, 0.129023]"
Brc1ccc(N=NC=C2N[C@@H]3[C@@H](NC2=O)CCCC3)cc1,"[-0.142414, 0.112674, -0.133298, -0.131747, 0.161247, -0.213569, -0.098879, -0.156182, 0.117045, -0.346809, 0.109043, 0.12163, -0.44579, 0.507999, -0.55095, -0.180491, -0.12413, -0.121868, -0.176973, -0.139893, -0.129479, 0.127088, 0.122923, 0.10944, 0.283892, 0.053406, 0.052262, 0.323931, 0.084735, 0.087913, 0.076358, 0.073519, 0.076331, 0.072341, 0.085803, 0.089486, 0.1179, 0.125506]"
Cc1n[nH]c2ccc(F)c(Oc3cc(C#N)cc(C#N)c3)c12,"[-0.383552, 0.222164, -0.301548, -0.166212, 0.159694, -0.158564, -0.192389, 0.167136, -0.135952, 0.110624, -0.201595, 0.275672, -0.213799, 0.088783, 0.280283, -0.420694, -0.148427, 0.081859, 0.277592, -0.420564, -0.189546, -0.168922, 0.126987, 0.13111, 0.134544, 0.315783, 0.133097, 0.14772, 0.144176, 0.144786, 0.159752]"
O=C(c1ccccc1Cl)n1ncc(=O)[nH]c1=O,"[-0.416825, 0.513717, -0.117587, -0.067455, -0.098112, -0.049682, -0.155565, 0.139797, -0.099945, -0.13382, -0.123657, -0.086076, 0.55958, -0.512898, -0.471187, 0.637516, -0.529575, 0.123135, 0.116587, 0.117137, 0.13776, 0.146775, 0.370378]"
S1C(=O)NC(C(=O)NCCO[N+]([O-])=O)C1c1occc1,"[-0.123576, 0.514618, -0.512417, -0.432348, 0.057028, 0.50293, -0.519531, -0.423137, 0.003301, 0.011258, -0.228453, 0.71558, -0.36243, -0.365726, -0.077345, 0.170472, -0.162934, 0.031784, -0.198729, -0.229894, 0.312838, 0.080252, 0.31185, 0.105885, 0.098921, 0.09148, 0.094608, 0.118398, 0.117127, 0.144118, 0.154077]"
CNc1ccc(C(=O)O)cc1I,"[-0.166298, -0.358739, 0.216628, -0.198346, -0.064681, -0.090314, 0.641281, -0.56306, -0.558973, -0.099802, -0.042284, -0.073864, 0.101172, 0.102379, 0.077206, 0.282067, 0.127387, 0.115483, 0.428692, 0.124066]"
Cc1oncc1C(=O)N1CC2CN(S(C)(=O)=O)CC(C1)O2,"[-0.414489, 0.311124, -0.079592, -0.231874, 0.014148, -0.234261, 0.502136, -0.567713, -0.181778, -0.078305, 0.144088, -0.060507, -0.351162, 1.217123, -0.535205, -0.597439, -0.595983, -0.060826, 0.143336, -0.06808, -0.266676, 0.152939, 0.15159, 0.145771, 0.144105, 0.089604, 0.094366, 0.046471, 0.082993, 0.095908, 0.191526, 0.18534, 0.184363, 0.087933, 0.097223, 0.042564, 0.100488, 0.098752]"
CC1(C(=O)n2nnc3ccccc23)CC2C=CC1C2,"[-0.377415, 0.052664, 0.48485, -0.44622, -0.047025, -0.065393, -0.229229, 0.104745, -0.124838, -0.101145, -0.073881, -0.159797, 0.092162, -0.218263, 0.039033, -0.148555, -0.15641, -0.015968, -0.192616, 0.127434, 0.126605, 0.11409, 0.130781, 0.111104, 0.113908, 0.114075, 0.082934, 0.09266, 0.07165, 0.117666, 0.123347, 0.082812, 0.084402, 0.089832]"
CCC1(CO)CCCN(c2cc(C)c(C(=O)O)c(C)n2)C1,"[-0.325797, -0.130147, 0.093063, 0.068074, -0.538781, -0.174118, -0.140057, -0.015227, -0.127996, 0.354286, -0.352494, 0.232649, -0.372091, -0.299662, 0.653767, -0.584746, -0.544333, 0.351264, -0.405265, -0.469604, -0.07973, 0.09867, 0.104246, 0.098855, 0.069148, 0.073661, 0.046678, 0.050915, 0.371978, 0.074142, 0.079939, 0.086978, 0.083745, 0.074289, 0.059654, 0.118926, 0.123854, 0.127531, 0.112579, 0.415019, 0.134452, 0.118183, 0.130066, 0.079303, 0.074132]"
O=C(NC(c1nnn(C2C=CCCC2)n1)C1CC1)c1ccccc1,"[-0.562728, 0.534701, -0.427564, 0.095561, 0.245851, -0.29935, -0.124967, 0.229546, 0.100448, -0.199416, -0.06995, -0.123136, -0.11094, -0.176579, -0.351432, -0.058352, -0.232608, -0.233268, -0.035618, -0.118893, -0.092971, -0.095241, -0.092269, -0.112975, 0.297012, 0.102728, 0.090809, 0.116316, 0.097752, 0.081637, 0.084206, 0.07787, 0.074647, 0.088381, 0.090162, 0.093551, 0.116842, 0.1142, 0.11459, 0.119962, 0.110746, 0.10847, 0.106904, 0.108867, 0.116499]"
COc1c(N)c(C)c(Cl)c(C)c1C(=O)c1ccc(N)cc1,"[-0.130076, -0.229962, 0.097816, 0.144891, -0.652146, -0.006351, -0.349934, 0.025073, -0.114539, 0.058801, -0.362085, -0.166639, 0.422972, -0.484007, -0.100458, -0.057212, -0.243452, 0.336031, -0.659893, -0.236201, -0.059675, 0.101333, 0.08652, 0.095886, 0.320215, 0.314505, 0.118978, 0.119444, 0.117809, 0.123033, 0.114749, 0.118211, 0.103318, 0.123588, 0.344084, 0.333992, 0.121159, 0.110221]"
CC1CC(Nc2nc3c(cnn3C)c(=O)[nH]2)C(=O)N1c1ccccc1,"[-0.390847, 0.184214, -0.234226, 0.06521, -0.438464, 0.555895, -0.535727, 0.27001, -0.284722, 0.018333, -0.332814, 0.139544, -0.239371, 0.575323, -0.563267, -0.469221, 0.465088, -0.522926, -0.206306, 0.197039, -0.180477, -0.080725, -0.115542, -0.086227, -0.18545, 0.121669, 0.127596, 0.109535, 0.047592, 0.098971, 0.107862, 0.080259, 0.302244, 0.129214, 0.130548, 0.122647, 0.122412, 0.336604, 0.125928, 0.105795, 0.105217, 0.10776, 0.113804]"
O=C(C1CCCN1C(=O)c1cc2ccoc2s1)N1CCCCC1,"[-0.542329, 0.446844, 0.026839, -0.162201, -0.133561, -0.018007, -0.188776, 0.483944, -0.531236, -0.11515, -0.149789, -0.012469, -0.233112, 0.029196, -0.137279, 0.109182, 0.054939, -0.173131, -0.034621, -0.145043, -0.122689, -0.144508, -0.020637, 0.083545, 0.084126, 0.096414, 0.081659, 0.080851, 0.062624, 0.073425, 0.146973, 0.156779, 0.121693, 0.068503, 0.082534, 0.062924, 0.076971, 0.074894, 0.067841, 0.068762, 0.081094, 0.08191, 0.060074]"
CCOC(=O)C1Oc2ccc(Cl)cc2C1CC#N,"[-0.367301, 0.123026, -0.274491, 0.558884, -0.516479, 0.04813, -0.252261, 0.215499, -0.188736, -0.143274, 0.133667, -0.146555, -0.178632, -0.031771, -0.032509, -0.191722, 0.340182, -0.467402, 0.119166, 0.118052, 0.117645, 0.06884, 0.073338, 0.095648, 0.139778, 0.130384, 0.132514, 0.099693, 0.137932, 0.138754]"
Cn1c(=O)sn(-c2cccc3ccccc23)c1=O,"[-0.193442, -0.169543, 0.438379, -0.462306, 0.030051, -0.253155, 0.144657, -0.159014, -0.086964, -0.139478, 0.074896, -0.136716, -0.096588, -0.084469, -0.132018, -0.001142, 0.588326, -0.530453, 0.12749, 0.119336, 0.130172, 0.132016, 0.114813, 0.113855, 0.112308, 0.108669, 0.111046, 0.099274]"
S1C(c2cnn(C)c2)c2c(=O)[nH]n(C3CCOCC3)c2NC(=O)C1,"[-0.121572, 0.044016, -0.035949, -0.034299, -0.343973, 0.223192, -0.250881, -0.164298, -0.238889, 0.504205, -0.532586, -0.358312, -0.099812, 0.110784, -0.229411, 0.072765, -0.301292, 0.071281, -0.231397, 0.264685, -0.435899, 0.604518, -0.539548, -0.301363, 0.089485, 0.120008, 0.115446, 0.132338, 0.114928, 0.141744, 0.30187, 0.056831, 0.090467, 0.094374, 0.044965, 0.073993, 0.046494, 0.07298, 0.09866, 0.099516, 0.33218, 0.128587, 0.169171]"
O=C(Nc1c(-c2ccccc2)nc2ncccn12)OCc1ccccc1,"[-0.573661, 0.722238, -0.468691, 0.15714, 0.070708, 0.063268, -0.148605, -0.089813, -0.098878, -0.091197, -0.118502, -0.488994, 0.41695, -0.397496, 0.134424, -0.227751, 0.076024, -0.066082, -0.306351, 0.032214, 0.069948, -0.152357, -0.093706, -0.105928, -0.091873, -0.144034, 0.317357, 0.109987, 0.104011, 0.106556, 0.106773, 0.114623, 0.093784, 0.138745, 0.122721, 0.087771, 0.086459, 0.110346, 0.105066, 0.104593, 0.102863, 0.10935]"
O=C1CC(O)(C(F)F)Oc2ccc3ccccc3c21,"[-0.455801, 0.47301, -0.402598, 0.398386, -0.564153, 0.347271, -0.193377, -0.198409, -0.302391, 0.289337, -0.203462, -0.074848, 0.036452, -0.135573, -0.103715, -0.076133, -0.154998, 0.088027, -0.244372, 0.154604, 0.15257, 0.410432, 0.056929, 0.143288, 0.120801, 0.109554, 0.107363, 0.105387, 0.11642]"
O=C(NN=C1C(C)=CC[C@H](C(=C)C)C1)c1ccncc1,"[-0.511996, 0.511878, -0.273477, -0.233119, 0.193582, 0.051349, -0.370907, -0.126014, -0.163688, 0.008309, 0.190266, -0.432815, -0.383504, -0.225397, 0.01029, -0.168431, 0.099661, -0.345375, 0.097309, -0.169207, 0.266307, 0.120902, 0.115753, 0.128389, 0.108837, 0.090606, 0.088795, 0.054582, 0.136376, 0.138292, 0.116084, 0.116505, 0.119258, 0.093162, 0.10193, 0.131055, 0.091083, 0.091776, 0.131595]"
Cc1ccccc1C(=O)N1CC(C)(C)NCC1(C)C,"[-0.378988, 0.13482, -0.161318, -0.095693, -0.10621, -0.109477, -0.076511, 0.493679, -0.54981, -0.227325, -0.094943, 0.31779, -0.40386, -0.418204, -0.466141, -0.056953, 0.29538, -0.41095, -0.416734, 0.123386, 0.115235, 0.126419, 0.109105, 0.103792, 0.105168, 0.106845, 0.0782, 0.099762, 0.116367, 0.117386, 0.108476, 0.115151, 0.117911, 0.107215, 0.249074, 0.052167, 0.081032, 0.108101, 0.124321, 0.116108, 0.112754, 0.11452, 0.122954]"
CCn1c(CNC(=O)c2ccco2)cc2ccccc12,"[-0.355593, 0.03063, -0.077092, 0.11153, -0.030681, -0.405503, 0.488082, -0.577131, 0.066649, -0.167981, -0.196378, 0.041734, -0.128854, -0.326702, 0.02086, -0.135972, -0.136728, -0.107484, -0.196321, 0.106312, 0.117806, 0.112785, 0.109432, 0.078624, 0.078077, 0.090062, 0.081649, 0.307406, 0.153843, 0.150117, 0.127015, 0.144418, 0.109794, 0.10043, 0.100717, 0.114447]"
O=C(NC1(C(=O)O)CCc2ccccc21)c1cnccn1,"[-0.527209, 0.498665, -0.435754, 0.131249, 0.612302, -0.53922, -0.522614, -0.186614, -0.161218, 0.087709, -0.148787, -0.094078, -0.104509, -0.119376, -0.027886, 0.076889, 0.053905, -0.278657, 0.054429, 0.053604, -0.279331, 0.285577, 0.422286, 0.097804, 0.105169, 0.092502, 0.09066, 0.111878, 0.105977, 0.10682, 0.114206, 0.114069, 0.107168, 0.102387]"
NC(c1cnc2c(Cl)cc(C(F)(F)F)cn12)C(F)(F)F,"[-0.678657, -0.005129, 0.00591, -0.022821, -0.415869, 0.223414, 0.075216, -0.056512, -0.150043, -0.166894, 0.767294, -0.245732, -0.243672, -0.244159, 0.00952, 0.023993, 0.724119, -0.253045, -0.236175, -0.245977, 0.308507, 0.311156, 0.113077, 0.132925, 0.147248, 0.122304]"
COC(c1ccccc1)n1ncnc1C1(O)CCCCC1,"[-0.125364, -0.268201, 0.214683, 0.004253, -0.132274, -0.093882, -0.09388, -0.09266, -0.109038, 0.033101, -0.307685, 0.144808, -0.45714, 0.190837, 0.287731, -0.54743, -0.224994, -0.110067, -0.125109, -0.113646, -0.201637, 0.084186, 0.110717, 0.086477, 0.039262, 0.107892, 0.104999, 0.103939, 0.108237, 0.109755, 0.121016, 0.376872, 0.097495, 0.075685, 0.070426, 0.073025, 0.06893, 0.064251, 0.075604, 0.071265, 0.103524, 0.074037]"
Cc1cc(C(=O)NC(C#N)c2cccs2)n(C)n1,"[-0.385206, 0.24918, -0.309714, -0.046349, 0.520931, -0.533271, -0.432221, 0.127248, 0.265985, -0.424032, -0.053279, -0.147026, -0.107512, -0.17967, 0.079157, 0.223629, -0.250359, -0.37234, 0.127759, 0.127643, 0.13143, 0.154804, 0.301487, 0.134051, 0.135666, 0.127353, 0.157171, 0.130439, 0.12314, 0.123909]"
O=C1c2ccccc2SCC12COC(c1ccccc1)OC2,"[-0.453519, 0.407625, -0.094341, -0.076724, -0.117393, -0.056312, -0.147916, 0.055514, -0.067339, -0.178782, -0.028016, 0.013472, -0.301525, 0.312261, 0.008381, -0.127263, -0.097105, -0.101668, -0.097079, -0.128881, -0.312112, 0.019799, 0.115728, 0.110194, 0.113348, 0.120608, 0.129907, 0.11317, 0.071399, 0.080357, 0.027431, 0.109818, 0.103943, 0.100994, 0.103962, 0.111032, 0.064857, 0.092174]"
CC1Cc2ccccc2C1NC(=O)CC(C)(C)C(=O)O,"[-0.365535, 0.042336, -0.204573, 0.072697, -0.154076, -0.102665, -0.110172, -0.133174, -0.015306, 0.104778, -0.461788, 0.583766, -0.567733, -0.313613, 0.13294, -0.381288, -0.382749, 0.64157, -0.557084, -0.544154, 0.107432, 0.105859, 0.10842, 0.060398, 0.092704, 0.090304, 0.108357, 0.102838, 0.10423, 0.10302, 0.067751, 0.29934, 0.107997, 0.122413, 0.129461, 0.115867, 0.113722, 0.127479, 0.113161, 0.118647, 0.416418]"
CCC(=O)C(O)(CC)C(C)(O)OCc1ccccc1,"[-0.303889, -0.204899, 0.421101, -0.446531, 0.118845, -0.537681, -0.139111, -0.314575, 0.465053, -0.479997, -0.597369, -0.338449, 0.035697, 0.061728, -0.129363, -0.094873, -0.110362, -0.093159, -0.156665, 0.101416, 0.107909, 0.104863, 0.114748, 0.092986, 0.380795, 0.095373, 0.077525, 0.097346, 0.114704, 0.104672, 0.134221, 0.133708, 0.131438, 0.395874, 0.054789, 0.084704, 0.104872, 0.103873, 0.101399, 0.102409, 0.104878]"
CCOc1ccc2c(c1)c(C(C)O)c(Cl)n2CC,"[-0.376415, 0.119869, -0.275899, 0.250708, -0.238038, -0.163839, 0.088974, 0.008748, -0.266798, -0.188945, 0.319524, -0.419477, -0.584458, 0.127636, -0.071288, -0.0875, 0.03233, -0.35608, 0.109896, 0.118587, 0.11647, 0.049434, 0.066983, 0.118844, 0.115964, 0.130377, 0.054471, 0.120647, 0.116808, 0.106382, 0.357578, 0.072773, 0.088094, 0.116508, 0.105948, 0.115184]"
CCOC(=O)C1CCN(c2c(Nc3cccc(C)c3)c(=O)c2=O)CC1,"[-0.365671, 0.124772, -0.302602, 0.592931, -0.536439, -0.113656, -0.16587, -0.034321, -0.033653, -0.001678, 0.037989, -0.332921, 0.230904, -0.220195, -0.063704, -0.20492, 0.183276, -0.377794, -0.27638, 0.244369, -0.436926, 0.273112, -0.399621, -0.040766, -0.171526, 0.113931, 0.114976, 0.118, 0.064342, 0.06396, 0.090621, 0.093709, 0.099709, 0.08226, 0.079747, 0.298754, 0.108031, 0.105451, 0.104655, 0.119009, 0.120787, 0.118977, 0.12444, 0.079029, 0.098208, 0.101038, 0.091658]"
Cc1c(C)c(=O)n(Cc2nnsc2Cl)[nH]c1=O,"[-0.349896, 0.018252, 0.013289, -0.352149, 0.400246, -0.521681, -0.041574, -0.088605, 0.087622, -0.124637, -0.159834, 0.173517, -0.022264, 0.020858, -0.332923, 0.473294, -0.561048, 0.130432, 0.130379, 0.131493, 0.137959, 0.125429, 0.132204, 0.134397, 0.117426, 0.327816]"
OCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,"[-0.607318, 0.210116, -0.249358, -0.015358, -0.186754, 0.046392, -0.086941, 0.060997, -0.161282, -0.216792, 0.214617, -0.477591, 0.060802, -0.275337, 0.109412, 0.217067, -0.55396, -0.208783, -0.10717, -0.039987, 0.104744, -0.213114, 0.365564, 0.04678, 0.047261, 0.036279, 0.07606, 0.083498, 0.084801, 0.109471, 0.125428, 0.396098, 0.049816, 0.046456, 0.378321, 0.11579, 0.108059, 0.083844, 0.044266, 0.087067, 0.090737]"
CC[C@@H](C)[C@@H](NS(C)(=O)=O)C(=O)N=c1sccn1C,"[-0.323888, -0.103738, 0.042351, -0.363944, 0.015641, -0.570685, 1.276444, -0.534744, -0.599621, -0.618973, 0.53954, -0.541098, -0.551614, 0.309926, 0.057941, -0.241193, -0.036642, 0.006736, -0.21241, 0.098483, 0.096267, 0.098979, 0.060031, 0.069322, 0.059849, 0.106851, 0.107748, 0.109295, 0.088551, 0.315228, 0.181749, 0.188215, 0.18603, 0.17329, 0.139596, 0.129919, 0.123222, 0.117344]"
CC(C)(C)OC(=O)N1CCCC2(CNc3ccc(CN)cc32)C1,"[-0.437737, 0.453188, -0.439045, -0.42154, -0.360722, 0.668594, -0.595886, -0.235239, -0.014998, -0.14649, -0.175705, 0.085776, -0.024147, -0.407274, 0.187127, -0.212013, -0.147455, 0.029933, 0.030637, -0.689157, -0.18631, -0.045425, -0.063327, 0.128099, 0.122816, 0.120611, 0.125318, 0.121261, 0.128822, 0.12024, 0.120681, 0.120063, 0.061254, 0.084478, 0.083365, 0.077883, 0.081013, 0.078642, 0.064667, 0.065997, 0.276508, 0.114395, 0.103692, 0.064096, 0.063882, 0.275623, 0.277124, 0.103181, 0.069248, 0.094256]"
Cc1cn(C2CC(O)C(C(F)(F)OF)O2)c(=O)[nH]c1=O,"[-0.3408, -0.087513, 0.019418, -0.198467, 0.315133, -0.301707, 0.243991, -0.562684, -0.023864, 0.616259, -0.228855, -0.224229, -0.146406, -0.069286, -0.291136, 0.637911, -0.593671, -0.477157, 0.53938, -0.550552, 0.120392, 0.121891, 0.120336, 0.128602, 0.061882, 0.122771, 0.134198, 0.052501, 0.392078, 0.122349, 0.347235]"
COc1c(C)c(Br)cc(C)c1C(N)C(=O)O,"[-0.129354, -0.238638, 0.154877, 0.012663, -0.362972, 0.070254, -0.128117, -0.2276, 0.157793, -0.374623, -0.095861, 0.051121, -0.675273, 0.650664, -0.551309, -0.538254, 0.108675, 0.095998, 0.088138, 0.120222, 0.123964, 0.125256, 0.123742, 0.116141, 0.10977, 0.122504, 0.074371, 0.293548, 0.293687, 0.428612]"
CCNc1ccnc(N2CC3CN(C(=O)N(C)C)CC3(C(=O)O)C2)n1,"[-0.363508, 0.075835, -0.394703, 0.436562, -0.362195, 0.170834, -0.492454, 0.494037, -0.179834, -0.044193, -0.039546, -0.054727, -0.238464, 0.563872, -0.579536, -0.16373, -0.213956, -0.213391, -0.069053, -0.058887, 0.631305, -0.519474, -0.539353, -0.074216, -0.557809, 0.108289, 0.110448, 0.110596, 0.065964, 0.069777, 0.289386, 0.130731, 0.086844, 0.090513, 0.069687, 0.086577, 0.074024, 0.089411, 0.100842, 0.111619, 0.098757, 0.106267, 0.114091, 0.095593, 0.102412, 0.079951, 0.418191, 0.086094, 0.090522]"
CNC(=O)[C@H](C)N[P@@](=O)(O)CNC(=O)OCc1ccccc1,"[-0.156852, -0.371988, 0.505325, -0.593822, 0.125266, -0.384914, -0.650811, 1.247874, -0.796258, -0.681642, -0.253756, -0.407148, 0.699642, -0.578416, -0.333653, 0.034493, 0.058504, -0.143745, -0.08284, -0.106065, -0.092154, -0.141185, 0.100301, 0.0827, 0.10317, 0.269885, 0.082623, 0.124465, 0.1218, 0.116542, 0.319891, 0.455518, 0.148635, 0.144963, 0.324527, 0.098757, 0.08397, 0.100418, 0.104002, 0.105724, 0.105817, 0.110436]"
S1C(=NN=CC2=C(C)C=CCC2(C)C)NC(=O)C1,"[-0.048174, 0.316946, -0.353653, -0.187252, 0.096236, -0.080658, 0.12183, -0.36994, -0.18188, -0.07484, -0.173965, 0.208296, -0.39165, -0.38651, -0.414867, 0.613321, -0.535793, -0.287994, 0.078506, 0.11163, 0.113022, 0.117908, 0.105835, 0.091172, 0.089437, 0.08967, 0.113314, 0.108892, 0.111235, 0.10823, 0.105193, 0.110564, 0.351404, 0.162415, 0.16212]"
Brc1ccc(C2SC(NC(=O)C)=NN2C(=O)C)cc1,"[-0.133431, 0.11552, -0.123645, -0.106679, 0.022197, 0.058066, -0.092508, 0.296488, -0.413898, 0.654177, -0.562024, -0.480229, -0.338533, -0.05535, 0.563286, -0.543612, -0.477161, -0.113572, -0.135347, 0.130774, 0.120618, 0.090518, 0.341146, 0.164807, 0.155288, 0.156721, 0.151, 0.142279, 0.159888, 0.120552, 0.132666]"
c1ccc2c(c1)CCc1ccccc1C21CCNC1,"[-0.107489, -0.109046, -0.14898, 0.006772, 0.065841, -0.159146, -0.169838, -0.150354, 0.05665, -0.153431, -0.105446, -0.110147, -0.146337, 0.010735, 0.073456, -0.214922, 0.011266, -0.434862, -0.032897, 0.101357, 0.101926, 0.104996, 0.102709, 0.078777, 0.086928, 0.085608, 0.084254, 0.099967, 0.100118, 0.102239, 0.096721, 0.089394, 0.088437, 0.071916, 0.052549, 0.240336, 0.069832, 0.060111]"
COc1ccc(C)c(NC(=O)C2CC(=O)N=C3CCCC(O)=C23)c1,"[-0.132516, -0.212812, 0.271251, -0.273741, -0.124513, 0.024291, -0.360138, 0.21289, -0.420968, 0.539482, -0.49242, -0.067765, -0.293678, 0.615241, -0.531161, -0.514609, 0.339945, -0.213124, -0.103082, -0.235893, 0.317249, -0.48059, -0.205265, -0.321705, 0.095047, 0.10853, 0.09427, 0.11874, 0.1075, 0.116161, 0.126018, 0.105312, 0.267002, 0.097033, 0.130068, 0.121349, 0.107884, 0.11807, 0.077685, 0.086264, 0.115484, 0.108985, 0.417089, 0.145141]"
COc1ccc(C(=O)C=[N+]=[N-])cc1Br,"[-0.126419, -0.192352, 0.233717, -0.219483, -0.067405, -0.037541, 0.413709, -0.515033, -0.318319, 0.355558, -0.139148, -0.140958, 0.005103, -0.10731, 0.100732, 0.100736, 0.117987, 0.131431, 0.122417, 0.159838, 0.12274]"
CCC1COCCN1CC(C)(CN)c1ccccc1,"[-0.318894, -0.129603, 0.072965, 0.006005, -0.291575, 0.048313, -0.077138, -0.184534, -0.08775, 0.085242, -0.380134, 0.013925, -0.690575, 0.063783, -0.142294, -0.094639, -0.116869, -0.094031, -0.130622, 0.09212, 0.096824, 0.094077, 0.072196, 0.065141, 0.048647, 0.069214, 0.042594, 0.063048, 0.038791, 0.061545, 0.076244, 0.056412, 0.072942, 0.101429, 0.110232, 0.102064, 0.063919, 0.060568, 0.278324, 0.280281, 0.099949, 0.100283, 0.101664, 0.099429, 0.100488]"
N#CC(Cc1ccccn1)C(=O)N1CCc2ccccc2C1,"[-0.450617, 0.308224, -0.115696, -0.208578, 0.25781, -0.195472, -0.029191, -0.1564, 0.100685, -0.373618, 0.485465, -0.517141, -0.181795, -0.029361, -0.191526, 0.056803, -0.1527, -0.105381, -0.105193, -0.147577, 0.030782, -0.056518, 0.113061, 0.112134, 0.123566, 0.127532, 0.112994, 0.117749, 0.083386, 0.091204, 0.082458, 0.093627, 0.103491, 0.108465, 0.10435, 0.105228, 0.110703, 0.084262, 0.102787]"
ClC(Cl)(Cl)C(P(=O)(OC)OC)O,"[-0.086087, 0.305109, -0.154492, -0.112425, -0.10611, 1.17137, -0.742602, -0.385704, -0.088049, -0.379397, -0.092735, -0.478767, 0.119567, 0.108442, 0.098137, 0.108565, 0.108184, 0.100531, 0.107658, 0.398802]"
O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1c1nc(-c2ccccc2)n[nH]1,"[-0.313032, 0.097308, 0.065033, -0.525443, 0.114386, -0.58206, 0.113357, -0.567304, 0.145667, -0.54727, 0.066389, 0.293222, -0.47734, 0.278378, 0.023585, -0.119782, -0.101469, -0.095828, -0.100954, -0.114081, -0.315393, -0.165856, 0.0621, 0.064864, 0.064442, 0.386886, 0.047056, 0.369601, 0.058261, 0.394956, 0.053559, 0.382922, 0.089052, 0.107117, 0.108158, 0.102228, 0.107548, 0.108476, 0.321262]"
Nc1cccc2c1CCN(CC1COC3(CCCC3)O1)C2,"[-0.67286, 0.25173, -0.249295, -0.083314, -0.212476, 0.046547, -0.064193, -0.171749, -0.029644, -0.213547, -0.108207, 0.167194, 0.007983, -0.356851, 0.484642, -0.257126, -0.108732, -0.110689, -0.24925, -0.382534, -0.066482, 0.306989, 0.329279, 0.115087, 0.099155, 0.102853, 0.077562, 0.086981, 0.069355, 0.068212, 0.066714, 0.082688, 0.050217, 0.062278, 0.07058, 0.092768, 0.093322, 0.065288, 0.064871, 0.065324, 0.06473, 0.094017, 0.094871, 0.073101, 0.082611]"
O=c1n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)C2=C)cc(C)c(=O)[nH]1,"[-0.589777, 0.647584, -0.208074, 0.256503, -0.326355, 0.115184, 0.078378, -0.549645, 0.116031, -0.526276, 0.144254, -0.555949, -0.006394, -0.345659, 0.035485, -0.083779, -0.34152, 0.54437, -0.543118, -0.478794, 0.067572, 0.047574, 0.070505, 0.057915, 0.361946, 0.055454, 0.380911, 0.062434, 0.396107, 0.148189, 0.141902, 0.118493, 0.12404, 0.120114, 0.1205, 0.343893]"
COc1ccc(-n2n[o+]c(O)c2C(F)(F)F)cc1,"[-0.14003, -0.176941, 0.301814, -0.210397, -0.087407, 0.064719, 0.223226, 0.007157, -0.064804, 0.499701, -0.382516, -0.26929, 0.792188, -0.222665, -0.215766, -0.231849, -0.116398, -0.170988, 0.110371, 0.110509, 0.125402, 0.14472, 0.138879, 0.476132, 0.141023, 0.153209]"
Clc1ccc(SC2C(=O)NN=C2CC(C)C)cc1,"[-0.136702, 0.160453, -0.14857, -0.101202, 0.047182, -0.072309, -0.202093, 0.531495, -0.522455, -0.287841, -0.24362, 0.216954, -0.230557, 0.138601, -0.365992, -0.366476, -0.10924, -0.155187, 0.132236, 0.12217, 0.158421, 0.322439, 0.091907, 0.104328, 0.043738, 0.100432, 0.107518, 0.097836, 0.105215, 0.10202, 0.104954, 0.119394, 0.13495]"
C=C(CN1Cc2cccc3[nH]c(=O)n(c23)C[C@@H]1C)C(C)C,"[-0.409808, 0.109767, -0.07751, -0.231581, -0.063703, 0.017837, -0.187646, -0.111598, -0.210238, 0.158214, -0.436149, 0.62313, -0.634833, -0.1998, 0.037999, -0.058757, 0.151198, -0.378447, 0.086975, -0.369951, -0.364655, 0.130888, 0.131125, 0.083296, 0.080199, 0.057709, 0.089796, 0.114815, 0.110011, 0.133606, 0.364093, 0.082328, 0.083819, 0.044806, 0.119438, 0.106861, 0.122145, 0.052901, 0.105982, 0.110372, 0.104696, 0.108802, 0.106551, 0.105317]"
Clc1cc([N+]([O-])=O)c2c(c1)C(OCC)=NCC(=O)N2C,"[-0.100664, 0.154019, -0.160175, -0.005676, 0.578758, -0.363055, -0.377812, 0.128344, -0.06448, -0.126651, 0.383422, -0.251815, 0.120027, -0.366857, -0.435144, -0.105325, 0.509106, -0.502648, -0.15525, -0.217108, 0.152575, 0.14016, 0.0664, 0.064245, 0.116099, 0.116467, 0.117569, 0.103054, 0.115993, 0.125801, 0.115589, 0.125033]"
CC(=O)c1cccc(-n2c(Cc3ccc(O)cc3)n[nH]c2=O)c1,"[-0.467913, 0.51555, -0.491365, -0.025996, -0.09409, -0.079981, -0.14502, 0.196915, -0.244298, 0.293535, -0.241846, 0.071063, -0.120963, -0.217677, 0.323977, -0.510009, -0.242986, -0.111939, -0.341546, -0.276026, 0.597069, -0.60543, -0.166261, 0.145153, 0.146675, 0.146298, 0.115532, 0.114266, 0.132606, 0.128289, 0.117558, 0.111309, 0.130856, 0.408999, 0.128861, 0.106267, 0.335292, 0.117278]"
O=C(O)C1(Cc2csc3ccccc23)CCCN1,"[-0.546838, 0.617668, -0.520995, 0.139249, -0.220184, 0.058864, -0.223304, 0.016935, 0.010968, -0.134306, -0.098957, -0.109807, -0.13365, 0.010487, -0.189781, -0.142475, 0.019162, -0.466638, 0.414518, 0.105231, 0.099332, 0.165181, 0.118419, 0.104636, 0.104981, 0.107605, 0.087697, 0.080908, 0.077374, 0.071588, 0.070338, 0.04918, 0.256618]"
COC(=O)C1C(c2ccccc2)N1Cc1ccccc1,"[-0.125393, -0.247942, 0.603833, -0.539191, -0.138959, 0.006354, 0.069161, -0.123084, -0.091065, -0.102157, -0.096857, -0.147087, -0.22377, -0.048151, 0.08636, -0.145383, -0.090771, -0.110389, -0.096412, -0.137036, 0.104512, 0.1113, 0.104102, 0.116651, 0.087301, 0.10193, 0.102249, 0.101691, 0.102797, 0.104653, 0.062751, 0.088396, 0.102717, 0.100752, 0.100504, 0.101724, 0.103914]"
OC1/C(=C/c2ccccc2F)CNC/C1=C\c1ccccc1F,"[-0.547225, 0.194265, 0.015963, -0.21245, 0.009848, -0.118918, -0.126497, -0.074864, -0.234383, 0.246846, -0.161228, -0.011043, -0.429093, -0.018985, 0.027411, -0.198013, 0.001976, -0.118427, -0.127245, -0.074371, -0.232126, 0.247115, -0.159377, 0.374464, 0.055905, 0.108709, 0.109545, 0.107198, 0.109266, 0.139429, 0.051398, 0.078767, 0.25493, 0.051634, 0.080603, 0.11765, 0.109641, 0.106834, 0.106426, 0.138417]"
Cc1cccc(N2CCN(CC(C)(C)CN)CC2)c1,"[-0.372869, 0.176286, -0.204516, -0.080726, -0.206711, 0.18717, -0.215264, -0.053471, -0.061225, -0.185544, -0.089953, 0.164096, -0.380382, -0.378265, 0.013289, -0.69324, -0.050734, -0.034248, -0.271151, 0.115514, 0.116881, 0.116345, 0.103595, 0.100834, 0.111526, 0.086145, 0.067038, 0.08017, 0.056229, 0.055154, 0.064157, 0.111164, 0.101412, 0.100456, 0.101117, 0.102613, 0.100365, 0.055927, 0.055902, 0.283884, 0.279314, 0.075186, 0.0524, 0.059742, 0.071247, 0.11314]"
C=CC[C@H]1CC(C(=O)O)=C[C@@H](OC(C)C)[C@@H]1NC(C)=O,"[-0.353173, -0.019569, -0.161204, -0.0171, -0.176153, -0.057084, 0.641823, -0.558727, -0.553154, -0.132261, 0.130091, -0.316425, 0.284072, -0.406964, -0.397148, 0.081109, -0.452035, 0.639556, -0.483364, -0.625647, 0.130629, 0.13623, 0.089183, 0.087268, 0.081817, 0.068088, 0.097874, 0.093212, 0.421265, 0.117952, 0.058481, 0.028045, 0.124549, 0.120911, 0.109872, 0.114191, 0.12211, 0.114825, 0.081101, 0.299992, 0.145577, 0.141628, 0.148554]"
CCn1c(-c2cccc(N)c2)cc(=O)n1-c1ccccc1,"[-0.355073, 0.005415, -0.040805, 0.173047, 0.066867, -0.180868, -0.064975, -0.232534, 0.311095, -0.666568, -0.264383, -0.408605, 0.498281, -0.547585, -0.155487, 0.172247, -0.18095, -0.085636, -0.117848, -0.08089, -0.173621, 0.114826, 0.105331, 0.110119, 0.069356, 0.089328, 0.111802, 0.106924, 0.121184, 0.326081, 0.318096, 0.124459, 0.180826, 0.108326, 0.10616, 0.100748, 0.106575, 0.128734]"
CCOC(=O)CSC1NC(C(=O)OC)CC1OC,"[-0.37393, 0.126496, -0.305741, 0.64096, -0.54241, -0.307024, -0.158988, 0.09225, -0.425542, 0.03753, 0.562681, -0.524746, -0.251947, -0.124068, -0.236131, 0.158854, -0.274432, -0.12922, 0.114757, 0.119269, 0.118532, 0.064516, 0.069698, 0.140518, 0.128253, 0.085536, 0.266954, 0.084454, 0.10569, 0.105129, 0.111667, 0.102158, 0.10367, 0.047041, 0.104385, 0.08129, 0.081889]"
Cc1nc2n(n1)CCCC2NC(C)C1CCCN1C(=O)OC(C)(C)C,"[-0.40367, 0.383504, -0.479334, 0.204483, 0.1084, -0.432968, -0.042164, -0.146967, -0.183215, 0.094828, -0.467817, 0.153117, -0.389657, 0.060638, -0.170419, -0.134232, -0.008719, -0.23395, 0.670264, -0.612225, -0.355863, 0.453744, -0.437386, -0.437926, -0.421439, 0.138899, 0.133722, 0.13515, 0.08282, 0.09369, 0.092898, 0.083593, 0.091265, 0.088033, 0.072101, 0.244626, 0.043644, 0.100181, 0.115231, 0.112846, 0.054282, 0.072731, 0.075913, 0.077056, 0.075525, 0.057432, 0.078287, 0.128293, 0.125219, 0.122532, 0.127659, 0.122375, 0.121967, 0.116214, 0.120911, 0.123877]"
Cc1c(Br)cnc2nc(C3COC(C)(C)O3)[nH]c12,"[-0.358014, 0.084578, -0.012849, -0.108935, 0.04152, -0.35736, 0.286417, -0.498242, 0.313671, 0.107171, 0.022529, -0.340388, 0.547965, -0.478053, -0.46515, -0.362431, -0.334092, 0.048164, 0.130983, 0.131908, 0.126721, 0.098523, 0.086542, 0.082222, 0.073355, 0.13157, 0.131844, 0.137841, 0.13379, 0.136733, 0.134324, 0.32714]"
CNC(c1ccccc1)c1nnnn1-c1ccccc1C,"[-0.180613, -0.388788, 0.050041, 0.050865, -0.129462, -0.085012, -0.096599, -0.08899, -0.134198, 0.200056, -0.310293, -0.091654, -0.13976, 0.047963, 0.071898, -0.154663, -0.088402, -0.081837, -0.14338, 0.115345, -0.374598, 0.071262, 0.093188, 0.103086, 0.249866, 0.07881, 0.10316, 0.104846, 0.103434, 0.105098, 0.110908, 0.126864, 0.110601, 0.107318, 0.114211, 0.122992, 0.127799, 0.118636]"
CC(C)(Cn1c(=O)[nH]c2ccccc2c1=O)C(N)=O,"[-0.378235, 0.086142, -0.377026, -0.056839, -0.221627, 0.633079, -0.579589, -0.431113, 0.248153, -0.20776, -0.044623, -0.130092, -0.065187, -0.159511, 0.489807, -0.510844, 0.594351, -0.69854, -0.583761, 0.115625, 0.107823, 0.125622, 0.10893, 0.124975, 0.115673, 0.098275, 0.097678, 0.336779, 0.130129, 0.108911, 0.113416, 0.120066, 0.349846, 0.339466]"
O=CN(O)C(c1ccc(OCc2ccccc2)cc1)C,"[-0.484257, 0.33639, -0.018628, -0.438124, 0.113779, 0.020786, -0.117985, -0.244134, 0.260456, -0.242141, 0.029553, 0.067371, -0.141611, -0.092301, -0.106052, -0.095679, -0.153935, -0.208211, -0.114764, -0.392639, 0.067263, 0.387834, 0.064398, 0.109629, 0.119159, 0.074651, 0.07228, 0.111476, 0.101934, 0.100743, 0.104144, 0.10857, 0.128692, 0.100667, 0.115831, 0.132619, 0.122235]"
CN1c2cccc(N)c2C2(CCOCC2)S1(=O)=O,"[-0.187071, -0.253509, 0.173148, -0.259102, -0.052777, -0.271443, 0.295547, -0.652737, -0.209131, 0.04818, -0.21992, 0.069336, -0.290056, 0.068993, -0.223424, 1.098643, -0.559101, -0.555396, 0.122137, 0.122974, 0.103245, 0.113181, 0.106943, 0.119226, 0.282148, 0.33299, 0.107078, 0.106819, 0.039716, 0.083452, 0.042561, 0.084127, 0.106888, 0.106336]"
ClC1(Cl)C2(C)C1CP(=O)(c1ccccc1)C2,"[-0.140828, 0.16793, -0.109292, 0.138894, -0.373243, -0.119131, -0.370499, 0.941399, -0.727892, -0.170738, -0.070869, -0.092958, -0.078123, -0.098834, -0.079733, -0.416721, 0.120393, 0.12453, 0.114252, 0.12362, 0.143107, 0.137785, 0.117451, 0.108896, 0.10743, 0.108279, 0.104379, 0.149537, 0.140982]"
CCNC/C=C(/c1ccc(Br)cc1)c1cccnc1,"[-0.353329, 0.065454, -0.431487, 0.016426, -0.152513, -0.007398, 0.063162, -0.117679, -0.132635, 0.112242, -0.147511, -0.136324, -0.117774, 0.031458, -0.087666, -0.140223, 0.083931, -0.339825, 0.049159, 0.105954, 0.099652, 0.106839, 0.059197, 0.031461, 0.235054, 0.077623, 0.041077, 0.10264, 0.109984, 0.125376, 0.124948, 0.114785, 0.114546, 0.117831, 0.084626, 0.09094]"
Clc1c(Cl)ccc(N=Nc2[nH]c(=O)[nH]c(=O)c2)c1,"[-0.082545, 0.103237, 0.110722, -0.075687, -0.126006, -0.112231, 0.163049, -0.102902, -0.166507, 0.371212, -0.443145, 0.711659, -0.60117, -0.500967, 0.614592, -0.551127, -0.419715, -0.177034, 0.140498, 0.131174, 0.345462, 0.359134, 0.169884, 0.138412]"
S1C(=C(C(=O)N)C(=O)/C=C/c2ccc(OC)cc2)SCC1,"[-0.010975, 0.022223, -0.276083, 0.63045, -0.578212, -0.697434, 0.473938, -0.48447, -0.266738, -0.031381, 0.050041, -0.094091, -0.214872, 0.272365, -0.208619, -0.132799, -0.238546, -0.098153, -0.020542, -0.1333, -0.138933, 0.34756, 0.340508, 0.124539, 0.11236, 0.103927, 0.1321, 0.111572, 0.098477, 0.098772, 0.121156, 0.115811, 0.108012, 0.127149, 0.106439, 0.127748]"
N#CC1CCCC1NS(=O)(=O)CCc1ccccn1,"[-0.470075, 0.287189, -0.026644, -0.139639, -0.116966, -0.187093, 0.167424, -0.600184, 1.218981, -0.590858, -0.600508, -0.310391, -0.171148, 0.271676, -0.20077, -0.032657, -0.160429, 0.092626, -0.369247, 0.110297, 0.088808, 0.087525, 0.07635, 0.080181, 0.094541, 0.089338, 0.055747, 0.319541, 0.146767, 0.129256, 0.11001, 0.109002, 0.126379, 0.113521, 0.117666, 0.083782]"
CN1CCN(c2ccc(C(C)(C)N)c(F)c2C#N)CC1,"[-0.233956, -0.181989, -0.046343, -0.043856, -0.145678, 0.194119, -0.234671, -0.053721, -0.127908, 0.384256, -0.403561, -0.43084, -0.727449, 0.251867, -0.125996, -0.19651, 0.297652, -0.462247, -0.049382, -0.054922, 0.102063, 0.098782, 0.078056, 0.07113, 0.06196, 0.068133, 0.090097, 0.119337, 0.105336, 0.120146, 0.115597, 0.118204, 0.113786, 0.115446, 0.114418, 0.290799, 0.295247, 0.068211, 0.088271, 0.093672, 0.062444]"
S(=O)(=O)(N1C(C(=O)OC)C2C=CC1C2)c1ccccc1,"[1.118108, -0.57773, -0.561499, -0.356279, -0.02396, 0.572731, -0.496232, -0.253275, -0.123442, -0.003596, -0.110755, -0.180611, 0.144764, -0.221701, -0.114629, -0.08087, -0.095706, -0.065083, -0.0886, -0.073677, 0.077004, 0.110858, 0.102873, 0.10738, 0.093192, 0.121355, 0.123386, 0.086363, 0.091956, 0.102216, 0.121611, 0.1165, 0.107804, 0.115009, 0.114535]"
O=C(Nc1c(F)cccc1-n1cccn1)c1ccc(-n2cccn2)cc1,"[-0.53295, 0.533885, -0.414044, 0.056761, 0.236567, -0.127094, -0.217387, -0.053572, -0.175273, 0.074726, 0.143754, -0.079211, -0.235726, -0.000705, -0.322465, -0.06018, -0.076406, -0.158572, 0.156857, 0.136684, -0.079362, -0.230229, 0.005821, -0.308346, -0.170738, -0.088777, 0.304142, 0.144625, 0.119039, 0.134092, 0.13656, 0.144044, 0.121892, 0.125346, 0.126918, 0.135572, 0.144786, 0.123967, 0.123592, 0.101409]"
O=c1[nH]c2ccccc2nc1NCc1ccccc1,"[-0.549274, 0.460855, -0.350584, 0.151209, -0.200197, -0.095056, -0.117438, -0.157567, 0.140861, -0.438477, 0.260543, -0.343875, -0.006245, 0.071265, -0.147222, -0.092286, -0.102343, -0.09472, -0.143827, 0.325621, 0.121551, 0.10632, 0.107614, 0.118639, 0.285137, 0.077301, 0.075892, 0.11057, 0.104568, 0.104702, 0.105645, 0.110815]"
CC1=NCC(=O)N(C)c2ccc(-c3ccc(O)cc3)cc21,"[-0.411674, 0.308314, -0.379394, -0.121699, 0.500083, -0.537796, -0.135965, -0.219644, 0.144494, -0.178742, -0.113847, 0.055891, 0.023683, -0.116166, -0.218871, 0.3252, -0.512402, -0.255286, -0.110519, -0.149565, -0.075719, 0.13646, 0.132524, 0.128965, 0.105658, 0.099922, 0.1072, 0.116323, 0.12288, 0.122985, 0.110302, 0.11002, 0.13147, 0.407435, 0.128139, 0.109891, 0.10945]"
CC(C)(O)C(=O)c1ccc(Cc2ccc(C(=O)C(C)(C)O)cc2)cc1,"[-0.409329, 0.328119, -0.427389, -0.575063, 0.372509, -0.443657, -0.014143, -0.118519, -0.149086, 0.11482, -0.217423, 0.117684, -0.153343, -0.107113, -0.019994, 0.366736, -0.45091, 0.332625, -0.429107, -0.414073, -0.573619, -0.101877, -0.141851, -0.142611, -0.106603, 0.132556, 0.124913, 0.117642, 0.125827, 0.134397, 0.121031, 0.377189, 0.10996, 0.111295, 0.101036, 0.101082, 0.112503, 0.106509, 0.12694, 0.132993, 0.120803, 0.130874, 0.117252, 0.125205, 0.376637, 0.116984, 0.114089, 0.112543, 0.112956]"
CC(C)(Sc1nc[nH]n1)C(=O)N1CCNCC1,"[-0.390221, 0.152905, -0.384346, -0.131115, 0.271016, -0.437387, 0.161259, -0.111431, -0.308551, 0.435805, -0.54943, -0.155287, -0.041433, 0.005994, -0.449577, -0.009258, -0.051593, 0.129944, 0.12952, 0.113808, 0.120537, 0.119378, 0.11751, 0.126871, 0.322219, 0.096613, 0.074733, 0.058662, 0.056471, 0.247744, 0.08427, 0.066109, 0.061947, 0.066311]"
O=C1c2c(cccc2)C(=O)c2c3c(n(OC)c21)cccc3,"[-0.436938, 0.385026, -0.049502, -0.046665, -0.093595, -0.070635, -0.083241, -0.086975, 0.411237, -0.453075, -0.167352, 0.015826, 0.084743, 0.126973, -0.126547, -0.168962, -0.02315, -0.174655, -0.076785, -0.111016, -0.108381, 0.115187, 0.111683, 0.113428, 0.115233, 0.108705, 0.104398, 0.125397, 0.127355, 0.107914, 0.107347, 0.117021]"
CCOC(=O)c1cnc(SC)nc1Sc1nccn1C,"[-0.362676, 0.121965, -0.28885, 0.586575, -0.52651, -0.209023, 0.165407, -0.391991, 0.357735, -0.016, -0.344507, -0.400852, 0.257447, -0.035469, 0.188712, -0.415927, -0.033761, -0.11373, 0.042949, -0.218621, 0.116972, 0.114986, 0.116525, 0.069664, 0.072124, 0.104429, 0.139503, 0.139388, 0.155044, 0.119985, 0.133736, 0.114547, 0.11182, 0.128406]"
O=C1OC(c2ccccc2)(c2ccccc2)C2CNCCN12,"[-0.581241, 0.656787, -0.329974, 0.190671, 0.027996, -0.132528, -0.087885, -0.103886, -0.092227, -0.127829, 0.020666, -0.124178, -0.087263, -0.105333, -0.093786, -0.137511, 0.027366, -0.038454, -0.425, -0.01245, -0.025179, -0.242219, 0.100894, 0.102137, 0.104433, 0.104579, 0.111331, 0.117249, 0.104599, 0.105275, 0.106776, 0.102801, 0.074095, 0.053604, 0.08133, 0.252414, 0.080983, 0.048981, 0.093625, 0.078352]"
Nc1nc2c(ncn2/C=C2\CC2(CO)COP(=O)(O)O)c(=O)[nH]1,"[-0.686096, 0.624286, -0.585115, 0.276034, -0.119547, -0.404315, 0.11718, -0.016193, -0.040649, -0.052891, -0.292074, 0.051138, 0.084719, -0.557064, 0.058243, -0.463027, 1.544014, -0.861843, -0.715364, -0.690945, 0.536678, -0.597886, -0.469598, 0.376718, 0.367518, 0.125775, 0.130061, 0.141472, 0.146562, 0.051116, 0.077755, 0.365892, 0.086653, 0.085326, 0.474129, 0.47014, 0.361197]"
N#CNC(=NC(CC)(CC)CC)Nc1ccncc1,"[-0.523426, 0.451998, -0.413129, 0.515152, -0.496119, 0.275425, -0.140695, -0.318459, -0.140415, -0.324285, -0.154225, -0.318847, -0.481021, 0.296595, -0.268313, 0.121769, -0.390726, 0.113227, -0.269517, 0.350857, 0.06396, 0.082451, 0.101219, 0.099178, 0.106685, 0.078697, 0.074544, 0.095612, 0.103972, 0.100975, 0.07005, 0.080929, 0.103849, 0.105746, 0.100599, 0.311983, 0.128368, 0.086376, 0.085014, 0.133945]"
CC(C)[C@H](O)C(=Cc1ccc(Cl)cc1Cl)n1cncn1,"[-0.356211, 0.054929, -0.366481, 0.163368, -0.543391, 0.078322, -0.202222, 0.047431, -0.104983, -0.164002, 0.1716, -0.122879, -0.219617, 0.115274, -0.074778, 0.112262, 0.092396, -0.424273, 0.149419, -0.321658, 0.111417, 0.102455, 0.109175, 0.044423, 0.110722, 0.113287, 0.095392, 0.061595, 0.350755, 0.134841, 0.130193, 0.136719, 0.14965, 0.140977, 0.123891]"
CN1CCCc2ccc3c(c21)CC(O)(CN)CO3,"[-0.226018, -0.169449, -0.033419, -0.155569, -0.146385, -0.009842, -0.137216, -0.241607, 0.195958, -0.097719, 0.093007, -0.250243, 0.273182, -0.578532, -0.012307, -0.691858, -0.037888, -0.254543, 0.103799, 0.084835, 0.106479, 0.076483, 0.067727, 0.083376, 0.076728, 0.083864, 0.078906, 0.109714, 0.128037, 0.099975, 0.097232, 0.383952, 0.077922, 0.078535, 0.281984, 0.288096, 0.082739, 0.090065]"
CCOc1cc(Cl)cc2cc(C(N)=O)c(=O)oc12,"[-0.378042, 0.114945, -0.224328, 0.194228, -0.272308, 0.167988, -0.121527, -0.21584, 0.005221, 0.005521, -0.225795, 0.615384, -0.693451, -0.593824, 0.580731, -0.512518, -0.218463, 0.143059, 0.123465, 0.113157, 0.126092, 0.064294, 0.077736, 0.143829, 0.14541, 0.138136, 0.35926, 0.337641]"
COc1cc(C)cc(C)c1-c1c(C(=O)O)cc(C)n1C1CC1,"[-0.12946, -0.202433, 0.243624, -0.324892, 0.196453, -0.374069, -0.269711, 0.167578, -0.381328, -0.153994, 0.132696, -0.203248, 0.658192, -0.575127, -0.558657, -0.288033, 0.18193, -0.386546, -0.061872, 0.09377, -0.249036, -0.242523, 0.107492, 0.093769, 0.098175, 0.116692, 0.117252, 0.119323, 0.117578, 0.112112, 0.129913, 0.114211, 0.112024, 0.409297, 0.136645, 0.134885, 0.118365, 0.123627, 0.07457, 0.1231, 0.119742, 0.126472, 0.121441]"
CCOc1ccccc1C1C2CCCCC2(O)CCN1CC(N)=O,"[-0.373126, 0.114283, -0.224351, 0.217328, -0.245354, -0.083502, -0.135429, -0.105171, -0.062256, 0.084733, -0.130428, -0.13959, -0.117439, -0.115277, -0.221948, 0.329191, -0.595069, -0.236565, -0.027581, -0.201797, -0.174086, 0.622177, -0.713128, -0.581613, 0.117607, 0.117624, 0.111252, 0.054421, 0.0647, 0.116355, 0.102009, 0.103533, 0.097424, 0.056568, 0.063, 0.069298, 0.063372, 0.06389, 0.063728, 0.068275, 0.057669, 0.080143, 0.084493, 0.372169, 0.10144, 0.077596, 0.0753, 0.059105, 0.109817, 0.073492, 0.336761, 0.354958]"
O=C(OC)C1=CC2C(=O)OC1C1C(=O)NC(=O)C21,"[-0.51431, 0.578163, -0.252489, -0.128044, -0.148945, -0.060096, -0.10099, 0.585272, -0.490121, -0.303028, 0.19148, -0.191048, 0.582672, -0.488729, -0.514246, 0.580144, -0.49101, -0.137188, 0.106982, 0.114602, 0.105159, 0.142073, 0.133057, 0.101444, 0.122979, 0.359231, 0.116987]"
Cc1ccc2nc(CNC(C(=O)OC(C)(C)C)C(C)C)cc(=O)n2c1,"[-0.368968, 0.111147, -0.085881, -0.185453, 0.352561, -0.497336, 0.308784, -0.056767, -0.404208, -0.023371, 0.578905, -0.550914, -0.316937, 0.448567, -0.436872, -0.435813, -0.422653, 0.099355, -0.361763, -0.361473, -0.400702, 0.514971, -0.562951, -0.081372, -0.037817, 0.125664, 0.125777, 0.126766, 0.128716, 0.14103, 0.068504, 0.077679, 0.229981, 0.054641, 0.126059, 0.128538, 0.121825, 0.128543, 0.120333, 0.127177, 0.123075, 0.122959, 0.121455, 0.055379, 0.110663, 0.10665, 0.10687, 0.105102, 0.107397, 0.103032, 0.156453, 0.126698]"
CN1C(=O)Cc2cc(-c3cc(O)c(C(=O)O)cn3)ccc21,"[-0.206814, -0.107457, 0.52364, -0.550924, -0.303863, 0.036305, -0.165307, -0.004032, 0.256969, -0.318208, 0.391163, -0.470106, -0.290416, 0.664833, -0.568871, -0.527509, 0.143158, -0.400638, -0.097672, -0.198601, 0.128057, 0.111003, 0.125109, 0.11136, 0.147566, 0.147351, 0.121672, 0.147743, 0.39489, 0.427925, 0.094774, 0.112074, 0.124824]"
Cc1nc(NC(=O)C2OCCc3ccccc32)n(C)n1,"[-0.405876, 0.400052, -0.568795, 0.400365, -0.442364, 0.523683, -0.524467, 0.056499, -0.294777, 0.065996, -0.213834, 0.072642, -0.152815, -0.096482, -0.101904, -0.126136, -0.020465, 0.124404, -0.239215, -0.423937, 0.135852, 0.13909, 0.137487, 0.320985, 0.081536, 0.057262, 0.07636, 0.104047, 0.097772, 0.110765, 0.105548, 0.108313, 0.110962, 0.124406, 0.128411, 0.128632]"
CCOn1nnc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12,"[-0.376815, 0.09156, -0.181666, 0.125872, -0.082526, -0.220512, 0.114994, -0.107366, -0.0919, -0.078458, 1.105311, -0.565858, -0.562295, -0.313043, -0.045201, 0.063558, -0.362364, -0.199905, 0.06037, -0.363147, -0.044056, -0.133166, 0.061151, 0.107412, 0.118716, 0.125081, 0.075929, 0.070314, 0.138755, 0.125321, 0.067695, 0.082416, 0.052916, 0.103442, 0.106125, 0.108058, 0.08074, 0.078463, 0.053824, 0.105521, 0.105023, 0.108452, 0.066075, 0.084137, 0.141048]"
O1N=C(c2c(OCc3ccc(OC)cc3)cccc2)CC1CO,"[-0.178442, -0.235589, 0.186087, -0.08058, 0.231981, -0.228422, 0.027958, 0.019029, -0.109797, -0.206243, 0.257765, -0.215172, -0.131048, -0.238911, -0.114787, -0.23007, -0.062311, -0.135272, -0.095938, -0.258793, 0.135052, 0.051288, -0.551321, 0.073605, 0.083315, 0.105093, 0.128949, 0.09584, 0.095916, 0.109833, 0.117021, 0.109395, 0.115401, 0.108432, 0.10916, 0.10524, 0.119995, 0.109416, 0.063742, 0.05924, 0.077626, 0.376317]"
CS(=O)(=O)Nc1cncc(S(N)(=O)=O)c1OC1CC1,"[-0.537296, 1.276245, -0.578306, -0.581681, -0.527697, 0.125976, 0.028525, -0.30971, 0.078571, -0.2366, 1.260451, -0.786089, -0.596255, -0.589521, 0.193537, -0.255485, 0.158061, -0.264363, -0.271107, 0.201675, 0.194235, 0.192023, 0.317828, 0.104552, 0.092442, 0.35789, 0.363573, 0.078184, 0.136545, 0.123059, 0.133036, 0.117703]"
Fc1ccc(C(=O)NN=c2oc3c(cccc3)cc2C(=O)N)cc1,"[-0.164932, 0.30647, -0.219781, -0.088956, -0.069006, 0.49663, -0.518368, -0.265518, -0.325575, 0.375656, -0.194551, 0.251891, -0.02501, -0.100966, -0.125485, -0.051179, -0.199749, -0.037861, -0.179729, 0.615191, -0.595496, -0.680982, -0.069472, -0.225635, 0.141232, 0.119587, 0.294735, 0.120754, 0.11067, 0.112901, 0.137459, 0.132823, 0.30698, 0.351557, 0.117135, 0.146581]"
Nc1ncccc1C(=O)Nc1nnc(C2CCCO2)s1,"[-0.639013, 0.460232, -0.444051, 0.14887, -0.208074, -0.034559, -0.23403, 0.543668, -0.500497, -0.398549, 0.293753, -0.317665, -0.224126, 0.080186, 0.173051, -0.179317, -0.153377, 0.076121, -0.318848, 0.026407, 0.344666, 0.33279, 0.088089, 0.120669, 0.117848, 0.324716, 0.067457, 0.094672, 0.09036, 0.080866, 0.087902, 0.043417, 0.056366]"
CC(C)(C)OC(=O)N1CCC2(CCC(O)O2)CC1,"[-0.434751, 0.454969, -0.436177, -0.425236, -0.356631, 0.663543, -0.603999, -0.240784, -0.003315, -0.241051, 0.31387, -0.210994, -0.234927, 0.429328, -0.614739, -0.395495, -0.242875, -0.001612, 0.124007, 0.121789, 0.127504, 0.122127, 0.126985, 0.119807, 0.121343, 0.12047, 0.120617, 0.068091, 0.087984, 0.10188, 0.088968, 0.085587, 0.096249, 0.092216, 0.10364, 0.03395, 0.382197, 0.102834, 0.100623, 0.072216, 0.059794]"
CC1=N[C@H](c2ccccc2C(F)(F)F)C(=N)N1C,"[-0.426848, 0.407478, -0.509257, 0.024969, 0.090181, -0.125311, -0.072747, -0.094048, -0.088724, -0.175966, 0.76245, -0.25774, -0.249269, -0.249223, 0.385702, -0.685464, -0.170051, -0.205743, 0.152724, 0.14718, 0.145356, 0.102613, 0.109326, 0.110154, 0.112527, 0.117348, 0.31004, 0.103154, 0.112392, 0.116794]"
O=c1c2ccccc2ncn1Cc1cnnn1-c1ccccc1,"[-0.527734, 0.477921, -0.12996, -0.078986, -0.101048, -0.060158, -0.161641, 0.230287, -0.430593, 0.202757, -0.112784, -0.078048, 0.080843, -0.130029, -0.215814, -0.147061, 0.063567, 0.14035, -0.158106, -0.073464, -0.092069, -0.076435, -0.159916, 0.117739, 0.112646, 0.111949, 0.125015, 0.104194, 0.112965, 0.109913, 0.146059, 0.13014, 0.113956, 0.110241, 0.113367, 0.129939]"
CCC(C)(CCNC(=O)c1cncnc1C)c1ccccc1OC,"[-0.318168, -0.134309, 0.167176, -0.38766, -0.216819, 0.04131, -0.416045, 0.53959, -0.548679, -0.18801, 0.119828, -0.380153, 0.265756, -0.416327, 0.353883, -0.415819, -0.054136, -0.130553, -0.139912, -0.08505, -0.24755, 0.211483, -0.175532, -0.135265, 0.100375, 0.099489, 0.095852, 0.066106, 0.075037, 0.103031, 0.111558, 0.110217, 0.07651, 0.080918, 0.064133, 0.083282, 0.295175, 0.095704, 0.083597, 0.135236, 0.142271, 0.142925, 0.106372, 0.099852, 0.105244, 0.11747, 0.096308, 0.109099, 0.095201]"
O=C(N(N(C)C)C)c1cc(OC)c(OC)c(OC)c1,"[-0.542698, 0.466928, -0.076932, -0.033638, -0.255657, -0.258606, -0.253632, 0.018588, -0.270074, 0.183169, -0.191884, -0.130504, 0.009749, -0.201506, -0.138544, 0.1821, -0.181134, -0.130517, -0.295178, 0.116231, 0.114406, 0.087066, 0.111938, 0.083384, 0.113262, 0.116579, 0.117308, 0.10266, 0.132555, 0.100663, 0.09477, 0.094838, 0.090423, 0.086335, 0.100703, 0.099672, 0.10123, 0.11019, 0.125757]"
NCC1(c2ccccc2F)Cc2cccc(N)c2C1,"[-0.679466, 0.010206, 0.105703, -0.066218, -0.126305, -0.12458, -0.075456, -0.234673, 0.248894, -0.152436, -0.217241, 0.082225, -0.208491, -0.091248, -0.2453, 0.252539, -0.654567, -0.070977, -0.208723, 0.279976, 0.274235, 0.065844, 0.07102, 0.108886, 0.106918, 0.109443, 0.138475, 0.094462, 0.091254, 0.104951, 0.100115, 0.112905, 0.308856, 0.315424, 0.083058, 0.090291]"
CCN1C(=O)c2cccc3c(Cl)cc(S(N)(=O)=O)c1c23,"[-0.351067, 0.045488, -0.158744, 0.477557, -0.471739, -0.076391, -0.049953, -0.081457, -0.092345, 0.037943, 0.095686, -0.113519, -0.156681, -0.175754, 1.244512, -0.772627, -0.605152, -0.603741, 0.154427, -0.041193, 0.112416, 0.110226, 0.114263, 0.07769, 0.07766, 0.121727, 0.117336, 0.109769, 0.126789, 0.360435, 0.36644]"
Clc1cc2c(cc1)OCC(=O)N2OC(=O)CCCC,"[-0.134591, 0.155563, -0.227694, 0.053067, 0.168267, -0.16608, -0.158254, -0.215868, -0.074493, 0.464506, -0.470811, -0.020936, -0.213856, 0.607213, -0.489931, -0.279802, -0.102746, -0.073155, -0.328293, 0.133734, 0.141026, 0.130419, 0.116299, 0.135116, 0.12445, 0.133114, 0.074366, 0.081759, 0.069292, 0.067952, 0.099715, 0.100164, 0.100487]"
Cc1ccccc1C(=O)C=c1[nH]c(=O)c(=Cc2cccc(O)c2)s1,"[-0.378928, 0.142884, -0.162813, -0.093019, -0.108759, -0.12089, -0.079816, 0.459572, -0.480414, -0.403081, 0.253885, -0.399078, 0.550239, -0.517562, -0.12407, -0.077802, 0.125324, -0.186721, -0.053159, -0.25968, 0.338608, -0.503958, -0.272135, 0.031693, 0.126017, 0.118402, 0.120645, 0.109748, 0.105011, 0.104657, 0.108379, 0.146524, 0.358461, 0.130264, 0.109814, 0.110303, 0.128654, 0.402206, 0.140593]"
O=C1N=C(Nc2cc(OC)ccc2)C(CC)(CC)C(=O)N1,"[-0.563965, 0.723334, -0.599029, 0.435798, -0.389196, 0.235733, -0.299286, 0.27815, -0.210012, -0.135509, -0.249375, -0.044401, -0.212694, -0.077692, -0.100053, -0.324343, -0.103146, -0.32593, 0.560007, -0.51109, -0.525888, 0.309116, 0.148519, 0.098826, 0.097666, 0.112039, 0.122953, 0.11133, 0.121044, 0.090694, 0.08706, 0.10808, 0.113423, 0.098897, 0.074625, 0.081289, 0.10967, 0.104494, 0.100644, 0.348215]"
O=C(N1N=C(CC)CC1(O)c1ccncc1)COc1ccccc1,"[-0.503696, 0.510446, -0.150491, -0.306036, 0.267194, -0.151856, -0.317289, -0.306558, 0.405322, -0.574893, 0.027385, -0.170555, 0.100346, -0.353287, 0.101028, -0.177488, -0.071879, -0.219623, 0.265613, -0.248592, -0.069345, -0.145471, -0.071801, -0.221165, 0.095716, 0.099581, 0.111315, 0.105094, 0.10884, 0.14638, 0.133305, 0.388006, 0.124057, 0.085509, 0.085282, 0.12103, 0.1005, 0.107739, 0.121788, 0.105759, 0.103679, 0.105066, 0.134047]"
CC(C)CC(CN)NC(=O)c1ccc(I)cc1,"[-0.360531, 0.127519, -0.358588, -0.231904, 0.146287, 0.0201, -0.680182, -0.43752, 0.53374, -0.591137, -0.018718, -0.088736, -0.11545, 0.068343, -0.108004, -0.114561, -0.097726, 0.090683, 0.103964, 0.098635, 0.036889, 0.098613, 0.100328, 0.106117, 0.082254, 0.077278, 0.042887, 0.045485, 0.072015, 0.276963, 0.284375, 0.302745, 0.120341, 0.122373, 0.121761, 0.123362]"
COc1cc(C2CNCC(C)(C)C2)cc(OC)c1OC,"[-0.128633, -0.195656, 0.181023, -0.304881, 0.118328, -0.028498, -0.012311, -0.436157, -0.043952, 0.198684, -0.384956, -0.388621, -0.208873, -0.335386, 0.184859, -0.188925, -0.130878, 3.6e-05, -0.210782, -0.137845, 0.092876, 0.099447, 0.093345, 0.124642, 0.05816, 0.054283, 0.069792, 0.234048, 0.066445, 0.066775, 0.108278, 0.102386, 0.103282, 0.107373, 0.106611, 0.102793, 0.077394, 0.085631, 0.11699, 0.108905, 0.098813, 0.097885, 0.091083, 0.102511, 0.083676]"
O=C1CC(C(=O)Nc2ccccc2)NC(N2CCc3ccccc32)=N1,"[-0.549478, 0.614358, -0.332429, 0.064754, 0.521218, -0.50358, -0.422053, 0.244201, -0.208666, -0.078556, -0.124532, -0.077372, -0.196146, -0.459865, 0.509001, -0.156092, -0.012319, -0.170631, 0.025809, -0.150342, -0.122258, -0.092526, -0.181953, 0.14161, -0.600627, 0.133065, 0.125995, 0.080799, 0.315746, 0.12298, 0.105665, 0.105887, 0.108097, 0.124248, 0.286317, 0.084327, 0.079706, 0.098975, 0.10103, 0.113747, 0.103132, 0.108268, 0.120493]"
N#CCn1nnc(CO)c1C(c1ccccc1)c1ccccc1,"[-0.415748, 0.300187, -0.073525, 0.080594, -0.147415, -0.255943, 0.031229, 0.085704, -0.52319, 0.037892, -0.082276, 0.067129, -0.152632, -0.090379, -0.103599, -0.085934, -0.13789, 0.081505, -0.145498, -0.088383, -0.10401, -0.083612, -0.141146, 0.137405, 0.16244, 0.070658, 0.064848, 0.370152, 0.082523, 0.112305, 0.106059, 0.103789, 0.107925, 0.099337, 0.108645, 0.108473, 0.10497, 0.103424, 0.103987]"
COC(=O)c1cc(O)c2c(c1)Oc1nc3ccccc3nc1O2,"[-0.126554, -0.243744, 0.567221, -0.525519, -0.029067, -0.256336, 0.257199, -0.459097, 0.040688, 0.165938, -0.21895, -0.180915, 0.28612, -0.370703, 0.1578, -0.154118, -0.085668, -0.084865, -0.156975, 0.164198, -0.371111, 0.285297, -0.156034, 0.111874, 0.104138, 0.104522, 0.141421, 0.408842, 0.148168, 0.125584, 0.112112, 0.113052, 0.125482]"
O=C1N(CCOC)C(=O)C(C(=O)NCCOC)C1=O,"[-0.439218, 0.4004, -0.187816, -0.056149, 0.038751, -0.247669, -0.138791, 0.531831, -0.458747, -0.363659, 0.568928, -0.527025, -0.420365, 0.002031, 0.031326, -0.258241, -0.136763, 0.379621, -0.367429, 0.108273, 0.09745, 0.059748, 0.074696, 0.104389, 0.08189, 0.084556, 0.1823, 0.309433, 0.091641, 0.082953, 0.059797, 0.050855, 0.080137, 0.099729, 0.081138]"
CC1=C(Sc2nc3ccccc3[nH]2)C(=O)NC(C)(C)C1,"[-0.390811, 0.242366, -0.177276, -0.044076, 0.304538, -0.470339, 0.148127, -0.167063, -0.124224, -0.112742, -0.193336, 0.143377, -0.339241, 0.548266, -0.596508, -0.478282, 0.364926, -0.420648, -0.415799, -0.268382, 0.127966, 0.124892, 0.136723, 0.122345, 0.103856, 0.104286, 0.122312, 0.331659, 0.319147, 0.117513, 0.120014, 0.115611, 0.125311, 0.118852, 0.120647, 0.121209, 0.114783]"
CNC(=O)OCc1onc(-c2ccccc2)c1COC(=O)NC,"[-0.155597, -0.420127, 0.704604, -0.636822, -0.293496, 0.017663, 0.172779, -0.054102, -0.273871, 0.131257, 0.05134, -0.120564, -0.091876, -0.096239, -0.090347, -0.130427, -0.151786, 0.085719, -0.317891, 0.703205, -0.606773, -0.414069, -0.151054, 0.092978, 0.10261, 0.10865, 0.323103, 0.093845, 0.091492, 0.111596, 0.109222, 0.107825, 0.109804, 0.113734, 0.076581, 0.085671, 0.304825, 0.103898, 0.112402, 0.090243]"
CC(N)(CN(Cc1cccs1)C1CC1)C1CC1,"[-0.398971, 0.313281, -0.724367, -0.09474, -0.183056, -0.077502, 0.01796, -0.181206, -0.116273, -0.203163, 0.037502, 0.098595, -0.256284, -0.257451, -0.085849, -0.242042, -0.241325, 0.115272, 0.112027, 0.10498, 0.28895, 0.278412, 0.067903, 0.050305, 0.084616, 0.084046, 0.122923, 0.119508, 0.148483, 0.05308, 0.117864, 0.116869, 0.107471, 0.118487, 0.081398, 0.107399, 0.101597, 0.108002, 0.105299]"
Clc1ncc(-c2ccccc2)cc1Cn1nnc(C=O)c1,"[-0.09012, 0.235775, -0.351126, 0.074782, 0.022881, 0.056083, -0.142907, -0.090376, -0.096755, -0.087154, -0.144746, -0.123692, -0.015943, -0.081393, 0.133899, -0.131492, -0.211104, 0.021282, 0.310098, -0.40603, -0.100858, 0.100396, 0.109583, 0.108937, 0.104487, 0.105649, 0.110864, 0.129599, 0.117903, 0.123544, 0.049758, 0.158175]"
CCCC1CN(C(=O)C2(COC)CC2)CC1Nc1noc(C)n1,"[-0.331427, -0.065621, -0.159216, -0.035035, -0.053316, -0.150521, 0.45371, -0.569736, 0.009298, 0.035009, -0.240929, -0.136425, -0.239191, -0.24255, -0.077159, 0.129504, -0.422951, 0.468051, -0.390227, -0.119206, 0.494974, -0.442932, -0.561494, 0.100038, 0.094045, 0.100669, 0.062628, 0.06368, 0.079072, 0.074469, 0.07055, 0.073009, 0.067233, 0.05353, 0.055042, 0.079432, 0.098185, 0.079477, 0.107313, 0.124277, 0.115007, 0.125462, 0.085508, 0.079668, 0.075333, 0.306805, 0.159045, 0.159128, 0.158784]"
CC(CN)c1cnc2ccc(Br)cc2c1,"[-0.360696, 0.022232, 0.046191, -0.683981, 0.030832, 0.073835, -0.370034, 0.187052, -0.135278, -0.130479, 0.115795, -0.13513, -0.189891, 0.055496, -0.153001, 0.108824, 0.105949, 0.101754, 0.064545, 0.027375, 0.06333, 0.284689, 0.282676, 0.083354, 0.125994, 0.126389, 0.133641, 0.118537]"
O=C1Nc2c(nccc2)N([C@H](CC)C)c2ncccc21,"[-0.55902, 0.555794, -0.400303, 0.109877, 0.246312, -0.328016, 0.070195, -0.151623, -0.133146, -0.269033, 0.193972, -0.131881, -0.319046, -0.396093, 0.323213, -0.363082, 0.116635, -0.176668, -0.023988, -0.177355, 0.316914, 0.089186, 0.122392, 0.127511, 0.051413, 0.076449, 0.073201, 0.100424, 0.101358, 0.099284, 0.105753, 0.101319, 0.107521, 0.092231, 0.124785, 0.123517]"
O=C(O)CSc1nccnc1N1CCCCC1,"[-0.541613, 0.69125, -0.535142, -0.32575, -0.005085, 0.083805, -0.293451, 0.027698, 0.041506, -0.330432, 0.255811, -0.205943, -0.021889, -0.14482, -0.122729, -0.145918, -0.022711, 0.364817, 0.154638, 0.164526, 0.106459, 0.101033, 0.059757, 0.061083, 0.078276, 0.076043, 0.068471, 0.071995, 0.077249, 0.078906, 0.052783, 0.079378]"
CC1=Cc2scc(S(N)(=O)=O)c2S1(=O)=O,"[-0.349173, 0.015214, -0.156664, 0.018493, 0.197625, -0.182906, -0.096004, 1.248091, -0.794556, -0.575895, -0.59125, -0.166036, 1.056319, -0.548852, -0.545865, 0.139497, 0.143504, 0.139086, 0.154217, 0.171885, 0.364094, 0.359178]"
c1nnc2nc(N3CCOCC3)nc(N3CCOCC3)n12,"[0.060745, -0.230541, -0.37364, 0.444718, -0.552372, 0.496254, -0.1196, -0.065351, 0.043328, -0.306109, 0.041717, -0.063257, -0.538122, 0.474437, -0.199994, -0.06227, 0.03156, -0.288866, 0.035826, -0.063813, -0.173942, 0.124218, 0.097293, 0.080427, 0.05638, 0.079358, 0.081724, 0.055876, 0.082618, 0.104208, 0.078459, 0.100304, 0.059454, 0.086646, 0.058544, 0.086079, 0.090879, 0.086826]"
CN(C)c1ncc(Br)c(N(C)C)c1C#N,"[-0.214886, -0.156005, -0.217793, 0.314318, -0.349114, 0.086916, -0.029692, -0.06854, 0.162959, -0.130914, -0.219998, -0.218047, -0.128211, 0.296725, -0.439107, 0.113631, 0.088878, 0.106594, 0.109231, 0.108852, 0.082666, 0.106721, 0.111722, 0.076257, 0.10819, 0.110657, 0.076706, 0.111283]"
S(=O)(=O)(OC[C@H]1O[C@H](OC(C)C)C=CC1=O)c1ccc(C)cc1,"[1.183864, -0.569531, -0.557906, -0.355428, 0.044571, 0.069818, -0.347565, 0.342172, -0.352842, 0.284724, -0.407604, -0.395284, -0.094917, -0.207823, 0.426372, -0.454183, -0.132818, -0.066378, -0.148424, 0.184114, -0.387433, -0.147533, -0.061648, 0.09611, 0.087273, 0.081786, 0.043526, 0.016923, 0.109196, 0.119786, 0.116974, 0.114181, 0.120458, 0.112458, 0.134769, 0.137651, 0.122749, 0.119548, 0.12322, 0.122754, 0.130869, 0.121084, 0.120365]"
C=CC[C@H](N[C@@H](CO)c1ccccc1)c1ccc2ccccc2n1,"[-0.336371, -0.019484, -0.174735, 0.09553, -0.468815, 0.065863, 0.083627, -0.544492, 0.049905, -0.139685, -0.087773, -0.112344, -0.094951, -0.150847, 0.224781, -0.190176, -0.079137, 0.025605, -0.135375, -0.10165, -0.079875, -0.168134, 0.200467, -0.38629, 0.129007, 0.135686, 0.087404, 0.087154, 0.0949, 0.031786, 0.242348, 0.052131, 0.071729, 0.047792, 0.369386, 0.097624, 0.100356, 0.102026, 0.102706, 0.10204, 0.114946, 0.11525, 0.107549, 0.105976, 0.107187, 0.119375]"
Cn1ncc(Br)c1-c1ccc(N)nc1,"[-0.247404, 0.184818, -0.324474, -0.062991, -0.068865, -0.087391, 0.032473, -0.058934, -0.05518, -0.271652, 0.458658, -0.68041, -0.442649, 0.084683, 0.114864, 0.136823, 0.122872, 0.135312, 0.115044, 0.135236, 0.340609, 0.349013, 0.089548]"
O=c1c(CO)coc2ccc(Br)cc12,"[-0.494982, 0.398626, -0.168673, 0.115274, -0.553115, 0.088459, -0.15019, 0.239939, -0.174679, -0.095462, 0.099172, -0.124941, -0.118414, -0.116161, 0.084073, 0.065512, 0.382913, 0.115015, 0.144313, 0.128899, 0.134421]"
O(C1=C2[C@@H](O)C#C/C=C\C#C[C@@](OC)(C2)CC1(C)C)C,"[-0.230887, 0.131498, -0.105199, 0.270877, -0.548494, -0.156811, -0.078121, -0.047911, -0.051179, -0.059761, -0.150575, 0.338785, -0.289755, -0.127515, -0.224907, -0.266578, 0.185189, -0.385381, -0.378325, -0.13262, 0.075617, 0.372636, 0.123763, 0.124486, 0.076465, 0.083272, 0.104261, 0.095876, 0.110899, 0.098957, 0.103214, 0.112194, 0.108175, 0.114823, 0.110257, 0.106163, 0.110562, 0.104423, 0.086608, 0.085019]"
Cc1cccc(OCC(O)COC2CCOCC2)c1F,"[-0.36178, 0.062229, -0.167414, -0.094775, -0.197467, 0.138998, -0.273513, 0.015257, 0.19606, -0.577396, -0.026304, -0.322526, 0.215026, -0.244793, 0.082848, -0.313321, 0.076909, -0.236789, 0.122196, -0.129553, 0.122201, 0.124671, 0.12155, 0.11194, 0.106493, 0.130851, 0.081473, 0.076258, 0.041984, 0.377623, 0.065233, 0.06659, 0.034933, 0.097079, 0.081861, 0.041574, 0.064824, 0.039004, 0.060403, 0.097811, 0.091751]"
CS(=O)(=O)Nc1c(OC2CC2)cccc1C(=O)O,"[-0.533144, 1.281567, -0.578447, -0.600867, -0.54508, 0.174737, 0.160707, -0.232398, 0.16464, -0.272182, -0.264586, -0.180544, -0.105376, -0.108548, -0.165526, 0.65708, -0.548912, -0.534848, 0.183848, 0.184443, 0.187463, 0.312441, 0.065544, 0.139565, 0.117282, 0.126155, 0.129683, 0.124311, 0.115109, 0.116339, 0.429546]"
O=C1C(Cc2ccccc2)C(O)C=CN1CCC1C=c2ccccc2=N1,"[-0.551245, 0.505642, -0.170253, -0.18372, 0.108356, -0.15192, -0.094179, -0.112643, -0.094495, -0.155594, 0.254721, -0.569607, -0.263543, 0.004161, -0.112001, -0.031105, -0.183254, 0.139894, -0.171753, 0.017823, -0.117479, -0.103804, -0.059705, -0.174678, 0.240632, -0.45365, 0.096827, 0.097918, 0.088972, 0.112405, 0.10131, 0.103942, 0.101667, 0.107338, 0.032472, 0.371992, 0.1219, 0.109422, 0.077109, 0.094841, 0.090608, 0.100322, 0.097559, 0.126001, 0.109134, 0.108707, 0.110557, 0.122394]"
Nc1c(Br)ccc2cc(C(=O)O)oc12,"[-0.631075, 0.180196, -0.013479, -0.104773, -0.138892, -0.160463, 0.029092, -0.224878, 0.038733, 0.606146, -0.502813, -0.534456, -0.145471, 0.105731, 0.329748, 0.337887, 0.124554, 0.124526, 0.162153, 0.417534]"
FC(F)Oc1ccc(N2N=C3C(=CNC4C3COCC4)C2=O)cc1,"[-0.242307, 0.608294, -0.23665, -0.341728, 0.236407, -0.203659, -0.163875, 0.168978, -0.036422, -0.309699, 0.166142, -0.283741, 0.162047, -0.311821, 0.14423, -0.113406, 0.042138, -0.294006, 0.06622, -0.235166, 0.454865, -0.532159, -0.163759, -0.183811, 0.037546, 0.130556, 0.129857, 0.114972, 0.31288, 0.054106, 0.098578, 0.08486, 0.057644, 0.076979, 0.049744, 0.099408, 0.102132, 0.115675, 0.137952]"
N1=C(N)CC(C)N(Cc2ccccc2)c2c1cccc2,"[-0.530533, 0.475946, -0.676595, -0.298258, 0.18269, -0.381327, -0.194229, -0.063589, 0.083393, -0.160357, -0.093966, -0.11524, -0.095938, -0.141114, 0.084466, 0.153743, -0.165638, -0.125535, -0.111645, -0.183507, 0.318323, 0.327905, 0.116156, 0.110377, 0.058811, 0.115391, 0.117538, 0.111895, 0.089179, 0.068657, 0.107283, 0.099842, 0.101371, 0.103017, 0.100343, 0.104, 0.101126, 0.100928, 0.105091]"
Fc1ccc(NN/C=C2\C(=O)N(C)C(=O)C(C#N)=C2C)cc1,"[-0.168713, 0.282384, -0.203979, -0.167589, 0.174047, -0.302258, -0.12296, 0.133796, -0.257985, 0.482089, -0.545706, -0.146434, -0.206133, 0.485576, -0.529146, -0.214292, 0.309042, -0.469252, 0.204517, -0.385965, -0.158716, -0.209629, 0.141576, 0.12737, 0.282543, 0.297065, 0.125002, 0.125855, 0.116805, 0.113694, 0.139191, 0.141797, 0.140374, 0.11874, 0.147293]"
N#CCCC(C#N)Cn1cnc2c(Cl)cc(Cl)cc2c1=O,"[-0.476127, 0.336641, -0.161444, -0.143761, -0.0235, 0.288535, -0.4313, -0.068886, -0.121383, 0.203447, -0.40466, 0.162319, 0.110811, -0.091449, -0.19218, 0.16958, -0.10828, -0.154196, -0.087202, 0.482368, -0.514844, 0.134474, 0.132965, 0.109627, 0.106112, 0.107913, 0.123108, 0.109314, 0.106783, 0.151505, 0.14371]"
CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1ncccc1O2,"[-0.435631, 0.454132, -0.437691, -0.422426, -0.354337, 0.667155, -0.598545, -0.253538, 0.000338, -0.250351, 0.324223, -0.241587, -0.001902, -0.362537, 0.445338, -0.460177, -0.020667, -0.299169, 0.063195, -0.097992, -0.162267, 0.233669, -0.280977, 0.125182, 0.12103, 0.128541, 0.123891, 0.120981, 0.127303, 0.120434, 0.121246, 0.120621, 0.095919, 0.067032, 0.110869, 0.109865, 0.104063, 0.116834, 0.079352, 0.06461, 0.13784, 0.140809, 0.088589, 0.123909, 0.142822]"
Clc1nnc(-c2ccccc2Br)o1,"[-0.005297, 0.379976, -0.297004, -0.265536, 0.343533, -0.04633, -0.080996, -0.094507, -0.058701, -0.138381, 0.091788, -0.098718, -0.21603, 0.120894, 0.118432, 0.118883, 0.127994]"
CCOC(=O)NC1(NCc2ccccc2)Oc2ccccc2O1,"[-0.358595, 0.128852, -0.298104, 0.743851, -0.620704, -0.593707, 0.707736, -0.539704, -0.006654, 0.079391, -0.146063, -0.096122, -0.105164, -0.095148, -0.151445, -0.311496, 0.157986, -0.192694, -0.115502, -0.114055, -0.197966, 0.168391, -0.323753, 0.118716, 0.115183, 0.114176, 0.068967, 0.065697, 0.360365, 0.285222, 0.07566, 0.060427, 0.112418, 0.10527, 0.103974, 0.102069, 0.110074, 0.135701, 0.104804, 0.10697, 0.134976]"
s1c(-c2nnn(-c3cc(C#N)ccc3)n2)ncc1,"[0.101488, 0.098428, 0.23699, -0.227722, -0.08874, 0.220054, 0.1441, -0.168123, 0.075561, 0.276997, -0.428981, -0.107647, -0.055845, -0.131804, -0.299716, -0.306029, 0.039624, -0.203291, 0.142168, 0.129384, 0.123884, 0.136365, 0.123122, 0.169731]"
CN1c2ccccc2C(N2CCCC2=O)CC1c1ccccc1,"[-0.218161, -0.158368, 0.150123, -0.207933, -0.08491, -0.144233, -0.118638, -0.062553, 0.107274, -0.187112, -0.02629, -0.124108, -0.256461, 0.513491, -0.591829, -0.2347, 0.087325, 0.055141, -0.154455, -0.093138, -0.109864, -0.096155, -0.133185, 0.091924, 0.101554, 0.107808, 0.111966, 0.100442, 0.101292, 0.103338, 0.073438, 0.064736, 0.068046, 0.082379, 0.081754, 0.115699, 0.114506, 0.093814, 0.104951, 0.05182, 0.106744, 0.102596, 0.103154, 0.103379, 0.103398]"
Cc1nc(-c2ccccc2F)ncc1Br,"[-0.411615, 0.325379, -0.417488, 0.386143, -0.126233, -0.081108, -0.123784, -0.05353, -0.230639, 0.282228, -0.15093, -0.376911, 0.102625, -0.04791, -0.083132, 0.140497, 0.139446, 0.140011, 0.112572, 0.11227, 0.108375, 0.143419, 0.110316]"
Cc1cn2nc(N3CCC3c3ccccc3)sc2n1,"[-0.377283, 0.23295, -0.236503, 0.148426, -0.346267, 0.233237, -0.172127, -0.00613, -0.201037, 0.092058, 0.046472, -0.149733, -0.091284, -0.108713, -0.088034, -0.141163, -0.012469, 0.178227, -0.488477, 0.119742, 0.118698, 0.130667, 0.151681, 0.085147, 0.084155, 0.102874, 0.106773, 0.066006, 0.110035, 0.102837, 0.105318, 0.103236, 0.100678]"
CC(C)(C)C1C(=O)Nc2ccc(Br)cc21,"[-0.398315, 0.275063, -0.395541, -0.386208, -0.197441, 0.558828, -0.537411, -0.431021, 0.186829, -0.186079, -0.131987, 0.092905, -0.152896, -0.171481, 0.01579, 0.108552, 0.110416, 0.114837, 0.120186, 0.106099, 0.112905, 0.111263, 0.108327, 0.115409, 0.12241, 0.345845, 0.129937, 0.12545, 0.12733]"
O=C(CN1CCC(c2nnc(C3CC3)s2)CC1)Nc1nccs1,"[-0.525241, 0.559907, -0.18535, -0.192222, -0.020116, -0.172974, -0.009873, 0.149121, -0.255454, -0.237987, 0.169194, -0.066025, -0.206132, -0.21543, -0.026871, -0.178034, -0.028541, -0.410712, 0.326458, -0.430216, 0.043827, -0.256148, 0.054368, 0.123608, 0.100772, 0.044973, 0.068893, 0.094184, 0.092658, 0.089519, 0.1074, 0.11768, 0.12017, 0.122683, 0.118221, 0.077003, 0.099422, 0.066528, 0.081869, 0.31301, 0.113154, 0.162704]"
CS(=O)c1sc(Br)c2c1C(=O)CC(C)(C)C2,"[-0.460147, 0.651174, -0.617852, -0.122556, 0.152447, -0.060524, -0.026592, 0.056461, -0.120062, 0.479962, -0.48972, -0.308488, 0.243837, -0.389959, -0.389256, -0.216217, 0.168583, 0.161526, 0.161843, 0.126342, 0.121934, 0.108514, 0.114105, 0.113663, 0.116669, 0.110676, 0.116722, 0.102592, 0.094321]"
CC(Cn1c(=O)oc2ccccc12)NC(=O)c1nccc2ccccc12,"[-0.38958, 0.192013, -0.069751, -0.17589, 0.641727, -0.540627, -0.272447, 0.177688, -0.182003, -0.107874, -0.106963, -0.167302, 0.070886, -0.425075, 0.500163, -0.53785, 0.094113, -0.353347, 0.074974, -0.17969, 0.098744, -0.145217, -0.077179, -0.089958, -0.114766, 0.009029, 0.12191, 0.115384, 0.125028, 0.06856, 0.101902, 0.100151, 0.139128, 0.109923, 0.110209, 0.122176, 0.296606, 0.08938, 0.122416, 0.114877, 0.110625, 0.112519, 0.115387]"
Clc1c(C(=NNC(=O)c2ccncc2)C)cccc1,"[-0.114951, 0.11155, -0.032525, 0.239487, -0.225756, -0.266124, 0.516397, -0.503379, 0.006703, -0.174435, 0.100949, -0.346016, 0.10165, -0.160652, -0.422581, -0.111039, -0.099093, -0.077009, -0.158358, 0.276161, 0.129807, 0.092937, 0.092112, 0.13063, 0.142791, 0.136088, 0.14459, 0.118661, 0.109613, 0.113338, 0.128457]"
Cc1nc2c(Cl)ccc(Cl)c2c(N(C)C)c1CCN,"[-0.404586, 0.298234, -0.404346, 0.159345, 0.079194, -0.12632, -0.132044, -0.157693, 0.13269, -0.136017, -0.093308, 0.135484, -0.118749, -0.22215, -0.21975, -0.061423, -0.172709, 0.083118, -0.684612, 0.126, 0.134225, 0.130029, 0.133331, 0.129013, 0.104872, 0.084223, 0.099597, 0.07335, 0.095322, 0.104788, 0.082518, 0.088735, 0.057118, 0.032756, 0.283633, 0.286131]"
C=CCNC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1n[nH]c(Cc2ccccc2)n1,"[-0.349545, -0.058153, 0.033752, -0.42568, 0.543, -0.567145, -0.155263, 0.005322, -0.160717, -0.155738, 0.006467, -0.201776, -0.083322, 0.316796, -0.348379, -0.187607, 0.354678, -0.257793, 0.110329, -0.162712, -0.093002, -0.109471, -0.091334, -0.148343, -0.523631, 0.133526, 0.136055, 0.098755, 0.094109, 0.072837, 0.299487, 0.086675, 0.059964, 0.073587, 0.075748, 0.071793, 0.077402, 0.066333, 0.087952, 0.085574, 0.091973, 0.31667, 0.130521, 0.118406, 0.108612, 0.102618, 0.104603, 0.105789, 0.110277]"
OCCc1nnc(Cc2c(Cl)cccc2Cl)o1,"[-0.554318, 0.144801, -0.27948, 0.383924, -0.315225, -0.325844, 0.376772, -0.252035, 0.003095, 0.115629, -0.105145, -0.168825, -0.051832, -0.168393, 0.107552, -0.081519, -0.243184, 0.376041, 0.069722, 0.047162, 0.131673, 0.124746, 0.131897, 0.147385, 0.132222, 0.119772, 0.133407]"
CCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,"[-0.366242, 0.121045, -0.268412, 0.581727, -0.520865, -0.168296, 1.044023, -0.5718, -0.572154, -0.118578, -0.055487, -0.161599, 0.181829, -0.126233, -0.158091, -0.025931, -0.199276, -0.199745, 0.119423, 0.118358, 0.115387, 0.068383, 0.07263, 0.125634, 0.140119, 0.141383, 0.129051, 0.139221, 0.138956, 0.135991, 0.13955]"
C=CCN1C(=O)c2ccccc2N[C@@H]1[C@@H]1CCOC1,"[-0.341662, -0.0375, -0.019807, -0.241707, 0.481764, -0.555122, -0.152083, -0.073948, -0.128972, -0.06667, -0.195994, 0.22905, -0.46157, 0.218774, -0.064718, -0.191633, 0.07584, -0.307875, 0.039241, 0.131468, 0.138102, 0.098127, 0.097377, 0.083361, 0.113451, 0.107864, 0.106991, 0.122368, 0.283429, 0.040402, 0.076321, 0.085598, 0.081545, 0.043062, 0.064959, 0.048599, 0.071565]"
S(C(C(=O)NC(C#N)(C(C)C)C)C)C1CCCC1,"[-0.188456, -0.0626, 0.560501, -0.505041, -0.496286, 0.26467, 0.261291, -0.444317, 0.057148, -0.365885, -0.354532, -0.414568, -0.350931, 0.040486, -0.153574, -0.114941, -0.11312, -0.163489, 0.105473, 0.288037, 0.066826, 0.112086, 0.119521, 0.111883, 0.115247, 0.119046, 0.099026, 0.136274, 0.131682, 0.140599, 0.115056, 0.114695, 0.118675, 0.071973, 0.08047, 0.08181, 0.066276, 0.067769, 0.068272, 0.063851, 0.076704, 0.072393]"
Cc1noc2nc3c(c(-c4nc(C5CCOC5)no4)c12)CCC3,"[-0.387745, 0.249904, -0.258236, -0.091607, 0.333719, -0.410755, 0.255615, 0.009776, -0.01091, 0.363111, -0.456662, 0.315166, -0.055716, -0.178517, 0.068185, -0.302613, 0.041121, -0.278554, -0.057022, -0.165776, -0.158449, -0.111015, -0.199061, 0.131881, 0.140282, 0.139829, 0.097841, 0.091739, 0.09417, 0.065493, 0.047673, 0.051646, 0.076535, 0.091048, 0.091831, 0.076589, 0.078538, 0.105709, 0.105235]"
Cc1ccccc1-n1nnnc1C(C)(C)NCc1ccco1,"[-0.376067, 0.1124, -0.148781, -0.081955, -0.091995, -0.153177, 0.076579, 0.057069, -0.154971, -0.08705, -0.312036, 0.18186, 0.283898, -0.411273, -0.397674, -0.442573, -0.053524, 0.210926, -0.246717, -0.202103, 0.005765, -0.174272, 0.131447, 0.118829, 0.128508, 0.116365, 0.110375, 0.113646, 0.127917, 0.110337, 0.130696, 0.116899, 0.121444, 0.132363, 0.125245, 0.251947, 0.097142, 0.069501, 0.146028, 0.140641, 0.116343]"
Cc1nccnc1C1C(N)CCCN1Cc1ccccc1,"[-0.407573, 0.252738, -0.364575, 0.040363, 0.018394, -0.281633, 0.126501, 0.00122, 0.177776, -0.740155, -0.190724, -0.150131, -0.027306, -0.212235, -0.079422, 0.087612, -0.160634, -0.09812, -0.12, -0.102744, -0.140828, 0.129709, 0.121872, 0.137772, 0.101346, 0.104583, 0.068027, 0.045727, 0.289189, 0.270699, 0.06755, 0.073899, 0.080478, 0.070717, 0.064713, 0.064057, 0.058475, 0.086153, 0.110799, 0.106347, 0.108128, 0.108057, 0.103176]"
O(c1ccccc1)C(=N[C@H]1O[C@@H](CO)[C@@H]2OC(C)(C)O[C@H]12)NC#N,"[-0.280623, 0.259419, -0.224838, -0.061739, -0.124556, -0.064773, -0.209874, 0.571604, -0.555601, 0.29993, -0.339928, 0.095978, 0.045844, -0.539283, 0.096966, -0.36378, 0.5507, -0.476353, -0.462731, -0.359631, 0.081777, -0.413097, 0.463327, -0.505457, 0.133305, 0.113965, 0.110074, 0.112017, 0.142144, 0.062706, 0.070196, 0.078949, 0.048888, 0.342775, 0.073663, 0.132817, 0.132311, 0.132591, 0.132264, 0.132975, 0.133384, 0.082483, 0.349214]"
Cc1cc(CNC2CN(C(C)C)CC2C)ccc1S(C)(=O)=O,"[-0.39079, 0.181637, -0.201482, 0.118906, -0.026562, -0.449936, 0.119503, -0.078528, -0.245919, 0.208199, -0.385113, -0.384217, -0.050274, 0.023613, -0.368946, -0.162895, -0.072983, -0.192966, 1.157937, -0.526095, -0.607627, -0.600314, 0.124362, 0.123125, 0.137085, 0.111844, 0.079294, 0.053395, 0.240907, 0.032002, 0.05511, 0.065892, 0.012266, 0.103595, 0.110686, 0.11149, 0.110783, 0.11022, 0.101959, 0.049515, 0.05711, 0.058641, 0.099313, 0.106497, 0.106569, 0.11771, 0.120395, 0.180624, 0.180099, 0.174365]"
COCC(C)N(C)c1cnc(C(C)C)nc1CO,"[-0.135929, -0.230548, -0.003751, 0.132174, -0.38556, -0.187669, -0.225396, 0.031341, 0.090753, -0.400085, 0.382295, 0.035449, -0.348378, -0.350772, -0.455351, 0.174156, 0.072214, -0.536995, 0.101409, 0.079925, 0.080925, 0.053066, 0.061606, 0.052713, 0.111717, 0.116519, 0.117678, 0.080509, 0.106104, 0.110508, 0.092611, 0.063266, 0.104454, 0.107157, 0.103136, 0.10347, 0.107133, 0.106352, 0.072535, 0.059913, 0.349345]"
O=C(O)CC(C(=O)N1CCOCC1)c1ccccn1,"[-0.595919, 0.70883, -0.542538, -0.289398, -0.142983, 0.491634, -0.592669, -0.170396, -0.060943, 0.050929, -0.322428, 0.045186, -0.060226, 0.229011, -0.186907, -0.02549, -0.151665, 0.097895, -0.382027, 0.434738, 0.147322, 0.124608, 0.107058, 0.103552, 0.081591, 0.057679, 0.075573, 0.086215, 0.058249, 0.082239, 0.083995, 0.125192, 0.117777, 0.124406, 0.08991]"
CC#Cc1nnc(-c2ccc(C(N)C(=O)O)cc2)o1,"[-0.319388, 0.10949, -0.280769, 0.417283, -0.285286, -0.287627, 0.331497, -0.010286, -0.100443, -0.1385, 0.060333, 0.028652, -0.681353, 0.654539, -0.539735, -0.545008, -0.136797, -0.084432, -0.221503, 0.150762, 0.150205, 0.152219, 0.120555, 0.118341, 0.088173, 0.288563, 0.297935, 0.42483, 0.119872, 0.117877]"
s1c(C2[N+]([O-])=C(C)c3c(cc(OC)c(OC)c3)N2)ccc1,"[0.078409, -0.050214, 0.186455, 0.221229, -0.512839, 0.144784, -0.377807, -0.098225, 0.211014, -0.323626, 0.17852, -0.191271, -0.126969, 0.114488, -0.194925, -0.129771, -0.242505, -0.434906, -0.155555, -0.116253, -0.187945, 0.061585, 0.131846, 0.131877, 0.134576, 0.144831, 0.089214, 0.095522, 0.096902, 0.093507, 0.095437, 0.107694, 0.113987, 0.300839, 0.13279, 0.125388, 0.151916]"
CCCc1c(Br)nnn1C(CC)C(=O)O,"[-0.329923, -0.064257, -0.181802, 0.081191, 0.04474, -0.049789, -0.256003, -0.11294, 0.065325, -0.028775, -0.116049, -0.322889, 0.640018, -0.5363, -0.517401, 0.097352, 0.10601, 0.101146, 0.078281, 0.059981, 0.101605, 0.105957, 0.10426, 0.084746, 0.097998, 0.112987, 0.104829, 0.102299, 0.427401]"
CCCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C(=O)C1C,"[-0.335311, -0.097433, -0.019405, -0.215687, -0.071355, 0.05066, -0.230811, 0.167798, -0.137055, -0.254005, 0.187009, -0.316248, 0.389337, -0.585745, -0.185869, 0.039018, 0.523682, -0.466387, 0.038761, -0.373046, 0.103354, 0.103381, 0.098855, 0.074447, 0.07308, 0.058993, 0.077837, 0.07989, 0.098205, 0.142186, 0.163309, 0.35896, 0.079631, 0.128484, 0.132739, 0.118742]"
Oc1cc2c(cc1)[C@@H]1[C@H]([C@H]3[C@@](O)([C@@H](O)CC3)CC1)CC2,"[-0.516395, 0.32441, -0.291176, 0.085795, -0.013219, -0.114975, -0.273346, -0.026981, -0.021202, -0.095545, 0.233755, -0.540961, 0.176608, -0.581359, -0.202935, -0.16392, -0.200408, -0.146481, -0.153977, -0.158102, 0.403828, 0.128122, 0.102783, 0.122523, 0.055307, 0.057231, 0.074711, 0.374716, 0.049165, 0.360955, 0.083358, 0.081267, 0.081619, 0.069931, 0.088513, 0.084869, 0.07604, 0.071644, 0.073289, 0.076371, 0.082353, 0.081819]"
O=C1NC(=O)C2C1c1[nH]c3c(cccc3)c1C1C2CCC1,"[-0.513877, 0.581268, -0.507003, 0.581664, -0.50168, -0.153217, -0.18084, 0.136284, -0.335289, 0.164833, -0.028694, -0.13324, -0.134605, -0.111095, -0.201237, -0.134494, 0.007083, -0.002356, -0.164482, -0.118497, -0.160885, 0.357131, 0.113642, 0.121514, 0.324507, 0.102069, 0.100339, 0.098281, 0.122633, 0.059414, 0.069241, 0.077367, 0.077423, 0.068483, 0.067372, 0.07605, 0.074896]"
O=C1OC(=O)C2=C1C(=O)C(=C1C=Cc3ccccc3N1)C2=O,"[-0.422854, 0.609195, -0.365715, 0.609113, -0.422754, -0.117083, -0.116136, 0.446473, -0.441335, -0.390915, 0.315042, -0.180745, -0.05047, 0.011826, -0.119977, -0.1057, -0.052422, -0.193171, 0.209467, -0.269359, 0.441474, -0.456638, 0.140051, 0.132613, 0.120304, 0.11563, 0.113616, 0.133095, 0.307373]"
CC1CCCN(C(=O)c2snc(S(C)(=O)=O)c2N)C1,"[-0.362773, 0.058903, -0.159701, -0.152562, -0.015338, -0.21844, 0.504409, -0.522571, -0.285814, 0.233093, -0.322037, -0.039368, 1.149847, -0.520382, -0.572287, -0.594644, 0.281791, -0.601914, -0.054577, 0.104484, 0.106327, 0.103817, 0.052565, 0.076235, 0.073327, 0.075913, 0.081129, 0.066945, 0.063453, 0.186096, 0.185447, 0.195928, 0.333902, 0.338621, 0.064929, 0.085249]"
CN(C)c1nc(=NCc2cccnc2)ss1,"[-0.228012, -0.025754, -0.218486, 0.303698, -0.445438, 0.356801, -0.380356, 0.001385, 0.040367, -0.089638, -0.144785, 0.075663, -0.349828, 0.033207, -0.133354, -0.066389, 0.110962, 0.116928, 0.131825, 0.122949, 0.112228, 0.116591, 0.083898, 0.078898, 0.110144, 0.11718, 0.081954, 0.087363]"
O=c1n(NC(=O)/C=C/c2ccccc2)c(C)nc2c1cccc2,"[-0.528892, 0.465482, -0.057824, -0.339101, 0.550474, -0.519262, -0.272919, -0.023223, 0.086272, -0.133445, -0.091176, -0.092701, -0.094921, -0.133012, 0.421457, -0.433317, -0.490592, 0.239107, -0.132984, -0.078773, -0.109533, -0.062097, -0.168902, 0.298045, 0.135322, 0.114531, 0.109003, 0.104631, 0.106829, 0.108342, 0.111196, 0.154943, 0.150712, 0.140704, 0.116188, 0.112113, 0.110934, 0.12639]"
O=C(c1ccccc1O)N(O)CCCP(=O)(O)O,"[-0.520708, 0.453808, -0.2028, -0.071919, -0.142125, -0.036589, -0.232718, 0.344769, -0.495251, 0.004528, -0.413887, -0.077601, -0.103142, -0.445056, 1.385828, -0.844322, -0.709075, -0.707471, 0.10538, 0.118597, 0.115053, 0.143126, 0.393374, 0.390953, 0.096913, 0.105361, 0.095785, 0.099566, 0.160875, 0.147808, 0.384231, 0.45671]"
CCOC(=O)c1c(OC)nn(C)c1S(N)(=O)=O,"[-0.366752, 0.125058, -0.283731, 0.604929, -0.536695, -0.274923, 0.344207, -0.185586, -0.129936, -0.410475, 0.239725, -0.25365, -0.089641, 1.227188, -0.788166, -0.559342, -0.577378, 0.11563, 0.115515, 0.115424, 0.065205, 0.067682, 0.103707, 0.115128, 0.103862, 0.130293, 0.118493, 0.140529, 0.360935, 0.362764]"
O=C(O)CSc1nc2ccccc2n2nnnc12,"[-0.508659, 0.700049, -0.540943, -0.339966, 0.007847, 0.152286, -0.337444, 0.163334, -0.137625, -0.08397, -0.062407, -0.154219, 0.093964, 0.104572, -0.138435, -0.062313, -0.276077, 0.179672, 0.422558, 0.16515, 0.153372, 0.130998, 0.117671, 0.118355, 0.132229]"
CN(Cc1ccccc1Cl)c1ccc2nnc(C3CCCO3)n2n1,"[-0.219458, -0.171716, -0.067994, 0.016908, -0.122929, -0.106994, -0.071662, -0.155733, 0.10442, -0.105557, 0.291705, -0.193878, -0.10208, 0.205751, -0.320873, -0.252307, 0.150596, 0.154547, -0.184212, -0.149544, 0.069698, -0.3125, 0.089084, -0.298592, 0.087635, 0.108652, 0.113106, 0.09426, 0.086143, 0.111858, 0.11023, 0.109378, 0.126954, 0.142784, 0.150706, 0.067752, 0.089285, 0.088783, 0.080189, 0.08257, 0.062904, 0.040131]"
CN=C1N(C)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](C)(C(=O)OC)N12,"[-0.153179, -0.430815, 0.400456, -0.194689, -0.218024, -0.083295, 0.124986, -0.158903, 0.504537, -0.501896, -0.16683, -0.199745, 0.503282, -0.498094, -0.181762, 0.160916, -0.405515, 0.519145, -0.508287, -0.212526, -0.12628, -0.284838, 0.09026, 0.07807, 0.093129, 0.107117, 0.092293, 0.106111, 0.074422, 0.096197, 0.054916, 0.121641, 0.119133, 0.121027, 0.125215, 0.130298, 0.125482, 0.12049, 0.124085, 0.112815, 0.109544, 0.109111]"
Cn1c(=O)oc2cc(N3CC(C)(C)NC(C)(C)C3)ccc12,"[-0.194143, -0.158454, 0.645358, -0.555504, -0.274294, 0.198141, -0.297467, 0.18895, -0.159704, -0.099404, 0.331256, -0.410293, -0.418782, -0.523722, 0.328246, -0.419758, -0.410277, -0.0973, -0.208271, -0.156116, 0.042107, 0.126482, 0.117473, 0.110441, 0.149008, 0.089852, 0.06369, 0.113834, 0.106862, 0.116814, 0.114605, 0.11145, 0.108101, 0.254547, 0.114531, 0.108329, 0.111863, 0.106215, 0.116462, 0.115153, 0.08743, 0.063387, 0.117802, 0.125099]"
O=C1CC(c2ccccc2Br)C(=O)CN1,"[-0.6071, 0.579919, -0.282396, -0.108393, 0.045165, -0.132274, -0.090243, -0.081285, -0.135306, 0.060243, -0.097033, 0.440203, -0.461069, -0.094483, -0.408384, 0.134029, 0.116259, 0.120306, 0.117537, 0.109789, 0.114973, 0.123305, 0.093599, 0.120062, 0.322576]"
CNC(CN)c1cc(Br)ccc1OC,"[-0.174029, -0.406995, 0.083748, 0.019217, -0.678208, -0.025892, -0.163644, 0.091216, -0.157774, -0.126917, -0.221138, 0.207005, -0.201672, -0.134861, 0.068324, 0.093462, 0.092558, 0.234131, 0.034803, 0.071374, 0.067322, 0.27567, 0.280808, 0.117895, 0.123304, 0.12353, 0.097744, 0.097996, 0.111022]"
CC1(C)CC2C(C1)C1(C)CC13C(=O)OCC3(O)C2O,"[-0.390664, 0.245927, -0.389999, -0.220814, -0.079156, -0.031738, -0.210492, 0.169213, -0.388189, -0.266264, -0.134892, 0.579504, -0.538051, -0.282882, -0.021596, 0.244109, -0.579705, 0.136335, -0.554944, 0.106115, 0.106476, 0.105731, 0.106526, 0.105615, 0.108345, 0.080366, 0.082414, 0.075715, 0.063965, 0.081733, 0.085442, 0.12598, 0.114057, 0.11949, 0.133582, 0.130934, 0.094766, 0.085127, 0.387745, 0.039875, 0.374299]"
[O-][n+]1c2c3n(c4c(c3cc1)cccc4)c(=O)c(OC)c2OC,"[-0.478937, 0.361049, -0.046822, 0.081149, -0.131978, 0.154543, -0.016724, -0.020034, -0.111674, -0.093967, -0.115758, -0.109531, -0.083585, -0.166888, 0.441796, -0.489343, -0.017053, -0.188608, -0.135983, 0.159261, -0.208668, -0.126191, 0.13864, 0.135089, 0.115661, 0.106266, 0.110719, 0.130927, 0.09484, 0.111044, 0.09712, 0.113637, 0.095354, 0.094647]"
O=C(OC1(CCCC)COC1)N[C@H]1C(=O)O[C@H]1C,"[-0.573694, 0.724917, -0.362911, 0.272915, -0.214128, -0.123124, -0.069959, -0.334356, -0.040979, -0.301408, -0.040956, -0.4536, -0.025736, 0.552184, -0.47457, -0.331289, 0.198797, -0.394414, 0.092297, 0.093251, 0.07214, 0.069108, 0.063886, 0.063463, 0.096948, 0.101772, 0.09883, 0.078974, 0.091698, 0.081684, 0.087645, 0.317167, 0.126055, 0.070899, 0.125693, 0.129939, 0.13086]"
s1n(C(=O)Nc2cc(F)ccc2)c(=O)c2c1cccc2,"[0.123514, -0.301161, 0.668473, -0.536714, -0.428933, 0.286805, -0.342456, 0.322966, -0.167425, -0.262057, -0.041789, -0.230094, 0.504459, -0.50228, -0.094323, 0.027466, -0.127346, -0.056713, -0.107907, -0.066132, 0.30807, 0.159247, 0.137991, 0.112831, 0.132243, 0.127471, 0.117497, 0.115169, 0.121125]"
CC[C@@H](C)/C=C/c1cc(C(=O)OC)cc2ccc(C(=N)N)cc12,"[-0.324112, -0.104061, 0.073746, -0.362015, -0.097811, -0.16727, 0.07446, -0.159391, -0.062626, 0.567396, -0.538431, -0.244926, -0.122727, -0.130289, 0.064208, -0.122487, -0.122226, -0.006491, 0.502478, -0.76774, -0.686095, -0.161446, 0.036847, 0.101167, 0.098529, 0.097232, 0.06397, 0.06245, 0.049959, 0.104602, 0.105802, 0.104347, 0.096589, 0.108085, 0.112751, 0.104298, 0.10411, 0.108766, 0.120639, 0.117653, 0.113618, 0.304778, 0.329684, 0.343093, 0.108886]"
Cc1csc(NC(=O)c2c(O)[nH]c3ccccc3c2=O)n1,"[-0.386013, 0.28767, -0.342162, 0.027071, 0.334638, -0.416202, 0.576712, -0.522524, -0.400171, 0.516528, -0.450682, -0.401203, 0.226299, -0.205717, -0.057157, -0.11725, -0.070862, -0.123111, 0.41632, -0.500106, -0.478754, 0.125437, 0.125879, 0.125001, 0.165135, 0.315409, 0.415412, 0.341716, 0.128875, 0.11241, 0.113885, 0.117514]"
CCC(N1CCCC1)C(C)(N)c1ccccc1F,"[-0.331664, -0.118861, 0.046416, -0.23461, -0.020748, -0.135576, -0.134693, -0.026619, 0.285735, -0.420265, -0.715697, -0.078347, -0.112326, -0.127807, -0.075432, -0.237613, 0.263372, -0.164667, 0.104966, 0.100845, 0.09781, 0.067815, 0.078396, 0.038722, 0.044085, 0.056397, 0.073066, 0.070277, 0.070067, 0.07532, 0.054496, 0.044213, 0.107443, 0.117904, 0.11432, 0.280563, 0.286032, 0.108341, 0.104158, 0.106831, 0.137335]"
COCc1noc(C2C=NC(c3ccccc3)=N2)n1,"[-0.134944, -0.241968, -0.009364, 0.322849, -0.264774, -0.071634, 0.377515, 0.014358, 0.122064, -0.367046, 0.361042, -0.000906, -0.09718, -0.099193, -0.072694, -0.098973, -0.097046, -0.428902, -0.482794, 0.083271, 0.084023, 0.106396, 0.082817, 0.086947, 0.146109, 0.128738, 0.106357, 0.111464, 0.107138, 0.11193, 0.1144]"
CC1(C)OC(CCN)CC(CC(=O)O)(C(C)(C)C)O1,"[-0.46324, 0.557798, -0.468247, -0.376225, 0.226657, -0.234344, 0.076421, -0.687614, -0.302858, 0.291838, -0.377854, 0.721215, -0.553325, -0.563626, 0.188755, -0.382423, -0.385926, -0.377905, -0.371598, 0.135048, 0.12395, 0.128467, 0.135356, 0.127165, 0.123068, 0.016713, 0.089268, 0.087325, 0.060551, 0.053406, 0.275042, 0.270588, 0.098187, 0.102737, 0.136528, 0.132725, 0.415822, 0.114737, 0.105032, 0.105362, 0.116294, 0.099803, 0.109118, 0.108541, 0.109481, 0.102186]"
COCC(C)(O)CNC(=O)C(C)(C)Oc1ccc(Cl)cc1,"[-0.134812, -0.239079, -0.047521, 0.333274, -0.430902, -0.585216, -0.053649, -0.380861, 0.455675, -0.546585, 0.271777, -0.422485, -0.409706, -0.290134, 0.263872, -0.190165, -0.139099, 0.129454, -0.156318, -0.138601, -0.208714, 0.081636, 0.100498, 0.08343, 0.067033, 0.064143, 0.118105, 0.120064, 0.124593, 0.383801, 0.098165, 0.080454, 0.291158, 0.136829, 0.133527, 0.121371, 0.133314, 0.132175, 0.125069, 0.133864, 0.125558, 0.132723, 0.132285]"
Cc1csc(C(O)(CC(=O)O)C(F)(F)C(F)(F)F)n1,"[-0.385084, 0.281031, -0.289026, 0.073444, 0.091447, 0.219756, -0.520495, -0.368919, 0.703933, -0.543701, -0.546948, 0.268181, -0.164591, -0.162707, 0.657775, -0.218124, -0.221469, -0.210156, -0.363183, 0.129119, 0.13121, 0.12813, 0.169264, 0.401095, 0.159412, 0.153535, 0.427072]"
Cc1nc(C2CC2)nc(NC2CCc3nnc(C(C)C)n3C2)c1F,"[-0.395695, 0.25332, -0.456079, 0.408505, -0.097637, -0.217026, -0.210323, -0.49764, 0.306404, -0.420347, 0.138889, -0.180795, -0.192511, 0.260374, -0.350339, -0.318194, 0.223408, 0.063586, -0.350834, -0.357351, -0.102764, -0.074002, 0.029359, -0.113852, 0.134074, 0.138785, 0.135809, 0.100376, 0.116103, 0.115376, 0.113467, 0.113258, 0.284997, 0.070424, 0.094439, 0.098915, 0.107312, 0.117314, 0.064507, 0.111383, 0.107731, 0.108631, 0.117652, 0.110145, 0.104284, 0.094874, 0.091684]"
FC(F)(F)c1c(NC)nc(Nc2c(C)nn(C3(C#N)CC3)c2)nc1,"[-0.247377, 0.791576, -0.26532, -0.265731, -0.412313, 0.437651, -0.329552, -0.158763, -0.552188, 0.550173, -0.371758, 0.065559, 0.181066, -0.373684, -0.364832, 0.119847, 0.167898, 0.243555, -0.426273, -0.245993, -0.230601, -0.173691, -0.471648, 0.172432, 0.300734, 0.097528, 0.112856, 0.095588, 0.315855, 0.123543, 0.129591, 0.13154, 0.144219, 0.149833, 0.148928, 0.149069, 0.157267, 0.103417]"
O=C1N(c2c(=O)c(=O)c2O)[C@@H](C)[C@@H]1NC(=O)COc1ccccc1,"[-0.470497, 0.467996, -0.140975, -0.004946, 0.274257, -0.399418, 0.247169, -0.381598, 0.167178, -0.370871, 0.136144, -0.38739, 0.013639, -0.422481, 0.54609, -0.548696, -0.07501, -0.237085, 0.265042, -0.218247, -0.071951, -0.137451, -0.061997, -0.247293, 0.391716, 0.086265, 0.122277, 0.127428, 0.136903, 0.101969, 0.309964, 0.107741, 0.107023, 0.128683, 0.107427, 0.103515, 0.104614, 0.122867]"
CC(O)c1cscc1SCc1ccccc1,"[-0.386366, 0.27867, -0.564348, -0.023029, -0.238802, 0.102268, -0.265023, 0.010283, -0.085964, -0.183754, 0.108078, -0.148757, -0.093528, -0.101945, -0.093719, -0.14697, 0.118414, 0.117029, 0.12167, 0.027598, 0.370314, 0.158679, 0.15718, 0.113506, 0.111937, 0.111583, 0.105562, 0.105114, 0.105301, 0.10902]"
O=c1oc2c(c3c1c(C)c(O)cc3C)ccc(O)c2C,"[-0.505583, 0.576034, -0.248995, 0.18239, -0.08121, -0.003825, -0.164052, 0.063973, -0.358745, 0.25592, -0.493541, -0.284757, 0.136355, -0.370643, -0.092977, -0.282171, 0.278357, -0.494489, -0.057662, -0.337553, 0.126099, 0.127085, 0.116308, 0.407649, 0.13313, 0.121224, 0.121243, 0.121295, 0.109598, 0.128096, 0.409804, 0.121221, 0.121045, 0.119378]"
CCC(C)N1CC(=O)N2CCC3=c4cc(F)ccc4=NC3C2(C)C1=O,"[-0.318686, -0.135603, 0.1705, -0.389054, -0.187895, -0.150571, 0.503676, -0.565646, -0.219207, -0.005403, -0.18528, 0.048282, -0.032989, -0.266902, 0.293276, -0.162045, -0.172579, -0.123842, 0.231816, -0.423255, 0.034445, 0.14657, -0.398186, 0.426562, -0.529445, 0.098696, 0.102451, 0.104121, 0.073615, 0.082355, 0.066857, 0.121278, 0.120208, 0.110338, 0.099156, 0.118925, 0.07446, 0.09822, 0.113712, 0.105537, 0.144946, 0.1446, 0.129396, 0.114773, 0.122957, 0.127406, 0.137455]"
NC1CCN(C(=O)C2CNCc3cccc(Cl)c32)CC1,"[-0.726622, 0.218942, -0.223582, -0.006589, -0.190433, 0.462189, -0.577946, -0.138189, 0.005472, -0.427825, -0.016545, 0.063944, -0.16431, -0.078231, -0.172432, 0.104427, -0.099348, -0.008527, -0.020197, -0.196367, 0.282621, 0.27766, 0.037605, 0.079651, 0.092829, 0.059579, 0.093106, 0.084366, 0.056279, 0.078164, 0.252699, 0.078589, 0.054329, 0.111873, 0.111408, 0.12505, 0.055147, 0.078879, 0.089186, 0.093147]"
Br[C@H](N=[N+]=[N-])C(=O)c1cc(OC)c(OC)cc1,"[-0.183556, 0.075261, -0.288409, 0.402316, -0.20338, 0.38145, -0.424123, -0.050481, -0.190537, 0.155349, -0.189545, -0.131511, 0.172662, -0.173602, -0.135419, -0.21612, -0.10249, 0.120456, 0.137629, 0.096679, 0.09604, 0.093657, 0.102512, 0.114523, 0.102285, 0.130177, 0.108178]"
CN[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ccsc1C(=O)OC,"[-0.178755, -0.42774, 0.171837, -0.252454, 0.130939, -0.173032, -0.169737, 0.131207, -0.233128, -0.187007, 0.213287, -0.209245, -0.140026, 0.06089, -0.291258, 0.576845, -0.531279, -0.265512, -0.116685, 0.091326, 0.097607, 0.06317, 0.240198, 0.035076, 0.084692, 0.07919, 0.056725, 0.082255, 0.079023, 0.080666, 0.080248, 0.067031, 0.084694, 0.08312, 0.12817, 0.156056, 0.09545, 0.099144, 0.107015]"
CCC(C)(O)C#CCOCOCC#CC(C)(O)CC,"[-0.313837, -0.185406, 0.427715, -0.433719, -0.580973, -0.14451, -0.119849, 0.113412, -0.312578, 0.195904, -0.305894, 0.103199, -0.093226, -0.17674, 0.42713, -0.433564, -0.575325, -0.146927, -0.320428, 0.105232, 0.098565, 0.101527, 0.082946, 0.075487, 0.116044, 0.124049, 0.133829, 0.384539, 0.090009, 0.083474, 0.059833, 0.057662, 0.078147, 0.072339, 0.130159, 0.127305, 0.123094, 0.348801, 0.090768, 0.087095, 0.105223, 0.100537, 0.098952]"
Cc1c(C(=O)NC2CCCCC2)c(C)n2cnnc(O)c12,"[-0.354289, 0.084533, -0.229237, 0.568304, -0.561526, -0.45586, 0.173422, -0.184108, -0.120053, -0.129407, -0.119255, -0.186534, 0.167124, -0.389903, -0.011572, 0.101459, -0.221548, -0.373134, 0.409189, -0.462815, -0.069255, 0.124504, 0.123946, 0.118764, 0.291458, 0.062698, 0.077464, 0.075839, 0.067489, 0.070478, 0.066573, 0.065864, 0.070764, 0.067409, 0.080419, 0.077043, 0.133876, 0.130929, 0.135581, 0.111379, 0.411986]"
CCCC(NC(=O)c1occc1C)c1nccn1C,"[-0.323771, -0.067104, -0.196729, 0.0934, -0.43766, 0.508161, -0.574767, -0.016911, -0.118626, 0.049183, -0.268486, 0.120272, -0.358787, 0.202338, -0.446415, -0.045933, -0.151456, 0.038986, -0.230953, 0.098977, 0.099245, 0.095673, 0.069318, 0.067845, 0.081764, 0.075846, 0.077032, 0.292298, 0.124972, 0.154714, 0.124027, 0.12365, 0.128852, 0.115962, 0.131161, 0.117015, 0.12268, 0.124231]"
O1c2c(cccc2)-n2c(C)nc(C#Cc3ccccc3)c2C1,"[-0.231101, 0.181857, 0.069931, -0.160108, -0.117155, -0.084736, -0.201899, -0.077473, 0.36012, -0.41835, -0.484133, 0.146479, -0.133732, -0.122094, 0.128635, -0.12975, -0.091892, -0.092779, -0.094846, -0.127923, 0.016148, 0.02932, 0.116114, 0.110717, 0.107988, 0.136691, 0.140942, 0.140983, 0.151933, 0.116564, 0.105747, 0.104079, 0.10816, 0.113261, 0.104361, 0.077942]"
NCC1(COc2c(F)ccc(F)c2F)CCCC1,"[-0.671487, 0.007757, 0.081383, -0.003973, -0.189829, 0.040119, 0.181886, -0.136523, -0.203033, -0.208753, 0.174999, -0.134324, 0.083264, -0.102182, -0.175282, -0.120846, -0.113449, -0.172871, 0.274559, 0.277047, 0.058446, 0.062249, 0.073159, 0.067716, 0.149426, 0.151958, 0.076531, 0.072763, 0.067324, 0.05629, 0.061225, 0.066409, 0.068723, 0.079318]"
O=c1n(-c2ccccc2)nc2n1c1c(nc2NC(=O)C)cccc1,"[-0.525079, 0.536253, -0.009775, 0.175566, -0.178827, -0.078565, -0.112261, -0.07508, -0.187171, -0.31904, 0.15498, -0.146838, 0.129771, 0.146595, -0.379666, 0.340539, -0.434686, 0.659137, -0.521379, -0.497119, -0.148555, -0.10088, -0.077765, -0.173676, 0.118283, 0.110572, 0.103865, 0.109698, 0.129236, 0.311208, 0.153953, 0.156908, 0.154276, 0.127927, 0.111257, 0.109021, 0.127315]"
CCOC(=O)c1ccc(Nc2nnc3[nH]c(=O)c4cn[nH]c4n23)cc1,"[-0.361498, 0.124322, -0.287477, 0.564606, -0.549709, -0.096173, -0.049325, -0.219419, 0.251644, -0.423863, 0.368654, -0.307824, -0.356657, 0.422659, -0.421167, 0.573423, -0.542114, -0.251416, 0.029147, -0.237852, -0.163134, 0.287307, -0.190817, -0.203939, -0.068541, 0.11511, 0.113152, 0.115151, 0.066805, 0.066691, 0.121964, 0.121367, 0.323613, 0.356235, 0.140882, 0.321409, 0.128918, 0.117868]"
CCC(C)n1cnc(S(=O)(=O)Nc2n[nH]c(C)c2CC(C)C)c1,"[-0.322215, -0.134063, 0.154238, -0.389901, 0.003172, 0.102184, -0.380072, -0.056446, 1.211148, -0.584733, -0.593353, -0.530463, 0.286712, -0.378821, -0.170219, 0.187378, -0.381469, -0.176594, -0.16086, 0.125621, -0.367043, -0.360051, -0.088713, 0.109622, 0.10453, 0.101723, 0.082661, 0.079798, 0.069316, 0.126731, 0.123343, 0.118481, 0.127234, 0.297289, 0.307307, 0.127905, 0.12425, 0.129838, 0.080538, 0.087704, 0.045012, 0.103507, 0.097834, 0.102518, 0.098244, 0.099818, 0.104071, 0.155294]"
O=c1c(Cl)c(N2CCOCC2)cnn1C1N=c2ccccc2=N1,"[-0.535419, 0.418532, -0.120132, -0.063809, 0.141136, -0.092648, -0.069426, 0.041032, -0.299839, 0.042789, -0.078499, -0.061732, -0.165364, -0.007509, 0.303147, -0.422444, 0.218958, -0.154203, -0.055216, -0.052408, -0.150229, 0.218007, -0.422244, 0.081882, 0.098556, 0.083455, 0.060076, 0.05681, 0.083619, 0.078551, 0.098711, 0.114962, 0.116774, 0.131877, 0.118271, 0.115152, 0.128824]"
CCOC(=O)N1CCc2nn3ccnc(Cl)c3c2C1,"[-0.363179, 0.126527, -0.307971, 0.657394, -0.59049, -0.242357, -0.01765, -0.202789, 0.177682, -0.367745, 0.216685, -0.076529, 0.018892, -0.35444, 0.251264, -0.072613, -0.018365, -0.110881, -0.027222, 0.114405, 0.117253, 0.113779, 0.06382, 0.065799, 0.090749, 0.084023, 0.104826, 0.115208, 0.144381, 0.113809, 0.082779, 0.092956]"
CCN(CC)C1CCN(CC(C)(CC)C(=O)O)C1,"[-0.363845, 0.018846, -0.254267, 0.021628, -0.354051, 0.106867, -0.194813, -0.016778, -0.176857, -0.078232, 0.027264, -0.364522, -0.107619, -0.328862, 0.643919, -0.5744, -0.531675, -0.081134, 0.102524, 0.102764, 0.11119, 0.06168, 0.056765, 0.042661, 0.064624, 0.102766, 0.102691, 0.101933, 0.029837, 0.079028, 0.087051, 0.041467, 0.061429, 0.062636, 0.073907, 0.109266, 0.109752, 0.110069, 0.074598, 0.079495, 0.106155, 0.104358, 0.098807, 0.413402, 0.059479, 0.058198]"
Cc1nn(CC#N)c(C)c1I,"[-0.378895, 0.237493, -0.383983, 0.095881, -0.07681, 0.30195, -0.428821, 0.16605, -0.388585, -0.211811, -0.038682, 0.128473, 0.128585, 0.136921, 0.159047, 0.137344, 0.135114, 0.141267, 0.139463]"
Cc1cc(C)c(-c2nc3scc(CN)n3n2)c(C)c1,"[-0.370525, 0.179311, -0.248282, 0.151694, -0.37234, -0.128037, 0.33513, -0.491768, 0.199397, 0.08968, -0.284357, 0.138792, 0.028739, -0.663857, 0.086453, -0.372839, 0.155268, -0.374723, -0.249315, 0.11603, 0.116049, 0.117626, 0.111527, 0.117834, 0.117179, 0.12254, 0.171262, 0.092815, 0.063868, 0.288774, 0.285374, 0.118883, 0.119222, 0.121396, 0.111201]"
N#CC1=CC=C2C=CC=C(O)C2N1OP(=O)(O)O,"[-0.4541, 0.259973, 0.032221, -0.129768, -0.170774, 0.105332, -0.214933, -0.015979, -0.322007, 0.30699, -0.466645, -0.023142, 0.055913, -0.421909, 1.530626, -0.807529, -0.699412, -0.6726, 0.149997, 0.138575, 0.125271, 0.115008, 0.143471, 0.433725, 0.086188, 0.451485, 0.464021]"
CCc1c(C2CCN(C(=O)c3ccnn3CC)CC2)noc1N,"[-0.328796, -0.05893, -0.233527, 0.14433, -2.5e-05, -0.173071, -0.01085, -0.155078, 0.443536, -0.558588, -0.020819, -0.252669, -0.018778, -0.328792, 0.164123, -0.006712, -0.350396, -0.023865, -0.170479, -0.314499, -0.131521, 0.378333, -0.674862, 0.103009, 0.102073, 0.10021, 0.072763, 0.076512, 0.067975, 0.085736, 0.095604, 0.086446, 0.068215, 0.148826, 0.121048, 0.089688, 0.092293, 0.11463, 0.111637, 0.120235, 0.064244, 0.078314, 0.094443, 0.08686, 0.350735, 0.350437]"
CC(C)(C)c1nn(-c2ccccc2Cl)c(=O)o1,"[-0.380984, 0.190174, -0.384116, -0.375857, 0.340262, -0.340162, -0.072414, 0.112908, -0.146382, -0.091919, -0.081992, -0.142476, 0.076901, -0.093849, 0.629976, -0.523257, -0.280888, 0.118769, 0.124542, 0.119858, 0.118841, 0.124205, 0.119447, 0.113951, 0.121409, 0.114426, 0.129714, 0.115297, 0.115836, 0.127779]"
CC(C)c1cc(C(C)C)c(C(N)CO)c(C(C)C)c1,"[-0.359435, 0.090408, -0.357255, 0.079839, -0.203187, 0.039391, 0.087095, -0.357346, -0.358012, -0.09528, 0.126106, -0.704852, 0.071883, -0.5525, 0.047478, 0.078632, -0.3587, -0.360879, -0.219352, 0.104888, 0.103201, 0.102311, 0.050327, 0.101882, 0.103536, 0.104029, 0.093859, 0.05261, 0.103852, 0.102931, 0.104953, 0.104814, 0.104772, 0.10296, 0.053341, 0.291604, 0.276634, 0.069997, 0.049932, 0.353405, 0.04228, 0.106861, 0.104222, 0.106085, 0.106413, 0.101199, 0.107256, 0.095808]"
COc1ccc(NC(=O)CSc2cc(=O)cc(C)[nH]2)cc1,"[-0.132502, -0.217023, 0.249732, -0.205186, -0.152739, 0.20348, -0.432193, 0.565164, -0.544612, -0.286619, -0.09139, 0.201683, -0.32973, 0.473035, -0.577044, -0.36867, 0.331623, -0.407681, -0.323322, -0.161017, -0.221461, 0.10921, 0.09546, 0.095834, 0.128841, 0.130869, 0.315523, 0.158464, 0.131749, 0.149967, 0.144794, 0.141255, 0.138707, 0.134319, 0.305794, 0.124517, 0.121169]"
[O-][N+]1=C(c2cc(OC)c(O)cc2)N(O)C(C)(C)C1(C)C,"[-0.503483, 0.213606, 0.094645, 0.021415, -0.225314, 0.151856, -0.193854, -0.124156, 0.20802, -0.486775, -0.234916, -0.133328, -0.095501, -0.411202, 0.212765, -0.393649, -0.397297, 0.192864, -0.396605, -0.394776, 0.137929, 0.095931, 0.095537, 0.093332, 0.406289, 0.129268, 0.109088, 0.363194, 0.125392, 0.118414, 0.117484, 0.119165, 0.113382, 0.12103, 0.124337, 0.13002, 0.122594, 0.12765, 0.123823, 0.121825]"
CN1CCC(C2CNCC3(CCCC3)C2O)CC1,"[-0.226119, -0.196524, -0.020522, -0.183338, 0.026383, -0.120678, -0.020083, -0.442769, -0.047164, 0.041299, -0.177863, -0.118836, -0.122802, -0.170708, 0.184582, -0.529776, -0.184278, -0.030423, 0.07174, 0.095292, 0.092276, 0.068194, 0.041373, 0.074753, 0.075642, 0.04244, 0.063567, 0.066556, 0.067019, 0.238861, 0.066087, 0.066839, 0.063354, 0.081207, 0.069178, 0.060141, 0.062984, 0.059939, 0.076657, 0.073147, 0.043525, 0.358074, 0.072457, 0.073758, 0.06219, 0.052369]"
O=C(O)C1=CS[C@@H]2/C(=C\c3cnc4n3CCOC4)C(=O)N12,"[-0.571642, 0.624244, -0.528196, 0.013921, -0.16446, -0.014631, 0.061702, -0.126389, -0.098726, 0.071285, -0.035106, -0.436032, 0.261899, -0.05296, -0.069377, 0.03015, -0.271379, -0.020972, 0.483552, -0.452596, -0.232719, 0.434586, 0.177373, 0.102925, 0.129489, 0.121853, 0.103272, 0.095435, 0.095918, 0.067036, 0.11557, 0.084973]"
O=C(NN=C(N)COc1c(C)cccc1)c1ccncc1,"[-0.52364, 0.481444, -0.266821, -0.37838, 0.407938, -0.668594, -0.037543, -0.22372, 0.199469, 0.053732, -0.357587, -0.149121, -0.137109, -0.08392, -0.240653, 0.013793, -0.161754, 0.099962, -0.344392, 0.099385, -0.173791, 0.293124, 0.339982, 0.332556, 0.104603, 0.091817, 0.118255, 0.115499, 0.115814, 0.107386, 0.102874, 0.106416, 0.121085, 0.127555, 0.092285, 0.091782, 0.130269]"
COc1cc(Br)c(C(C)(C)C#N)cc1OC,"[-0.131754, -0.185432, 0.175412, -0.273933, 0.063843, -0.09697, -0.000206, 0.186325, -0.378738, -0.383048, 0.267041, -0.464118, -0.259644, 0.159904, -0.18951, -0.133306, 0.102427, 0.11336, 0.101971, 0.129659, 0.128827, 0.132969, 0.129524, 0.128127, 0.114167, 0.130724, 0.117529, 0.100014, 0.101376, 0.11346]"
O=c1[nH]c(N)nc2ncn(C[C@H](O)CN=[N+]=[N-])c12,"[-0.564327, 0.518778, -0.464764, 0.602872, -0.700884, -0.560538, 0.343152, -0.469744, 0.127473, 0.034552, -0.114244, 0.206632, -0.555655, -0.079141, -0.295314, 0.400353, -0.251012, -0.182995, 0.351349, 0.346616, 0.351494, 0.122184, 0.107213, 0.096472, 0.068445, 0.373932, 0.093663, 0.093436]"
O=C1OC(O)c2c(OC)cc(OC)c(NC(=O)C)c21,"[-0.504592, 0.595699, -0.354758, 0.411122, -0.561215, -0.175406, 0.262589, -0.190831, -0.134312, -0.347622, 0.204069, -0.176302, -0.13192, 0.121395, -0.426799, 0.645291, -0.581953, -0.480821, -0.17105, 0.065633, 0.397632, 0.101952, 0.116082, 0.101917, 0.131195, 0.103164, 0.104628, 0.116141, 0.317004, 0.137391, 0.149881, 0.154796]"
CC(=O)C(C)Oc1c(Cl)cc(Cl)c2ccc(C)nc12,"[-0.469317, 0.481612, -0.486204, 0.114885, -0.380694, -0.252054, 0.108384, 0.058569, -0.051611, -0.212383, 0.122298, -0.107426, -0.036167, -0.060746, -0.195344, 0.339122, -0.413349, -0.375057, 0.140664, 0.144667, 0.154589, 0.140774, 0.073471, 0.125433, 0.125621, 0.122817, 0.149534, 0.10874, 0.131616, 0.131069, 0.133311, 0.133178]"
C[C@@H](CSc1c[nH]c2ccccc12)N=C1CCCN1C,"[-0.38026, 0.222245, -0.187363, -0.162233, -0.096434, -0.009475, -0.266395, 0.166915, -0.195677, -0.111564, -0.130881, -0.130548, -0.034887, -0.545796, 0.351534, -0.221235, -0.123808, -0.026632, -0.149939, -0.215047, 0.107138, 0.108744, 0.102998, 0.025444, 0.101727, 0.118373, 0.12858, 0.328604, 0.129791, 0.106018, 0.103868, 0.102879, 0.097519, 0.10447, 0.078874, 0.083802, 0.061689, 0.065381, 0.091394, 0.106451, 0.093738]"
CC(C)(C)C(Cn1cncn1)=NOC(=O)Nc1ccc(Cl)cc1,"[-0.39311, 0.216665, -0.382178, -0.378167, 0.1631, -0.12021, 0.150638, 0.086402, -0.425128, 0.140772, -0.338404, -0.19737, -0.19748, 0.698411, -0.537066, -0.45483, 0.248448, -0.183639, -0.142663, 0.136954, -0.150663, -0.141432, -0.177092, 0.122413, 0.115029, 0.108134, 0.108055, 0.114901, 0.114452, 0.111905, 0.117773, 0.113239, 0.114535, 0.129529, 0.137462, 0.123438, 0.322052, 0.127575, 0.128891, 0.13324, 0.135416]"
NC1=NC(Nc2ccc(F)c(F)c2)=NC2(CCCCC2)N1,"[-0.704136, 0.639594, -0.696142, 0.550136, -0.394729, 0.268074, -0.197948, -0.18843, 0.142659, -0.143865, 0.194155, -0.138665, -0.328896, -0.57344, 0.42216, -0.22012, -0.113259, -0.122737, -0.112463, -0.227222, -0.521074, 0.342147, 0.343914, 0.30366, 0.114, 0.144498, 0.158168, 0.08075, 0.092175, 0.067465, 0.071101, 0.061066, 0.064082, 0.058294, 0.071216, 0.095939, 0.088551, 0.309321]"
CCC1(c2c(Cl)cc(F)c(O)c2F)COCCN1,"[-0.317114, -0.162972, 0.217967, -0.144721, 0.129538, -0.089049, -0.292589, 0.195272, -0.13311, 0.08164, -0.449886, 0.172864, -0.109335, -0.018829, -0.282762, 0.051516, -0.020031, -0.472991, 0.105862, 0.095267, 0.099527, 0.069516, 0.082794, 0.159672, 0.415498, 0.080523, 0.05779, 0.051749, 0.055942, 0.046319, 0.082462, 0.24167]"
CCOC(=O)c1cn2c(Br)ccc2cn1,"[-0.366071, 0.124347, -0.293703, 0.559882, -0.512625, 0.028186, -0.041684, 0.026458, 0.097294, -0.061045, -0.190093, -0.219799, 0.098939, 0.059885, -0.331618, 0.117626, 0.114868, 0.116514, 0.068575, 0.066666, 0.121466, 0.154815, 0.149221, 0.111898]"
CN1CC2(CCCN(C(=O)CCc3cc(Cl)no3)C2)OC1=O,"[-0.20762, -0.183552, -0.11966, 0.279811, -0.219647, -0.141225, -0.03529, -0.182767, 0.516868, -0.547051, -0.250471, -0.186816, 0.278755, -0.359499, 0.242079, -0.05412, -0.292625, -0.057451, -0.117658, -0.350057, 0.656692, -0.576187, 0.099861, 0.111009, 0.118303, 0.097238, 0.093209, 0.10563, 0.099173, 0.087798, 0.078885, 0.0839, 0.08116, 0.116391, 0.117181, 0.118633, 0.117746, 0.183785, 0.096583, 0.101005]"
Cn1cc(-n2ccc(=O)nc2SCC(=O)O)cn1,"[-0.247328, 0.214874, -0.159355, 0.039846, -0.064855, 0.081384, -0.317812, 0.584818, -0.566656, -0.494936, 0.313688, -0.042028, -0.296355, 0.720244, -0.555304, -0.543783, -0.075619, -0.306584, 0.13141, 0.123779, 0.136042, 0.160466, 0.121906, 0.154585, 0.162299, 0.154953, 0.428015, 0.142306]"
C[C@]1(Br)[C@H]2CCC[C@@H]1[C@H]2S(=O)(=O)c1ccccc1,"[-0.400303, 0.195511, -0.209007, -0.03131, -0.146657, -0.127097, -0.145848, -0.029194, -0.210633, 1.058807, -0.591075, -0.590915, -0.106419, -0.084477, -0.087515, -0.068111, -0.090211, -0.081624, 0.126635, 0.129699, 0.129003, 0.094546, 0.081751, 0.078034, 0.071609, 0.073167, 0.081471, 0.076531, 0.094162, 0.118913, 0.123315, 0.11572, 0.112215, 0.116633, 0.122673]"
Cc1occc1-c1oncc1-c1ccnc(N2CCOCC2)n1,"[-0.416515, 0.286894, -0.163373, 0.013275, -0.21305, -0.138973, 0.21541, -0.062129, -0.231992, -0.003139, -0.14818, 0.309418, -0.297287, 0.165279, -0.46381, 0.470989, -0.169305, -0.059155, 0.041446, -0.307361, 0.048512, -0.064353, -0.467543, 0.144271, 0.141527, 0.141522, 0.120894, 0.144094, 0.145773, 0.130643, 0.090008, 0.084249, 0.076156, 0.052121, 0.082763, 0.056074, 0.072407, 0.074687, 0.097755]"
O=C1OCc2c1ccc(NC(=O)C(=O)N(Cc1ccccc1)C)c2,"[-0.524985, 0.568548, -0.298763, 0.017282, 0.080737, -0.143864, -0.042268, -0.20369, 0.27762, -0.38922, 0.45035, -0.461351, 0.356109, -0.533603, -0.074667, -0.072857, 0.080122, -0.139822, -0.094539, -0.105287, -0.094517, -0.155573, -0.21877, -0.245413, 0.100266, 0.099144, 0.12433, 0.134388, 0.313629, 0.090949, 0.101348, 0.10865, 0.106426, 0.104737, 0.104777, 0.105413, 0.111024, 0.108807, 0.112236, 0.142296]"
Nc1cc(Cl)nc2c(Br)cccc12,"[-0.624392, 0.335853, -0.364839, 0.339706, -0.132604, -0.440312, 0.189528, 0.047177, -0.115897, -0.122367, -0.092365, -0.12024, -0.075274, 0.330503, 0.343412, 0.151482, 0.126654, 0.116483, 0.107492]"
CC(C)(C)OC(=O)Nc1ccc(Br)o1,"[-0.437845, 0.456605, -0.438692, -0.421118, -0.337302, 0.742206, -0.607352, -0.488012, 0.388419, -0.329529, -0.222238, 0.167278, -0.078289, -0.192292, 0.126785, 0.128256, 0.124568, 0.128391, 0.124617, 0.127142, 0.122389, 0.121293, 0.122194, 0.348654, 0.162936, 0.160935]"
s1c(F)cn2c1nc(-c1ccc([N+]([O-])=O)cc1)c2C=O,"[0.061525, 0.172323, -0.082359, -0.160875, 0.01883, 0.23522, -0.432115, 0.133784, 0.071502, -0.100554, -0.10633, 0.049112, 0.584696, -0.392785, -0.394818, -0.101996, -0.121215, -0.058787, 0.287206, -0.423805, 0.182373, 0.129148, 0.135714, 0.134798, 0.121002, 0.05841]"
CC1(NS(=O)(=O)C2Cc3ccccc3C2)Cc2ccccc2C1,"[-0.422829, 0.353803, -0.607779, 1.168666, -0.588098, -0.600128, -0.12429, -0.189974, 0.068351, -0.15156, -0.107908, -0.108598, -0.151726, 0.064918, -0.177042, -0.243583, 0.060455, -0.157148, -0.109907, -0.108229, -0.155836, 0.069422, -0.261978, 0.130424, 0.119012, 0.119429, 0.317393, 0.110691, 0.101664, 0.100334, 0.110576, 0.103659, 0.103882, 0.111849, 0.103688, 0.10542, 0.105875, 0.10339, 0.109431, 0.099045, 0.102061, 0.111158, 0.10674, 0.105276]"
S=C(NCCCn1cncc1)[C@H](c1ccccc1)C,"[-0.54179, 0.316454, -0.302665, 0.017283, -0.179722, -0.030693, 0.021172, 0.069741, -0.415081, -0.049237, -0.148104, -0.030343, 0.08005, -0.129395, -0.095544, -0.107401, -0.099174, -0.155703, -0.338503, 0.292945, 0.079495, 0.071327, 0.098216, 0.09581, 0.090533, 0.091828, 0.118253, 0.117677, 0.135428, 0.069413, 0.100731, 0.10537, 0.103192, 0.102671, 0.102033, 0.118091, 0.112652, 0.112989]"
CC[C@H](C)[C@H](N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1,"[-0.321703, -0.105547, 0.017537, -0.358516, 0.136509, -0.719279, 0.096646, -0.145375, 0.123321, 0.002558, -0.31339, 0.641446, -0.678772, -0.5993, 0.44116, -0.534279, -0.135461, -0.068214, -0.00792, -0.425619, -0.011832, -0.05261, -0.171774, -0.244494, 0.096982, 0.088442, 0.100237, 0.058551, 0.062593, 0.046013, 0.101775, 0.099078, 0.106084, 0.055443, 0.282354, 0.291344, 0.16188, 0.087052, 0.127144, 0.144599, 0.309519, 0.353834, 0.074855, 0.077198, 0.087229, 0.073695, 0.240964, 0.074794, 0.061208, 0.098987, 0.073053]"
Cc1cc(OCC(CN)N(C)C)cc(C)c1Cl,"[-0.370519, 0.135412, -0.310624, 0.273119, -0.242613, 0.009141, 0.040818, 0.008919, -0.686444, -0.154243, -0.225833, -0.230016, -0.28619, 0.129649, -0.367728, -0.009594, -0.12629, 0.120259, 0.125657, 0.120152, 0.124639, 0.065896, 0.062727, 0.060711, 0.073401, 0.058681, 0.280669, 0.270307, 0.099714, 0.077625, 0.100101, 0.099483, 0.099767, 0.07429, 0.136798, 0.124743, 0.118968, 0.118446]"
S(=O)(=O)(NCc1ccccc1)[C@H]1[C@@H]2C=C[C@H](C1)C2,"[1.174993, -0.620425, -0.610494, -0.535958, 0.000532, 0.077119, -0.146865, -0.098757, -0.107667, -0.098601, -0.151366, -0.166858, 0.018881, -0.158992, -0.141279, 0.03099, -0.176395, -0.199225, 0.308527, 0.080958, 0.070485, 0.113702, 0.110857, 0.108016, 0.111001, 0.114302, 0.119759, 0.082301, 0.122908, 0.117985, 0.0789, 0.094225, 0.096667, 0.090562, 0.089214]"
CCC(CC)N1C(=O)c2cc(Br)ccc2S1(=O)=O,"[-0.330042, -0.126447, 0.16292, -0.140678, -0.319185, -0.377273, 0.49692, -0.482767, -0.028934, -0.114532, 0.127396, -0.099315, -0.114064, -0.040803, -0.117087, 1.140711, -0.53894, -0.536495, 0.10381, 0.107306, 0.10012, 0.082647, 0.085249, 0.06446, 0.08645, 0.080542, 0.108376, 0.102499, 0.102748, 0.142712, 0.137674, 0.134024]"
C#Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1N,"[-0.373208, 0.001913, -0.130361, 0.081174, -0.18089, 0.316619, -0.302437, 0.221144, -0.569387, 0.119503, 0.073111, -0.554357, -0.340977, 0.635433, -0.595814, -0.607123, 0.482302, -0.62047, 0.248323, 0.125455, 0.05255, 0.12314, 0.121066, 0.059544, 0.374569, 0.05848, 0.066811, 0.041948, 0.37396, 0.343447, 0.354533]"
Clc1c(=O)[nH][n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,"[0.034148, 0.062805, 0.485788, -0.465783, -0.257404, 0.157104, 0.172187, -0.280425, 0.089693, 0.037259, -0.510778, 0.127356, -0.533528, 0.112883, -0.53405, 0.066386, -0.119525, 0.339586, 0.103871, 0.085668, 0.080821, 0.074776, 0.383087, 0.082758, 0.406868, 0.079776, 0.388794, 0.153134, 0.176742]"
[O-][n+]1nc(=NC2CCCC2)n(O)c2c1cccc2C,"[-0.415352, 0.483966, -0.360313, 0.363172, -0.44253, 0.178906, -0.170223, -0.116674, -0.109774, -0.168044, 0.00726, -0.375799, 0.042495, 0.001968, -0.116578, -0.093454, -0.117308, 0.098257, -0.371861, 0.036649, 0.073052, 0.07949, 0.063833, 0.059671, 0.062626, 0.06041, 0.066677, 0.079703, 0.359793, 0.133209, 0.116385, 0.120352, 0.127622, 0.122194, 0.120218]"
ClCC12NC(Cc3ccccc31)c1ccccc12,"[-0.173847, -0.099816, 0.186209, -0.499971, 0.120676, -0.208972, 0.081444, -0.154284, -0.102572, -0.102157, -0.141065, -0.010134, 0.01396, -0.141555, -0.106498, -0.102214, -0.128714, -0.021352, 0.114132, 0.119932, 0.257193, 0.07284, 0.097804, 0.093265, 0.109074, 0.100148, 0.103224, 0.101003, 0.111123, 0.103391, 0.100708, 0.107024]"
O=C1c2c(cccc2)C(=O)C2=C1OCCOCCOCCO2,"[-0.415295, 0.368617, -0.056125, -0.045477, -0.088836, -0.071265, -0.078651, -0.08034, 0.354276, -0.425157, 0.007591, 0.067613, -0.165827, 0.01131, 0.023977, -0.298181, 0.035586, 0.025983, -0.289025, 0.029437, 0.027441, -0.223553, 0.116848, 0.113254, 0.111675, 0.117144, 0.079232, 0.062936, 0.059601, 0.082155, 0.063997, 0.073898, 0.051116, 0.066903, 0.077705, 0.056566, 0.081279, 0.071592]"
O=C(NCc1cccs1)C1=NS(=O)(=O)c2ccccc2N1,"[-0.524937, 0.465992, -0.367441, 0.008055, -0.00785, -0.168677, -0.113621, -0.192669, 0.050383, 0.331252, -0.54184, 1.186008, -0.565504, -0.56467, -0.20124, -0.063873, -0.108717, -0.053658, -0.189572, 0.248952, -0.362278, 0.30165, 0.107795, 0.094498, 0.129387, 0.126966, 0.152112, 0.12331, 0.119376, 0.116443, 0.136788, 0.327577]"
O=C1NC(=O)C(c2cc(OC)ccc2)=C1N1c2c(cccc2)CC1,"[-0.479641, 0.533552, -0.523383, 0.554199, -0.49732, -0.239392, 0.126109, -0.261297, 0.268669, -0.215679, -0.128736, -0.249256, -0.062056, -0.182094, 0.039251, -0.051829, 0.118039, 0.033828, -0.151557, -0.116703, -0.096702, -0.162764, -0.174657, -0.015385, 0.352675, 0.134041, 0.09351, 0.095573, 0.109071, 0.118914, 0.10659, 0.107719, 0.114748, 0.103238, 0.105384, 0.124843, 0.099771, 0.103519, 0.074512, 0.090696]"
COC(=O)c1c(N(C)CC(C)C(=O)O)sc2c1CCCC2,"[-0.129214, -0.24981, 0.609708, -0.533999, -0.278977, 0.117127, -0.088387, -0.223965, -0.043387, -0.089511, -0.343404, 0.669761, -0.578353, -0.535811, -0.052972, -0.043788, 0.036819, -0.149673, -0.117717, -0.116668, -0.142209, 0.102044, 0.10873, 0.106291, 0.095156, 0.122302, 0.111595, 0.080992, 0.082149, 0.097605, 0.112187, 0.115034, 0.116269, 0.421368, 0.080685, 0.0825, 0.070857, 0.06987, 0.071767, 0.072936, 0.078245, 0.085847]"
CCOC(=O)C1(C#N)C(C)C(OC)(OC)C1(OC)OC,"[-0.365521, 0.124385, -0.269428, 0.590793, -0.51125, -0.150015, 0.303296, -0.440599, -0.054348, -0.345746, 0.295121, -0.266205, -0.126815, -0.263617, -0.122521, 0.31291, -0.28751, -0.119197, -0.256668, -0.126299, 0.119167, 0.118358, 0.116221, 0.068409, 0.072633, 0.090383, 0.115735, 0.116519, 0.113159, 0.108312, 0.089441, 0.090263, 0.093751, 0.078196, 0.106827, 0.110699, 0.091859, 0.091494, 0.100488, 0.096338, 0.090982]"
OC1Cc2ccccc2C1n1nnc2ccccc12,"[-0.575284, 0.235632, -0.24942, 0.081058, -0.151635, -0.093766, -0.106898, -0.125475, -0.012451, 0.020097, 0.034936, -0.104436, -0.273705, 0.106728, -0.132002, -0.111889, -0.079911, -0.171507, 0.074923, 0.383477, 0.04148, 0.101696, 0.105803, 0.112926, 0.101194, 0.106656, 0.107946, 0.101894, 0.126311, 0.109757, 0.110639, 0.125228]"
CC(=CC(=O)NC(C1CC1)C1CC1)c1ccccc1F,"[-0.382058, 0.212837, -0.347456, 0.571096, -0.557531, -0.453392, 0.143979, -0.058307, -0.23745, -0.233968, -0.059293, -0.243976, -0.23266, -0.068844, -0.114337, -0.123378, -0.073026, -0.230814, 0.252563, -0.152588, 0.114627, 0.132584, 0.135645, 0.127738, 0.290254, 0.069674, 0.079996, 0.105971, 0.111524, 0.105918, 0.117103, 0.081364, 0.111182, 0.107271, 0.112347, 0.10877, 0.114972, 0.109806, 0.110712, 0.141144]"
COc1c(C)c(C)c(C=NO)c(O)c1C/C=C(\C)CCC(=O)O,"[-0.123095, -0.237176, 0.157141, -0.030331, -0.349009, 0.086713, -0.363053, -0.166434, 0.058363, -0.157677, -0.392728, 0.254826, -0.460029, -0.121024, -0.11629, -0.188438, 0.121867, -0.372592, -0.150423, -0.30209, 0.693251, -0.534733, -0.561483, 0.077782, 0.087207, 0.102453, 0.108032, 0.113767, 0.115968, 0.117385, 0.122543, 0.119667, 0.100802, 0.384162, 0.351337, 0.093244, 0.085009, 0.095126, 0.11269, 0.11358, 0.123329, 0.087164, 0.087993, 0.124935, 0.120098, 0.410173]"
Cn1c(=O)c2cnc(-c3ccccc3O)nc2n(C)c1=O,"[-0.205147, -0.182763, 0.504716, -0.522634, -0.248656, 0.176833, -0.42037, 0.42532, -0.130437, -0.082649, -0.143149, -0.045908, -0.263655, 0.321776, -0.474909, -0.435614, 0.353575, -0.135878, -0.203282, 0.571348, -0.548921, 0.117822, 0.12998, 0.118568, 0.104545, 0.109336, 0.109732, 0.108164, 0.129903, 0.397943, 0.130229, 0.115484, 0.118698]"
CN(C)C(=O)n1nc(-c2cccs2)c2c1-c1ccccc1C2=O,"[-0.221131, -0.080186, -0.217298, 0.547834, -0.551037, 0.032355, -0.316054, 0.182002, -0.036361, -0.129442, -0.115623, -0.179498, 0.077437, -0.239275, 0.121033, 0.016242, -0.113867, -0.072945, -0.098329, -0.081515, -0.073838, 0.43931, -0.443151, 0.115227, 0.11756, 0.102948, 0.11209, 0.111007, 0.125071, 0.129276, 0.12799, 0.152876, 0.124783, 0.106915, 0.109323, 0.11827]"
NC(=O)Cn1c2ccc(F)cc2c2nc3n(c(=O)c12)CCCS3,"[-0.682286, 0.622278, -0.597044, -0.162536, -0.025049, 0.116701, -0.145407, -0.203077, 0.275068, -0.168993, -0.238784, -0.03298, 0.152148, -0.433124, 0.280468, -0.131776, 0.445015, -0.549143, -0.102022, -0.019854, -0.145951, -0.136391, -0.073235, 0.321752, 0.351555, 0.124214, 0.12207, 0.124278, 0.143291, 0.150478, 0.088616, 0.102476, 0.107654, 0.098958, 0.119209, 0.101423]"
O=C1N2[C@@]3([C@@H](O)[C@H](O)[C@@H](Cc4ccccc4)N1)CC[C@@H]2CC3,"[-0.621045, 0.647581, -0.335038, 0.165665, 0.103076, -0.540692, 0.148098, -0.545542, 0.131244, -0.225819, 0.11023, -0.162974, -0.088371, -0.113425, -0.091983, -0.152833, -0.488084, -0.200063, -0.170575, 0.130985, -0.180933, -0.198898, 0.044715, 0.375609, 0.047499, 0.371245, 0.047904, 0.100277, 0.112598, 0.106464, 0.101651, 0.102778, 0.103014, 0.10932, 0.29403, 0.086557, 0.089222, 0.084104, 0.085434, 0.071592, 0.087741, 0.084347, 0.086124, 0.087171]"
Cc1nonc1CNc1cncc(C2CCCN2)n1,"[-0.382263, 0.203688, -0.258455, 0.064479, -0.236932, 0.094937, -0.011751, -0.395053, 0.337634, -0.067154, -0.270225, -0.046048, 0.185572, 0.10604, -0.170809, -0.147102, 0.019037, -0.455234, -0.403203, 0.14151, 0.142797, 0.126538, 0.101613, 0.105466, 0.290584, 0.109561, 0.087512, 0.065266, 0.074599, 0.076691, 0.073757, 0.07014, 0.067815, 0.045838, 0.253152]"
CC(C)(C)C(=O)Nc1ccncc1C1OCCO1,"[-0.379545, 0.159705, -0.373489, -0.372932, 0.529174, -0.552846, -0.429445, 0.248838, -0.224599, 0.10467, -0.362488, 0.077934, -0.156802, 0.339203, -0.324205, 0.033879, 0.036687, -0.3196, 0.102377, 0.114748, 0.117748, 0.112416, 0.110629, 0.114159, 0.106885, 0.121773, 0.119402, 0.295306, 0.122195, 0.088813, 0.093154, 0.051971, 0.081639, 0.064096, 0.08223, 0.066321]"
CC(=O)N[C@@H]1[C@H](N)[C@@H](F)[C@](F)(C(N)=O)O[C@H]1[C@H](O)[C@H](O)CO,"[-0.482107, 0.636879, -0.588512, -0.45945, 0.048621, 0.091447, -0.692949, 0.069099, -0.168657, 0.299975, -0.178105, 0.521477, -0.653821, -0.550853, -0.347127, 0.095872, 0.140254, -0.54864, 0.154254, -0.561806, 0.048365, -0.544631, 0.153227, 0.151003, 0.144286, 0.299365, 0.090963, 0.060452, 0.288115, 0.291871, 0.075128, 0.345509, 0.357225, 0.06766, 0.06122, 0.38201, 0.022989, 0.364837, 0.063088, 0.077086, 0.374379]"
CCNc1c(C#N)cnc2c(OC)ccc(Br)c12,"[-0.36424, 0.077814, -0.32027, 0.251649, -0.154681, 0.288327, -0.463361, 0.102754, -0.376619, 0.13509, 0.196998, -0.183778, -0.133905, -0.217897, -0.125311, 0.053643, -0.111646, -0.102633, 0.107214, 0.115925, 0.122128, 0.065563, 0.069686, 0.290936, 0.102167, 0.099023, 0.100036, 0.114528, 0.130074, 0.130788]"
CC(C)(C)c1c(CN)oc2c(Cl)cc(F)cc12,"[-0.388896, 0.26933, -0.384059, -0.381551, -0.145594, 0.161547, 0.010217, -0.671283, -0.195532, 0.108426, 0.088138, -0.089689, -0.303941, 0.303981, -0.160894, -0.275149, 0.018271, 0.108721, 0.114326, 0.109109, 0.107765, 0.112753, 0.110735, 0.110881, 0.107027, 0.111545, 0.082925, 0.084553, 0.289097, 0.28668, 0.161785, 0.138777]"
CC(C)N1C(=O)C2C(C(=O)O)C3CCCCC3=CC12,"[-0.392257, 0.255275, -0.400765, -0.24044, 0.479312, -0.538429, -0.168404, -0.144807, 0.6739, -0.567602, -0.550845, -0.012134, -0.160176, -0.123588, -0.120655, -0.163947, 0.094614, -0.249451, 0.120447, 0.112197, 0.113402, 0.119739, 0.043103, 0.115855, 0.109225, 0.120673, 0.108964, 0.095357, 0.428565, 0.07629, 0.077897, 0.078172, 0.072185, 0.0711, 0.069593, 0.068707, 0.081422, 0.081356, 0.10332, 0.062827]"
OCc1cncn1Cc1ccc(Br)cc1,"[-0.522722, 0.073301, 0.046277, -0.095616, -0.413522, 0.077543, -0.02797, -0.067634, 0.070611, -0.119824, -0.129082, 0.112813, -0.140384, -0.134106, -0.126212, 0.37657, 0.052892, 0.057307, 0.120545, 0.111089, 0.100215, 0.095869, 0.114828, 0.127096, 0.126583, 0.113533]"
NC(=O)CNCC1(O)CCCN(CCc2ccccc2)C1=O,"[-0.681844, 0.619026, -0.62937, -0.133066, -0.382976, -0.089601, 0.221933, -0.562692, -0.192141, -0.151559, -0.027795, -0.176804, -0.016952, -0.201706, 0.11241, -0.161989, -0.091591, -0.113909, -0.094689, -0.155477, 0.419657, -0.539333, 0.28877, 0.357349, 0.091105, 0.116382, 0.260165, 0.075479, 0.078447, 0.369093, 0.087598, 0.10365, 0.090633, 0.085069, 0.09203, 0.063878, 0.086077, 0.075183, 0.099227, 0.086328, 0.105917, 0.099361, 0.103627, 0.104225, 0.110876]"
O=C1N(C)[C@H]2[C@](C)(C=C1)[C@@H]1[C@@H]([C@H]3[C@@](C)([C@@H](N(C=O)C)CC3)CC1)CC2,"[-0.592416, 0.504764, -0.145066, -0.213417, 0.072688, 0.105766, -0.377589, -0.071185, -0.264185, -0.04977, -0.015059, -0.037812, 0.107588, -0.376948, 0.060713, -0.116526, 0.356905, -0.545503, -0.216331, -0.184675, -0.154457, -0.182016, -0.146821, -0.147228, -0.171095, 0.120669, 0.099898, 0.09827, 0.038251, 0.115074, 0.118232, 0.11028, 0.108913, 0.13837, 0.051558, 0.051396, 0.052908, 0.110443, 0.115719, 0.112295, 0.054616, 0.049024, 0.100099, 0.119336, 0.106859, 0.079394, 0.085144, 0.071647, 0.076288, 0.071619, 0.074706, 0.074178, 0.080354, 0.068238, 0.080005, 0.085657, 0.080239]"
Cc1cc(CNc2cc(C(N)=O)cc(F)c2C)no1,"[-0.411885, 0.31922, -0.37535, 0.195642, -0.026347, -0.411194, 0.192665, -0.234301, -0.009145, 0.608539, -0.710563, -0.581454, -0.276427, 0.251244, -0.151786, -0.042457, -0.348258, -0.287267, -0.085797, 0.143248, 0.143109, 0.148024, 0.173971, 0.076541, 0.0946, 0.268225, 0.131283, 0.346139, 0.353746, 0.14108, 0.121897, 0.124109, 0.118948]"
S(=O)(=O)(OC[C@]12OC(C)(C)O[C@H]1CCCO2)N,"[1.369049, -0.573471, -0.561499, -0.370431, -0.035089, 0.348587, -0.398064, 0.562291, -0.468775, -0.466804, -0.369946, 0.105658, -0.180172, -0.167397, 0.06677, -0.326126, -0.794265, 0.097916, 0.099026, 0.1379, 0.124842, 0.134284, 0.130661, 0.137677, 0.132066, 0.067021, 0.090172, 0.088963, 0.085667, 0.09049, 0.05833, 0.078345, 0.362795, 0.34353]"
CCOC(=O)c1sc2ccsc2c1CSc1nnnn1C,"[-0.362098, 0.128144, -0.285384, 0.577502, -0.520507, -0.197102, 0.090071, 0.01012, -0.144727, -0.15756, 0.093299, -0.087288, 0.100517, -0.169554, -0.024598, 0.166555, -0.315393, -0.081266, -0.17649, 0.141762, -0.245472, 0.116061, 0.116268, 0.115184, 0.06515, 0.069552, 0.144285, 0.160216, 0.135621, 0.127607, 0.129786, 0.146989, 0.132749]"
Fc1c(C#N)c(NN=C2C(=O)CC(C)(C)CC2=O)ccc1,"[-0.136267, 0.303009, -0.160048, 0.289611, -0.412867, 0.202651, -0.132555, -0.051246, -0.106585, 0.446474, -0.466842, -0.319088, 0.256198, -0.391928, -0.389161, -0.321993, 0.443581, -0.482951, -0.197474, -0.00494, -0.243931, 0.27824, 0.130049, 0.124469, 0.120544, 0.107948, 0.11877, 0.112409, 0.110701, 0.113707, 0.125099, 0.120516, 0.132501, 0.126362, 0.155036]"
Cc1occc1C(CSc1ccccc1)C(=O)O,"[-0.396735, 0.2215, -0.177809, 0.01223, -0.236455, -0.079064, -0.102165, -0.159566, -0.119743, 0.073565, -0.137295, -0.085899, -0.102807, -0.089133, -0.129827, 0.661973, -0.5335, -0.555457, 0.122685, 0.141269, 0.129138, 0.111124, 0.141496, 0.108564, 0.110233, 0.117121, 0.107224, 0.105502, 0.101323, 0.105932, 0.111066, 0.423507]"
CCn1ncc(Cl)c1C(=O)n1nc(C)cc1C,"[-0.355018, -9e-06, 0.176363, -0.274513, -0.080159, 0.033117, -0.051121, -0.107638, 0.484196, -0.44335, -0.024789, -0.367666, 0.286954, -0.387455, -0.357105, 0.215082, -0.397412, 0.115054, 0.120047, 0.120159, 0.096967, 0.090674, 0.148046, 0.130506, 0.132301, 0.134827, 0.160449, 0.143585, 0.129416, 0.128489]"
CC1CC(C)CN(CC(C)NS(N)(=O)=O)C1,"[-0.364803, 0.062504, -0.191638, 0.064539, -0.360277, -0.064761, -0.182799, -0.104698, 0.219343, -0.385552, -0.583596, 1.346314, -0.825343, -0.613328, -0.591224, -0.062946, 0.104056, 0.100481, 0.103283, 0.052092, 0.073848, 0.069367, 0.045029, 0.09541, 0.100794, 0.101019, 0.067729, 0.04068, 0.077024, 0.057796, 0.038315, 0.119668, 0.122434, 0.113378, 0.320225, 0.360337, 0.364271, 0.064308, 0.046722]"
[O-][N+](=O)N=C1N(C(=O)C)CCCN1C[C@H]1COCC1,"[-0.453544, 0.737449, -0.437977, -0.512728, 0.455703, -0.279132, 0.62544, -0.515105, -0.487406, 0.003443, -0.178235, -0.034026, -0.10732, -0.064524, -0.020135, 0.040777, -0.313381, 0.076004, -0.19515, 0.163471, 0.161094, 0.153715, 0.079109, 0.079805, 0.111977, 0.092638, 0.087901, 0.098393, 0.085463, 0.093711, 0.071084, 0.050204, 0.071209, 0.054707, 0.04252, 0.076963, 0.085879]"
Cc1cc2cc(CCC(=O)O)c(O)c(O)c2c(=O)o1,"[-0.422905, 0.344223, -0.348857, 0.142673, -0.232023, 0.036698, -0.135563, -0.308461, 0.698712, -0.53637, -0.565284, 0.098043, -0.48651, 0.241925, -0.43375, -0.238825, 0.591101, -0.531658, -0.267659, 0.137159, 0.140928, 0.140704, 0.142288, 0.122379, 0.105091, 0.088123, 0.13273, 0.124028, 0.423096, 0.404336, 0.393628]"
N=C(N)c1ccc(Oc2ccc(C(=N)N)c(F)c2)cc1,"[-0.780207, 0.504898, -0.696216, -0.043774, -0.089761, -0.20947, 0.263802, -0.240204, 0.298439, -0.242134, -0.049826, -0.158395, 0.528435, -0.77455, -0.717926, 0.293225, -0.152009, -0.34088, -0.202734, -0.097098, 0.313422, 0.329464, 0.339584, 0.11605, 0.134547, 0.134075, 0.119768, 0.317167, 0.346311, 0.336502, 0.167728, 0.135176, 0.116589]"
N#CCc1ccc(Br)cc1Br,"[-0.466479, 0.328727, -0.200874, 0.064229, -0.105759, -0.130357, 0.130684, -0.113649, -0.179031, 0.0722, -0.085963, 0.139261, 0.150211, 0.123594, 0.129731, 0.143475]"
Clc1ccc(CC2C(=O)N(c3nc(C)cc(C)n3)C(=O)C2)cc1,"[-0.143706, 0.147411, -0.154787, -0.131368, 0.102638, -0.189487, -0.076943, 0.531541, -0.486685, -0.32641, 0.514983, -0.477063, 0.390934, -0.414663, -0.317102, 0.385925, -0.411233, -0.473105, 0.578545, -0.497527, -0.301677, -0.133388, -0.157241, 0.128236, 0.119133, 0.09955, 0.098412, 0.104162, 0.138865, 0.13531, 0.137947, 0.148389, 0.138462, 0.134772, 0.13759, 0.13408, 0.142613, 0.113082, 0.129805]"
NCCN1CCOC(c2cc(Cl)ccc2F)C1,"[-0.707327, 0.055788, -0.061852, -0.206198, -0.078374, 0.04489, -0.30163, 0.160125, -0.055606, -0.17187, 0.138379, -0.141604, -0.136309, -0.203511, 0.24201, -0.153177, -0.100976, 0.289332, 0.288356, 0.036699, 0.065446, 0.047806, 0.067074, 0.066739, 0.091328, 0.05219, 0.071086, 0.051408, 0.131585, 0.129964, 0.145223, 0.066146, 0.076862]"
CCn1c(NC(=O)C(C)COC)nc2cc(F)ccc12,"[-0.365009, 0.044665, -0.111238, 0.444075, -0.483057, 0.552492, -0.507042, -0.092215, -0.34955, 0.044061, -0.255057, -0.14238, -0.5341, 0.18559, -0.301677, 0.287836, -0.171242, -0.244918, -0.141694, 0.057878, 0.106516, 0.125086, 0.11532, 0.085638, 0.073004, 0.308899, 0.099712, 0.113444, 0.115376, 0.11092, 0.070725, 0.065899, 0.082755, 0.089456, 0.106693, 0.155001, 0.139409, 0.118727]"
COc1ccc2c(c1)CC(CC1(O)C(=O)Nc3ccccc31)C2=O,"[-0.131161, -0.205033, 0.291996, -0.253872, -0.038259, -0.133604, 0.135281, -0.279209, -0.208158, -0.070364, -0.233498, 0.216738, -0.538036, 0.490811, -0.523736, -0.423621, 0.201489, -0.208125, -0.077631, -0.137455, -0.084106, -0.078665, 0.422566, -0.493814, 0.100054, 0.112215, 0.100647, 0.125377, 0.112523, 0.139774, 0.097992, 0.09976, 0.090643, 0.109462, 0.096054, 0.388497, 0.343587, 0.123848, 0.106187, 0.104743, 0.108099]"
CCc1nc2ccccn2c1N(C(C)=O)c1ccc(OC)cc1,"[-0.319611, -0.112457, 0.145054, -0.546745, 0.293187, -0.198811, -0.072231, -0.166149, 0.007073, -0.022942, 0.071895, -0.247132, 0.601471, -0.479973, -0.59059, 0.139601, -0.133337, -0.228725, 0.26051, -0.222833, -0.135898, -0.204376, -0.143529, 0.107091, 0.106053, 0.102156, 0.094539, 0.081462, 0.143039, 0.117815, 0.135208, 0.119501, 0.16059, 0.151846, 0.153929, 0.125885, 0.131923, 0.102147, 0.102213, 0.113229, 0.135691, 0.122234]"
NCC(c1ccccn1)N(CC(F)(F)F)C1CC1,"[-0.662818, 0.026871, 0.023537, 0.208139, -0.18221, -0.036901, -0.167605, 0.082832, -0.338843, -0.197782, -0.253961, 0.771661, -0.270317, -0.259058, -0.250306, 0.084971, -0.256537, -0.255199, 0.279618, 0.290644, 0.068668, 0.049999, 0.070522, 0.105336, 0.109818, 0.116986, 0.083338, 0.126578, 0.110327, 0.056952, 0.119234, 0.115218, 0.111605, 0.118683]"
N#Cc1c(-n2cncn2)nsc1-c1ccccc1,"[-0.416189, 0.295375, -0.126187, 0.293784, 0.087872, 0.124762, -0.398608, 0.166365, -0.294845, -0.400462, 0.268964, 0.008919, 0.05239, -0.12056, -0.081482, -0.083394, -0.085785, -0.124549, 0.130853, 0.132377, 0.118283, 0.11345, 0.111423, 0.11318, 0.114066]"
S1C(COc2c(OC)cccc2)N(C(=O)CS)CC1,"[-0.128911, 0.087046, -0.001735, -0.222552, 0.157536, 0.154099, -0.189429, -0.129339, -0.233469, -0.110746, -0.114583, -0.228361, -0.21348, 0.535071, -0.524512, -0.243725, -0.219866, -0.002044, -0.153883, 0.093721, 0.076048, 0.082145, 0.095047, 0.106444, 0.095596, 0.117892, 0.104189, 0.104444, 0.12278, 0.132608, 0.132571, 0.142254, 0.07271, 0.081031, 0.099884, 0.123516]"
N#Cc1ncccc1OCc1nc(-c2ccccn2)no1,"[-0.406257, 0.27136, 0.092438, -0.307422, 0.064731, -0.083906, -0.18186, 0.20759, -0.199502, -0.029089, 0.391075, -0.470634, 0.271564, 0.17551, -0.1503, -0.031611, -0.133218, 0.097309, -0.344097, -0.232296, -0.069874, 0.100156, 0.131946, 0.139305, 0.11966, 0.115896, 0.127856, 0.118035, 0.120493, 0.095142]"
CCC(C)(CC(=O)OC)NC(=O)c1cnc(C2CCCO2)s1,"[-0.320327, -0.164684, 0.349009, -0.42291, -0.36469, 0.637014, -0.52913, -0.268879, -0.128061, -0.463889, 0.559711, -0.540235, -0.160333, 0.01143, -0.358872, 0.126809, 0.165565, -0.182388, -0.154733, 0.07486, -0.320627, 0.059866, 0.095944, 0.104049, 0.107429, 0.096086, 0.079948, 0.12609, 0.120444, 0.123484, 0.138769, 0.127522, 0.105396, 0.111413, 0.103166, 0.293497, 0.125183, 0.071346, 0.091028, 0.101408, 0.079882, 0.090164, 0.054865, 0.048383]"
Cc1c(C(=O)NCCc2ncon2)c(=O)[nH]c2ccccc12,"[-0.384702, 0.211384, -0.283266, 0.5444, -0.549275, -0.425848, 0.048974, -0.234977, 0.355537, -0.449236, 0.229278, -0.066716, -0.283822, 0.536137, -0.575701, -0.389288, 0.229346, -0.210855, -0.054263, -0.126946, -0.101515, -0.066362, 0.145256, 0.117077, 0.141562, 0.296817, 0.07645, 0.073277, 0.128222, 0.125158, 0.146616, 0.335196, 0.12858, 0.113063, 0.109642, 0.1108]"
CC#CCN(c1cn[nH]c1)S(=O)(=O)c1cccc(C#N)c1,"[-0.286622, -0.024063, -0.188591, 0.054096, -0.296131, 0.099714, -0.118515, -0.275393, -0.085651, -0.152797, 1.111601, -0.528505, -0.55875, -0.100128, -0.044259, -0.070096, -0.073645, 0.058784, 0.273848, -0.425128, -0.091575, 0.133485, 0.13465, 0.133663, 0.103952, 0.10196, 0.137766, 0.308191, 0.131065, 0.127692, 0.127815, 0.134778, 0.146789]"
CC(C)(CO)Cn1cnc2c(Cl)ccc(Cl)c2c1=O,"[-0.3898, 0.16354, -0.393425, 0.063614, -0.537162, -0.097652, -0.107467, 0.212073, -0.417864, 0.186432, 0.075263, -0.107313, -0.105247, -0.154974, 0.156064, -0.097401, -0.175203, 0.486272, -0.504056, 0.106471, 0.11723, 0.120269, 0.108895, 0.116367, 0.109169, 0.0698, 0.04814, 0.37066, 0.10137, 0.091178, 0.110083, 0.135892, 0.138781]"
C[C@@]12C[C@H]3CCC(=NO)[C@@H](C1)[C@@]3(N1CCOCC1)CC2=NO,"[-0.371713, 0.130808, -0.193063, -0.031406, -0.142752, -0.186207, 0.21383, -0.245411, -0.398239, -0.095409, -0.187989, 0.166075, -0.243031, -0.072866, 0.055252, -0.311946, 0.045391, -0.072711, -0.281786, 0.201016, -0.243535, -0.366803, 0.110288, 0.09783, 0.109835, 0.085806, 0.087815, 0.061107, 0.073697, 0.079521, 0.104631, 0.092798, 0.374844, 0.074954, 0.095188, 0.088126, 0.059235, 0.072208, 0.052216, 0.071287, 0.049577, 0.067035, 0.084942, 0.064876, 0.104692, 0.10258, 0.367408]"
Cc1nc(N)nc2[nH]c(=O)n(-c3ccccc3)c(=O)c12,"[-0.410858, 0.415597, -0.547786, 0.629029, -0.664894, -0.573257, 0.448054, -0.439614, 0.653884, -0.559117, -0.279354, 0.192375, -0.160914, -0.090648, -0.103906, -0.093888, -0.158563, 0.531988, -0.498169, -0.350654, 0.129321, 0.143602, 0.144831, 0.364852, 0.365376, 0.348116, 0.124766, 0.10526, 0.103851, 0.107383, 0.123338]"
S(=O)(=O)(N1C2(c3nc[nH]c3CC1)CCN(C(=O)CC)CC2)C,"[1.226323, -0.586476, -0.592935, -0.387308, 0.227916, 0.017577, -0.408139, 0.120937, -0.30865, 0.115764, -0.210968, -0.008044, -0.228004, -0.010427, -0.212367, 0.512449, -0.547807, -0.217478, -0.305289, -0.020695, -0.22678, -0.525495, 0.104805, 0.335938, 0.096555, 0.104197, 0.091744, 0.078421, 0.112945, 0.088228, 0.083794, 0.06904, 0.101999, 0.107506, 0.102797, 0.104561, 0.100377, 0.076687, 0.080125, 0.090089, 0.093945, 0.18062, 0.187146, 0.184377]"
Cc1ccc(-c2ocnc2C(=O)OCc2nonc2C)cc1,"[-0.37992, 0.176612, -0.158534, -0.107106, 0.00754, 0.176659, -0.165983, 0.220301, -0.359135, -0.064666, 0.579165, -0.507665, -0.259317, 0.038779, 0.09052, -0.234186, 0.062457, -0.254916, 0.211641, -0.382374, -0.114073, -0.158209, 0.12003, 0.1221, 0.12279, 0.112222, 0.114726, 0.129944, 0.105146, 0.108213, 0.142296, 0.143767, 0.131164, 0.113638, 0.116374]"
O=C(Nc1cccs1)OCC(Cl)(Cl)Cl,"[-0.548726, 0.724081, -0.427815, 0.169369, -0.256422, -0.106042, -0.220791, 0.053616, -0.314821, -0.040625, 0.299937, -0.109798, -0.116878, -0.109309, 0.344913, 0.141784, 0.126205, 0.152786, 0.119437, 0.1191]"
N=C(Nc1cc2c(cc1F)CCN2C1CCNCC1)c1cccs1,"[-0.709724, 0.455494, -0.418477, 0.116052, -0.285534, 0.135214, 0.04032, -0.265723, 0.173068, -0.145077, -0.169718, -0.01454, -0.209994, 0.125839, -0.212602, 0.023164, -0.443566, 0.020465, -0.201372, -0.077365, -0.142766, -0.119512, -0.191937, 0.084526, 0.300652, 0.297706, 0.132764, 0.147755, 0.093336, 0.095803, 0.067085, 0.062672, 0.045963, 0.08183, 0.085213, 0.032938, 0.063207, 0.249421, 0.033304, 0.064521, 0.087797, 0.082396, 0.13148, 0.126558, 0.151364]"
Clc1cc2nccc(NN=Cc3nccn3C)c2cc1,"[-0.12966, 0.168991, -0.228231, 0.236722, -0.418781, 0.136992, -0.270887, 0.207303, -0.213177, -0.14026, -0.040948, 0.218537, -0.442044, -0.038147, -0.122645, 0.038255, -0.215509, -0.072026, -0.096953, -0.158237, 0.142948, 0.086884, 0.118431, 0.276495, 0.115856, 0.119242, 0.136971, 0.113342, 0.111387, 0.125248, 0.104598, 0.129302]"
O=C(O)c1ccc(NS(=O)(=O)N2CCCC2)s1,"[-0.575018, 0.668368, -0.546499, -0.221916, -0.091505, -0.25775, 0.219238, -0.507645, 1.231448, -0.572233, -0.551558, -0.301729, -0.016248, -0.144401, -0.143009, -0.014601, 0.057995, 0.422992, 0.145635, 0.153536, 0.36066, 0.082581, 0.093987, 0.086718, 0.07894, 0.087456, 0.079753, 0.083176, 0.091629]"
Cc1nc(N)c2c(S(C)(=O)=O)[nH]c(C(=O)O)c2n1,"[-0.43952, 0.499187, -0.56455, 0.489261, -0.630858, -0.197664, -0.017964, 1.134965, -0.53892, -0.589028, -0.591198, -0.177058, -0.061231, 0.629401, -0.595984, -0.532506, 0.200819, -0.507866, 0.14684, 0.13764, 0.138429, 0.35251, 0.335993, 0.201336, 0.192469, 0.210047, 0.339146, 0.436304]"
Cc1c(CCO)c(=O)n(C(C)(C)C)n1S(C)(=O)=O,"[-0.401339, 0.230391, -0.163497, -0.1503, 0.125337, -0.560162, 0.458839, -0.496135, -0.193348, 0.356078, -0.416381, -0.411315, -0.417022, -0.26224, 1.215913, -0.532069, -0.577626, -0.54187, 0.13607, 0.149187, 0.14499, 0.096057, 0.101342, 0.051325, 0.035852, 0.372644, 0.11685, 0.112938, 0.12656, 0.122058, 0.114418, 0.123235, 0.103991, 0.128081, 0.127, 0.188486, 0.198536, 0.187128]"
S(C1N(C)C(=O)C(SCC)N(C)C1=O)CC,"[-0.155231, -0.017599, -0.122943, -0.209577, 0.456574, -0.528257, -0.023904, -0.155487, -0.085721, -0.32738, -0.107872, -0.214015, 0.450159, -0.528303, -0.086103, -0.325196, 0.110915, 0.126317, 0.116249, 0.102931, 0.11086, 0.101176, 0.109388, 0.107207, 0.105785, 0.11111, 0.115768, 0.104555, 0.125898, 0.10257, 0.108665, 0.110627, 0.105113, 0.10572]"
CN1CCCC(CNc2c(N)ccc(F)c2F)C1,"[-0.227827, -0.184802, -0.032294, -0.150742, -0.153975, -0.029643, -0.023901, -0.401629, 0.016772, 0.203118, -0.650438, -0.209535, -0.208842, 0.147607, -0.144048, 0.098287, -0.116391, -0.050104, 0.097017, 0.072516, 0.096267, 0.06012, 0.066577, 0.069909, 0.070283, 0.066808, 0.074692, 0.048792, 0.074027, 0.074156, 0.253244, 0.281094, 0.321547, 0.124333, 0.143253, 0.07167, 0.052082]"
c1ccc2c(c1)-c1ccccc1C21OC[C@H]([C@@H]2CCCCN2)O1,"[-0.094081, -0.106065, -0.096227, -0.065622, 0.03363, -0.134859, 0.031769, -0.13296, -0.096927, -0.104075, -0.100278, -0.067233, 0.399145, -0.32753, 0.002727, 0.129425, 0.105486, -0.186983, -0.116574, -0.15422, 0.014383, -0.463951, -0.345338, 0.102332, 0.104301, 0.10187, 0.111042, 0.109838, 0.102052, 0.103892, 0.108901, 0.085628, 0.064137, 0.059219, 0.048469, 0.072342, 0.078674, 0.071107, 0.063676, 0.066882, 0.071212, 0.06282, 0.050041, 0.237924]"
Clc1c2c(c(Cl)cc1)OCC(C1=NCCN1)O2,"[-0.099088, 0.053944, 0.10008, 0.09641, 0.053448, -0.099527, -0.1533, -0.15683, -0.210595, -0.002795, 0.091555, 0.333862, -0.479899, 0.005427, 0.005141, -0.425893, -0.2362, 0.13507, 0.132858, 0.106848, 0.091568, 0.089287, 0.076525, 0.07641, 0.06211, 0.069135, 0.28445]"
Oc1cc(Cc2ccccc2)cnc1CN1CCOCC1,"[-0.467387, 0.243953, -0.257975, 0.101503, -0.207251, 0.112054, -0.162281, -0.094942, -0.11293, -0.093464, -0.150123, -0.014638, -0.34293, 0.117107, -0.087917, -0.199182, -0.079093, 0.031794, -0.304344, 0.031283, -0.076798, 0.399413, 0.124616, 0.100447, 0.101956, 0.107698, 0.102995, 0.10368, 0.101897, 0.108616, 0.089319, 0.08237, 0.057474, 0.08099, 0.070874, 0.07273, 0.047912, 0.048077, 0.067518, 0.073511, 0.071467]"
s1c2c(nc1N(c1ncccn1)CC#C)cccc2,"[-0.058169, -0.072372, 0.194978, -0.448381, 0.280265, -0.152932, 0.442636, -0.419456, 0.166278, -0.233586, 0.148422, -0.282737, 0.023797, 0.004847, -0.350983, -0.170483, -0.103874, -0.115654, -0.123424, 0.104968, 0.139798, 0.105988, 0.123448, 0.118865, 0.250069, 0.11841, 0.100313, 0.101854, 0.107114]"
O=C(CCCc1ccccc1)Nc1nonc1C(=O)N1CCOCC1,"[-0.520781, 0.612414, -0.276863, -0.09774, -0.173444, 0.110529, -0.160874, -0.094598, -0.119105, -0.092544, -0.161624, -0.427351, 0.304225, -0.293514, 0.075822, -0.156078, -0.031666, 0.458217, -0.534178, -0.121844, -0.071785, 0.043178, -0.301333, 0.044479, -0.067622, 0.123412, 0.121773, 0.077125, 0.077499, 0.084836, 0.086052, 0.106891, 0.099576, 0.102243, 0.099007, 0.106508, 0.326728, 0.081942, 0.090611, 0.085308, 0.055848, 0.076386, 0.058335, 0.086201, 0.107799]"
Clc1c(-c2oc3nccc(C)c3c(=NNC(=N)N)c2)cccc1,"[-0.114969, 0.126466, -0.043516, 0.255536, -0.210915, 0.375043, -0.4222, 0.118847, -0.235527, 0.205037, -0.379142, -0.163593, 0.203289, -0.226233, -0.291238, 0.63619, -0.840037, -0.724497, -0.325937, -0.094801, -0.104806, -0.063441, -0.159834, 0.089901, 0.123307, 0.120516, 0.125733, 0.120885, 0.264675, 0.325899, 0.349024, 0.335358, 0.14568, 0.122919, 0.11376, 0.113771, 0.128851]"
COc1cccc(F)c1C1NCCc2cccc(O)c21,"[-0.121058, -0.246823, 0.242879, -0.240164, -0.049188, -0.255644, 0.268777, -0.144161, -0.1676, 0.138093, -0.427827, 0.015861, -0.199728, 0.098347, -0.204834, -0.072487, -0.275033, 0.288644, -0.488123, -0.137356, 0.100247, 0.081964, 0.072033, 0.130271, 0.109576, 0.135749, 0.071091, 0.247959, 0.063119, 0.065382, 0.085628, 0.09172, 0.10248, 0.10143, 0.122172, 0.396603]"
COc1c(OC)c(OC)c2c(c1OC)C1C=C(C)C2CC1,"[-0.134616, -0.167806, 0.051286, 0.034353, -0.206287, -0.135802, 0.08576, -0.220781, -0.134456, -0.052237, -0.038871, 0.0894, -0.192317, -0.128473, -0.024091, -0.448864, 0.106646, -0.312066, -0.036113, -0.310489, -0.315006, 0.094641, 0.101388, 0.094664, 0.093122, 0.096543, 0.103606, 0.091841, 0.103225, 0.090434, 0.094248, 0.088968, 0.091171, 0.093418, 0.248441, 0.134618, 0.123779, 0.134137, 0.092673, 0.129873, 0.136236, 0.13016, 0.123643]"
N[C@@H]1C[C@@H]2CC[C@H](C1)N2c1cc(Cl)ccc1F,"[-0.7248, 0.225791, -0.228879, 0.131237, -0.178427, -0.185831, 0.140762, -0.225501, -0.220869, 0.099956, -0.253465, 0.155684, -0.148623, -0.180686, -0.195082, 0.188443, -0.146717, 0.283068, 0.281238, 0.007639, 0.08042, 0.08476, 0.056836, 0.083862, 0.077338, 0.07711, 0.084734, 0.057959, 0.085133, 0.080434, 0.13149, 0.133621, 0.141364]"
COSc1ccc(-c2cn3c(n2)SCC3)c(OC)c1,"[-0.129044, -0.215073, 0.027599, 0.052997, -0.168612, -0.091077, -0.063969, 0.138593, -0.175766, -0.018328, 0.218936, -0.474351, -0.075678, -0.143474, 0.004297, 0.233926, -0.194561, -0.128721, -0.284366, 0.090537, 0.107628, 0.087302, 0.117503, 0.113302, 0.138507, 0.112859, 0.114486, 0.087057, 0.090169, 0.096427, 0.100401, 0.108503, 0.121993]"
O=C(O)C1CC(CCP(=O)(O)O)C2CCCCC2N1,"[-0.58743, 0.646515, -0.538749, 0.01422, -0.203334, 0.009457, -0.104163, -0.452854, 1.392998, -0.832428, -0.707436, -0.706413, -0.054832, -0.151473, -0.123838, -0.117769, -0.17625, 0.143164, -0.468099, 0.394055, 0.073995, 0.097932, 0.09166, 0.060797, 0.082634, 0.081458, 0.158309, 0.13647, 0.459655, 0.454502, 0.064781, 0.072287, 0.074982, 0.06669, 0.068019, 0.068868, 0.066627, 0.073124, 0.07338, 0.033613, 0.264876]"
CC(C1CC1)n1cc(C(=O)O)c(-c2ccsc2)n1,"[-0.38778, 0.132244, -0.067377, -0.229546, -0.23136, 0.148531, -0.047774, -0.239443, 0.667493, -0.562223, -0.557405, 0.168268, 0.033437, -0.145157, -0.195564, 0.098788, -0.206561, -0.360724, 0.129066, 0.125605, 0.1172, 0.078053, 0.089848, 0.112967, 0.113828, 0.110175, 0.114258, 0.135189, 0.417554, 0.126307, 0.151997, 0.160105]"
Cn1ccnc1C1C(C(=O)O)CCC(=O)N1CCNc1ncccn1,"[-0.229765, 0.033638, -0.135586, -0.03843, -0.388888, 0.18585, 0.044726, -0.157827, 0.667975, -0.564967, -0.526803, -0.123247, -0.254895, 0.533278, -0.565928, -0.19609, -0.052755, 0.004665, -0.405756, 0.529975, -0.462339, 0.15445, -0.265623, 0.165809, -0.467657, 0.119625, 0.114378, 0.132316, 0.127087, 0.108862, 0.069237, 0.122469, 0.423009, 0.082798, 0.08859, 0.115769, 0.124482, 0.088641, 0.096327, 0.057492, 0.071607, 0.281072, 0.085629, 0.121979, 0.084817]"
NCC1CCC(C(=O)Nc2nc3ccccc3[nH]2)CC1,"[-0.696408, 0.04242, 0.00928, -0.153956, -0.139487, -0.105873, 0.570033, -0.535024, -0.455398, 0.505429, -0.551197, 0.158042, -0.169633, -0.120804, -0.115966, -0.194901, 0.143865, -0.392019, -0.148466, -0.159874, 0.285276, 0.2835, 0.024505, 0.057164, 0.058252, 0.071238, 0.070676, 0.082079, 0.082338, 0.078024, 0.336569, 0.124041, 0.104512, 0.104224, 0.123271, 0.30694, 0.093074, 0.072924, 0.072567, 0.078763]"
S1C2=NC(NC(=O)c3c(F)cccc3)(C(F)(F)F)C(=O)N2CC1,"[0.009136, 0.305306, -0.496997, 0.11563, -0.450651, 0.558579, -0.500155, -0.170131, 0.279672, -0.150081, -0.228282, -0.054832, -0.11541, -0.077067, 0.717599, -0.232403, -0.216402, -0.237077, 0.454029, -0.442093, -0.195561, 0.026077, -0.151022, 0.324129, 0.144978, 0.113779, 0.110633, 0.124269, 0.094169, 0.096713, 0.121937, 0.121528]"
COC(=O)C(C)(C)Oc1ccc2c(c1)OC(CO)CC2,"[-0.126475, -0.244815, 0.534805, -0.505284, 0.276235, -0.425706, -0.423185, -0.292304, 0.302714, -0.273919, -0.109988, -0.051288, 0.235964, -0.346218, -0.282154, 0.16905, 0.055679, -0.558168, -0.20552, -0.140031, 0.109906, 0.105097, 0.1051, 0.137664, 0.128758, 0.133906, 0.129722, 0.130363, 0.137486, 0.114191, 0.109289, 0.152416, 0.04965, 0.073501, 0.059023, 0.37931, 0.09456, 0.096266, 0.085936, 0.078468]"
S=c1n(-c2sc(C)cn2)c(=O)c2c([nH]1)cccc2,"[-0.500712, 0.400002, -0.217244, 0.258694, 0.013454, 0.080139, -0.358143, -0.048613, -0.352106, 0.524653, -0.488706, -0.146839, 0.244827, -0.335888, -0.201696, -0.037515, -0.119512, -0.057202, 0.136771, 0.130274, 0.130587, 0.128424, 0.330449, 0.135862, 0.112504, 0.117328, 0.120209]"
CC(=O)OC1COC(C#N)C(OC(C)=O)C1CC(=O)O,"[-0.496886, 0.689564, -0.549681, -0.316759, 0.136778, -0.0167, -0.258402, 0.095391, 0.258861, -0.40868, 0.112126, -0.309944, 0.689592, -0.498236, -0.537089, -0.072149, -0.32883, 0.69747, -0.522118, -0.552136, 0.160966, 0.164454, 0.154448, 0.068717, 0.101336, 0.07463, 0.121101, 0.075848, 0.162509, 0.157437, 0.166853, 0.095699, 0.130096, 0.137286, 0.416448]"
Fc1ccc(-c2cn3nc(N4CCC4)sc3n2)cc1,"[-0.171657, 0.293604, -0.233314, -0.10764, 0.025683, 0.121277, -0.196979, 0.15194, -0.34676, 0.233038, -0.155504, -0.019954, -0.170459, -0.011447, -0.009989, 0.182751, -0.448127, -0.087823, -0.233323, 0.140032, 0.11426, 0.150625, 0.080455, 0.081588, 0.095936, 0.10062, 0.083803, 0.085574, 0.110695, 0.141093]"
Cc1ccc2c(c1)-c1oc(=O)c(C(N)=O)cc1C(C)O2,"[-0.374071, 0.133423, -0.106504, -0.216262, 0.25544, -0.128841, -0.153783, 0.268217, -0.218978, 0.567876, -0.519902, -0.260204, 0.615553, -0.702382, -0.602712, 0.005588, -0.139867, 0.249487, -0.414797, -0.26372, 0.120399, 0.118446, 0.119117, 0.115696, 0.137559, 0.120466, 0.336773, 0.357679, 0.130999, 0.063999, 0.131043, 0.124769, 0.129493]"
C=CCn1c(O)c(CN2CO[C@@H](C)C2)c(C)c(C#N)c1=O,"[-0.318053, -0.064583, -0.03731, -0.179707, 0.39908, -0.454796, -0.206262, -0.036131, -0.211215, 0.14285, -0.347288, 0.237526, -0.409541, -0.107923, 0.2104, -0.37574, -0.229911, 0.311075, -0.478113, 0.481723, -0.53694, 0.145606, 0.144052, 0.115467, 0.127169, 0.10004, 0.383277, 0.071634, 0.078325, 0.061068, 0.039069, 0.031806, 0.115848, 0.1157, 0.116169, 0.091592, 0.073902, 0.131695, 0.140467, 0.127976]"
S1c2c(cccc2)C2C(N3CCC3)=C(C(=O)OC)C12C(=O)OC,"[-0.090483, 0.029101, 0.038525, -0.131048, -0.118281, -0.09075, -0.140546, -0.097212, 0.188271, -0.07094, -0.0232, -0.182516, -0.025008, -0.314232, 0.58661, -0.541444, -0.266785, -0.125485, -0.010512, 0.573736, -0.505881, -0.251867, -0.123006, 0.107013, 0.103872, 0.108959, 0.119225, 0.114477, 0.078749, 0.079832, 0.095063, 0.099081, 0.082068, 0.08976, 0.097685, 0.096893, 0.101576, 0.105658, 0.109117, 0.103928]"
ClC1(Cl)[C@](C(=O)NN=Cc2c(C)n(C)nc2)(C)C1,"[-0.123445, 0.224177, -0.129385, 0.00856, 0.503932, -0.513079, -0.285954, -0.151701, 0.041584, -0.131284, 0.131947, -0.382376, 0.162142, -0.243355, -0.336507, -0.03474, -0.356899, -0.339613, 0.282633, 0.0833, 0.132207, 0.135731, 0.132761, 0.116837, 0.137017, 0.116884, 0.126788, 0.126918, 0.122298, 0.130818, 0.152035, 0.159768]"
CCOc1ccc2nc(NC3=NCN(CC)CN3)nc(C)c2c1,"[-0.366037, 0.113729, -0.248694, 0.245146, -0.194445, -0.148036, 0.224749, -0.492508, 0.53593, -0.461394, 0.532481, -0.565819, 0.141163, -0.277855, 0.030614, -0.351661, 0.127681, -0.465529, -0.494515, 0.357358, -0.412874, -0.083975, -0.231746, 0.116936, 0.116269, 0.114507, 0.057656, 0.058471, 0.121581, 0.126903, 0.321219, 0.038489, 0.067293, 0.0362, 0.062311, 0.104492, 0.108314, 0.107671, 0.076166, 0.036356, 0.274648, 0.138468, 0.139167, 0.136151, 0.12697]"
COCC(O)(c1ccc(C)cc1)c1ccc(C)cc1,"[-0.131727, -0.238223, -0.041989, 0.24934, -0.558888, 0.016254, -0.121914, -0.165871, 0.152124, -0.378042, -0.162265, -0.132045, 0.004248, -0.122206, -0.165138, 0.1543, -0.375436, -0.168951, -0.125845, 0.100342, 0.082019, 0.082652, 0.072766, 0.060452, 0.375059, 0.111018, 0.10768, 0.117382, 0.115828, 0.116936, 0.104034, 0.098202, 0.10542, 0.107399, 0.115987, 0.114668, 0.116497, 0.103031, 0.104901]"
O=C(OCC1=CC[N+](O)(C)C1COC(=O)NC)NC,"[-0.59353, 0.692655, -0.339758, 0.057882, 0.021407, -0.166962, -0.07679, 0.34171, -0.424635, -0.320595, 0.016298, 0.02826, -0.339447, 0.696168, -0.601397, -0.397908, -0.156493, -0.412447, -0.150816, 0.106501, 0.082816, 0.156174, 0.12873, 0.13471, 0.405035, 0.16674, 0.166236, 0.156231, 0.127696, 0.104685, 0.101932, 0.317469, 0.10487, 0.118118, 0.098762, 0.331397, 0.098915, 0.117465, 0.101914]"
CN(c1cn(C2CCC(CO)O2)c(=O)[nH]c1=O)C1CCCCC1,"[-0.226868, -0.19476, -0.065352, 0.000544, -0.196095, 0.301889, -0.206214, -0.188288, 0.170526, 0.047174, -0.544058, -0.345133, 0.640719, -0.559807, -0.476699, 0.518374, -0.532026, 0.125348, -0.187693, -0.115485, -0.124244, -0.115868, -0.184499, 0.099733, 0.097175, 0.090747, 0.126755, 0.062023, 0.096829, 0.106659, 0.095572, 0.080005, 0.041467, 0.07582, 0.045512, 0.367776, 0.345044, 0.042508, 0.083959, 0.076898, 0.061487, 0.063779, 0.062653, 0.062276, 0.06402, 0.065993, 0.075629, 0.068194]"
O=c1n([C@@H]2O[C@H](CO)[C@@H](O)C2)cc(CNC(=O)C)c(=O)[nH]1,"[-0.561707, 0.64943, -0.216021, 0.311465, -0.350846, 0.115368, 0.052614, -0.546232, 0.210208, -0.574977, -0.281866, 0.053977, -0.178247, 0.021451, -0.449022, 0.632833, -0.607797, -0.474848, 0.545941, -0.541669, -0.478152, 0.058406, 0.04913, 0.068451, 0.05618, 0.352696, 0.049587, 0.38003, 0.122115, 0.121712, 0.122385, 0.082722, 0.095235, 0.309387, 0.154101, 0.154907, 0.141446, 0.349608]"
Cc1nc(C)c(C(=O)NCC2CC23CCc2ccccc23)o1,"[-0.445978, 0.482072, -0.504184, 0.237774, -0.382384, -0.048816, 0.498547, -0.557962, -0.402765, 0.028234, -0.088835, -0.302464, 0.098433, -0.162183, -0.156813, 0.066718, -0.158362, -0.113764, -0.108447, -0.149298, 0.007289, -0.216095, 0.155223, 0.157179, 0.155038, 0.134094, 0.134765, 0.134994, 0.290282, 0.066765, 0.086887, 0.090849, 0.121677, 0.115825, 0.078049, 0.079168, 0.084109, 0.085022, 0.108618, 0.098674, 0.099577, 0.102491]"
NOC(=O)c1cn(C2OC(CO)C(O)C(O)C2O)nn1,"[-0.482245, -0.167847, 0.540906, -0.506441, -0.033271, -0.073036, 0.076602, 0.207347, -0.305643, 0.09443, 0.065015, -0.523108, 0.117807, -0.573599, 0.133577, -0.558669, 0.11359, -0.530321, -0.078348, -0.212935, 0.28141, 0.293387, 0.161897, 0.068397, 0.058539, 0.075977, 0.067908, 0.394805, 0.053132, 0.359565, 0.051644, 0.3773, 0.064823, 0.387405]"
Cn1cc(CC2(O)C(=O)OC3C(O)COC23O)c2ccccc12,"[-0.219106, 0.010247, -0.132283, -0.037248, -0.216682, 0.130299, -0.517363, 0.527983, -0.457224, -0.28066, 0.024254, 0.182191, -0.560454, -0.008442, -0.333209, 0.355709, -0.592795, -0.039224, -0.108952, -0.131274, -0.10679, -0.196293, 0.104648, 0.125684, 0.108556, 0.111048, 0.131754, 0.106863, 0.113397, 0.360942, 0.096403, 0.066469, 0.383366, 0.072112, 0.094165, 0.411011, 0.10666, 0.100851, 0.101228, 0.11216]"
O=C(O)c1ccc(-n2c(Cc3ccc(O)cc3)n[nH]c2=O)cc1,"[-0.520652, 0.654131, -0.541421, -0.075365, -0.092296, -0.142931, 0.202883, -0.240478, 0.288374, -0.242703, 0.06776, -0.111371, -0.224157, 0.313157, -0.499109, -0.24167, -0.111674, -0.333649, -0.278227, 0.596198, -0.587702, -0.151538, -0.090496, 0.385218, 0.119669, 0.130344, 0.117256, 0.130798, 0.107097, 0.134266, 0.403777, 0.12911, 0.114028, 0.335497, 0.132055, 0.123819]"
NC(=O)C(Sc1ccccc1)Sc1ccccc1,"[-0.675724, 0.618655, -0.571519, -0.144118, -0.139875, 0.070322, -0.126561, -0.078854, -0.089815, -0.083903, -0.122321, -0.126001, 0.068955, -0.12018, -0.080778, -0.093732, -0.083786, -0.13157, 0.358576, 0.348311, 0.126341, 0.115263, 0.106426, 0.103256, 0.10509, 0.108996, 0.109504, 0.105352, 0.102731, 0.106254, 0.114706]"
Cc1c2c(nn1C)C(c1ccccc1)=NCC(=O)N2,"[-0.370175, 0.062235, 0.03696, -0.002034, -0.340218, 0.182789, -0.245317, 0.206007, 0.033022, -0.120353, -0.098954, -0.096373, -0.09646, -0.122021, -0.357524, -0.116125, 0.567573, -0.565973, -0.3886, 0.137818, 0.132175, 0.127845, 0.121749, 0.141262, 0.120307, 0.104629, 0.105562, 0.103851, 0.106229, 0.108965, 0.101634, 0.106768, 0.312748]"
Cc1ccc(C)n1Nc1ccc(N2CCOCC2)nn1,"[-0.382422, 0.133869, -0.281498, -0.289931, 0.146609, -0.378678, 0.035533, -0.323019, 0.266813, -0.137554, -0.163975, 0.274479, -0.171244, -0.069603, 0.036585, -0.294973, 0.03931, -0.071531, -0.242614, -0.253722, 0.117479, 0.137874, 0.11832, 0.132398, 0.131714, 0.121351, 0.11474, 0.126839, 0.272078, 0.13321, 0.130387, 0.08999, 0.072896, 0.054124, 0.079849, 0.081354, 0.054155, 0.087377, 0.07143]"
O=C(OCc1ccccc1)N(C1CCCNC1)C(F)(F)F,"[-0.56839, 0.700298, -0.293306, 0.033267, 0.067773, -0.133084, -0.093749, -0.106731, -0.091905, -0.152227, -0.439001, 0.144246, -0.184462, -0.13593, 0.014307, -0.42491, -0.037552, 0.906283, -0.265634, -0.253066, -0.241979, 0.084439, 0.088948, 0.103761, 0.105244, 0.105853, 0.105788, 0.11127, 0.068658, 0.092404, 0.08339, 0.076882, 0.07429, 0.026927, 0.065897, 0.246764, 0.064611, 0.050626]"
CN1CCC=C(c2nc(CCNC(=O)c3cccs3)cs2)C1,"[-0.226615, -0.180238, -0.030432, -0.151529, -0.094809, -0.021675, 0.164528, -0.406415, 0.235428, -0.213183, 0.034539, -0.409038, 0.55067, -0.577764, -0.111381, -0.130857, -0.110598, -0.1875, 0.111634, -0.284246, 0.034603, -0.064773, 0.099665, 0.07859, 0.101132, 0.064988, 0.069962, 0.086207, 0.093591, 0.100868, 0.091205, 0.104744, 0.080395, 0.062022, 0.307285, 0.134513, 0.12657, 0.155385, 0.154619, 0.074682, 0.08323]"
CCC1CNc2cc(C(=O)C3CCCN3)ccc2O1,"[-0.322698, -0.138431, 0.172648, -0.053883, -0.39542, 0.120428, -0.221244, -0.024257, 0.420196, -0.484204, 0.055203, -0.165454, -0.14252, 0.012599, -0.440648, -0.12402, -0.201407, 0.163727, -0.261986, 0.10402, 0.096297, 0.10456, 0.083192, 0.079468, 0.045256, 0.089719, 0.069168, 0.278459, 0.121892, 0.067141, 0.074208, 0.083114, 0.073369, 0.068776, 0.043715, 0.066178, 0.255582, 0.097682, 0.129577]"
O=c1[nH]c(Cc2ccc(F)cc2)nc2c1CNCC2,"[-0.579652, 0.535654, -0.40886, 0.438915, -0.27753, 0.091673, -0.10795, -0.223986, 0.298404, -0.167944, -0.223992, -0.130289, -0.502445, 0.271261, -0.192067, 0.019587, -0.43055, 0.019827, -0.215674, 0.324966, 0.121388, 0.12743, 0.114216, 0.143114, 0.141389, 0.114209, 0.076597, 0.052597, 0.248859, 0.03866, 0.069908, 0.105944, 0.106344]"
O=C1N(C)[C@H]2[C@](C)(C=C1)[C@@H]1[C@H]([C@H]3[C@@](C)([C@@H](C(=O)N)CC3)CC1)CC2,"[-0.582857, 0.511843, -0.152404, -0.215203, 0.076254, 0.103533, -0.379018, -0.064036, -0.26561, -0.04886, -0.032165, -0.047123, 0.153006, -0.385062, -0.168173, 0.623037, -0.580926, -0.715979, -0.143164, -0.157576, -0.182152, -0.152907, -0.14902, -0.174385, 0.099193, 0.118282, 0.098007, 0.035801, 0.109229, 0.113936, 0.118922, 0.102859, 0.137054, 0.053965, 0.059082, 0.0537, 0.105454, 0.111587, 0.120602, 0.094533, 0.346026, 0.333748, 0.070363, 0.073673, 0.073002, 0.076631, 0.080512, 0.071633, 0.07675, 0.074965, 0.073538, 0.078305, 0.086235, 0.081359]"
CC(=O)O[C@]1(c2ccccc2)CCN(C)[C@H]2CCCC[C@H]12,"[-0.497932, 0.684024, -0.544587, -0.333393, 0.26072, 0.023273, -0.136542, -0.095579, -0.109699, -0.092028, -0.125496, -0.246461, -0.022829, -0.202098, -0.226818, 0.104025, -0.177692, -0.117912, -0.119289, -0.152569, -0.087191, 0.150388, 0.156788, 0.159739, 0.103788, 0.102991, 0.099631, 0.101835, 0.097876, 0.092621, 0.104145, 0.078471, 0.039889, 0.0919, 0.100928, 0.071793, 0.03459, 0.076157, 0.070945, 0.066346, 0.067832, 0.066436, 0.067412, 0.068973, 0.076628, 0.067975]"
O=C(OCc1ccccc1)N1[C@@H]2C(C)(C)C(=O)N(C(=O)C)[C@H]2CC1,"[-0.571923, 0.664678, -0.308089, 0.038751, 0.068082, -0.152841, -0.093205, -0.105925, -0.097051, -0.137455, -0.260699, 0.034541, 0.080653, -0.381364, -0.367996, 0.498656, -0.463068, -0.283728, 0.617055, -0.525959, -0.4812, 0.076477, -0.208226, -0.001306, 0.080551, 0.079325, 0.109271, 0.102641, 0.104336, 0.105146, 0.108093, 0.069397, 0.126132, 0.115931, 0.113455, 0.109138, 0.125594, 0.126011, 0.149107, 0.155365, 0.155043, 0.063597, 0.09945, 0.102711, 0.083966, 0.076883]"
Cn1ccsc1=NC(=O)c1nc2ncc(Br)cn2n1,"[-0.221013, 0.037662, -0.033244, -0.23511, 0.060541, 0.286238, -0.524373, 0.541125, -0.503418, 0.223473, -0.490844, 0.407313, -0.344676, 0.102663, -0.001591, -0.071477, 0.008147, 0.129156, -0.343469, 0.12245, 0.126436, 0.132756, 0.137832, 0.176652, 0.11708, 0.159694]"
O=C(OCC)/C(C#N)=C1\N=CN(c2ccccc2)C=C1,"[-0.525484, 0.62027, -0.291876, 0.122453, -0.36575, -0.272523, 0.298941, -0.482991, 0.272121, -0.38103, 0.21401, -0.038605, 0.144146, -0.179381, -0.069992, -0.102988, -0.068934, -0.172338, 0.046718, -0.232053, 0.063757, 0.068354, 0.115198, 0.116993, 0.1166, 0.10813, 0.130094, 0.115065, 0.113272, 0.113797, 0.12559, 0.129258, 0.149175]"
[O-][N+](=O)c1c(NN=C2C(=O)N(C)c3c(cccc3)C2=O)cccc1,"[-0.380062, 0.585453, -0.383505, -0.033465, 0.180489, -0.130738, -0.054959, -0.087381, 0.450655, -0.530027, -0.107218, -0.217996, 0.175182, -0.134999, -0.061737, -0.132599, -0.043295, -0.202359, 0.381557, -0.454968, -0.161544, -0.035478, -0.097811, -0.101825, 0.26725, 0.111672, 0.112242, 0.132915, 0.112676, 0.113262, 0.112247, 0.116935, 0.1255, 0.122286, 0.121816, 0.129827]"
O=C(N/C=C/c1ccc(O)cc1)/C(OC)=C/c1ccc(O)cc1,"[-0.550384, 0.463603, -0.357925, 0.061955, -0.240418, 0.077032, -0.11855, -0.258003, 0.321854, -0.515441, -0.220103, -0.118399, 0.076252, -0.225037, -0.126046, -0.195797, 0.073944, -0.10372, -0.258159, 0.334115, -0.509847, -0.224634, -0.097812, 0.298002, 0.10505, 0.119971, 0.109576, 0.125612, 0.406315, 0.130584, 0.105779, 0.091035, 0.107456, 0.08772, 0.130444, 0.113136, 0.128287, 0.410055, 0.132375, 0.110122]"
CCc1nn(CC(=O)c2ccc(C)cc2)c(=N)s1,"[-0.319924, -0.126357, 0.190537, -0.302684, -0.003304, -0.16414, 0.429537, -0.446145, -0.053082, -0.078648, -0.165301, 0.183371, -0.384582, -0.161312, -0.09567, 0.356089, -0.691304, -0.099117, 0.111155, 0.110305, 0.104203, 0.099418, 0.106323, 0.125439, 0.118514, 0.110658, 0.114074, 0.121708, 0.125015, 0.125787, 0.115224, 0.106423, 0.33779]"
C[C@]1(C(=O)O)N=C2c3ccccc3C=CN2[C@](C)(O)[C@@H]1O,"[-0.391666, 0.127989, 0.631596, -0.522098, -0.554117, -0.506404, 0.331024, -0.041558, -0.096289, -0.110109, -0.080866, -0.152199, 0.101058, -0.265581, 0.046042, -0.176482, 0.436772, -0.458799, -0.578329, 0.078741, -0.546983, 0.131333, 0.114448, 0.132505, 0.437795, 0.107779, 0.108799, 0.102639, 0.112474, 0.127308, 0.10831, 0.133053, 0.135791, 0.142772, 0.389888, 0.066838, 0.376529]"
Cc1cccc(C2CN(CCN)C(=O)N2C(C)C)c1,"[-0.37776, 0.167154, -0.172264, -0.090342, -0.161705, 0.052151, 0.082374, -0.06929, -0.238405, -0.05473, 0.046382, -0.697654, 0.560891, -0.598635, -0.289858, 0.2402, -0.396137, -0.385664, -0.190982, 0.119002, 0.117483, 0.121433, 0.107267, 0.103559, 0.104418, 0.061041, 0.08295, 0.077089, 0.07819, 0.078018, 0.068791, 0.068904, 0.286964, 0.266269, 0.048724, 0.106263, 0.115549, 0.114405, 0.112662, 0.121346, 0.106347, 0.107599]"
COc1cncc(N)c1I,"[-0.122609, -0.197724, 0.213806, -0.108488, -0.287777, -0.063493, 0.263273, -0.641252, -0.173702, -0.044756, 0.099755, 0.111334, 0.100399, 0.09748, 0.099366, 0.338246, 0.316142]"
CC(NC(=O)c1ccccc1)NC(=O)c1ccccc1,"[-0.418297, 0.357879, -0.471429, 0.544333, -0.55504, -0.040031, -0.118992, -0.091364, -0.096576, -0.093579, -0.12295, -0.469071, 0.545494, -0.556878, -0.03948, -0.118928, -0.085842, -0.10195, -0.088054, -0.123016, 0.129835, 0.130115, 0.121001, 0.078505, 0.29729, 0.116659, 0.108993, 0.104259, 0.107584, 0.110808, 0.295623, 0.116702, 0.105249, 0.106589, 0.106455, 0.108106]"
CC(=O)OC1(C(F)(F)F)Oc2ccc(Cl)cc2NC1=O,"[-0.494552, 0.702922, -0.492034, -0.34569, 0.16563, 0.693146, -0.216167, -0.22, -0.227543, -0.249609, 0.16372, -0.151662, -0.162143, 0.155644, -0.131376, -0.244193, 0.150652, -0.361451, 0.482603, -0.486945, 0.174577, 0.168103, 0.160207, 0.146205, 0.132563, 0.149089, 0.338303]"
CCS(=O)(=O)N=c1ccccn1S(C)(=O)=O,"[-0.303635, -0.257338, 1.22398, -0.621128, -0.596829, -0.664028, 0.433515, -0.237997, 0.014018, -0.194135, 0.068076, -0.213116, 1.250849, -0.526332, -0.542348, -0.590291, 0.121572, 0.116222, 0.115164, 0.133273, 0.129115, 0.145683, 0.11972, 0.136113, 0.129885, 0.198116, 0.20152, 0.210355]"
S=C(NN=Cc1ncccc1)N[C@H]1[C@@H]2C=C[C@H](C1)C2,"[-0.484089, 0.390807, -0.276073, -0.127198, -0.032177, 0.21714, -0.385743, 0.096501, -0.157046, -0.036913, -0.163076, -0.373377, 0.166798, -0.027266, -0.159122, -0.148286, 0.035146, -0.223849, -0.191688, 0.284373, 0.096861, 0.086461, 0.118154, 0.114766, 0.118179, 0.303545, 0.040528, 0.076137, 0.115688, 0.110383, 0.067032, 0.084451, 0.092645, 0.082321, 0.087986]"
O=C(c1ccc(C2CCCNC2)cc1)N1CCC(F)(F)CC1,"[-0.556385, 0.469633, -0.042125, -0.108074, -0.151121, 0.081341, -0.033409, -0.149638, -0.154362, 0.019722, -0.43717, -0.015987, -0.14213, -0.114954, -0.183377, 0.006395, -0.316414, 0.577699, -0.257711, -0.2602, -0.318963, -0.006429, 0.113825, 0.10901, 0.05864, 0.067425, 0.077069, 0.067992, 0.068241, 0.058135, 0.057595, 0.237113, 0.064241, 0.058867, 0.108579, 0.113227, 0.085901, 0.07245, 0.124896, 0.136159, 0.127347, 0.134935, 0.066553, 0.085461]"
S1SC(Cn2[nH]c(=O)ccc2=O)=CC=C1CO,"[-0.049287, -0.052799, 0.02073, -0.092949, -0.03234, -0.327815, 0.532142, -0.551957, -0.153854, -0.152189, 0.474293, -0.524538, -0.136858, -0.155495, 0.012563, 0.085151, -0.526416, 0.125353, 0.108776, 0.299252, 0.15887, 0.158124, 0.125897, 0.121024, 0.092032, 0.068285, 0.374006]"
O=C(OCC12C3(C)C4(OC4)C(OC1C=C(C)C(O)C2)C(O)C3O)C,"[-0.554679, 0.683371, -0.276821, 0.00993, 0.022161, 0.012344, -0.367994, 0.137945, -0.284683, -0.101681, 0.060162, -0.318012, 0.163208, -0.236425, 0.080157, -0.373517, 0.20965, -0.557367, -0.236336, 0.12062, -0.555542, 0.148621, -0.512745, -0.500776, 0.066042, 0.069642, 0.103871, 0.118471, 0.112433, 0.115826, 0.115089, 0.071761, 0.03558, 0.115117, 0.11767, 0.117472, 0.12542, 0.037198, 0.369508, 0.099415, 0.091448, 0.050224, 0.385617, 0.060979, 0.373045, 0.161092, 0.154226, 0.161262]"
Nn1c(-c2ccc(O)cc2)nnc1-c1ccc(O)cc1,"[-0.512174, 0.069738, 0.198231, -0.018042, -0.092171, -0.22363, 0.331689, -0.510858, -0.256231, -0.075854, -0.316417, -0.311988, 0.175507, -0.023475, -0.072735, -0.256523, 0.33883, -0.507519, -0.22172, -0.105706, 0.298581, 0.289819, 0.099773, 0.135127, 0.411288, 0.132037, 0.111081, 0.11549, 0.134309, 0.411944, 0.138697, 0.112902]"
O=c1n(C)c(OCCC)nc(C[C@@]23O[C@@H]2CCCC3)c1,"[-0.564561, 0.529052, -0.154251, -0.208591, 0.514777, -0.261681, 0.076182, -0.112169, -0.32183, -0.55552, 0.344086, -0.277041, 0.245811, -0.36199, 0.073804, -0.165201, -0.114905, -0.110033, -0.205551, -0.411897, 0.115783, 0.115323, 0.128715, 0.069823, 0.069833, 0.079984, 0.07989, 0.104048, 0.101174, 0.100968, 0.116448, 0.11813, 0.075362, 0.088632, 0.080124, 0.065054, 0.061647, 0.063076, 0.06736, 0.094269, 0.089717, 0.156151]"
O=c1[nH]c(O)c(C2NCCC3=c4ccccc4=NC23)c(=O)[nH]1,"[-0.607451, 0.707076, -0.481732, 0.501253, -0.482181, -0.397442, 0.167478, -0.401839, 0.016912, -0.192616, 0.05191, -0.058095, -0.114728, -0.113188, -0.059726, -0.170913, 0.234568, -0.462968, 0.026067, 0.56218, -0.53658, -0.499881, 0.364063, 0.331004, 0.071736, 0.279414, 0.082664, 0.068962, 0.108403, 0.096216, 0.105329, 0.107627, 0.105695, 0.120409, 0.126076, 0.344298]"
CC1(C)[C@]2(c3nnc(C4(N)CC4)o3)CC[C@@]1(C)C(=O)O2,"[-0.372995, 0.131776, -0.390317, 0.155458, 0.303745, -0.266656, -0.308283, 0.297844, 0.227787, -0.695177, -0.258176, -0.25961, -0.20137, -0.219102, -0.170148, 0.008314, -0.353738, 0.563542, -0.494924, -0.330274, 0.122311, 0.114519, 0.120513, 0.12119, 0.120062, 0.123013, 0.307125, 0.298438, 0.127685, 0.132967, 0.13382, 0.126376, 0.114013, 0.107533, 0.102075, 0.101018, 0.117928, 0.119244, 0.122477]"
NC(CCO)(C(=O)OCc1ccccc1)c1ccccc1,"[-0.714266, 0.150907, -0.233269, 0.129579, -0.565606, 0.549817, -0.490531, -0.267316, 0.024666, 0.056125, -0.136146, -0.086513, -0.097326, -0.090136, -0.139844, 0.023892, -0.137839, -0.084404, -0.104598, -0.09648, -0.131763, 0.285565, 0.29987, 0.097357, 0.090129, 0.046239, 0.056099, 0.371353, 0.088094, 0.082002, 0.112913, 0.104665, 0.102104, 0.101622, 0.106556, 0.091992, 0.096655, 0.100875, 0.103832, 0.103129]"
CCC(C(=O)O)n1c(SC)nc2sc(C)c(C)c2c1=O,"[-0.321672, -0.114533, -0.017215, 0.614799, -0.543373, -0.523405, -0.187643, 0.302723, -0.027269, -0.334223, -0.424698, 0.180624, 0.00075, 0.021182, -0.353115, 0.080545, -0.349657, -0.218806, 0.50893, -0.516716, 0.108715, 0.104569, 0.106044, 0.092239, 0.073343, 0.125955, 0.424959, 0.157166, 0.139385, 0.144178, 0.126265, 0.130236, 0.127147, 0.124516, 0.114435, 0.123619]"
Nc1nnnn1NCc1ccc(-c2ccc(F)cc2)o1,"[-0.646679, 0.446813, -0.429613, -0.05813, -0.209469, 0.078052, -0.310133, -0.080894, 0.202212, -0.239139, -0.238031, 0.176863, -0.00246, -0.0885, -0.228769, 0.301083, -0.167259, -0.228279, -0.091964, -0.189278, 0.353403, 0.367785, 0.266039, 0.099758, 0.10319, 0.150522, 0.147937, 0.112983, 0.142279, 0.144773, 0.114904]"
CCC(CC)c1c(C(=O)O)sc(=O)n1C(C)C,"[-0.324187, -0.106387, -0.016954, -0.104248, -0.326606, 0.150519, -0.316958, 0.687213, -0.503379, -0.546395, 0.017384, 0.423993, -0.49213, -0.175572, 0.237562, -0.395375, -0.398326, 0.101288, 0.108724, 0.102533, 0.074249, 0.076024, 0.064713, 0.074441, 0.07041, 0.104785, 0.106186, 0.101736, 0.419022, 0.070193, 0.12104, 0.117714, 0.120374, 0.128255, 0.107906, 0.120249]"
CCC(C)NC(=O)C(NS(=O)(=O)c1cccs1)C(C)C,"[-0.324211, -0.135171, 0.214109, -0.389312, -0.435126, 0.50948, -0.55995, 0.01292, -0.556655, 1.179817, -0.565087, -0.576872, -0.216547, -0.081875, -0.114152, -0.159696, 0.154541, 0.09221, -0.369301, -0.36119, 0.104126, 0.102216, 0.09872, 0.07155, 0.072517, 0.062536, 0.116267, 0.117574, 0.110792, 0.290817, 0.084264, 0.31046, 0.145137, 0.136991, 0.162804, 0.052321, 0.098919, 0.11311, 0.105104, 0.109801, 0.10656, 0.109481]"
CC(N)Cc1cc(Cl)cc(Cl)c1OCc1ccno1,"[-0.387768, 0.264625, -0.734908, -0.235988, 0.073834, -0.212736, 0.167624, -0.135077, -0.228727, 0.07797, -0.093853, 0.112921, -0.260264, -0.00766, 0.219555, -0.27823, 0.046523, -0.248562, -0.0779, 0.112925, 0.106642, 0.108408, 0.040752, 0.264456, 0.291933, 0.082086, 0.105899, 0.138852, 0.152483, 0.094777, 0.106103, 0.182779, 0.150525]"
CC1CCC(N)(c2noc(C3COCCO3)n2)CC1,"[-0.365793, 0.081797, -0.151599, -0.209016, 0.249381, -0.735376, 0.283629, -0.289196, -0.089754, 0.348613, 0.077965, -0.004952, -0.283701, 0.024499, 0.022152, -0.289059, -0.48051, -0.185854, -0.154998, 0.102939, 0.103859, 0.103813, 0.043112, 0.068292, 0.077861, 0.08732, 0.090992, 0.296529, 0.294027, 0.09881, 0.070148, 0.104294, 0.076928, 0.061044, 0.094068, 0.05347, 0.089205, 0.082233, 0.071929, 0.080899]"
NC(=O)C(c1ccc(F)cc1)N1CCc2c1cccc2C(F)(F)F,"[-0.710091, 0.59346, -0.543238, -0.04528, 0.031528, -0.092441, -0.218477, 0.29992, -0.166102, -0.219406, -0.118929, -0.172987, -0.016685, -0.188998, 0.037171, 0.140837, -0.186701, -0.07901, -0.138637, -0.177417, 0.773071, -0.259881, -0.256063, -0.249955, 0.336945, 0.354368, 0.078324, 0.11721, 0.144177, 0.139468, 0.112692, 0.074754, 0.077402, 0.099719, 0.101163, 0.104538, 0.111233, 0.112322]"
O=C1OC2C3=C(C)C(=O)CC3C(O)(C)CCC2C1C,"[-0.521046, 0.590393, -0.301679, 0.148939, 0.004504, -0.013742, -0.347621, 0.441569, -0.489944, -0.288391, -0.078409, 0.362666, -0.58224, -0.440346, -0.230418, -0.138272, -0.061799, -0.094982, -0.339153, 0.061028, 0.127597, 0.120364, 0.115714, 0.125062, 0.126287, 0.081257, 0.380175, 0.128127, 0.116698, 0.128954, 0.085227, 0.086009, 0.085814, 0.076592, 0.078877, 0.107928, 0.116641, 0.115794, 0.115827]"
Cc1nc2c(I)csc2c(=O)[nH]1,"[-0.444773, 0.493249, -0.475052, 0.220133, -0.030811, -0.050105, -0.183964, 0.158174, -0.228992, 0.552041, -0.568092, -0.41353, 0.15639, 0.156626, 0.140895, 0.174441, 0.343371]"
N=C(N)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1,"[-0.822626, 0.549039, -0.698755, -0.240246, -0.159456, 0.127223, -0.145675, -0.077798, -0.126824, 1.094296, -0.587035, -0.587912, -0.307037, -0.061572, 0.042424, -0.309198, 0.045351, -0.068555, -0.07198, -0.133925, 0.302513, 0.331138, 0.340502, 0.111243, 0.111992, 0.096505, 0.101744, 0.128574, 0.124093, 0.068928, 0.103035, 0.061025, 0.091141, 0.061326, 0.089939, 0.105175, 0.070115, 0.118722, 0.122551]"
CCc1nn(C(C)C(=O)O)c(=O)c2cc3ccsc3n12,"[-0.315385, -0.160222, 0.297305, -0.340467, -0.006921, 0.027033, -0.378511, 0.641743, -0.536063, -0.539353, 0.412974, -0.50969, -0.000891, -0.211214, 0.015481, -0.140379, -0.18237, 0.043065, 0.03638, -0.053157, 0.112127, 0.114256, 0.098149, 0.095582, 0.113173, 0.111892, 0.132054, 0.126451, 0.121961, 0.421777, 0.154254, 0.142699, 0.156268]"
O(N=CC1CCCCC1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,"[-0.199969, -0.200171, 0.059735, -0.003011, -0.149215, -0.119419, -0.121947, -0.118692, -0.155448, 0.257367, -0.334925, 0.103082, 0.083548, -0.558051, 0.123029, -0.534608, 0.126022, -0.555919, 0.078522, -0.551642, 0.098527, 0.065695, 0.073241, 0.078177, 0.067825, 0.066584, 0.062154, 0.063155, 0.069481, 0.062001, 0.07979, 0.073917, 0.046248, 0.047966, 0.056494, 0.068855, 0.366319, 0.046409, 0.375437, 0.058723, 0.395781, 0.067822, 0.381111]"
Cc1ncn2c1CN(S(=O)(=O)c1ccccc1)CC2,"[-0.369047, 0.160607, -0.468455, 0.059188, -0.017702, 0.000803, -0.029621, -0.302775, 1.091808, -0.558344, -0.553634, -0.10607, -0.083953, -0.088999, -0.075032, -0.086156, -0.085987, -0.035406, -0.049014, 0.115644, 0.117523, 0.130168, 0.11187, 0.098295, 0.066812, 0.120195, 0.116158, 0.112252, 0.11619, 0.117344, 0.109062, 0.071821, 0.103997, 0.090456]"
CC1CN(C(C(=O)NC2CC2)c2ccc(F)cc2)CC(C)(C)O1,"[-0.410286, 0.254672, -0.120256, -0.170943, -0.049781, 0.513546, -0.538608, -0.427097, 0.148779, -0.265877, -0.265741, 0.043641, -0.113991, -0.234679, 0.296671, -0.172262, -0.232208, -0.076828, -0.132301, 0.37557, -0.429141, -0.420482, -0.362617, 0.118866, 0.112241, 0.113841, 0.036383, 0.052785, 0.084685, 0.055398, 0.296429, 0.090027, 0.121022, 0.12109, 0.118021, 0.11999, 0.108687, 0.135724, 0.14089, 0.112114, 0.059847, 0.087124, 0.118711, 0.111636, 0.122006, 0.114516, 0.121047, 0.11714]"
NCC1(c2c(F)c(F)c(F)c(F)c2F)CCC1,"[-0.6761, 0.02384, 0.127126, -0.158325, 0.147664, -0.10551, 0.063077, -0.097983, 0.099414, -0.092802, 0.063854, -0.09882, 0.149789, -0.103099, -0.186038, -0.129587, -0.193736, 0.286115, 0.279218, 0.061063, 0.04328, 0.083142, 0.086799, 0.07416, 0.07869, 0.084489, 0.09028]"
CCC(N)(CC)c1cn(CC2CCCN(S(C)(=O)=O)C2)nn1,"[-0.319833, -0.168984, 0.258015, -0.714144, -0.139541, -0.317194, 0.092793, -0.164087, 0.150302, -0.089124, -0.013825, -0.158412, -0.155033, -0.015374, -0.302129, 1.185788, -0.527794, -0.596289, -0.600242, -0.043242, -0.172832, -0.269618, 0.104009, 0.089433, 0.097095, 0.077801, 0.079394, 0.291393, 0.278991, 0.083703, 0.071904, 0.09553, 0.097409, 0.087103, 0.152215, 0.101018, 0.106661, 0.062213, 0.071173, 0.086546, 0.084563, 0.075211, 0.08304, 0.08977, 0.179294, 0.178496, 0.192508, 0.076468, 0.087857]"
Cn1c(Cc2ccccn2)nc2c1CC(O)CC2=O,"[-0.217672, -0.016446, 0.28765, -0.284078, 0.272699, -0.18747, -0.030058, -0.160653, 0.093043, -0.383693, -0.452023, -0.047835, 0.111662, -0.27042, 0.276004, -0.56944, -0.316034, 0.444569, -0.491897, 0.114324, 0.116333, 0.124253, 0.139054, 0.124873, 0.127157, 0.114811, 0.117581, 0.086638, 0.113419, 0.107968, 0.031991, 0.376389, 0.120513, 0.126788]"
Cc1cc(=O)c(C(=O)O)cn1Nc1ncc(C(F)(F)F)cc1Cl,"[-0.40068, 0.236476, -0.336794, 0.450427, -0.525075, -0.261365, 0.67654, -0.545588, -0.570927, 0.04394, 0.053042, -0.301197, 0.289725, -0.366192, 0.121256, -0.181004, 0.770237, -0.241509, -0.254876, -0.251325, -0.074592, 0.02441, -0.050481, 0.155231, 0.13856, 0.141057, 0.15651, 0.420466, 0.132026, 0.29609, 0.109002, 0.146612]"
O=C1O[C@@H]2[C@@]3(C)[C@@]4(OC(=O)C[C@H]34)[C@@H](C)CC[C@H]2C1=C,"[-0.518305, 0.564601, -0.296443, 0.140479, 0.031118, -0.363491, 0.187571, -0.314444, 0.625064, -0.526616, -0.281157, -0.153019, 0.014569, -0.359207, -0.156409, -0.145119, -0.066736, -0.028948, -0.267787, 0.051331, 0.115705, 0.121341, 0.126343, 0.140257, 0.145444, 0.108695, 0.070453, 0.10149, 0.117106, 0.11355, 0.082472, 0.073384, 0.083936, 0.080417, 0.086047, 0.147334, 0.148975]"
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)NC(C)C(C)C,"[-0.365125, 0.093705, -0.144988, -0.129899, -0.041539, 0.52385, -0.574038, -0.428234, 0.152083, -0.268353, -0.266878, -0.195613, 0.182665, -0.476952, 0.675856, -0.600871, -0.511894, 0.185243, -0.393781, 0.069188, -0.363603, -0.358712, 0.130052, 0.114415, 0.113261, 0.112322, 0.108157, 0.301561, 0.089407, 0.118354, 0.119315, 0.119626, 0.118995, 0.127381, 0.308049, 0.284737, 0.057435, 0.113811, 0.119766, 0.109299, 0.04761, 0.10485, 0.105099, 0.10237, 0.105916, 0.107947, 0.098155]"
COc1cc(OC)c(-c2ncc(N)nn2)c(OC)c1,"[-0.127638, -0.206678, 0.320885, -0.420719, 0.287427, -0.193513, -0.123889, -0.277046, 0.327839, -0.327639, -0.01086, 0.361331, -0.66032, -0.250338, -0.229493, 0.282643, -0.196157, -0.126168, -0.405147, 0.09828, 0.108337, 0.097795, 0.124844, 0.100367, 0.106925, 0.097633, 0.11117, 0.34356, 0.341149, 0.098726, 0.109562, 0.098553, 0.138577]"
Cc1ccc(N2CC(C)OC(CN)C2)cc1Cl,"[-0.366244, 0.074797, -0.130268, -0.208967, 0.195031, -0.188907, -0.102771, 0.222559, -0.395769, -0.325325, 0.149863, 0.014817, -0.696874, -0.108787, -0.259602, 0.107963, -0.131878, 0.115316, 0.116124, 0.122298, 0.112346, 0.114018, 0.092113, 0.070775, 0.032559, 0.118439, 0.118988, 0.118081, 0.042188, 0.049823, 0.065334, 0.284203, 0.282917, 0.092321, 0.069364, 0.133153]"
C/C(=C1/C=CC(=O)C(C(=O)O)=C1)c1ccc(O)c(C(=O)O)c1,"[-0.391161, 0.169033, -0.009565, -0.066579, -0.223085, 0.44576, -0.492276, -0.179156, 0.681277, -0.571867, -0.5438, -0.056748, 0.004154, -0.079989, -0.213419, 0.343825, -0.484552, -0.218028, 0.660567, -0.5497, -0.552396, -0.101787, 0.144291, 0.133329, 0.142894, 0.103137, 0.136766, 0.431907, 0.1144, 0.119815, 0.141519, 0.390117, 0.444386, 0.126931]"
Clc1cc(C2NC(=O)NC2=O)c(S(=O)(=O)CCCCC)cc1,"[-0.108211, 0.179957, -0.187952, 0.099507, -0.006399, -0.487677, 0.69776, -0.588647, -0.514299, 0.554006, -0.512996, -0.145779, 1.091781, -0.588093, -0.572065, -0.309498, -0.116495, -0.123657, -0.07295, -0.328527, -0.069563, -0.142706, 0.136881, 0.111968, 0.333949, 0.369862, 0.163433, 0.141196, 0.091472, 0.073457, 0.076269, 0.072227, 0.065567, 0.06744, 0.098625, 0.097413, 0.097865, 0.11658, 0.1383]"
Nc1nc(Nc2ccc(Cl)c(Cl)c2)c(N)c(=O)[nH]1,"[-0.68911, 0.617201, -0.570091, 0.358206, -0.35713, 0.258312, -0.178264, -0.129185, 0.066651, -0.11787, 0.103953, -0.106528, -0.253019, -0.124329, -0.640565, 0.488313, -0.593359, -0.47563, 0.350508, 0.355669, 0.29028, 0.124466, 0.134111, 0.14792, 0.29344, 0.300523, 0.345524]"
Cn1ccc(C(=O)c2ccc(Br)cc2)c1N,"[-0.220694, 0.004694, -0.131473, -0.218553, -0.25742, 0.413262, -0.52357, -0.009395, -0.088293, -0.141239, 0.121006, -0.143836, -0.143343, -0.085836, 0.3441, -0.661241, 0.1088, 0.114772, 0.13091, 0.120154, 0.127496, 0.114518, 0.125105, 0.126258, 0.116199, 0.330451, 0.327169]"
O=[N+]([O-])C1=Cc2ccccc2OC1N1CCOCC1,"[-0.433633, 0.596539, -0.417251, -0.047405, -0.072463, -0.035268, -0.099492, -0.142759, -0.041305, -0.228, 0.261227, -0.255383, 0.231054, -0.253964, -0.066912, 0.046, -0.310579, 0.043927, -0.069023, 0.14825, 0.126428, 0.114821, 0.117046, 0.141898, 0.071373, 0.083482, 0.062087, 0.081929, 0.055191, 0.054522, 0.079541, 0.067169, 0.09095]"
Cc1cc(=O)n2nc(CSc3nnc(C4CC4)n3C)sc2n1,"[-0.404464, 0.370305, -0.416508, 0.508995, -0.551316, -0.006418, -0.244899, 0.16981, -0.190855, -0.013203, 0.140324, -0.096016, -0.3119, 0.257147, -0.094598, -0.203117, -0.21672, -0.028114, -0.216491, -0.042945, 0.224963, -0.48151, 0.134161, 0.128933, 0.13589, 0.150036, 0.146078, 0.166336, 0.110656, 0.123617, 0.121574, 0.122868, 0.119161, 0.128712, 0.135352, 0.124159]"
COCCN1CCCC(O)(CNC2C3CC4CC(C3)CC2C4)C1=O,"[-0.139344, -0.264541, 0.043742, -0.069624, -0.144718, -0.034298, -0.143206, -0.199839, 0.210134, -0.555944, -0.072817, -0.460821, 0.09972, -0.023824, -0.18515, 0.038702, -0.189927, 0.04413, -0.19532, -0.18425, -0.009401, -0.192272, 0.404443, -0.531103, 0.082187, 0.089229, 0.095719, 0.055675, 0.064383, 0.085558, 0.09037, 0.071446, 0.088037, 0.088676, 0.073842, 0.105276, 0.086563, 0.375375, 0.083677, 0.065865, 0.240917, 0.040374, 0.036564, 0.068495, 0.069353, 0.04382, 0.0683, 0.069205, 0.044267, 0.074053, 0.06826, 0.071332, 0.072985, 0.04851, 0.067661, 0.069557]"
COC(=O)c1c(NC(=O)OC(C)(C)C)cnn1C,"[-0.130014, -0.237092, 0.557711, -0.531292, -0.18991, 0.176863, -0.445992, 0.735689, -0.563833, -0.369059, 0.452619, -0.436495, -0.439389, -0.424386, -0.139383, -0.280756, 0.226274, -0.252084, 0.106723, 0.112705, 0.106676, 0.324038, 0.127072, 0.124005, 0.125578, 0.126952, 0.126147, 0.124866, 0.123019, 0.122095, 0.123499, 0.144782, 0.119845, 0.132786, 0.11974]"
O=C1OC2(O)C3(OC(=O)C2C2(OC=C(C)C2=O)CC3)C(C)=C1,"[-0.519807, 0.645745, -0.366175, 0.428868, -0.547645, 0.12662, -0.306234, 0.612534, -0.475624, -0.318995, 0.190507, -0.228186, 0.07591, -0.077059, -0.332325, 0.335687, -0.438145, -0.197415, -0.189736, 0.191534, -0.379301, -0.334274, 0.410338, 0.161064, 0.139456, 0.123709, 0.124059, 0.118759, 0.119715, 0.11041, 0.110937, 0.106836, 0.139551, 0.141424, 0.136259, 0.161]"
COc1c(C)cc(-c2c(C)oc(N)c2C#N)c(C)c1C,"[-0.128315, -0.239878, 0.120375, 0.054105, -0.355259, -0.200401, 0.018417, -0.085329, 0.196131, -0.390259, -0.232222, 0.438421, -0.661171, -0.25357, 0.319277, -0.495982, 0.058607, -0.359624, 0.006662, -0.35462, 0.103584, 0.088498, 0.085228, 0.115463, 0.113734, 0.118146, 0.108477, 0.129294, 0.13135, 0.136804, 0.357198, 0.35975, 0.110062, 0.116738, 0.118839, 0.120683, 0.113613, 0.117173]"
NC(c1cccc(Cc2ccccc2)c1O)C(F)(F)F,"[-0.682257, 0.004826, -0.076373, -0.130994, -0.130464, -0.130069, -0.021614, -0.205927, 0.093167, -0.170332, -0.087811, -0.109261, -0.087212, -0.142338, 0.230091, -0.470239, 0.731106, -0.255556, -0.258734, -0.242665, 0.307944, 0.290483, 0.111169, 0.109046, 0.10605, 0.108261, 0.097495, 0.110807, 0.11004, 0.105187, 0.105682, 0.105288, 0.107981, 0.367222]"
CNC(=O)CSc1nnc2c(C)cc3cc(C)cc(C)c3n12,"[-0.170792, -0.378081, 0.582257, -0.586699, -0.273422, -0.011441, 0.172052, -0.289311, -0.294519, 0.202481, 0.088679, -0.356512, -0.197545, 0.04564, -0.219027, 0.164462, -0.372352, -0.211693, 0.095402, -0.373526, 0.076737, -0.075448, 0.098314, 0.098282, 0.117569, 0.315445, 0.138911, 0.137504, 0.126267, 0.123854, 0.126982, 0.127995, 0.120652, 0.119958, 0.119336, 0.119821, 0.119492, 0.130119, 0.11949, 0.122667]"
Nn1c(C2CCCCN2)nc2ccc(F)c(F)c12,"[-0.53639, 0.089736, 0.252407, 0.085783, -0.172777, -0.113989, -0.150416, 0.015458, -0.436916, -0.471935, 0.149615, -0.141731, -0.223639, 0.166228, -0.137034, 0.101328, -0.129627, -0.053761, 0.294056, 0.300144, 0.043795, 0.084687, 0.074666, 0.072353, 0.066075, 0.073868, 0.072456, 0.067653, 0.034827, 0.248143, 0.130442, 0.144495]"
Nc1cnccc1SCc1sccc1Br,"[-0.638678, 0.229096, -0.024879, -0.321673, 0.038925, -0.155442, -0.023344, -0.112156, -0.17033, -0.009649, 0.083488, -0.170229, -0.154289, 0.035752, -0.09003, 0.328989, 0.306893, 0.096084, 0.084204, 0.122132, 0.122209, 0.121679, 0.160269, 0.140981]"
Cc1nc(F)cc(I)c1Cl,"[-0.405493, 0.310038, -0.452082, 0.465558, -0.165663, -0.290691, 0.068227, -0.02939, -0.010112, -0.075118, 0.143253, 0.136966, 0.137013, 0.167494]"
CN(C)C1CCc2c(nc(Br)n2C)C1,"[-0.225976, -0.173876, -0.229476, 0.119796, -0.169056, -0.161701, 0.029999, 0.126386, -0.483372, 0.224852, -0.081227, -0.005308, -0.216218, -0.218736, 0.096657, 0.075112, 0.099782, 0.074104, 0.102311, 0.094262, 0.026446, 0.085172, 0.084344, 0.08303, 0.08839, 0.113212, 0.129897, 0.11549, 0.098948, 0.096757]"
Clc1ccc(-n2c(S)c(C#N)c(SC)c(C#N)c2=O)cc1,"[-0.119503, 0.161292, -0.134873, -0.131042, 0.149833, -0.164679, 0.210961, -0.08698, -0.141787, 0.273312, -0.417988, 0.077237, 0.070032, -0.364268, -0.186046, 0.306411, -0.444427, 0.498326, -0.493252, -0.128316, -0.136444, 0.13637, 0.14376, 0.164449, 0.154449, 0.170484, 0.152832, 0.139547, 0.140309]"
CC1CC(N2CCCC2c2nc3ccccc3s2)C(=O)O1,"[-0.401962, 0.270233, -0.251764, -0.00347, -0.225804, -0.028108, -0.136763, -0.160505, 0.064656, 0.173525, -0.408561, 0.182895, -0.1575, -0.100049, -0.103239, -0.130995, -0.019805, -0.005368, 0.580969, -0.525658, -0.308405, 0.108621, 0.126589, 0.119323, 0.047599, 0.103022, 0.110201, 0.06996, 0.064464, 0.063833, 0.071521, 0.088576, 0.091026, 0.089516, 0.080669, 0.123788, 0.106815, 0.110458, 0.119696]"
COC(=O)N(c1ccccc1)c1nc(C)cc(C)n1,"[-0.119812, -0.268497, 0.690115, -0.550984, -0.305766, 0.196338, -0.167847, -0.083456, -0.110481, -0.085307, -0.165199, 0.510808, -0.479213, 0.382239, -0.408128, -0.35464, 0.383536, -0.409013, -0.48869, 0.112323, 0.103518, 0.104863, 0.125043, 0.105572, 0.105662, 0.106993, 0.127699, 0.134808, 0.133215, 0.133032, 0.141943, 0.133368, 0.134205, 0.131754]"
Cn1ncc(NC(=O)c2n[nH]cc2Cl)c1C(=O)N1CCCCC1,"[-0.252728, 0.218693, -0.314025, -0.108697, 0.135922, -0.390902, 0.535447, -0.511415, -0.03361, -0.24158, -0.068605, -0.084029, 0.005518, -0.055964, -0.135081, 0.478185, -0.541371, -0.193481, -0.038555, -0.147799, -0.120229, -0.14442, -0.016467, 0.137289, 0.113132, 0.130393, 0.14025, 0.281856, 0.319214, 0.147744, 0.06787, 0.07584, 0.083494, 0.073537, 0.069771, 0.076782, 0.072417, 0.086771, 0.089194, 0.05964]"
Nc1ncnc2c1cnn2C1CC(O)C(CO)O1,"[-0.644382, 0.477539, -0.511377, 0.288799, -0.474069, 0.292767, -0.231926, -0.00326, -0.246661, -0.013072, 0.282733, -0.302484, 0.211433, -0.575255, 0.092942, 0.045329, -0.538169, -0.340687, 0.356776, 0.349737, 0.0807, 0.13206, 0.062899, 0.119203, 0.126998, 0.062671, 0.335534, 0.056875, 0.055601, 0.081282, 0.369467]"
O=c1[nH]n2c(=O)c3c([nH]c2c1Cc1cccnc1)CCC3,"[-0.565642, 0.485892, -0.334879, -0.071468, 0.466318, -0.514746, -0.195443, 0.244326, -0.322599, 0.258156, -0.255209, -0.139336, 0.060981, -0.092208, -0.136294, 0.079361, -0.340902, 0.013998, -0.197112, -0.104301, -0.121999, 0.321311, 0.29387, 0.110313, 0.095395, 0.121726, 0.123568, 0.090189, 0.092171, 0.106714, 0.103658, 0.078758, 0.078295, 0.082875, 0.084265]"
C1=CCN2CC(=Cc3nc(C4=c5ccccc5=NC4)cs3)NC2=C1,"[-0.076648, -0.193732, 0.017989, -0.160392, -0.089283, 0.252674, -0.370826, 0.240856, -0.388571, 0.175906, 0.011174, -0.030818, -0.115916, -0.098702, -0.067847, -0.167184, 0.229713, -0.430085, -0.057318, -0.25297, 0.042355, -0.379178, 0.309662, -0.36345, 0.103969, 0.101048, 0.046053, 0.069706, 0.102851, 0.092707, 0.148458, 0.100955, 0.107815, 0.110229, 0.121838, 0.124824, 0.126006, 0.160076, 0.31533, 0.130726]"
CC1(NC2=Nc3cc(Cl)sc3S(=O)(=O)N2)CC1,"[-0.410153, 0.336586, -0.439148, 0.570803, -0.508757, 0.292416, -0.24991, 0.081038, -0.036426, 0.113861, -0.36266, 1.246558, -0.588785, -0.588246, -0.573906, -0.288109, -0.290959, 0.117484, 0.116978, 0.135929, 0.310381, 0.169957, 0.364149, 0.117774, 0.12162, 0.118447, 0.12308]"
CC(C)(NCCOCC(F)F)c1cccc(F)c1,"[-0.397231, 0.298249, -0.418892, -0.456504, -0.009251, 0.037069, -0.281647, -0.075735, 0.440755, -0.237713, -0.232337, 0.071033, -0.177506, -0.062987, -0.245256, 0.302704, -0.168531, -0.274081, 0.1126, 0.12016, 0.120148, 0.117118, 0.119115, 0.115169, 0.24541, 0.077261, 0.052141, 0.058012, 0.056946, 0.089396, 0.083348, 0.041007, 0.108344, 0.107434, 0.135407, 0.128845]"
O1c2n[nH]c(C)c2C(C(c2ccccc2)C)C(C#N)=C1N,"[-0.220572, 0.288152, -0.38301, -0.167466, 0.224405, -0.387602, -0.232684, 0.02949, -0.00158, 0.080706, -0.152814, -0.089252, -0.109781, -0.095176, -0.138868, -0.358721, -0.271009, 0.302477, -0.505672, 0.453409, -0.673364, 0.313813, 0.132681, 0.114049, 0.133718, 0.078687, 0.06559, 0.106261, 0.099598, 0.10028, 0.102059, 0.104607, 0.112991, 0.110302, 0.107955, 0.363562, 0.36278]"
ClC(Cl)(Cl)C(=O)NC(P(=O)(OCC)OCC)(C)C,"[-0.092077, 0.195455, -0.093796, -0.097083, 0.476883, -0.474394, -0.435779, 0.150596, 1.130535, -0.732251, -0.410411, 0.146626, -0.365261, -0.418687, 0.152592, -0.372529, -0.389263, -0.380189, 0.284025, 0.068748, 0.059748, 0.114029, 0.124731, 0.111788, 0.068472, 0.066474, 0.121177, 0.107107, 0.124109, 0.126687, 0.132149, 0.123628, 0.129231, 0.122046, 0.124884]"
[O-]N=C(NN=Cc1ccc(/C=C/c2[n+](C)ccn2C)cc1)N,"[-0.406336, -0.187687, 0.308651, -0.091129, -0.142888, -0.130531, 0.088196, -0.162887, -0.122037, 0.032407, -0.086152, -0.333061, 0.226703, 0.0283, -0.220312, -0.122411, -0.123697, 0.03401, -0.219938, -0.125975, -0.149384, -0.752063, 0.267975, 0.093197, 0.107188, 0.102297, 0.087737, 0.12031, 0.118284, 0.134733, 0.121469, 0.149303, 0.148194, 0.127087, 0.117846, 0.131135, 0.102692, 0.101645, 0.310899, 0.31623]"
CC(O)(Cc1ccccc1)C(=O)N1CCC(c2ccc(O)cc2)CC1,"[-0.415488, 0.295778, -0.556869, -0.268814, 0.12912, -0.161509, -0.100101, -0.114342, -0.099556, -0.141889, 0.394612, -0.568714, -0.137074, -0.0139, -0.180847, -0.000122, 0.038397, -0.128285, -0.257486, 0.317491, -0.51495, -0.222793, -0.124915, -0.177261, -0.019884, 0.113393, 0.124689, 0.133942, 0.369488, 0.109695, 0.089138, 0.100535, 0.100694, 0.10113, 0.102007, 0.109401, 0.06612, 0.070006, 0.084181, 0.095404, 0.056621, 0.106188, 0.12425, 0.40507, 0.13226, 0.10387, 0.089095, 0.084296, 0.094235, 0.063691]"
CC(C)(C)C(COc1ccccc1F)NC1CCN(C(N)=O)CC1,"[-0.387888, 0.222429, -0.381286, -0.381501, 0.068857, 0.005169, -0.225463, 0.147546, -0.221584, -0.096915, -0.111701, -0.21519, 0.187374, -0.142229, -0.469774, 0.167502, -0.203845, -0.004252, -0.260278, 0.679623, -0.744632, -0.651137, 0.000775, -0.203616, 0.104552, 0.10957, 0.108422, 0.105763, 0.104213, 0.096845, 0.109487, 0.114452, 0.101159, 0.065589, 0.067091, 0.065707, 0.124529, 0.108229, 0.108754, 0.139566, 0.237937, 0.023947, 0.092605, 0.088823, 0.089953, 0.060403, 0.357475, 0.336116, 0.064561, 0.056068, 0.096704, 0.083495]"
O=C(O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1,"[-0.521767, 0.645725, -0.534515, 0.007693, -0.311661, 0.369575, -0.455864, -0.293724, 0.46725, -0.464885, -0.11856, 0.307154, -0.482452, -0.228808, -0.062265, -0.13427, -0.063637, 0.650197, -0.541676, -0.535675, 0.383, -0.47418, -0.298189, 0.416342, 0.142073, 0.408586, 0.405685, 0.132976, 0.114091, 0.118332, 0.424405, 0.387255, 0.14179]"
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C3CC=CC[C@@]23CC1,"[-0.52851, 0.56235, -0.281991, 0.21483, -0.173087, -0.083919, -0.106788, -0.081887, -0.172004, 0.566379, -0.51578, -0.211924, -0.189368, 0.127978, -0.225711, 0.063971, -0.14155, -0.122448, -0.111967, -0.183399, 0.197552, -0.205862, -0.174463, 0.132099, 0.110731, 0.104428, 0.109352, 0.122987, 0.088181, 0.1286, 0.096531, 0.099412, 0.098815, 0.100579, 0.100948, 0.107562, 0.095003, 0.097914, 0.095226, 0.089229]"
O=C1C[C@H](OC)[C@](O)(C/C=C/c2ccccc2)CC1,"[-0.503775, 0.528749, -0.334301, 0.109618, -0.256288, -0.13849, 0.285359, -0.58177, -0.231984, -0.062422, -0.17344, 0.10607, -0.151977, -0.097311, -0.110833, -0.098967, -0.146774, -0.183986, -0.258349, 0.123487, 0.13558, 0.047525, 0.104446, 0.083303, 0.084895, 0.380475, 0.096585, 0.09513, 0.092662, 0.10889, 0.106429, 0.10224, 0.101824, 0.103373, 0.103101, 0.10583, 0.088836, 0.11428, 0.121977]"
CCN1CC(C(C)C)NCC1c1cccnc1N,"[-0.351552, 0.023429, -0.204994, -0.095503, 0.100345, 0.069975, -0.360053, -0.358759, -0.418139, -0.043105, 0.059696, -0.104598, -0.068561, -0.206712, 0.101519, -0.454803, 0.39635, -0.679289, 0.107783, 0.102303, 0.107624, 0.042499, 0.064038, 0.045789, 0.07841, 0.05073, 0.048281, 0.104854, 0.096559, 0.103392, 0.099383, 0.09867, 0.090859, 0.23498, 0.076436, 0.067979, 0.034175, 0.098489, 0.112199, 0.077582, 0.331192, 0.320548]"
CC(C)n1ccnc1N=C(N)Nc1ccc(Cl)c(Cl)c1,"[-0.391604, 0.22482, -0.389472, -0.093989, -0.143947, -0.062763, -0.521172, 0.435219, -0.632161, 0.613452, -0.678624, -0.432507, 0.262182, -0.187178, -0.121635, 0.063385, -0.121389, 0.108056, -0.110721, -0.24678, 0.116061, 0.123455, 0.115908, 0.057892, 0.122061, 0.11587, 0.116014, 0.129058, 0.118069, 0.340675, 0.354146, 0.289093, 0.129243, 0.143001, 0.156282]"
O=C(C1CCC1)N1CCc2[nH]cnc2C12CCN(CC(O)CO)CC2,"[-0.53699, 0.521355, -0.110483, -0.13874, -0.127274, -0.144154, -0.299601, -0.011122, -0.200743, 0.109299, -0.289551, 0.123849, -0.435173, 0.021382, 0.200289, -0.221495, -0.024434, -0.224941, -0.096328, 0.207219, -0.577385, 0.027342, -0.550481, -0.012665, -0.216718, 0.0776, 0.077417, 0.081628, 0.071844, 0.075703, 0.085454, 0.082438, 0.074582, 0.090449, 0.092221, 0.099414, 0.318634, 0.102919, 0.089285, 0.088805, 0.063757, 0.076749, 0.092042, 0.051145, 0.039671, 0.375914, 0.059071, 0.050966, 0.375914, 0.065798, 0.050086, 0.103174, 0.094861]"
CC(=O)Nc1ccc(C(C#N)c2ccccc2)cc1,"[-0.480453, 0.644438, -0.593148, -0.457235, 0.229638, -0.177551, -0.126772, 0.060699, -0.072894, 0.302571, -0.455306, 0.072782, -0.138069, -0.085293, -0.099123, -0.086639, -0.151924, -0.127336, -0.181594, 0.156237, 0.142092, 0.15524, 0.322002, 0.125099, 0.116279, 0.123392, 0.107804, 0.109748, 0.10533, 0.107703, 0.112161, 0.111681, 0.12844]"
COC(=O)C1C2CCC(C2)C1C(=O)OCC(=O)c1ccccc1,"[-0.128828, -0.253528, 0.590459, -0.533623, -0.162107, 0.007631, -0.159237, -0.156087, 0.016056, -0.204848, -0.160264, 0.6025, -0.525366, -0.275416, -0.070517, 0.427294, -0.433998, -0.032836, -0.112922, -0.091065, -0.081787, -0.094163, -0.106416, 0.101724, 0.103552, 0.110165, 0.109786, 0.066768, 0.070556, 0.079023, 0.077101, 0.077542, 0.069298, 0.09598, 0.093611, 0.10368, 0.120863, 0.106702, 0.109447, 0.107905, 0.10846, 0.11126, 0.115644]"
S(=O)(=O)(N(NS(=O)(=O)C)C)Cc1ccccc1,"[1.129062, -0.577547, -0.550342, -0.105717, -0.495575, 1.255185, -0.589075, -0.598975, -0.539595, -0.255425, -0.361614, 0.125379, -0.135484, -0.094717, -0.101852, -0.091505, -0.1485, 0.324775, 0.190701, 0.198692, 0.195168, 0.10984, 0.12708, 0.135215, 0.155962, 0.154146, 0.109469, 0.106201, 0.106363, 0.107424, 0.115263]"
O=C(O[C@H]1C=C[C@@H](c2cc(C)cc(C)c2)O[C@@H]1COC(=O)C)C,"[-0.55838, 0.690926, -0.31784, 0.146486, -0.170884, -0.138659, 0.16414, 0.058388, -0.211541, 0.172083, -0.37244, -0.240103, 0.174156, -0.371794, -0.234113, -0.305438, 0.111412, -0.007015, -0.296453, 0.689567, -0.556742, -0.498854, -0.495646, 0.066754, 0.12033, 0.119487, 0.050902, 0.106872, 0.11685, 0.117632, 0.115803, 0.10836, 0.115903, 0.116272, 0.116106, 0.110288, 0.076751, 0.075459, 0.091327, 0.162882, 0.159376, 0.152466, 0.161432, 0.151358, 0.156135]"
NC1(C(=O)O)CCc2cccc(Br)c2C1,"[-0.705573, 0.184394, 0.627918, -0.552149, -0.52594, -0.207899, -0.151375, 0.065926, -0.157457, -0.085791, -0.151736, 0.05989, -0.125564, 0.025426, -0.227281, 0.299021, 0.30058, 0.417551, 0.093256, 0.095762, 0.082746, 0.094935, 0.111074, 0.110545, 0.120374, 0.095293, 0.106075]"
CCCc1c(C(=O)O)sc2nnc(C(F)(F)F)n12,"[-0.322534, -0.068086, -0.198217, 0.206009, -0.262506, 0.675311, -0.485426, -0.52822, 0.130295, 0.19738, -0.265633, -0.196604, 0.0182, 0.740106, -0.231987, -0.221886, -0.241884, -0.050308, 0.104432, 0.107273, 0.10087, 0.071227, 0.077234, 0.105476, 0.115646, 0.42383]"
Cc1sc2nc(-c3ccc4c(c3)OCCO4)c(N)n2c1C,"[-0.340242, -0.02406, -0.021464, 0.203232, -0.461221, -0.005174, 0.067714, -0.166862, -0.191767, 0.132278, 0.141669, -0.231017, -0.240692, 0.015125, 0.013542, -0.243756, 0.235683, -0.67427, -0.120254, 0.152193, -0.376168, 0.1297, 0.123783, 0.126376, 0.10863, 0.128331, 0.136129, 0.094404, 0.076602, 0.073792, 0.09382, 0.322286, 0.319017, 0.130404, 0.137039, 0.135201]"
NS(=O)(=O)OCCc1ccc(Br)cc1,"[-0.795441, 1.379262, -0.604938, -0.605596, -0.381774, 0.095537, -0.199457, 0.103814, -0.13363, -0.137794, 0.111221, -0.146299, -0.136182, -0.132057, 0.380516, 0.375401, 0.068138, 0.06799, 0.103206, 0.102918, 0.118586, 0.125756, 0.124961, 0.115864]"
Cn1cc(C(CN)C2CCCCC2)c2cccc(F)c12,"[-0.228768, 0.055382, -0.125723, -0.041856, -0.06314, 0.037808, -0.693304, 0.006686, -0.1569, -0.116271, -0.123199, -0.116749, -0.156884, -0.018561, -0.158608, -0.097586, -0.263978, 0.219518, -0.155677, -0.025417, 0.110098, 0.123968, 0.110138, 0.12682, 0.063728, 0.057779, 0.056357, 0.268209, 0.280693, 0.043367, 0.066327, 0.068214, 0.061613, 0.063435, 0.0601, 0.059289, 0.062077, 0.062459, 0.063215, 0.070941, 0.10425, 0.102251, 0.137897]"
Clc1cc2c(cc1)S(=O)(=O)C(C(=O)OC)C(=O)N2,"[-0.107824, 0.194567, -0.2581, 0.269216, -0.218425, -0.032133, -0.176004, 1.086703, -0.53283, -0.550957, -0.41917, 0.622053, -0.488687, -0.246039, -0.124992, 0.594659, -0.49388, -0.413604, 0.158025, 0.135785, 0.140602, 0.191254, 0.115806, 0.110616, 0.1108, 0.332558]"
Cc1cccc(C)c1NC(=O)N1C(C(=O)O)CSC1C(=O)O,"[-0.36822, 0.085924, -0.164127, -0.083669, -0.166351, 0.100728, -0.372106, 0.080212, -0.431416, 0.635646, -0.570883, -0.259863, 0.002079, 0.640891, -0.553589, -0.505504, -0.179654, -0.123919, -0.028535, 0.665317, -0.548661, -0.530963, 0.124014, 0.125852, 0.113638, 0.109898, 0.105132, 0.109757, 0.119695, 0.122738, 0.116475, 0.324715, 0.097647, 0.426905, 0.122743, 0.119693, 0.108605, 0.429156]"
CC(O)CNC(=O)c1nccc2c(N)ccc(Br)c12,"[-0.402364, 0.279634, -0.60262, -0.043323, -0.409683, 0.495492, -0.522902, 0.105405, -0.334364, 0.071858, -0.163278, 0.009466, 0.265132, -0.655175, -0.215303, -0.110565, 0.028402, -0.10198, -0.022689, 0.120436, 0.115354, 0.109174, 0.013903, 0.354363, 0.087651, 0.091746, 0.306625, 0.093273, 0.117573, 0.337585, 0.323393, 0.131925, 0.125857]"
Cc1cc(C)c(-c2sc(CCN)nc2C(=O)O)c(C)c1,"[-0.370545, 0.175776, -0.243481, 0.141196, -0.371196, -0.074526, 0.019458, 0.013454, 0.217487, -0.237269, 0.087732, -0.687791, -0.360643, -0.005688, 0.640777, -0.551932, -0.532404, 0.143852, -0.3735, -0.241624, 0.116313, 0.117296, 0.116309, 0.112235, 0.114076, 0.11662, 0.121107, 0.1065, 0.118157, 0.068761, 0.063939, 0.271241, 0.283319, 0.419719, 0.117008, 0.114249, 0.121769, 0.112244]"
O=C(Nc1ccccc1)c1[nH]nc2c1COc1c-2cccc1,"[-0.502633, 0.525233, -0.418266, 0.246312, -0.195, -0.079944, -0.122605, -0.082723, -0.203649, -0.019598, -0.129086, -0.286343, 0.114581, -0.101617, 0.071755, -0.24342, 0.236747, -0.074014, -0.102263, -0.135997, -0.072271, -0.224132, 0.303564, 0.129498, 0.108804, 0.10517, 0.10716, 0.119293, 0.31442, 0.072584, 0.087, 0.111841, 0.104463, 0.103229, 0.131908]"
CCc1ccc(C(N)C(C)(C)c2ccccc2)s1,"[-0.321274, -0.102391, 0.035425, -0.194577, -0.169045, -0.019573, 0.133177, -0.693972, 0.131578, -0.383904, -0.384482, 0.054135, -0.135572, -0.095482, -0.113366, -0.096963, -0.143853, -0.009931, 0.099636, 0.102839, 0.099969, 0.082347, 0.089243, 0.123886, 0.113791, 0.063464, 0.294543, 0.278098, 0.106577, 0.11538, 0.106082, 0.110005, 0.118417, 0.0998, 0.105916, 0.100137, 0.100135, 0.09948, 0.100324]"
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)C3=CCC=CC3)[C@H]2SC1,"[-0.374622, 0.107532, -0.052141, 0.646753, -0.545381, -0.53348, -0.185908, 0.464176, -0.452059, 0.022901, -0.40711, 0.526799, -0.562827, 0.048399, -0.687995, 0.034273, -0.161438, -0.090045, -0.129572, -0.11247, -0.14942, 0.038263, -0.126914, -0.181768, 0.12585, 0.130646, 0.128149, 0.427385, 0.120876, 0.291627, 0.093049, 0.276889, 0.299375, 0.090294, 0.080369, 0.083464, 0.093341, 0.093875, 0.088468, 0.094617, 0.093664, 0.116033, 0.136084]"
O=C(OC1C2(COC(=O)C)c3c(cccc3)C(C2)C1)C,"[-0.55612, 0.684477, -0.313755, 0.16011, 0.024661, 0.025283, -0.290391, 0.679201, -0.545919, -0.50276, 0.003057, 0.046074, -0.159781, -0.106469, -0.116593, -0.127695, -0.011227, -0.225714, -0.220386, -0.502616, 0.056725, 0.077481, 0.08304, 0.153862, 0.162938, 0.155272, 0.10992, 0.098863, 0.101462, 0.107658, 0.07951, 0.09832, 0.100846, 0.10307, 0.091373, 0.16353, 0.160243, 0.15245]"
COc1cc(C2CCCC2)nc(CC(C)(C)N)n1,"[-0.126181, -0.221639, 0.45612, -0.372678, 0.301569, -0.027562, -0.145575, -0.127042, -0.117236, -0.140978, -0.497134, 0.456991, -0.305925, 0.412343, -0.424743, -0.407573, -0.750561, -0.504377, 0.101197, 0.101566, 0.106408, 0.149738, 0.064391, 0.075805, 0.074667, 0.063088, 0.069569, 0.064275, 0.064362, 0.073022, 0.068388, 0.108763, 0.109815, 0.110291, 0.112347, 0.112659, 0.109887, 0.112475, 0.111929, 0.283917, 0.293622]"
ClC(Cl)(F)OC(F)(F)C(Cl)(F)F,"[-0.145475, 0.635706, -0.126164, -0.159348, -0.420074, 0.596934, -0.201046, -0.190534, 0.449335, -0.118208, -0.153419, -0.167707]"
Clc1c2c(cc(Cl)c1)OC1(C)N=C(NC#N)NC2C1,"[-0.104236, 0.154689, -0.17464, 0.284158, -0.286853, 0.196838, -0.11712, -0.270422, -0.284858, 0.489254, -0.436469, -0.590279, 0.544274, -0.400999, 0.45457, -0.519299, -0.47872, 0.171696, -0.309147, 0.159419, 0.147004, 0.131899, 0.133912, 0.137366, 0.342945, 0.295483, 0.072259, 0.128423, 0.128853]"
Cc1cccc2nc(Cn3ncsc3=O)cc(=O)n12,"[-0.411, 0.290235, -0.235998, -0.010244, -0.213967, 0.36859, -0.502691, 0.30135, -0.096509, -0.0055, -0.218807, -0.013634, -0.02206, 0.406403, -0.45978, -0.402619, 0.521969, -0.521883, -0.14104, 0.124906, 0.145341, 0.145105, 0.136759, 0.120443, 0.141755, 0.117094, 0.130362, 0.157939, 0.147482]"
CC(=O)NC1c2ccccc2C(C)(C)C12CCC(=O)CC2,"[-0.477038, 0.632553, -0.615085, -0.440559, 0.080071, -0.011483, -0.133755, -0.107598, -0.10423, -0.137392, 0.013667, 0.149727, -0.37937, -0.382516, 0.030774, -0.152228, -0.254036, 0.530496, -0.516732, -0.253231, -0.162366, 0.154608, 0.142241, 0.150367, 0.299954, 0.064989, 0.110043, 0.105001, 0.103662, 0.107245, 0.110502, 0.112405, 0.116588, 0.110268, 0.115541, 0.112009, 0.080218, 0.080615, 0.113941, 0.111697, 0.110664, 0.109882, 0.085911, 0.081982]"
O=C(NC1=Cc2ccccc2OC1)c1ccccc1,"[-0.508265, 0.538317, -0.408365, 0.192845, -0.263313, -0.001281, -0.125033, -0.13618, -0.089164, -0.222472, 0.215419, -0.240128, 0.005496, -0.052853, -0.12589, -0.087663, -0.092798, -0.088508, -0.110463, 0.299873, 0.138567, 0.109956, 0.101057, 0.10403, 0.129443, 0.093898, 0.069936, 0.112995, 0.108721, 0.105276, 0.109641, 0.116905]"
Cc1ccc2cccc(Nc3ncnc(N)c3N)c2n1,"[-0.411201, 0.338406, -0.213821, -0.074588, 0.031523, -0.1717, -0.083517, -0.181051, 0.171094, -0.355966, 0.327814, -0.464309, 0.274346, -0.523511, 0.408867, -0.66084, -0.050858, -0.632095, 0.115661, -0.410643, 0.130564, 0.130118, 0.125804, 0.126672, 0.116444, 0.109266, 0.110648, 0.118208, 0.25315, 0.074871, 0.353646, 0.328727, 0.296947, 0.291325]"
O=C(Nc1cc(OCC(C)C)c(OC)cc1)C1N(N)CCCC1,"[-0.529336, 0.513273, -0.411399, 0.244291, -0.311485, 0.168449, -0.248226, 0.029061, 0.093762, -0.361132, -0.368745, 0.121671, -0.194058, -0.131028, -0.208994, -0.206615, -0.02098, -0.071316, -0.574037, -0.063301, -0.145273, -0.11376, -0.162859, 0.26751, 0.14293, 0.066105, 0.0558, 0.05196, 0.101776, 0.101794, 0.101826, 0.101742, 0.105107, 0.104596, 0.095432, 0.096085, 0.107383, 0.120264, 0.127674, 0.071086, 0.25798, 0.279278, 0.075919, 0.069785, 0.077686, 0.064142, 0.06419, 0.069442, 0.092217, 0.082328]"
O=C(O)c1ccc2c(c1)C1(CC1)CC(c1cc(Cl)ccc1F)N2,"[-0.558407, 0.630355, -0.54195, -0.14499, -0.066243, -0.224032, 0.22964, -0.046194, -0.134663, 0.133347, -0.255511, -0.256204, -0.234103, 0.151572, -0.053643, -0.181476, 0.141387, -0.135481, -0.129333, -0.198368, 0.242067, -0.152411, -0.378743, 0.391613, 0.116347, 0.125447, 0.092666, 0.116804, 0.120543, 0.115037, 0.122672, 0.099468, 0.108077, 0.053166, 0.13016, 0.133106, 0.147653, 0.290626]"
COc1ccc(-c2nc(C(F)F)c(C(=O)O)o2)cc1,"[-0.134334, -0.202451, 0.285222, -0.211289, -0.078962, -0.057258, 0.379066, -0.422189, 0.056742, 0.429264, -0.223294, -0.207639, -0.007746, 0.618648, -0.547128, -0.523664, -0.165088, -0.052042, -0.240192, 0.114749, 0.101648, 0.101889, 0.137167, 0.122215, 0.051469, 0.428123, 0.118004, 0.129069]"
O=C(O)CCSc1ncnc2c1sc1cccc(F)c21,"[-0.557742, 0.707311, -0.566017, -0.282615, -0.113509, -0.061688, 0.201969, -0.36703, 0.249224, -0.392371, 0.23884, -0.124931, 0.036879, 0.055669, -0.162092, -0.033674, -0.247099, 0.304897, -0.14197, -0.143762, 0.423637, 0.129674, 0.132551, 0.124299, 0.112778, 0.087161, 0.127603, 0.11493, 0.147077]"
CC(C)Cc1noc(C2(C(=O)O)CCNCC2)n1,"[-0.367971, 0.140365, -0.363869, -0.237134, 0.355022, -0.296625, -0.087576, 0.370254, -0.063891, 0.656118, -0.533763, -0.532257, -0.180313, 0.022573, -0.441737, 0.020623, -0.180964, -0.489631, 0.107056, 0.09932, 0.107495, 0.048257, 0.10575, 0.102871, 0.105901, 0.11433, 0.112731, 0.430659, 0.098579, 0.09766, 0.073768, 0.039387, 0.248641, 0.074904, 0.042072, 0.099131, 0.102265]"
CN1CCNC(COc2cccc(Br)c2)C1,"[-0.226533, -0.169101, -0.063947, -0.009148, -0.457803, 0.106969, 0.008335, -0.230307, 0.284443, -0.251304, -0.042375, -0.190067, 0.140453, -0.141468, -0.264928, -0.092545, 0.071923, 0.095602, 0.096872, 0.073109, 0.059994, 0.06719, 0.054557, 0.236509, 0.058459, 0.070371, 0.071878, 0.124267, 0.114005, 0.121714, 0.148603, 0.07852, 0.055754]"
O=C(O)Cc1cc(=O)n2c(c1C(=O)O)CNCC2,"[-0.563168, 0.714068, -0.557499, -0.325835, 0.204072, -0.34323, 0.505634, -0.568777, -0.091425, 0.201411, -0.277583, 0.659656, -0.561944, -0.539384, -0.074056, -0.408055, -0.009007, -0.05398, 0.424082, 0.147937, 0.151302, 0.153163, 0.42108, 0.106442, 0.096718, 0.24878, 0.078712, 0.065226, 0.086047, 0.109609]"
Cc1ccc2c(c1)c1c(n2CC2=CCNCC2)CCCN(C)C1,"[-0.369486, 0.132295, -0.17911, -0.184897, 0.094269, -0.027406, -0.210038, -0.134226, 0.107038, -0.08643, -0.064986, 0.067418, -0.208256, 0.027325, -0.452334, 0.023894, -0.199759, -0.166168, -0.129225, -0.02648, -0.171818, -0.236684, -0.022112, 0.112091, 0.110106, 0.109995, 0.101271, 0.105993, 0.104473, 0.092585, 0.084523, 0.100323, 0.072407, 0.062549, 0.241792, 0.063024, 0.064963, 0.089614, 0.083667, 0.088416, 0.078102, 0.081769, 0.074937, 0.037638, 0.058544, 0.098106, 0.099239, 0.073298, 0.047187, 0.080561]"
Clc1c[nH]nc1-c1nn2c(-c3ccsc3)nnc2s1,"[-0.049059, 0.020073, -0.082904, -0.052627, -0.257635, 0.050906, 0.134164, -0.212694, 0.065127, 0.206265, 0.018013, -0.130611, -0.192208, 0.126255, -0.221555, -0.27327, -0.289799, 0.159915, 0.069955, 0.15433, 0.32124, 0.133505, 0.163007, 0.139606]"
C1=CC2=NC3C(CCN(CC4N=CC=N4)C3C3CCCCC3)C2C=C1,"[-0.06033, -0.199363, 0.273652, -0.397086, 0.086597, -0.03601, -0.163813, -0.028574, -0.221302, -0.075706, 0.216913, -0.35575, 0.072633, 0.071206, -0.366622, 0.046166, -0.011338, -0.158573, -0.121014, -0.125697, -0.117648, -0.150831, -0.070141, -0.090992, -0.140428, 0.11037, 0.125288, 0.061495, 0.061248, 0.080047, 0.075247, 0.068193, 0.037453, 0.081995, 0.074276, 0.097267, 0.112784, 0.115933, 0.044995, 0.04571, 0.06545, 0.065182, 0.064394, 0.064003, 0.064321, 0.059594, 0.060191, 0.064339, 0.068836, 0.060197, 0.088505, 0.099805, 0.106934]"
O=C1N(C2C(=O)NC(=O)CC2)Cc2c1c(N)ccc2,"[-0.549269, 0.492343, -0.21342, 0.009099, 0.540303, -0.507285, -0.47201, 0.609141, -0.544235, -0.273726, -0.160109, -0.076546, 0.104392, -0.239094, 0.32926, -0.637113, -0.251698, -0.047671, -0.213833, 0.103874, 0.336534, 0.131795, 0.132967, 0.093242, 0.107149, 0.094836, 0.101782, 0.334553, 0.324581, 0.121556, 0.105467, 0.113135]"
CCCC(C)(NS(=O)(=O)c1ncn(C)c1Cl)C(=O)OC,"[-0.326839, -0.073062, -0.199305, 0.223053, -0.418087, -0.593535, 1.209678, -0.595337, -0.595081, -0.12227, -0.356096, 0.10521, 0.032861, -0.232147, 0.132411, -0.027648, 0.542202, -0.509523, -0.222906, -0.131687, 0.100001, 0.097667, 0.099151, 0.070604, 0.062765, 0.100707, 0.087128, 0.123846, 0.135229, 0.133834, 0.299645, 0.129079, 0.140138, 0.124773, 0.124199, 0.114313, 0.105626, 0.109405]"
Cc1csc(C(CN)N2CCc3ccccc3C2)n1,"[-0.390513, 0.278726, -0.310314, 0.034983, 0.155038, 0.033236, 0.02575, -0.679641, -0.211873, -0.028305, -0.187318, 0.067623, -0.156895, -0.109651, -0.110038, -0.152926, 0.040008, -0.06902, -0.388074, 0.128885, 0.125017, 0.127231, 0.165235, 0.084016, 0.067742, 0.045331, 0.281792, 0.262972, 0.070055, 0.054282, 0.093369, 0.087866, 0.106346, 0.102406, 0.102708, 0.108953, 0.061572, 0.083424]"
CCc1ncc(-c2nc(-c3ccccc3)cs2)c(=O)n1CC(N)=O,"[-0.306474, -0.184104, 0.386314, -0.41722, 0.142396, -0.178382, 0.17593, -0.381128, 0.184024, 0.044198, -0.128153, -0.095332, -0.104487, -0.096923, -0.136035, -0.275488, 0.071354, 0.470333, -0.527781, -0.132338, -0.161825, 0.61938, -0.673861, -0.587119, 0.109504, 0.100318, 0.108417, 0.110228, 0.113134, 0.106214, 0.110722, 0.106295, 0.103882, 0.105225, 0.108403, 0.166537, 0.130047, 0.125565, 0.353365, 0.334869]"
COC1C(C)=C(C)C(=O)N1C1CCCc2ccccc21,"[-0.131639, -0.264458, 0.223414, 0.040332, -0.34913, -0.046153, -0.335402, 0.471771, -0.533976, -0.295012, 0.126284, -0.175008, -0.110611, -0.167648, 0.073275, -0.158403, -0.108198, -0.11053, -0.136523, -0.004817, 0.106573, 0.085775, 0.081491, 0.055905, 0.123262, 0.121313, 0.124373, 0.123016, 0.124219, 0.115622, 0.056107, 0.083708, 0.089169, 0.071699, 0.064786, 0.086038, 0.076962, 0.101807, 0.099603, 0.102382, 0.098622]"
NCC(=O)N1CCCc2cc(Cl)cc(Br)c21,"[-0.656425, -0.068766, 0.474108, -0.537102, -0.210097, -0.007221, -0.137524, -0.160472, 0.075157, -0.219583, 0.173237, -0.130986, -0.214821, 0.065149, -0.089988, 0.087566, 0.286886, 0.285813, 0.095878, 0.096114, 0.068044, 0.0755, 0.08142, 0.091852, 0.09775, 0.100681, 0.132743, 0.14509]"
NCCC(O)c1nnc(C2CCCCC2C(=O)O)o1,"[-0.685566, 0.072993, -0.233514, 0.178869, -0.535336, 0.295974, -0.30128, -0.30517, 0.357811, -0.07529, -0.14153, -0.128388, -0.123119, -0.137716, -0.157484, 0.650564, -0.534424, -0.531884, -0.232796, 0.283683, 0.284057, 0.038315, 0.054631, 0.100939, 0.103395, 0.090375, 0.371243, 0.105325, 0.064118, 0.09996, 0.078904, 0.079004, 0.081206, 0.072389, 0.077945, 0.095565, 0.100278, 0.385954]"
Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1CCC#N,"[-0.39439, 0.268375, -0.2964, -0.145593, 0.474879, -0.467956, 0.136499, -0.151302, -0.112565, -0.092274, -0.196175, 0.182214, -0.247257, 0.466112, -0.486892, -0.206119, -0.098546, -0.166632, 0.337949, -0.48923, 0.146974, 0.145965, 0.149315, 0.298167, 0.131755, 0.107853, 0.107137, 0.136742, 0.101781, 0.09531, 0.135593, 0.128711]"
O=C([C@@H]1[C@]2(C)[C@H]([C@@H]3[C@H](O)C=C4[C@@](C)([C@H]3[C@H](O)C2)CC[C@H](O)C4)CC1)C,"[-0.492242, 0.543387, -0.15982, 0.1569, -0.384008, -0.038766, -0.107646, 0.239312, -0.554803, -0.278726, 0.085346, 0.126159, -0.382968, -0.095509, 0.2399, -0.561722, -0.27165, -0.166653, -0.213514, 0.263207, -0.590798, -0.251382, -0.155271, -0.145007, -0.476867, 0.084192, 0.114394, 0.121469, 0.109873, 0.059574, 0.065032, 0.051052, 0.357806, 0.106639, 0.109441, 0.110419, 0.113361, 0.061747, 0.024, 0.366573, 0.077354, 0.087672, 0.076132, 0.085417, 0.078054, 0.083673, 0.047752, 0.37171, 0.093559, 0.091345, 0.076255, 0.072411, 0.074896, 0.074508, 0.138922, 0.143474, 0.144434]"
Cc1ccc(-c2cc(C#N)c(NC(=O)C(C)C)o2)cc1,"[-0.376912, 0.16114, -0.157951, -0.120901, 0.01014, 0.170684, -0.249271, -0.147392, 0.305887, -0.465137, 0.373315, -0.437598, 0.574045, -0.518336, -0.016354, -0.354175, -0.350241, -0.187329, -0.121421, -0.161486, 0.120242, 0.119453, 0.118573, 0.114092, 0.102663, 0.167429, 0.337703, 0.080297, 0.119775, 0.109045, 0.118135, 0.111322, 0.114007, 0.109853, 0.113474, 0.113232]"
Brc1c2c(Sc3nnnn3C)ncnc2sc1,"[-0.047024, 0.065838, -0.099782, 0.2339, -0.023858, 0.169472, -0.287722, -0.073348, -0.152021, 0.15968, -0.250402, -0.381452, 0.27811, -0.383087, 0.191903, 0.119396, -0.20655, 0.133252, 0.147438, 0.130762, 0.094315, 0.181179]"
NCCC(O)(c1ccccc1)c1ccccc1Cl,"[-0.68656, 0.083601, -0.253398, 0.288513, -0.544195, 0.003205, -0.124819, -0.093811, -0.103597, -0.098644, -0.135231, -0.027065, -0.116358, -0.102216, -0.085608, -0.165173, 0.125167, -0.125525, 0.274342, 0.278094, 0.056133, 0.031397, 0.09443, 0.092272, 0.377792, 0.108931, 0.102613, 0.099599, 0.10313, 0.102399, 0.10425, 0.104607, 0.110691, 0.121035]"
Cc1cc(=O)oc(C=Cc2cccs2)c1C(=O)O,"[-0.390696, 0.266232, -0.377088, 0.60682, -0.542386, -0.241066, 0.327949, -0.218757, -0.04482, 0.015735, -0.138199, -0.115996, -0.173436, 0.076793, -0.29418, 0.682108, -0.56071, -0.534072, 0.139225, 0.130338, 0.137495, 0.156437, 0.129946, 0.118721, 0.132536, 0.132502, 0.156121, 0.422447]"
COc1ccc(CCN=C(N)[C@H](C)c2ccccc2)cc1OC,"[-0.13085, -0.211554, 0.136022, -0.201109, -0.174765, 0.109168, -0.186855, 0.040098, -0.52465, 0.422337, -0.674908, -0.058621, -0.347637, 0.091495, -0.152406, -0.094827, -0.111866, -0.094847, -0.140795, -0.288669, 0.145687, -0.187893, -0.132358, 0.089107, 0.090159, 0.092299, 0.123935, 0.109232, 0.083999, 0.087338, 0.046936, 0.048429, 0.313768, 0.325166, 0.084584, 0.110861, 0.119301, 0.109721, 0.105657, 0.10389, 0.102662, 0.103669, 0.097514, 0.12092, 0.095938, 0.107313, 0.097403]"
c1coc(CNc2ccnc(C3COCCN3C3CCC3)n2)c1,"[-0.195697, 0.014448, -0.16849, 0.180916, -0.047809, -0.384299, 0.417719, -0.300908, 0.156793, -0.426478, 0.381085, -0.004025, 0.021586, -0.306776, 0.048765, -0.066668, -0.255938, 0.12362, -0.206243, -0.129294, -0.188495, -0.502121, -0.243541, 0.140808, 0.114979, 0.10403, 0.102536, 0.294269, 0.13521, 0.092208, 0.062643, 0.074958, 0.047318, 0.052511, 0.071321, 0.064736, 0.074568, 0.042922, 0.079394, 0.079067, 0.069947, 0.068802, 0.077541, 0.08295, 0.149134]"
Cc1csc(C(C)NC2N=CN=C3N=CN=C23)n1,"[-0.38586, 0.281997, -0.29824, 0.041232, 0.13176, 0.151425, -0.374879, -0.461034, 0.209178, -0.358251, 0.255003, -0.335887, 0.35048, -0.43659, 0.304423, -0.393897, 0.161019, -0.405104, 0.129021, 0.129651, 0.126931, 0.167387, 0.083475, 0.117047, 0.12286, 0.124391, 0.25908, 0.08393, 0.096563, 0.122886]"
COc1ccc(Br)c2cnn(CCN)c12,"[-0.139227, -0.187234, 0.196308, -0.235398, -0.137287, 0.055498, -0.138083, -0.063995, -0.061382, -0.308311, 0.14054, -0.085281, 0.0483, -0.692827, -0.001744, 0.106122, 0.116465, 0.105958, 0.137145, 0.13016, 0.128694, 0.093457, 0.095715, 0.072242, 0.043918, 0.29087, 0.289376]"
O=C(O)c1nn(-c2ccccc2)cc1OC(F)F,"[-0.560016, 0.650354, -0.529314, -0.082783, -0.257925, 0.181212, 0.145192, -0.161672, -0.075209, -0.105099, -0.078749, -0.173455, -0.227911, 0.193735, -0.294461, 0.600444, -0.224267, -0.22485, 0.421503, 0.126361, 0.113549, 0.108046, 0.111934, 0.123908, 0.152363, 0.067108]"
Cc1cc2c(Cc3ccco3)n[nH]c(=O)c2c(=O)[nH]1,"[-0.41845, 0.359218, -0.323268, 0.110344, 0.147397, -0.260474, 0.229802, -0.266107, -0.202665, 0.014149, -0.159896, -0.199078, -0.210966, 0.517536, -0.55189, -0.252715, 0.55273, -0.55204, -0.380686, 0.144022, 0.143879, 0.144141, 0.123107, 0.122794, 0.126936, 0.150388, 0.140667, 0.115758, 0.309079, 0.326287]"
COc1cc2c(cc1OC)C1=NCN(CC3CCCO3)C(=O)C1=N2,"[-0.133032, -0.182093, 0.156074, -0.266884, 0.167152, -0.068122, -0.184167, 0.149409, -0.187433, -0.128704, 0.186979, -0.318551, 0.090586, -0.176535, -0.104148, 0.187517, -0.188898, -0.152645, 0.076214, -0.322267, 0.439054, -0.536936, 0.062569, -0.319096, 0.101144, 0.111743, 0.101406, 0.140886, 0.138489, 0.092698, 0.096402, 0.096926, 0.093886, 0.099465, 0.096002, 0.093102, 0.05488, 0.088035, 0.094083, 0.076467, 0.083004, 0.053537, 0.041801]"
CC(=O)c1cn(C2OCC(O)C(O)C2O)c(=O)[nH]c1=O,"[-0.465712, 0.543473, -0.513709, -0.30317, 0.126889, -0.20562, 0.22112, -0.285203, -0.01558, 0.139949, -0.557448, 0.142228, -0.533, 0.120915, -0.552696, 0.655471, -0.569164, -0.477755, 0.569854, -0.537836, 0.153402, 0.148193, 0.134486, 0.105919, 0.081741, 0.062277, 0.09555, 0.059173, 0.39256, 0.059095, 0.390249, 0.071789, 0.39007, 0.352492]"
CN(C)C(C(N)=O)c1ccc(OC(F)(F)F)cc1,"[-0.232649, -0.132159, -0.228816, -0.065456, 0.590179, -0.702407, -0.570745, 0.058531, -0.119108, -0.196633, 0.265156, -0.406168, 0.96224, -0.26539, -0.266202, -0.252623, -0.195207, -0.098914, 0.106568, 0.099747, 0.083162, 0.099261, 0.079495, 0.104345, 0.093119, 0.325374, 0.358753, 0.110833, 0.138606, 0.139964, 0.117144]"
Fc1ccc(Cn2c3nc(N4CCOCC4)cc(=O)n3cc2)cc1,"[-0.167607, 0.304343, -0.229114, -0.117088, 0.047843, -0.057413, -0.060914, 0.406568, -0.546411, 0.385748, -0.153687, -0.062869, 0.044243, -0.306853, 0.040024, -0.057213, -0.51771, 0.531419, -0.577096, -0.140157, -0.079784, -0.110626, -0.100593, -0.226156, 0.142484, 0.112803, 0.103813, 0.103324, 0.101283, 0.074197, 0.053016, 0.077132, 0.054014, 0.079229, 0.071449, 0.089457, 0.151008, 0.145501, 0.146798, 0.1027, 0.142894]"
CCn1c(C(C)NCc2ncoc2C(C)C)nc2ccccc12,"[-0.357361, 0.030691, -0.094312, 0.256786, 0.131331, -0.38595, -0.44519, -0.023332, 0.051563, -0.426842, 0.206887, -0.177804, 0.107418, 0.071227, -0.365544, -0.355661, -0.485244, 0.144781, -0.163073, -0.124656, -0.109723, -0.187466, 0.079187, 0.116248, 0.117485, 0.109558, 0.072946, 0.088365, 0.048959, 0.110861, 0.118956, 0.123263, 0.263442, 0.06832, 0.093594, 0.119105, 0.061505, 0.10849, 0.113156, 0.117457, 0.108487, 0.110833, 0.113146, 0.119561, 0.102328, 0.102852, 0.113368]"
S(=O)(=O)(c1ccc(C2=C3C(OC2=O)CCc2c3cccc2)cc1)C,"[1.137584, -0.598388, -0.600503, -0.111983, -0.081067, -0.120847, 0.11639, -0.161652, 0.019169, 0.160162, -0.320298, 0.562773, -0.511417, -0.181002, -0.16231, 0.08259, 0.006603, -0.11237, -0.104569, -0.076297, -0.156496, -0.123325, -0.078638, -0.526043, 0.124892, 0.115198, 0.081075, 0.100979, 0.099352, 0.094545, 0.098258, 0.10463, 0.111124, 0.108842, 0.114803, 0.126801, 0.124928, 0.185558, 0.175364, 0.175583]"
CCn1ncc(NC(=O)C2CCCCC2C(=O)O)c1C(N)=O,"[-0.359632, 0.000578, 0.152837, -0.287285, -0.116388, 0.164276, -0.402035, 0.543684, -0.522285, -0.119971, -0.141997, -0.125347, -0.121304, -0.133807, -0.131784, 0.659977, -0.56023, -0.544617, -0.161234, 0.594898, -0.680809, -0.576713, 0.125146, 0.122626, 0.107352, 0.103106, 0.071785, 0.142036, 0.278895, 0.091649, 0.081595, 0.0791, 0.069038, 0.07181, 0.072228, 0.073992, 0.083657, 0.081558, 0.103462, 0.419134, 0.334561, 0.356453]"
O=C(OCC)C(O)C1OC(C(O)(C)C)CCC1C,"[-0.520399, 0.546556, -0.29747, 0.126502, -0.366447, 0.058308, -0.521321, 0.122204, -0.307434, 0.113925, 0.38563, -0.601471, -0.437365, -0.432332, -0.189827, -0.139723, 0.011915, -0.356571, 0.066618, 0.067938, 0.118705, 0.11551, 0.115666, 0.079691, 0.373322, 0.059047, 0.048002, 0.37944, 0.115338, 0.116453, 0.119252, 0.121746, 0.118736, 0.115226, 0.074411, 0.078963, 0.074541, 0.069577, 0.068603, 0.101189, 0.104356, 0.102991]"
S(c1ccc([N+]([O-])=O)cc1)C1SC(C)C(O)C(O)C1O,"[-0.119878, 0.090774, -0.122129, -0.097166, 0.039159, 0.587127, -0.401476, -0.400086, -0.092653, -0.122474, -0.0725, -0.144358, 0.020676, -0.339346, 0.162818, -0.552741, 0.114411, -0.559855, 0.165159, -0.546462, 0.132068, 0.134117, 0.131412, 0.127201, 0.114434, 0.075605, 0.120473, 0.123084, 0.113011, 0.051483, 0.386497, 0.057392, 0.37748, 0.060805, 0.385938]"
O=S(=O)(O)CCCSc1nc2ccccc2o1,"[-0.584327, 1.29344, -0.600627, -0.605428, -0.323256, -0.10081, -0.141019, -0.034042, 0.339811, -0.43393, 0.134017, -0.15236, -0.106253, -0.095037, -0.186639, 0.180829, -0.203933, 0.389795, 0.156466, 0.153843, 0.088401, 0.100034, 0.127452, 0.110789, 0.129575, 0.111277, 0.112724, 0.13921]"
CC(C)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1,"[-0.363741, 0.110628, -0.365605, -0.065406, -0.031048, 0.386784, -0.648794, -0.499004, 0.069905, 0.205509, -0.234133, -0.12226, -0.131769, 1.337987, -0.818347, -0.695537, -0.66718, -0.146237, 0.114662, 0.11073, 0.105034, 0.065723, 0.118634, 0.110972, 0.108855, 0.356855, 0.36366, 0.154867, 0.160822, 0.460513, 0.446922]"
N#CCCCOc1cccnc1NS(=O)(=O)c1cccs1,"[-0.481297, 0.332652, -0.166533, -0.152764, 0.060713, -0.23001, 0.120311, -0.174381, -0.165941, 0.072969, -0.390802, 0.316201, -0.545959, 1.205313, -0.553764, -0.572791, -0.223358, -0.076742, -0.120422, -0.15803, 0.188846, 0.136306, 0.131008, 0.09972, 0.105452, 0.065845, 0.07017, 0.129003, 0.118492, 0.080599, 0.336587, 0.143336, 0.136749, 0.162524]"
O=C1CC=C(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)C=N1,"[-0.508274, 0.606708, -0.299705, 0.088373, -0.19847, 1.11061, -0.575651, -0.57058, -0.324176, -0.007992, -0.183967, 0.042359, -0.205728, 0.10905, -0.159319, -0.096224, -0.117481, -0.092844, -0.160889, -0.177339, -0.005499, 0.204927, -0.432146, 0.165832, 0.171572, 0.121908, 0.076051, 0.068884, 0.091322, 0.08559, 0.049569, 0.085404, 0.085789, 0.105088, 0.102133, 0.102341, 0.102002, 0.10763, 0.086288, 0.08209, 0.088087, 0.064069, 0.11261]"
COP(=O)(O)OCC1C=CC(n2ccc(N)nc2=O)O1,"[-0.090921, -0.440823, 1.480971, -0.816976, -0.690189, -0.46717, 0.034059, 0.18174, -0.146938, -0.191378, 0.299038, -0.185833, 0.114096, -0.365803, 0.532794, -0.641882, -0.653942, 0.645113, -0.650573, -0.35327, 0.113358, 0.108297, 0.108082, 0.45574, 0.093266, 0.088141, 0.066143, 0.143475, 0.153598, 0.070019, 0.118662, 0.161054, 0.368465, 0.359587]"
CC(C)(C)NCCSSCCNC(C)(C)C,"[-0.421901, 0.379508, -0.402792, -0.403107, -0.48647, 0.015725, -0.164377, -0.102069, -0.097539, -0.174212, 0.01983, -0.47318, 0.377992, -0.409499, -0.396425, -0.420119, 0.113909, 0.111256, 0.111002, 0.11371, 0.111928, 0.116007, 0.108824, 0.111686, 0.109266, 0.238505, 0.043245, 0.063578, 0.121097, 0.103662, 0.100078, 0.118843, 0.046836, 0.067834, 0.241806, 0.11182, 0.109525, 0.113483, 0.111271, 0.117201, 0.106615, 0.111025, 0.111228, 0.113393]"
CNC(c1ccc2c(c1)CC(C)O2)c1occc1C,"[-0.175471, -0.390958, 0.068625, 0.016775, -0.116632, -0.218131, 0.211208, -0.001451, -0.187883, -0.229075, 0.269521, -0.408886, -0.293437, 0.092153, -0.146895, 0.00906, -0.276641, 0.028416, -0.337261, 0.094524, 0.066011, 0.093801, 0.239455, 0.047258, 0.104056, 0.130056, 0.112253, 0.104332, 0.099188, 0.040846, 0.119402, 0.118217, 0.123437, 0.110499, 0.14252, 0.109634, 0.110051, 0.121424]"
C#CNc1nc(C)cc(-c2c(O)n(C)c3ccccc3c2=O)n1,"[-0.484484, 0.171969, -0.32454, 0.535896, -0.495003, 0.391826, -0.411001, -0.336473, 0.358377, -0.334877, 0.408713, -0.458583, -0.1062, -0.215697, 0.16803, -0.200565, -0.064372, -0.117549, -0.073526, -0.11161, 0.394112, -0.535604, -0.511964, 0.262638, 0.331462, 0.133439, 0.133034, 0.13576, 0.138617, 0.395651, 0.131422, 0.117283, 0.127061, 0.113179, 0.109954, 0.108157, 0.115466]"
Cc1cc(O)c2n(Cc3ccccc3Cl)nc[n+]2n1,"[-0.415356, 0.350059, -0.291045, 0.309373, -0.419547, 0.099536, 0.158573, -0.083695, 0.007768, -0.123401, -0.097842, -0.064674, -0.15895, 0.113206, -0.128398, -0.235122, 0.09521, 0.165952, -0.303221, 0.156117, 0.155037, 0.148326, 0.184797, 0.444371, 0.131873, 0.128965, 0.115544, 0.118418, 0.118064, 0.1349, 0.18516]"
OCc1c(CO)c(-c2cccc(Cl)c2)n2c1CCC2,"[-0.542734, 0.120071, -0.123466, -0.144512, 0.11904, -0.547188, 0.011716, 0.083115, -0.152039, -0.070656, -0.177979, 0.165323, -0.145969, -0.208887, -0.060577, 0.095414, -0.165229, -0.130837, -0.011342, 0.368196, 0.034238, 0.050994, 0.06424, 0.044815, 0.36453, 0.105137, 0.112075, 0.129087, 0.128735, 0.09102, 0.086738, 0.080966, 0.08179, 0.068345, 0.07583]"
COCCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cccs1,"[-0.133445, -0.253514, 0.037312, 0.006435, -0.417854, 0.538012, -0.556663, -0.19383, 0.088197, -0.142598, -0.069789, -0.105787, -0.084004, -0.090743, 0.481251, -0.55291, -0.169039, -0.21154, 0.087203, -0.035542, -0.154005, -0.108679, -0.18935, 0.064198, 0.078104, 0.079276, 0.102021, 0.051844, 0.056908, 0.086795, 0.073177, 0.28379, 0.099558, 0.116247, 0.107692, 0.110094, 0.111208, 0.094222, 0.123628, 0.104141, 0.076435, 0.135286, 0.124304, 0.151954]"
CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC3CC3)c12,"[-0.325984, -0.073751, -0.178497, 0.19856, -0.367803, 0.610629, -0.544989, -0.258136, 0.288093, -0.317032, 0.231793, -0.376517, -0.328266, 0.25031, -0.213665, -0.079191, 0.517438, -0.561572, -0.419447, 0.152316, -0.263751, -0.262521, -0.202567, 0.099512, 0.100094, 0.101246, 0.067664, 0.069156, 0.105403, 0.098288, 0.146912, 0.142166, 0.124406, 0.128005, 0.127183, 0.130269, 0.120301, 0.109067, 0.282234, 0.090056, 0.11962, 0.119849, 0.121023, 0.122097]"
Cc1c(CCC(=O)O)nnn1CC(=O)NC(C)c1ccccc1,"[-0.381687, 0.105231, 0.062691, -0.134741, -0.278443, 0.704324, -0.566482, -0.55835, -0.281185, -0.166229, 0.093402, -0.169968, 0.550133, -0.58722, -0.425952, 0.167117, -0.388941, 0.048849, -0.147674, -0.089995, -0.108474, -0.088296, -0.143501, 0.140022, 0.135626, 0.135672, 0.102514, 0.096442, 0.131752, 0.125422, 0.419113, 0.129627, 0.129572, 0.302677, 0.048068, 0.124727, 0.119583, 0.116616, 0.108341, 0.105626, 0.106014, 0.104025, 0.103955]"
COC(=O)C1=C2CC(c3ccc(OC)cc3)N(C)CC2(C)OC1=O,"[-0.128108, -0.246937, 0.614693, -0.517079, -0.29149, 0.127502, -0.223837, 0.083975, 0.022092, -0.099167, -0.243132, 0.261539, -0.219278, -0.131315, -0.212484, -0.123107, -0.175752, -0.228118, -0.11487, 0.280275, -0.410572, -0.336398, 0.594996, -0.512388, 0.104354, 0.107359, 0.110368, 0.111095, 0.122335, 0.044123, 0.105271, 0.121494, 0.110582, 0.095584, 0.095627, 0.127439, 0.108861, 0.104583, 0.098851, 0.084668, 0.100061, 0.075472, 0.134342, 0.126658, 0.139837]"
CC1(C)CCC(CNC(=O)C(NS(C)(=O)=O)C(C)(C)C)CC1,"[-0.392458, 0.228055, -0.389556, -0.175919, -0.154982, 0.00393, -0.004573, -0.417915, 0.498754, -0.561364, -0.00624, -0.549154, 1.26547, -0.539317, -0.603661, -0.60716, 0.240438, -0.391784, -0.384507, -0.392771, -0.151727, -0.177056, 0.104295, 0.106701, 0.104374, 0.101085, 0.106596, 0.103487, 0.077855, 0.069225, 0.071337, 0.071588, 0.053973, 0.06732, 0.074385, 0.286334, 0.084438, 0.311862, 0.1874, 0.188835, 0.184387, 0.112062, 0.117207, 0.114577, 0.110475, 0.107802, 0.112581, 0.109303, 0.109209, 0.118582, 0.073946, 0.07268, 0.073222, 0.076374]"
O(c1ccc(NN=C(c2nc(-c3ccccc3)nnc2)C)cc1)C,"[-0.218482, 0.242785, -0.191163, -0.156898, 0.16352, -0.185339, -0.195938, 0.160145, 0.184512, -0.366471, 0.331326, -0.002901, -0.107673, -0.09943, -0.081401, -0.098379, -0.100952, -0.263821, -0.137342, -0.033565, -0.396313, -0.177249, -0.221825, -0.130446, 0.131419, 0.119198, 0.258791, 0.105177, 0.107563, 0.104482, 0.109969, 0.100799, 0.109972, 0.129471, 0.132176, 0.133804, 0.123445, 0.118047, 0.109873, 0.094953, 0.094163]"
N#CCCC(C#N)CNCC1CN(C2CC2)CCO1,"[-0.468346, 0.326398, -0.169334, -0.137904, -0.032208, 0.282297, -0.438098, -0.004803, -0.438385, -0.039599, 0.140504, -0.114002, -0.213616, 0.082096, -0.254298, -0.259533, -0.077162, 0.033095, -0.318023, 0.1414, 0.13381, 0.107479, 0.101248, 0.110753, 0.067245, 0.073508, 0.24126, 0.082374, 0.076591, 0.030002, 0.07645, 0.075208, 0.048247, 0.116339, 0.112795, 0.11605, 0.111819, 0.083145, 0.06857, 0.05173, 0.074898]"
CCC(C)NS(=O)(=O)c1cnn(C(C)C(C)C)c1N,"[-0.32293, -0.127257, 0.226212, -0.399823, -0.587708, 1.21659, -0.591969, -0.624627, -0.386931, 0.025493, -0.306961, 0.015166, 0.124424, -0.383394, 0.067618, -0.355817, -0.364945, 0.353485, -0.651405, 0.101678, 0.098054, 0.101087, 0.072409, 0.070959, 0.057061, 0.112284, 0.114845, 0.116735, 0.31466, 0.128352, 0.060584, 0.121564, 0.122161, 0.117368, 0.060299, 0.109971, 0.105006, 0.104314, 0.10019, 0.112075, 0.104431, 0.342824, 0.325869]"
COC(=O)c1ccccc1N(C)c1nc(C)cc(C)n1,"[-0.127249, -0.258961, 0.590075, -0.509085, -0.124583, -0.094861, -0.096532, -0.076028, -0.156392, 0.167198, -0.184442, -0.205221, 0.491426, -0.503652, 0.383846, -0.40402, -0.374614, 0.382792, -0.406725, -0.504946, 0.112183, 0.104175, 0.107046, 0.112726, 0.1098, 0.108498, 0.128327, 0.110716, 0.113591, 0.092715, 0.129361, 0.130049, 0.129529, 0.134276, 0.130175, 0.130594, 0.128212]"
CCOC(=O)C(N)c1c(NC(=O)OC(C)(C)C)cnn1C,"[-0.374591, 0.128621, -0.291985, 0.560851, -0.513776, 0.057856, -0.66487, -0.055043, 0.101371, -0.445467, 0.730559, -0.561748, -0.382069, 0.456254, -0.423529, -0.439361, -0.439488, -0.128207, -0.330851, 0.195973, -0.242287, 0.115742, 0.117584, 0.122009, 0.067494, 0.074936, 0.073824, 0.285066, 0.297455, 0.307407, 0.120941, 0.121096, 0.121518, 0.12277, 0.127742, 0.125314, 0.125837, 0.127249, 0.122996, 0.133207, 0.129314, 0.106656, 0.11563]"
c1ccc(C(Cn2cnnc2)N2CCOCC2)nc1,"[-0.148906, -0.029921, -0.17644, 0.200056, 0.023696, -0.077849, -0.010152, 0.062062, -0.278177, -0.278681, 0.073295, -0.222673, -0.07758, 0.041918, -0.297231, 0.045308, -0.081733, -0.376397, 0.106331, 0.119263, 0.111079, 0.116673, 0.056304, 0.096817, 0.101667, 0.134495, 0.134052, 0.081208, 0.062628, 0.076369, 0.050532, 0.077182, 0.049902, 0.065024, 0.080874, 0.089006]"
CC(C)CC(NS(=O)(=O)c1cncc(N)c1)C(=O)O,"[-0.371611, 0.130316, -0.370157, -0.2098, 0.055204, -0.557076, 1.170723, -0.575091, -0.565485, -0.132336, 0.051938, -0.300253, -0.017316, 0.265977, -0.657053, -0.169141, 0.639172, -0.542173, -0.543756, 0.103814, 0.106072, 0.110854, 0.046205, 0.104296, 0.103059, 0.108466, 0.09134, 0.083222, 0.091908, 0.319955, 0.093389, 0.102723, 0.329852, 0.334068, 0.136888, 0.431805]"
O=C1O[C@@](CCn2c(=O)[nH]c(=O)c(C)c2)(CC)CC1=C,"[-0.523968, 0.567652, -0.317859, 0.303318, -0.251327, -0.014114, -0.130598, 0.632088, -0.583724, -0.493177, 0.536775, -0.547623, -0.086178, -0.343312, -0.001373, -0.171469, -0.318734, -0.2623, 0.011701, -0.277596, 0.105422, 0.10305, 0.084826, 0.097955, 0.354998, 0.120526, 0.12112, 0.119921, 0.129635, 0.093127, 0.085061, 0.111277, 0.105337, 0.100423, 0.121359, 0.117093, 0.147803, 0.152884]"
c1cc(CSc2nccs2)c2c(c1)OCCO2,"[-0.108182, -0.165235, 0.019737, -0.154408, -0.047496, 0.123116, -0.357633, 0.038814, -0.240774, 0.065895, 0.088186, 0.146541, -0.196108, -0.240895, 0.014217, 0.017291, -0.226599, 0.109241, 0.113956, 0.118947, 0.118769, 0.116995, 0.165337, 0.131563, 0.077943, 0.096271, 0.097244, 0.077267]"
S1(=O)(=O)N=C(N[C@H](c2ccccc2)C)OC(C)(C)C1(C)C,"[1.17063, -0.583056, -0.564861, -0.695528, 0.628986, -0.44966, 0.182117, 0.043072, -0.148773, -0.08784, -0.102746, -0.091279, -0.142654, -0.393575, -0.326332, 0.361085, -0.411986, -0.444973, -0.014024, -0.380112, -0.368245, 0.308364, 0.061742, 0.108999, 0.105024, 0.103952, 0.106502, 0.108654, 0.115478, 0.121914, 0.117752, 0.127631, 0.129432, 0.135923, 0.129092, 0.138823, 0.135917, 0.131169, 0.121805, 0.129273, 0.123888, 0.126211, 0.13221]"
CC(=O)OC12CCCCCC1C1(O)C(O)CCCC21,"[-0.500079, 0.686281, -0.54498, -0.337948, 0.267307, -0.224081, -0.103312, -0.13113, -0.117744, -0.138376, -0.133193, 0.259353, -0.591167, 0.175587, -0.555684, -0.205097, -0.118511, -0.129814, -0.131289, 0.154657, 0.160421, 0.148463, 0.093685, 0.086619, 0.063237, 0.067398, 0.066716, 0.062105, 0.060132, 0.062398, 0.079897, 0.060554, 0.089394, 0.374819, 0.030403, 0.370088, 0.082873, 0.079438, 0.071232, 0.071669, 0.067762, 0.07527, 0.094649]"
CCC(N)C(Sc1cnn(C)c1)c1ccccc1Br,"[-0.322302, -0.14104, 0.189257, -0.700476, -0.053667, -0.147909, -0.063469, -0.038149, -0.345318, 0.229339, -0.253796, -0.113431, 0.037649, -0.117315, -0.090407, -0.079089, -0.140955, 0.070386, -0.121263, 0.091207, 0.099889, 0.100228, 0.069005, 0.072725, 0.04569, 0.281168, 0.287099, 0.083962, 0.12636, 0.118036, 0.128988, 0.128344, 0.127268, 0.107588, 0.107557, 0.107181, 0.119661]"
s1c(NC(=O)c2ncccc2NC(=O)CC2OC2(C)C)ncc1,"[0.064465, 0.316947, -0.392076, 0.507574, -0.491477, 0.006085, -0.313587, 0.08243, -0.106744, -0.135305, 0.197024, -0.430806, 0.595565, -0.545591, -0.313608, 0.081086, -0.348304, 0.325348, -0.417134, -0.410839, -0.418503, 0.047168, -0.252562, 0.324513, 0.095367, 0.130632, 0.14113, 0.311621, 0.136649, 0.107099, 0.08112, 0.125531, 0.122537, 0.128846, 0.120125, 0.13027, 0.119067, 0.114175, 0.164163]"
Cc1cc(C)n(C2=NS(=O)(=O)c3ccccc32)n1,"[-0.392398, 0.288892, -0.365034, 0.237782, -0.395703, 0.053004, 0.356674, -0.530977, 1.166373, -0.546126, -0.546098, -0.127373, -0.067493, -0.070323, -0.074995, -0.081188, -0.01687, -0.349561, 0.13564, 0.135397, 0.135052, 0.167441, 0.138749, 0.139333, 0.139062, 0.126044, 0.118147, 0.117258, 0.10929]"
CC(C)(Cc1ccccc1Cl)Nc1nn2c(=O)ccnc2s1,"[-0.422516, 0.368145, -0.420121, -0.251213, 0.060116, -0.131263, -0.104173, -0.0782, -0.161666, 0.098899, -0.116568, -0.404668, 0.314608, -0.366244, 0.018477, 0.501361, -0.545254, -0.341102, 0.147091, -0.434271, 0.262673, 0.017305, 0.115694, 0.125269, 0.12474, 0.127679, 0.125833, 0.116653, 0.096784, 0.109797, 0.116907, 0.109558, 0.114031, 0.127151, 0.327698, 0.151814, 0.098976]"
S(=O)(=O)(c1ccc(NO)cc1)c1sc(N)nc1,"[1.060979, -0.571021, -0.577316, -0.134456, -0.064546, -0.188149, 0.214832, -0.221144, -0.412155, -0.190486, -0.06646, -0.27827, 0.032001, 0.402376, -0.634755, -0.449791, 0.08365, 0.119428, 0.120479, 0.267009, 0.372786, 0.128267, 0.122072, 0.368296, 0.362827, 0.133545]"
O=C1C[C@@H](C(=O)O)SC(=NNC(=O)c2ccc(F)cc2)N1,"[-0.540628, 0.592775, -0.28659, -0.114069, 0.665732, -0.502266, -0.518496, -0.104055, 0.277986, -0.240549, -0.260877, 0.509545, -0.522215, -0.077078, -0.077118, -0.227954, 0.316246, -0.162391, -0.222024, -0.058202, -0.415488, 0.145372, 0.147106, 0.142335, 0.409667, 0.247851, 0.11294, 0.147551, 0.145348, 0.124556, 0.344989]"
Cc1nccn1CC1CCc2[nH]c3ccccc3c2C1=O,"[-0.416531, 0.326431, -0.484125, -0.055585, -0.149106, -0.030803, -0.045046, -0.111391, -0.14153, -0.195871, 0.234402, -0.325072, 0.158944, -0.198211, -0.103784, -0.121637, -0.128766, 0.014292, -0.247176, 0.431298, -0.491327, 0.125388, 0.149203, 0.132819, 0.115221, 0.127563, 0.088337, 0.092621, 0.090487, 0.087151, 0.081252, 0.107818, 0.107171, 0.335172, 0.12094, 0.10458, 0.103992, 0.110878]"
Cn1c(=O)n(C)c2cc(-c3nc4ccccc4c(=O)[nH]3)ccc12,"[-0.196544, -0.116292, 0.535872, -0.578536, -0.130004, -0.199566, 0.091571, -0.192482, -0.019041, 0.391854, -0.484154, 0.242107, -0.169731, -0.06124, -0.111553, -0.075299, -0.141508, 0.547433, -0.563605, -0.407374, -0.13861, -0.173467, 0.095029, 0.113097, 0.128624, 0.109359, 0.126085, 0.109627, 0.116845, 0.12785, 0.123372, 0.110308, 0.112099, 0.112226, 0.323578, 0.116788, 0.125282]"
CCOC(=O)C1C(=O)c2cccc(Cl)c2C1=O,"[-0.366389, 0.120943, -0.28371, 0.627677, -0.534648, -0.373022, 0.456551, -0.427635, -0.029305, -0.082267, -0.040569, -0.126731, 0.162238, -0.084013, -0.111655, 0.462357, -0.424014, 0.117536, 0.118325, 0.117518, 0.071691, 0.071715, 0.171377, 0.126812, 0.123602, 0.135615]"
CN1Cc2oc(Br)cc2C2CCCCC12,"[-0.231567, -0.210789, -0.095687, 0.154581, -0.192094, 0.183317, -0.089458, -0.283879, -0.048409, -0.029934, -0.148835, -0.126636, -0.121752, -0.177899, 0.08731, 0.10759, 0.084514, 0.100526, 0.075912, 0.096552, 0.167686, 0.067822, 0.074684, 0.080841, 0.070598, 0.067644, 0.070928, 0.070207, 0.080784, 0.08037, 0.035075]"
S(=O)(=O)(N1C(SCc2cc(C)ccc2)=NCC1)CCC,"[1.178162, -0.564333, -0.57541, -0.340949, 0.300713, -0.078106, -0.170291, 0.112415, -0.217798, 0.166647, -0.374713, -0.167587, -0.087259, -0.161977, -0.446474, 0.01071, -0.018297, -0.316672, -0.05017, -0.324507, 0.114842, 0.113791, 0.114873, 0.116662, 0.11808, 0.119718, 0.11015, 0.104202, 0.11346, 0.080884, 0.081962, 0.077829, 0.089216, 0.146495, 0.139316, 0.080839, 0.081715, 0.105283, 0.110505, 0.106074]"
Cn1ncc(Cn2ccnc2C(O)c2ccccc2)c1C(F)(F)F,"[-0.261948, 0.235029, -0.29931, -0.055344, -0.012473, -0.046617, -0.005353, -0.1302, -0.049018, -0.423393, 0.185537, 0.144367, -0.54437, 0.036857, -0.137682, -0.093345, -0.100723, -0.090458, -0.129842, -0.192295, 0.763457, -0.240271, -0.241736, -0.252914, 0.141495, 0.128081, 0.126453, 0.125634, 0.097065, 0.109893, 0.131522, 0.117984, 0.071771, 0.368275, 0.108447, 0.103848, 0.103701, 0.1064, 0.101476]"
CSc1cscc1S(=O)(=O)c1ccccc1,"[-0.348971, -0.036837, 0.04032, -0.223651, 0.175469, -0.16544, -0.150013, 1.060573, -0.57717, -0.590903, -0.105076, -0.080261, -0.086216, -0.068557, -0.089302, -0.080051, 0.131805, 0.127883, 0.151277, 0.168894, 0.174785, 0.119223, 0.115158, 0.109378, 0.113017, 0.114669]"
S=C(NN=C([C@@]1(C)OC(=O)[C@]2(C(=O)OC(C)(C)C2)C1)C)N,"[-0.573616, 0.470625, -0.241821, -0.201911, 0.199073, 0.287021, -0.423268, -0.302855, 0.583072, -0.497017, -0.077583, 0.57983, -0.509025, -0.307479, 0.398143, -0.430545, -0.435667, -0.256442, -0.25557, -0.411486, -0.639981, 0.292292, 0.132933, 0.134764, 0.12908, 0.132413, 0.1265, 0.128659, 0.13053, 0.125219, 0.12663, 0.119735, 0.122167, 0.106181, 0.125661, 0.135852, 0.144506, 0.139176, 0.342008, 0.352197]"
CC(C)NCc1cc(F)c(-n2ccnc2)c(F)c1,"[-0.402972, 0.250803, -0.385949, -0.461169, -0.018595, 0.14934, -0.287599, 0.261491, -0.133035, -0.08183, 0.004959, -0.119011, -0.041389, -0.400474, 0.097223, 0.261947, -0.135619, -0.300782, 0.112552, 0.107469, 0.107841, 0.032887, 0.106659, 0.110633, 0.114682, 0.241316, 0.052471, 0.081924, 0.146633, 0.137081, 0.120588, 0.119734, 0.150193]"
COC(=O)C(C)(O)Cn1cc(Br)ccc1=O,"[-0.124267, -0.238751, 0.518342, -0.516303, 0.249124, -0.436215, -0.536932, -0.106982, -0.051598, -0.015075, 0.014692, -0.126254, -0.057306, -0.243394, 0.4957, -0.570531, 0.114331, 0.106189, 0.110101, 0.132722, 0.138059, 0.134622, 0.380511, 0.121624, 0.106729, 0.124057, 0.131531, 0.145277]"
Cc1cccc(NC(=O)CSc2noc(-c3cccnc3)n2)c1C,"[-0.370332, 0.107281, -0.187883, -0.093262, -0.207105, 0.186875, -0.412177, 0.571708, -0.523312, -0.296691, 0.031654, 0.256, -0.255116, -0.081054, 0.380342, -0.057626, -0.047161, -0.136649, 0.11072, -0.328819, 0.100698, -0.451861, -0.001357, -0.358532, 0.119424, 0.115454, 0.116561, 0.102658, 0.105231, 0.126673, 0.255199, 0.16312, 0.14958, 0.123469, 0.130248, 0.096743, 0.100085, 0.118818, 0.125351, 0.115045]"
O=C1NC(=O)C(c2ccc(-c3ccccc3)cc2)(CC)C(=O)N1,"[-0.567529, 0.716737, -0.499886, 0.566666, -0.501239, -0.145196, 0.072755, -0.142058, -0.127456, 0.063581, 0.059343, -0.142826, -0.094788, -0.10353, -0.096099, -0.143108, -0.127912, -0.125975, -0.096124, -0.326711, 0.566039, -0.485441, -0.513093, 0.356194, 0.113137, 0.110432, 0.10662, 0.105496, 0.103329, 0.104127, 0.108713, 0.109421, 0.117743, 0.087065, 0.092798, 0.107154, 0.100612, 0.108219, 0.362792]"
Cc1cc(C)c(C)c(-c2nc(=O)[nH]c(C)c2C(=O)O)c1C,"[-0.368992, 0.095946, -0.236459, 0.097595, -0.369879, 0.057479, -0.363013, -0.115666, 0.336925, -0.539901, 0.696765, -0.62895, -0.38784, 0.398194, -0.430834, -0.327342, 0.692721, -0.553984, -0.545992, 0.06984, -0.368751, 0.118603, 0.120063, 0.11749, 0.110136, 0.117647, 0.117861, 0.120657, 0.110352, 0.122609, 0.122865, 0.350593, 0.160682, 0.14835, 0.163159, 0.435029, 0.117486, 0.121376, 0.117179]"
O=S(=O)(CC1CCCN1)c1cc(Cl)ccc1Cl,"[-0.582393, 1.099014, -0.570552, -0.3624, 0.180568, -0.193353, -0.140638, 0.014959, -0.460302, -0.147849, -0.131422, 0.152574, -0.118141, -0.111541, -0.129289, 0.144119, -0.075901, 0.148903, 0.151519, 0.051671, 0.074639, 0.069496, 0.072749, 0.071072, 0.047492, 0.067677, 0.252064, 0.144018, 0.142564, 0.138682]"
OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1Cl,"[-0.544541, 0.343575, -0.222597, -0.06456, 0.00477, -0.218356, -0.032374, -0.14337, -0.144241, -0.031896, 0.024518, -0.116596, -0.099846, -0.10425, -0.091548, -0.133201, -0.053883, -0.116711, -0.101579, -0.079549, -0.156665, 0.115285, -0.093884, 0.381095, 0.095564, 0.074735, 0.057429, 0.070833, 0.06635, 0.072028, 0.066979, 0.074408, 0.072334, 0.057495, 0.110403, 0.104888, 0.102468, 0.101995, 0.100789, 0.112649, 0.107379, 0.106753, 0.124926]"
CC(O)(CCl)CCOP(=O)(O)OP(=O)(O)O,"[-0.426381, 0.388574, -0.602949, -0.1466, -0.192596, -0.269484, 0.121566, -0.491065, 1.573162, -0.814488, -0.686018, -0.681561, 1.639789, -0.850178, -0.706844, -0.668079, 0.129531, 0.131135, 0.12712, 0.398274, 0.120634, 0.126116, 0.111087, 0.111163, 0.079344, 0.080565, 0.461989, 0.484431, 0.451764]"
CSc1cc2n(c1C(=O)c1ccc(F)cc1)CCC2C(=O)O,"[-0.345316, -0.061264, -0.009315, -0.285717, 0.141938, 0.00486, -0.064745, 0.387042, -0.486061, -0.04558, -0.07869, -0.22937, 0.315877, -0.167544, -0.233099, -0.069352, -0.016458, -0.149538, -0.152363, 0.672722, -0.550931, -0.555369, 0.118711, 0.145066, 0.132402, 0.146444, 0.110813, 0.142234, 0.143615, 0.117149, 0.088656, 0.089117, 0.096843, 0.100805, 0.121626, 0.424792]"
O=c1cc(O)[nH]c(SCc2c(F)c(F)c(F)c(F)c2F)n1,"[-0.573864, 0.613138, -0.52194, 0.520812, -0.490722, -0.387388, 0.375315, -0.07874, -0.141226, -0.100336, 0.159145, -0.101689, 0.067831, -0.093271, 0.110388, -0.089154, 0.071461, -0.094672, 0.156934, -0.102415, -0.512942, 0.176673, 0.429395, 0.346025, 0.128998, 0.132246]"
c1cncc([C@H]2N3CCCC[C@H]3[C@@H]3c4[nH]c5ccccc5c4CCN23)c1,"[-0.140871, 0.081931, -0.343357, 0.040895, -0.009893, 0.156347, -0.273272, -0.016902, -0.140404, -0.112764, -0.178729, 0.083021, 0.035326, 0.099595, -0.340562, 0.169182, -0.20615, -0.112599, -0.137507, -0.134824, -0.037879, -0.082173, -0.148974, -0.022096, -0.26259, -0.073876, 0.117133, 0.086112, 0.08864, 0.044953, 0.065697, 0.041586, 0.073508, 0.076672, 0.06631, 0.067718, 0.079129, 0.07282, 0.040336, 0.054009, 0.311771, 0.120404, 0.097916, 0.099138, 0.10552, 0.094307, 0.08219, 0.069594, 0.052513, 0.10115]"
COc1cc(C)c(Cl)c(C)c1C(C)(N)CCO,"[-0.137063, -0.175158, 0.221782, -0.308057, 0.127689, -0.369718, -0.004368, -0.122702, 0.089148, -0.36411, -0.135414, 0.345251, -0.401713, -0.753756, -0.261433, 0.139753, -0.561951, 0.099288, 0.099719, 0.111066, 0.125348, 0.12078, 0.119089, 0.124896, 0.110025, 0.116452, 0.1255, 0.105837, 0.118429, 0.117274, 0.275792, 0.286994, 0.086262, 0.088668, 0.033121, 0.03861, 0.368673]"
O=C(OCc1ccccc1)NCC(=O)NCC(=O)NO,"[-0.601972, 0.713557, -0.316126, 0.040922, 0.070275, -0.142823, -0.096587, -0.107311, -0.093221, -0.155062, -0.449438, -0.106693, 0.539879, -0.553607, -0.396717, -0.099766, 0.502047, -0.544655, -0.256139, -0.399272, 0.079741, 0.081164, 0.111243, 0.105718, 0.104266, 0.103983, 0.109755, 0.312574, 0.113767, 0.113944, 0.319371, 0.122769, 0.10501, 0.286084, 0.383322]"
Cc1nc2sc3c(c2c(=O)n1C(C)C)C(C(=O)O)CCC3,"[-0.432531, 0.436881, -0.47572, 0.181727, 0.003811, -0.005576, 0.02907, -0.209086, 0.489445, -0.540131, -0.200407, 0.220471, -0.394997, -0.391207, -0.140732, 0.675099, -0.577185, -0.532121, -0.140526, -0.1182, -0.146364, 0.1495, 0.145902, 0.134682, 0.070792, 0.12216, 0.111468, 0.122722, 0.111248, 0.121397, 0.124987, 0.117832, 0.418588, 0.08679, 0.087729, 0.076999, 0.083466, 0.0936, 0.088415]"
NC(CO)c1ccc(F)cc1I,"[-0.707283, 0.145722, 0.071048, -0.544523, -0.009776, -0.097517, -0.223471, 0.315664, -0.160788, -0.26262, 0.049764, -0.082542, 0.292549, 0.272939, 0.04455, 0.056446, 0.062596, 0.370791, 0.113171, 0.144911, 0.14837]"
CC(CC(C)(C)O)NCc1ccc2sccc2c1,"[-0.405118, 0.222562, -0.28401, 0.434717, -0.412014, -0.439889, -0.60014, -0.468244, -0.018348, 0.073688, -0.13928, -0.130774, 0.000872, 0.0185, -0.164004, -0.17321, 0.067481, -0.193589, 0.109882, 0.109602, 0.107079, 0.036279, 0.091729, 0.085313, 0.121221, 0.121864, 0.113927, 0.1209, 0.115386, 0.120375, 0.372598, 0.233969, 0.055148, 0.062581, 0.109095, 0.119559, 0.151912, 0.135599, 0.116778]"
O=C(OC)c1cc(Oc2nc[nH]c(=O)c2CCC(=O)C)ccc1,"[-0.527558, 0.569606, -0.25134, -0.123362, -0.04444, -0.193713, 0.262248, -0.237471, 0.401455, -0.482118, 0.291186, -0.381418, 0.525492, -0.567431, -0.238287, -0.104011, -0.271496, 0.57793, -0.49265, -0.482997, -0.172077, -0.066937, -0.1113, 0.102945, 0.109759, 0.103914, 0.145354, 0.10354, 0.341352, 0.089242, 0.090547, 0.116447, 0.116147, 0.144076, 0.136461, 0.150375, 0.141219, 0.112938, 0.116372]"
CC1(C)CN(CC(O)COCc2ccccc2)C1(C)C,"[-0.375828, 0.159458, -0.378672, -0.091616, -0.229634, -0.084415, 0.200494, -0.603231, -0.014745, -0.306608, 0.019514, 0.057393, -0.144989, -0.092357, -0.097641, -0.093934, -0.133467, 0.249551, -0.407615, -0.399661, 0.099788, 0.104399, 0.105823, 0.102877, 0.108152, 0.106778, 0.064667, 0.055795, 0.080131, 0.053885, 0.037225, 0.382089, 0.068385, 0.065353, 0.075578, 0.061008, 0.106061, 0.105377, 0.10232, 0.10505, 0.108708, 0.111314, 0.122733, 0.114468, 0.102545, 0.109499, 0.107997]"
Cc1nc(-c2cccc(OC(C)C)c2)ccc1CO,"[-0.403266, 0.267854, -0.411478, 0.211912, 0.056737, -0.174027, -0.065294, -0.250976, 0.277225, -0.278854, 0.289812, -0.407517, -0.399817, -0.260596, -0.194077, -0.074286, -0.038553, 0.09344, -0.548342, 0.124377, 0.129245, 0.124434, 0.106222, 0.106055, 0.120598, 0.032914, 0.122894, 0.121882, 0.111732, 0.117245, 0.116991, 0.119656, 0.127979, 0.118733, 0.111643, 0.055716, 0.055467, 0.386321]"
Cc1nc(SCC(=O)N2CCCC2(C)C)c(C#N)c(C)c1C,"[-0.404535, 0.287565, -0.391421, 0.177484, -0.035083, -0.2807, 0.529329, -0.541368, -0.213466, -0.018332, -0.135998, -0.198867, 0.327827, -0.420335, -0.422864, -0.116529, 0.293031, -0.44478, 0.144615, -0.373047, -0.020542, -0.352358, 0.132125, 0.132487, 0.133354, 0.132511, 0.129484, 0.071802, 0.063548, 0.076861, 0.085416, 0.08622, 0.093758, 0.123639, 0.11742, 0.111456, 0.118021, 0.123803, 0.114641, 0.131446, 0.136335, 0.13368, 0.120539, 0.120353, 0.121474]"
CN1C(C(=O)NCC2CC2)CC2CN(Cc3ccsc3)CC12,"[-0.226143, -0.21616, -0.009205, 0.517687, -0.631254, -0.403294, 0.024026, -0.031412, -0.246518, -0.245244, -0.19689, -0.032025, -0.074485, -0.220233, -0.060999, 0.083257, -0.178656, -0.196606, 0.072078, -0.244616, -0.079198, 0.076961, 0.08038, 0.105654, 0.1054, 0.089416, 0.271962, 0.069107, 0.079097, 0.086638, 0.112767, 0.115487, 0.113449, 0.11378, 0.091948, 0.096858, 0.070946, 0.08281, 0.062079, 0.060165, 0.077875, 0.130377, 0.161036, 0.158827, 0.066476, 0.065694, 0.050699]"
CC(O)(C(=O)O)c1ccc(Br)s1,"[-0.397263, 0.246663, -0.557182, 0.590368, -0.537066, -0.51028, -0.066752, -0.129469, -0.163588, 0.011588, -0.054743, 0.066481, 0.13752, 0.140269, 0.127138, 0.385443, 0.429732, 0.137356, 0.143784]"
CC(C)(C)C(CO)NCc1coc(-c2cccs2)n1,"[-0.389037, 0.226247, -0.382349, -0.378762, 0.067001, 0.061167, -0.52643, -0.421938, -0.027471, 0.147766, -0.069411, -0.168746, 0.359267, -0.088892, -0.127877, -0.115727, -0.183561, 0.109213, -0.468966, 0.104179, 0.099887, 0.108966, 0.09477, 0.102299, 0.103249, 0.101743, 0.104156, 0.10676, 0.052769, 0.038471, 0.0467, 0.369511, 0.239711, 0.09091, 0.057328, 0.137573, 0.132702, 0.130868, 0.155955]"
O(c1ccc(Cc2ccc(OC(=N)N)cc2)cc1)C(=N)N,"[-0.308474, 0.262353, -0.204983, -0.125339, 0.095786, -0.209945, 0.096575, -0.141154, -0.19691, 0.267107, -0.310065, 0.704085, -0.822905, -0.757007, -0.209796, -0.124804, -0.139272, -0.194039, 0.706035, -0.832731, -0.759085, 0.133005, 0.104001, 0.095443, 0.094844, 0.110253, 0.131188, 0.33776, 0.344699, 0.342329, 0.13389, 0.106185, 0.109268, 0.127438, 0.345197, 0.344041, 0.345028]"
CCOC(=O)c1sc2c(c1C)c(=O)c(C(=O)OCC)cn2CC,"[-0.364879, 0.127634, -0.297316, 0.585423, -0.525786, -0.224563, 0.041193, 0.099535, -0.182832, 0.201019, -0.371879, 0.416482, -0.500479, -0.256629, 0.609445, -0.522375, -0.316754, 0.129086, -0.373627, 0.044129, -0.012716, 0.018304, -0.356874, 0.115488, 0.116134, 0.115044, 0.067238, 0.06618, 0.12543, 0.137144, 0.13613, 0.067051, 0.067326, 0.110801, 0.119398, 0.118966, 0.123816, 0.095195, 0.090916, 0.114905, 0.119418, 0.127881]"
CC(C)(C)n1nc(-c2ccco2)nc1CC1COCCN1,"[-0.418265, 0.3441, -0.405932, -0.412983, 0.035489, -0.34006, 0.236184, 0.137491, -0.214539, -0.206455, 0.030362, -0.135619, -0.492973, 0.293021, -0.26058, 0.127226, 0.004071, -0.292248, 0.042388, -0.031963, -0.463285, 0.126005, 0.111703, 0.131396, 0.126396, 0.122017, 0.11972, 0.129744, 0.118282, 0.126693, 0.149265, 0.145082, 0.116089, 0.122356, 0.098856, 0.039702, 0.081074, 0.051692, 0.0475, 0.074832, 0.076044, 0.05049, 0.259632]"
CN1CCN(S(=O)(=O)C=Cc2ccccc2)C2(CCCC2)C1,"[-0.232093, -0.177086, -0.052723, -0.034343, -0.35529, 1.152755, -0.585891, -0.568928, -0.316056, -0.028702, 0.092316, -0.138352, -0.090189, -0.097911, -0.095188, -0.136382, 0.244814, -0.2164, -0.105983, -0.116826, -0.210966, -0.093964, 0.099098, 0.10218, 0.074574, 0.064421, 0.08832, 0.098929, 0.062016, 0.163291, 0.124592, 0.113933, 0.106122, 0.10791, 0.108573, 0.110641, 0.090689, 0.077222, 0.062924, 0.069285, 0.060751, 0.070032, 0.081369, 0.083161, 0.086845, 0.056509]"
Cc1n[nH]c2cc(-c3ccncc3)cc(Br)c12,"[-0.387441, 0.224562, -0.305598, -0.170938, 0.183092, -0.229936, 0.086308, 0.107434, -0.190101, 0.09987, -0.356072, 0.09789, -0.187608, -0.2202, 0.11365, -0.103034, -0.145033, 0.125179, 0.134764, 0.124488, 0.31627, 0.133625, 0.122803, 0.085623, 0.089418, 0.123782, 0.127204]"
O(/C(N)=C(/N=C/c1cc2c(cc1)cccc2)C#N)C,"[-0.206861, 0.434726, -0.657829, -0.124252, -0.286757, 0.063436, 0.057605, -0.186867, 0.069577, 0.067522, -0.140619, -0.12936, -0.146017, -0.098922, -0.101575, -0.143468, 0.250932, -0.485298, -0.131537, 0.346362, 0.361623, 0.07772, 0.115988, 0.112619, 0.105087, 0.10951, 0.10587, 0.106836, 0.111366, 0.113338, 0.113025, 0.116221]"
CCOC(=O)c1cc(-c2ccc(OC)c(OC)c2)n2c1NCC2,"[-0.36563, 0.12028, -0.287215, 0.589234, -0.583961, -0.275398, -0.257244, 0.077975, 0.04588, -0.15692, -0.218918, 0.134141, -0.189257, -0.135146, 0.159123, -0.194992, -0.126878, -0.244409, -0.085392, 0.275995, -0.414181, 0.013936, -0.032791, 0.112878, 0.112667, 0.113631, 0.059722, 0.059388, 0.136001, 0.10565, 0.120424, 0.108971, 0.096017, 0.097133, 0.093133, 0.088888, 0.094458, 0.128493, 0.304893, 0.076121, 0.074849, 0.085187, 0.083264]"
COc1nn(C)cc1/C(O)=N/c1nnc(SC(C)C)s1,"[-0.122454, -0.189582, 0.336382, -0.445431, 0.234985, -0.2497, -0.097915, -0.283999, 0.557116, -0.496127, -0.481568, 0.315788, -0.27792, -0.227186, 0.09434, -0.092474, 0.145977, -0.373842, -0.364501, -0.01098, 0.112848, 0.101488, 0.100447, 0.120505, 0.139608, 0.121624, 0.149522, 0.408339, 0.073925, 0.112233, 0.117501, 0.115145, 0.117305, 0.114115, 0.124487]"
CCCn1c(=NNCC(=O)O)n(C(=O)C(=O)O)c2ccccc12,"[-0.31929, -0.104948, -0.019294, -0.168104, 0.340954, -0.343607, -0.200885, -0.174104, 0.658942, -0.56189, -0.53772, -0.18351, 0.391834, -0.440552, 0.567632, -0.486184, -0.494843, 0.11382, -0.156766, -0.107813, -0.091964, -0.173293, 0.096579, 0.106299, 0.102902, 0.104017, 0.07357, 0.076236, 0.074454, 0.084439, 0.249992, 0.120764, 0.107698, 0.381655, 0.430228, 0.131065, 0.112683, 0.110488, 0.128516]"
CC(C)(O)C=C=C(n1nnc2ccccc12)C(C)(C)O,"[-0.412249, 0.456551, -0.440157, -0.597514, -0.193293, -0.032881, -0.010403, 0.067137, -0.102692, -0.261726, 0.108518, -0.130988, -0.108411, -0.074527, -0.161645, 0.074366, 0.398259, -0.410296, -0.443118, -0.568809, 0.121167, 0.126997, 0.124858, 0.123625, 0.118278, 0.128442, 0.388727, 0.145497, 0.129375, 0.111397, 0.109416, 0.112427, 0.120806, 0.118215, 0.13149, 0.123037, 0.134544, 0.124636, 0.350945]"
NC(=O)C1=C(O)N(CC(=O)C2=NC=CC2)C(C(F)(F)F)=CC1,"[-0.690284, 0.592961, -0.613648, -0.347577, 0.433822, -0.48816, -0.118281, -0.171571, 0.391364, -0.431818, 0.149814, -0.307651, 0.00313, -0.104726, -0.222689, -0.058854, 0.740181, -0.242552, -0.230612, -0.244813, -0.136174, -0.073578, 0.360584, 0.339159, 0.389655, 0.115919, 0.137739, 0.114485, 0.129143, 0.15034, 0.150191, 0.124796, 0.078278, 0.081427]"
Cc1cc2oc(C(C)N)c(C3CC3)c2c(C)c1Cl,"[-0.366272, 0.113286, -0.266438, 0.200409, -0.190234, 0.131565, 0.197348, -0.374525, -0.701421, -0.086769, -0.005747, -0.237513, -0.228836, -0.103064, 0.087883, -0.363971, -0.000162, -0.124109, 0.122683, 0.117091, 0.115861, 0.142322, 0.024448, 0.113416, 0.116169, 0.116624, 0.283929, 0.274259, 0.084465, 0.112379, 0.108364, 0.111847, 0.118376, 0.115904, 0.122505, 0.11793]"
Nc1c([N+](=O)[O-])cc(F)c(N2CCNCC2)c1Br,"[-0.59528, 0.26128, -0.041086, 0.587124, -0.418423, -0.414143, -0.241405, 0.202859, -0.130822, 0.060578, -0.189922, -0.050822, -0.018949, -0.437104, 0.013774, -0.047023, -0.06627, -0.069097, 0.32448, 0.333262, 0.16329, 0.059359, 0.077968, 0.081642, 0.062099, 0.240712, 0.056642, 0.057472, 0.075823, 0.061983]"
Cn1ncnc1S(=O)(=O)Cc1noc(-c2ccccc2)n1,"[-0.258754, 0.215177, -0.31646, 0.155494, -0.406446, 0.049313, 1.084045, -0.562388, -0.558412, -0.363121, 0.36036, -0.256106, -0.076681, 0.373198, -0.019599, -0.103553, -0.088762, -0.073488, -0.090696, -0.086768, -0.470931, 0.134487, 0.149479, 0.13613, 0.129871, 0.185598, 0.185462, 0.121469, 0.113765, 0.111141, 0.1115, 0.115677]"
O=C(Nc1nc2ccccc2n1C1CCCC1)c1cnc2n1CCCC2,"[-0.516956, 0.522044, -0.468911, 0.444904, -0.540738, 0.159052, -0.166364, -0.116995, -0.114455, -0.17622, 0.081446, -0.145324, 0.150697, -0.182029, -0.118756, -0.117125, -0.18737, -0.096711, -0.024238, -0.457649, 0.308081, -0.020502, -0.025489, -0.155466, -0.115987, -0.212619, 0.322553, 0.123459, 0.100815, 0.105403, 0.111787, 0.062865, 0.080252, 0.083142, 0.063905, 0.068538, 0.067071, 0.070377, 0.082898, 0.091253, 0.123247, 0.082141, 0.095772, 0.084164, 0.092146, 0.082706, 0.077092, 0.107338, 0.114755]"
CCOC(=O)C1CCC(=O)C(O)(c2ccccc2)C1,"[-0.361893, 0.122823, -0.296927, 0.59456, -0.544149, -0.116472, -0.115003, -0.237931, 0.431463, -0.462467, 0.192328, -0.546977, 0.017613, -0.127539, -0.093173, -0.108824, -0.086145, -0.142712, -0.21451, 0.113535, 0.115257, 0.115291, 0.066418, 0.064946, 0.096363, 0.086579, 0.089036, 0.117436, 0.113273, 0.377562, 0.110036, 0.105966, 0.104783, 0.103407, 0.102741, 0.113107, 0.100199]"
CC(C)(C)OC(=O)N1CC2(CNCC23CCNC3=O)C1,"[-0.437547, 0.452695, -0.424061, -0.43865, -0.356787, 0.676773, -0.589718, -0.258538, -0.070442, 0.067211, -0.046287, -0.427192, -0.018359, -0.029317, -0.19604, 0.034721, -0.423589, 0.5131, -0.576094, -0.079256, 0.122136, 0.123541, 0.127417, 0.121509, 0.12148, 0.120715, 0.127184, 0.122832, 0.128623, 0.083006, 0.09525, 0.08096, 0.071402, 0.238558, 0.063354, 0.074786, 0.093803, 0.092532, 0.068701, 0.058013, 0.326472, 0.079507, 0.085597]"
Cc1nc(Cn2[nH]c(C(C)(C)C)c(CCC#N)c2=O)cs1,"[-0.396613, 0.269983, -0.410906, 0.20232, -0.082652, -0.097529, -0.297115, 0.148133, 0.222143, -0.381771, -0.387185, -0.384282, -0.18869, -0.108169, -0.169326, 0.338261, -0.491201, 0.434208, -0.53675, -0.275951, 0.02541, 0.141822, 0.141673, 0.149063, 0.113257, 0.08957, 0.264618, 0.117618, 0.119366, 0.116214, 0.114208, 0.112967, 0.125122, 0.120935, 0.115603, 0.114516, 0.101579, 0.083457, 0.136989, 0.126872, 0.162231]"
O=C1CC(c2ccccc2)N(Cc2ccccc2)C1,"[-0.491603, 0.530287, -0.314876, 0.087751, 0.052113, -0.15628, -0.094632, -0.107012, -0.09455, -0.137378, -0.190894, -0.071959, 0.081532, -0.13605, -0.097068, -0.111014, -0.093876, -0.15692, -0.179667, 0.137022, 0.135469, 0.04458, 0.104469, 0.099626, 0.098663, 0.100667, 0.098421, 0.081762, 0.056531, 0.10415, 0.103803, 0.103166, 0.102393, 0.104768, 0.103463, 0.103143]"
O=C(CBr)Nc1ccc(-c2ccc(C(=O)O)cc2)cc1,"[-0.569703, 0.589305, -0.225028, -0.128041, -0.433805, 0.216823, -0.174699, -0.116213, 0.048458, 0.083548, -0.141527, -0.075861, -0.080215, 0.646744, -0.568131, -0.548319, -0.078337, -0.14325, -0.122433, -0.172809, 0.13331, 0.155719, 0.331618, 0.12455, 0.112921, 0.117079, 0.118178, 0.425571, 0.118683, 0.116855, 0.117256, 0.121752]"
O=C(O)CCc1ccc(-c2ccc(F)cc2)n1CO,"[-0.580337, 0.708402, -0.558649, -0.277464, -0.155842, 0.117109, -0.262671, -0.247129, 0.082617, 0.021571, -0.098503, -0.23303, 0.301887, -0.169792, -0.231357, -0.092778, -0.121208, 0.203085, -0.55475, 0.421798, 0.11862, 0.123178, 0.083007, 0.106812, 0.136818, 0.130512, 0.111978, 0.14215, 0.141601, 0.108983, 0.085135, 0.05828, 0.379966]"
O=c1n(-c2ccc(OCC)cc2)nnc2n1cnc2C(=O)N,"[-0.483906, 0.571245, -0.055201, 0.131253, -0.139582, -0.223978, 0.263404, -0.247476, 0.1139, -0.365315, -0.198434, -0.158921, 0.009086, -0.19085, 0.195105, -0.158379, 0.165977, -0.352186, -0.020387, 0.592151, -0.573207, -0.696213, 0.114545, 0.127451, 0.061782, 0.058643, 0.115082, 0.116639, 0.116662, 0.136704, 0.135573, 0.132591, 0.362939, 0.343303]"
CCC1(CC)Oc2cccc(N)c2N(C2CCNCC2)C1=O,"[-0.325174, -0.140549, 0.181377, -0.155253, -0.326482, -0.289748, 0.202471, -0.258321, -0.070601, -0.256512, 0.240393, -0.647358, -0.058892, -0.19467, 0.148557, -0.226454, 0.027453, -0.450923, 0.020473, -0.220679, 0.434976, -0.491157, 0.103944, 0.098738, 0.105358, 0.085608, 0.092038, 0.090615, 0.089093, 0.102031, 0.109466, 0.109036, 0.13322, 0.1056, 0.118594, 0.324334, 0.306514, 0.050642, 0.069005, 0.096179, 0.06689, 0.061897, 0.238118, 0.064215, 0.056357, 0.08895, 0.090631]"
O=C(O)c1cncnc1C=Cc1ccccc1Br,"[-0.533495, 0.658119, -0.551523, -0.202336, 0.157364, -0.382105, 0.282611, -0.387662, 0.307756, -0.181828, -0.056789, 0.053556, -0.11931, -0.092897, -0.080061, -0.139209, 0.067492, -0.114883, 0.425382, 0.106725, 0.088079, 0.126006, 0.103555, 0.118922, 0.108563, 0.11441, 0.123559]"
O=c1c(C2CCCC2)c(O)[nH]c2c(-c3cccs3)cnn12,"[-0.487425, 0.477884, -0.322822, 0.069083, -0.157871, -0.118082, -0.12746, -0.153141, 0.456664, -0.463549, -0.400975, 0.243284, -0.157581, 0.029591, -0.175266, -0.110675, -0.19613, 0.034088, -0.007224, -0.293673, -0.015364, 0.057007, 0.078436, 0.070887, 0.06118, 0.061352, 0.062525, 0.060282, 0.073207, 0.068846, 0.414905, 0.3236, 0.133957, 0.126103, 0.151693, 0.132665]"
CC1CCCC(C)N1C(=O)c1sc2ncccc2c1N,"[-0.395149, 0.179711, -0.179333, -0.113877, -0.186523, 0.181968, -0.395042, -0.219756, 0.497637, -0.569679, -0.258015, 0.013481, 0.161714, -0.356703, 0.099761, -0.16096, -0.061932, -0.068126, 0.236632, -0.637924, 0.109732, 0.107999, 0.119447, 0.043787, 0.084503, 0.074684, 0.072773, 0.070239, 0.088796, 0.077579, 0.053409, 0.116964, 0.112024, 0.117512, 0.088763, 0.120352, 0.114856, 0.322993, 0.335703]"
S(C1C(=O)N(c2cnn(C)c2)CCC1)Cc1c(C)onc1C,"[-0.130777, -0.109703, 0.500459, -0.511599, -0.168802, 0.086329, -0.102535, -0.332776, 0.229595, -0.247784, -0.222115, -0.022682, -0.146896, -0.140309, -0.137999, -0.148147, 0.258766, -0.401071, -0.090696, -0.308055, 0.224831, -0.3764, 0.108088, 0.134825, 0.116579, 0.133529, 0.116293, 0.142537, 0.088475, 0.069406, 0.085708, 0.088065, 0.083865, 0.084402, 0.106454, 0.104882, 0.14953, 0.138846, 0.141077, 0.133306, 0.141118, 0.131382]"
COC(=O)CC1c2ccccc2N=C(N2CCN(C)CC2)N1C(C)C,"[-0.125961, -0.255781, 0.625732, -0.544567, -0.341715, 0.131286, -0.057552, -0.128057, -0.126078, -0.096045, -0.185965, 0.214174, -0.537985, 0.419566, -0.186912, -0.037437, -0.051438, -0.185657, -0.230897, -0.042031, -0.047727, -0.301074, 0.222304, -0.396561, -0.388061, 0.101409, 0.103616, 0.111378, 0.130262, 0.123824, 0.068601, 0.103682, 0.097836, 0.099864, 0.116991, 0.077045, 0.064327, 0.060574, 0.087939, 0.096791, 0.100924, 0.075116, 0.061939, 0.066238, 0.071662, 0.087554, 0.045734, 0.117889, 0.119981, 0.114852, 0.115173, 0.118466, 0.11477]"
Cc1cc(OC(C)C)c(F)c(C2(C)COCCN2)c1,"[-0.365126, 0.163787, -0.257336, 0.149552, -0.303224, 0.298202, -0.40983, -0.398619, 0.12737, -0.127517, -0.079135, 0.250512, -0.407276, -0.00597, -0.277505, 0.04643, -0.027843, -0.451946, -0.207959, 0.115545, 0.116349, 0.116218, 0.13081, 0.028847, 0.122022, 0.110085, 0.120973, 0.114975, 0.118143, 0.120136, 0.118359, 0.113022, 0.118613, 0.05171, 0.083005, 0.045275, 0.063639, 0.037352, 0.083893, 0.248136, 0.106327]"
CCc1cccc(S(=O)(=O)Nc2cncnc2-n2cccn2)c1,"[-0.319359, -0.124839, 0.121535, -0.115997, -0.074041, -0.086226, -0.115813, 1.17129, -0.561889, -0.546831, -0.523569, 0.117397, 0.067325, -0.352722, 0.239918, -0.379331, 0.220439, 0.100958, -0.067263, -0.229426, 0.009626, -0.306655, -0.132946, 0.102904, 0.106431, 0.105172, 0.085586, 0.084478, 0.115235, 0.116857, 0.124531, 0.311313, 0.11364, 0.088407, 0.137319, 0.146091, 0.124985, 0.125469]"
CCC(C)C(=O)C(C#N)c1ncc(C(F)(F)F)cc1Cl,"[-0.318256, -0.08867, -0.052387, -0.345687, 0.441574, -0.415801, -0.191175, 0.319038, -0.433514, 0.193767, -0.303165, 0.102811, -0.155424, 0.770155, -0.242597, -0.253165, -0.248332, -0.080506, 0.069696, -0.058875, 0.10386, 0.103874, 0.106749, 0.081037, 0.06159, 0.079395, 0.116776, 0.115453, 0.115551, 0.148314, 0.112522, 0.145392]"
O=C1N(C)[C@@H](Cc2cc3c(cc2)O[C@H](C(O)(C)C)C3)[C@H](O)[C@@]1(O)C,"[-0.549176, 0.403448, -0.121663, -0.205586, 0.054995, -0.229535, 0.081041, -0.186991, 0.006237, 0.216301, -0.214887, -0.138659, -0.282674, 0.103948, 0.370275, -0.589724, -0.412136, -0.436667, -0.211388, 0.137035, -0.549388, 0.215624, -0.550186, -0.420177, 0.103685, 0.119117, 0.106478, 0.069024, 0.090413, 0.090698, 0.111285, 0.129398, 0.109666, 0.062867, 0.378161, 0.120897, 0.126268, 0.11701, 0.118526, 0.12834, 0.120959, 0.101804, 0.105148, 0.048997, 0.370695, 0.394555, 0.124896, 0.128381, 0.132667]"
CC(C)Oc1c(O)c2c3c(oc(=O)n3C=CC2C)c1OC(C)C,"[-0.403199, 0.292928, -0.403373, -0.238402, 0.039451, 0.15456, -0.441789, -0.130455, 0.026902, 0.059718, -0.24773, 0.64188, -0.550064, -0.130745, 0.000915, -0.189433, 0.088704, -0.364914, 0.081305, -0.252973, 0.283282, -0.406527, -0.396031, 0.114303, 0.112195, 0.115808, 0.042897, 0.112705, 0.117518, 0.121552, 0.382084, 0.11995, 0.118526, 0.062838, 0.102529, 0.115065, 0.118473, 0.027907, 0.120126, 0.108849, 0.122479, 0.116837, 0.113647, 0.119704]"
Cn1c(COC2CN(S(C)(=O)=O)CC2F)nc2ccccc12,"[-0.22497, -0.028665, 0.247972, -0.021366, -0.279505, 0.105644, -0.076704, -0.311286, 1.214351, -0.524291, -0.595641, -0.586295, -0.088863, 0.186541, -0.216913, -0.507373, 0.149079, -0.157466, -0.122141, -0.104113, -0.181446, 0.071566, 0.108339, 0.126837, 0.121241, 0.097011, 0.099982, 0.066004, 0.111394, 0.08009, 0.188463, 0.184011, 0.181321, 0.098592, 0.092624, 0.051482, 0.120017, 0.104299, 0.102089, 0.118089]"
O=C(c1ccc(I)o1)N1CCCCC1,"[-0.548012, 0.426557, 0.094729, -0.173622, -0.208898, 0.138768, -0.026048, -0.143267, -0.152668, -0.02192, -0.148688, -0.117566, -0.154422, -0.028901, 0.158528, 0.161541, 0.063524, 0.086711, 0.084441, 0.069622, 0.073789, 0.072413, 0.069355, 0.075605, 0.070541, 0.077887]"
NC1=Nc2nc3ccccc3n2C(c2cnc(N3CCCC3)nc2)N1,"[-0.677919, 0.619117, -0.624622, 0.477052, -0.536387, 0.158489, -0.167591, -0.122798, -0.116081, -0.188129, 0.09779, -0.224801, 0.272861, -0.168685, 0.144152, -0.448263, 0.457336, -0.115874, -0.015645, -0.134022, -0.137069, -0.015194, -0.460484, 0.111996, -0.479966, 0.355971, 0.346686, 0.120122, 0.098769, 0.100894, 0.111155, 0.058256, 0.097553, 0.067321, 0.072429, 0.07672, 0.083142, 0.082488, 0.078047, 0.071589, 0.065527, 0.094876, 0.313194]"
Cc1csc(C(C)CNC(=O)Nc2cscc2C)n1,"[-0.387796, 0.280931, -0.303967, 0.01708, 0.181846, -0.007895, -0.354971, 0.001428, -0.474522, 0.674297, -0.558856, -0.455905, 0.180191, -0.314269, 0.080132, -0.269307, 0.063936, -0.356631, -0.413431, 0.128087, 0.129213, 0.127628, 0.164845, 0.091686, 0.107219, 0.119306, 0.111454, 0.071517, 0.084098, 0.295942, 0.302807, 0.16486, 0.153986, 0.116907, 0.117017, 0.131137]"
CC1Nc2ccccc2N2CC3(CCN(C)CC3)c3cccc1c32,"[-0.393699, 0.183534, -0.451502, 0.153258, -0.202475, -0.12275, -0.115121, -0.196171, 0.093344, -0.119395, -0.077686, 0.117789, -0.190299, -0.015132, -0.195234, -0.230799, -0.025612, -0.202743, -0.037891, -0.138041, -0.135682, -0.158294, -0.034292, 0.101886, 0.117494, 0.113546, 0.113483, 0.056292, 0.270975, 0.112879, 0.101784, 0.099051, 0.106548, 0.077083, 0.078055, 0.092267, 0.083087, 0.058631, 0.045382, 0.072291, 0.100425, 0.095534, 0.073233, 0.054484, 0.079934, 0.089096, 0.098741, 0.098687, 0.104029]"
O=C(NN)c1nc[nH]c1N=NN(C1CCCCC1)C,"[-0.565683, 0.495948, -0.259179, -0.515204, -0.052879, -0.417838, 0.171144, -0.328397, 0.237374, -0.279594, -0.046133, 0.06068, 0.087422, -0.183369, -0.11421, -0.129502, -0.115643, -0.183551, -0.27206, 0.273287, 0.274786, 0.273606, 0.111105, 0.338136, 0.052516, 0.085621, 0.07926, 0.070579, 0.068322, 0.070037, 0.065405, 0.072584, 0.068714, 0.08119, 0.064603, 0.124323, 0.120225, 0.116376]"
CC(Sc1nnc(-c2ccccn2)n1N)C(=O)OC(C)(C)C,"[-0.346144, -0.076897, -0.05686, 0.131665, -0.27622, -0.262974, 0.134896, 0.184575, -0.150172, -0.030862, -0.14693, 0.098979, -0.337575, 0.139928, -0.536847, 0.592218, -0.496974, -0.357186, 0.451244, -0.440068, -0.437563, -0.424448, 0.123079, 0.124802, 0.128942, 0.122014, 0.126677, 0.119973, 0.12024, 0.09209, 0.264279, 0.284665, 0.123199, 0.131747, 0.133845, 0.131547, 0.126425, 0.128351, 0.126718, 0.126951, 0.108668]"
S=C(N1CCCC1)c1cc(OCC)c(OC)cc1,"[-0.54977, 0.236534, -0.042099, -0.015735, -0.137938, -0.136871, -0.02569, 0.028026, -0.238843, 0.158697, -0.238606, 0.116008, -0.370646, 0.13912, -0.194841, -0.127309, -0.212017, -0.141327, 0.07646, 0.073296, 0.079168, 0.086025, 0.085204, 0.080299, 0.074178, 0.080748, 0.134622, 0.058404, 0.054488, 0.11219, 0.111888, 0.111261, 0.109384, 0.094534, 0.095744, 0.1197, 0.115716]"
O=C1O[C@@H]2[C@@]3(O)C(C)=CC[C@@H](O)[C@]3(C)CC[C@H]2C1=C,"[-0.513967, 0.569136, -0.302904, 0.090475, 0.205305, -0.554264, 0.034858, -0.366714, -0.145766, -0.194663, 0.213241, -0.566995, 0.070652, -0.375561, -0.164147, -0.145055, -0.063364, -0.033743, -0.278919, 0.064821, 0.382686, 0.121307, 0.113333, 0.113406, 0.095786, 0.088903, 0.092806, 0.031297, 0.372502, 0.118994, 0.105633, 0.10491, 0.078525, 0.085703, 0.084784, 0.076667, 0.094082, 0.147083, 0.149169]"
CC(C)C(C#N)NC(=O)C#Cc1ccc2c(c1)OCO2,"[-0.369799, 0.079026, -0.369477, 0.094974, 0.276949, -0.443656, -0.433113, 0.618507, -0.548691, -0.256837, -0.009714, 0.101765, -0.125939, -0.198268, 0.171069, 0.161632, -0.229876, -0.249462, 0.221882, -0.245044, 0.117942, 0.113332, 0.112378, 0.069618, 0.121998, 0.113385, 0.108281, 0.113609, 0.302075, 0.120204, 0.148029, 0.151305, 0.080508, 0.081407]"
CC(C)(C)Oc1ccc(C#N)c(C(C)(C)N)c1F,"[-0.434295, 0.435497, -0.437791, -0.420663, -0.312164, 0.170395, -0.186525, -0.110969, 0.015122, 0.291257, -0.509172, -0.086208, 0.371251, -0.425128, -0.406782, -0.660262, 0.143271, -0.116251, 0.132349, 0.123633, 0.115622, 0.116953, 0.129776, 0.126138, 0.123288, 0.122932, 0.119448, 0.140351, 0.122671, 0.117839, 0.114641, 0.11472, 0.122223, 0.123168, 0.123364, 0.295462, 0.29484]"
CN(CCN)S(=O)(=O)C=Cc1ccc(Cl)cc1,"[-0.203062, -0.28803, -0.051369, 0.043038, -0.69413, 1.154391, -0.585612, -0.578386, -0.319898, -0.014157, 0.084367, -0.107277, -0.152285, 0.159762, -0.134946, -0.159239, -0.111104, 0.109424, 0.09401, 0.114439, 0.07468, 0.077611, 0.065093, 0.068987, 0.277381, 0.281652, 0.167678, 0.12123, 0.119048, 0.131173, 0.136031, 0.119498]"
CCC1NC(C)=C(C(=O)NCC2C=c3ccc(F)cc3=NC2=O)O1,"[-0.318822, -0.179225, 0.345757, -0.468274, 0.22409, -0.392117, -0.081957, 0.487705, -0.569524, -0.402349, 0.031509, -0.144569, -0.006983, -0.031667, -0.059216, -0.232443, 0.361674, -0.146146, -0.343531, 0.330748, -0.526475, 0.560657, -0.529685, -0.290489, 0.101215, 0.105989, 0.105988, 0.093758, 0.0885, 0.027322, 0.29503, 0.138985, 0.132065, 0.13207, 0.297255, 0.088806, 0.092385, 0.134795, 0.113604, 0.123962, 0.145915, 0.163687]"
N#Cc1ccc(Nc2nccc3n[nH]c(=O)n23)cc1,"[-0.45779, 0.275092, 0.021029, -0.08716, -0.189798, 0.267839, -0.380905, 0.520441, -0.446201, 0.123168, -0.285491, 0.314055, -0.336383, -0.261397, 0.600816, -0.577756, -0.259164, -0.186151, -0.084144, 0.126422, 0.135511, 0.305349, 0.107314, 0.157622, 0.345814, 0.121751, 0.130115]"
Cc1c(OCc2ccccc2)cn2ncnc(Cl)c12,"[-0.335976, -0.03125, 0.150659, -0.199565, 0.026458, 0.06759, -0.143483, -0.094147, -0.104571, -0.091451, -0.155878, -0.240687, 0.232121, -0.307568, 0.198161, -0.426033, 0.282726, -0.067014, -0.06261, 0.125099, 0.11499, 0.114838, 0.078646, 0.078946, 0.111126, 0.106094, 0.103943, 0.10267, 0.110193, 0.151337, 0.104636]"
FC(F)(F)c1c(C#N)ccc(N2C(=O)N3C(=O)NCC3(C)C2=O)c1,"[-0.2439, 0.755849, -0.232081, -0.241912, -0.11752, 0.04616, 0.261658, -0.409603, -0.072277, -0.146167, 0.236876, -0.274804, 0.626661, -0.471842, -0.358254, 0.662066, -0.552205, -0.440041, -0.013296, 0.148443, -0.403268, 0.479339, -0.454809, -0.156324, 0.140386, 0.145322, 0.333173, 0.085111, 0.097982, 0.142047, 0.142124, 0.137639, 0.147467]"
COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCSC1C2,"[-0.131225, -0.190329, 0.262907, -0.367846, 0.281541, -0.644615, -0.00334, -0.135601, -0.142789, -0.189471, 0.570446, -0.577955, -0.447149, 0.151282, -0.210228, -0.022411, -0.219162, -0.026544, -0.160333, -0.170596, -0.054938, -0.062912, 0.110337, 0.099749, 0.097649, 0.13691, 0.334853, 0.325932, 0.128171, 0.277538, 0.069378, 0.094602, 0.081454, 0.063403, 0.070949, 0.067198, 0.073591, 0.116784, 0.0844, 0.104425, 0.075948, 0.077996]"
COc1ccc(Nc2c3cn[nH]c3nc3c(=O)[nH][nH]c(=O)c23)cc1,"[-0.134501, -0.211209, 0.262581, -0.202995, -0.148344, 0.178752, -0.342419, 0.293519, -0.180216, -0.016056, -0.240877, -0.171953, 0.318814, -0.425236, 0.145878, 0.466334, -0.550435, -0.276379, -0.287902, 0.504926, -0.572216, -0.257984, -0.14295, -0.227833, 0.098442, 0.112843, 0.098368, 0.136295, 0.130548, 0.303331, 0.107643, 0.328208, 0.326087, 0.321386, 0.131161, 0.124389]"
O=C1CCCC2=C1C1(CCC1)N=C(Nc1nc3ccccc3o1)N2,"[-0.486508, 0.449631, -0.253707, -0.102342, -0.205658, 0.274918, -0.282647, 0.298513, -0.210214, -0.123145, -0.208034, -0.488643, 0.511777, -0.448845, 0.558454, -0.552424, 0.146943, -0.167855, -0.115695, -0.106174, -0.189012, 0.168043, -0.219771, -0.421335, 0.105525, 0.103578, 0.078921, 0.077694, 0.105379, 0.099501, 0.081809, 0.088336, 0.072037, 0.06442, 0.083225, 0.085152, 0.338634, 0.127113, 0.106865, 0.104463, 0.134959, 0.316119]"
COC1=CC(=O)OC1(O)C(=O)CCc1ccccc1,"[-0.128057, -0.12968, 0.222661, -0.450025, 0.64457, -0.50829, -0.378503, 0.314494, -0.553114, 0.401866, -0.411214, -0.246494, -0.155916, 0.108573, -0.157914, -0.091584, -0.11876, -0.092004, -0.16, 0.114969, 0.115919, 0.116848, 0.190614, 0.415026, 0.108226, 0.129511, 0.089122, 0.089714, 0.105531, 0.099704, 0.104359, 0.102134, 0.107715]"
O=C1OC2C(OC(c3ccccc3)C2O)C(OCC)C1,"[-0.532884, 0.64006, -0.310846, 0.067524, 0.064543, -0.308867, 0.107542, 0.037683, -0.146356, -0.093381, -0.1134, -0.092538, -0.142455, 0.145533, -0.555053, 0.157681, -0.304311, 0.113287, -0.363096, -0.360196, 0.077151, 0.070074, 0.082572, 0.106275, 0.104604, 0.103249, 0.104405, 0.107861, 0.064762, 0.383591, 0.063168, 0.048681, 0.043943, 0.110105, 0.11416, 0.113696, 0.144098, 0.147138]"
Nc1ccc(-c2c(Cl)ccc3cnccc23)cc1,"[-0.681795, 0.299811, -0.226605, -0.115939, 0.024326, -0.038107, 0.117064, -0.117536, -0.150639, -0.109463, 0.008966, 0.07232, -0.350626, 0.077819, -0.181762, 0.07074, -0.113976, -0.227328, 0.32475, 0.324945, 0.120045, 0.108899, 0.12715, 0.119769, 0.086825, 0.088061, 0.114736, 0.107808, 0.119741]"
Cn1c(-c2ccccc2)cnc1NCc1ccc(F)cc1F,"[-0.206105, -0.06852, 0.021544, 0.055852, -0.134864, -0.094344, -0.109196, -0.094121, -0.14396, -0.101925, -0.501735, 0.391785, -0.423087, 0.012848, -0.073288, -0.084175, -0.256451, 0.331557, -0.159429, -0.362292, 0.288192, -0.143857, 0.121896, 0.110165, 0.109704, 0.103846, 0.105905, 0.104353, 0.104658, 0.110223, 0.120404, 0.268099, 0.083775, 0.069851, 0.122552, 0.144512, 0.175628]"
Cc1ccc(S(=O)(=O)N(C)CC(C)C)c2c1NCCC2,"[-0.368068, 0.09452, -0.156656, -0.115484, -0.160649, 1.1088, -0.582254, -0.568651, -0.269841, -0.210583, -0.051803, 0.10683, -0.36522, -0.3614, 0.030175, 0.117416, -0.39246, 0.019915, -0.157028, -0.169973, 0.115233, 0.123858, 0.119296, 0.113818, 0.118624, 0.093599, 0.11471, 0.109188, 0.067459, 0.079636, 0.045974, 0.104747, 0.10642, 0.099915, 0.100815, 0.102559, 0.095437, 0.26194, 0.07239, 0.063036, 0.085313, 0.07793, 0.094727, 0.085792]"
CC1(C)CC(c2c(N)n(-c3ccccc3)[nH]c2=O)CCO1,"[-0.431892, 0.388629, -0.42097, -0.257524, 0.087664, -0.300687, 0.326163, -0.637541, -0.119879, 0.150992, -0.168095, -0.077994, -0.103006, -0.078219, -0.16937, -0.384183, 0.499488, -0.582939, -0.203813, 0.079303, -0.3468, 0.115727, 0.123441, 0.117123, 0.115794, 0.114549, 0.114505, 0.094243, 0.084577, 0.051796, 0.338468, 0.340033, 0.12383, 0.106245, 0.105842, 0.110232, 0.121934, 0.309937, 0.081222, 0.086996, 0.056123, 0.038054]"
OCC1(CO)CNC2(CCN(Cc3ccccc3)CC2)OC1,"[-0.539366, 0.066366, 0.006181, 0.065759, -0.538678, -0.02282, -0.503434, 0.418354, -0.251789, -0.013357, -0.212234, -0.07724, 0.087509, -0.16003, -0.096517, -0.115364, -0.095068, -0.139176, -0.010081, -0.270481, -0.355194, 0.024887, 0.372988, 0.058141, 0.033818, 0.066592, 0.051088, 0.361405, 0.077465, 0.068244, 0.248882, 0.103426, 0.099814, 0.044667, 0.058807, 0.081181, 0.054115, 0.103581, 0.099079, 0.101467, 0.101563, 0.099735, 0.058057, 0.07025, 0.103296, 0.095735, 0.071111, 0.047263]"
CC(C)CC(C(=O)O)n1c(=O)[nH]c2ccccc2c1=O,"[-0.358693, 0.121609, -0.362993, -0.200799, 0.001816, 0.64571, -0.541584, -0.531971, -0.262852, 0.642463, -0.56885, -0.428599, 0.249811, -0.207094, -0.045192, -0.129993, -0.059179, -0.160404, 0.509814, -0.517446, 0.101197, 0.101911, 0.103349, 0.048987, 0.102363, 0.104067, 0.100711, 0.091079, 0.094466, 0.113601, 0.42497, 0.340897, 0.131072, 0.112969, 0.114584, 0.118204]"
Cc1cc(=O)n(C)cc1NC(=O)NC1C2CCc3ccccc3C12,"[-0.368285, 0.143068, -0.341078, 0.484798, -0.609614, -0.027471, -0.220111, -0.056919, 0.087245, -0.462465, 0.676935, -0.599892, -0.477427, 0.106787, -0.114323, -0.123045, -0.154113, 0.055677, -0.159649, -0.113952, -0.106661, -0.159148, 0.054486, -0.15294, 0.134271, 0.125267, 0.124883, 0.140514, 0.115773, 0.115309, 0.129428, 0.132553, 0.302102, 0.296626, 0.102295, 0.097473, 0.070499, 0.071533, 0.083711, 0.082953, 0.101765, 0.100803, 0.09878, 0.110729, 0.100829]"
CCC1(CC)Nc2cc(C)ccc2N(C(C)(C)C(=O)O)C1=O,"[-0.316539, -0.151923, 0.143101, -0.128092, -0.331977, -0.44008, 0.166359, -0.270762, 0.164641, -0.372235, -0.199923, -0.162327, 0.085127, -0.208285, 0.204134, -0.406597, -0.397802, 0.617803, -0.556466, -0.542703, 0.446796, -0.476425, 0.100664, 0.110077, 0.103888, 0.08854, 0.082743, 0.079825, 0.086057, 0.098359, 0.110724, 0.102543, 0.277591, 0.123403, 0.11629, 0.114848, 0.116283, 0.107821, 0.110268, 0.127547, 0.135138, 0.138158, 0.120799, 0.127121, 0.128016, 0.427471]"
Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3N)ccc12,"[-0.381982, 0.230451, -0.379228, 0.61077, -0.557435, -0.257028, 0.287283, -0.348815, 0.320533, -0.299494, 0.307929, -0.329041, 0.107702, 0.067275, -0.52513, 0.120422, -0.573975, 0.154554, -0.563701, 0.065275, -0.696841, -0.238585, -0.076141, -0.121405, 0.132741, 0.134518, 0.134871, 0.155581, 0.155042, 0.050386, 0.052072, 0.062686, 0.066303, 0.38444, 0.043141, 0.364081, 0.057988, 0.383409, 0.068648, 0.291128, 0.292725, 0.138406, 0.108444]"
O=C(O)C1(c2cccc(Cl)c2)CCCNC1=O,"[-0.546791, 0.662975, -0.512478, -0.130136, 0.096507, -0.157515, -0.07372, -0.17121, 0.162619, -0.141303, -0.191209, -0.160645, -0.152166, 0.034614, -0.393191, 0.529188, -0.566728, 0.422061, 0.111417, 0.112288, 0.128881, 0.13008, 0.092976, 0.09771, 0.097831, 0.076905, 0.058921, 0.071886, 0.310231]"
NCCS(=O)(=O)N1CCc2cc(Cl)cc(Br)c21,"[-0.69372, 0.101216, -0.360316, 1.144324, -0.575561, -0.587763, -0.326459, -0.015433, -0.191962, 0.088555, -0.207785, 0.167541, -0.132214, -0.213211, 0.05607, -0.083541, 0.072557, 0.297091, 0.297882, 0.069611, 0.071303, 0.148107, 0.149665, 0.10126, 0.096167, 0.123541, 0.108205, 0.146845, 0.148027]"
CCS(=O)(=O)NC(C)CC(C)(C)c1ccccc1,"[-0.304342, -0.261236, 1.211025, -0.614588, -0.598068, -0.593833, 0.242424, -0.393503, -0.234377, 0.195556, -0.387027, -0.385777, 0.049273, -0.145557, -0.096652, -0.115562, -0.096835, -0.149869, 0.124866, 0.116033, 0.116421, 0.136461, 0.139124, 0.309197, 0.034762, 0.109209, 0.112941, 0.113801, 0.088237, 0.087847, 0.11417, 0.106639, 0.116785, 0.110933, 0.114771, 0.114622, 0.102705, 0.101701, 0.102595, 0.100326, 0.104805]"
Cc1ccoc1C(=O)c1cc2[nH]c(=O)[nH]c2cc1Br,"[-0.355739, 0.137991, -0.269239, 0.078045, -0.148215, -0.017036, 0.377795, -0.456628, -0.062461, -0.198422, 0.153588, -0.427334, 0.670273, -0.616632, -0.437596, 0.167359, -0.229416, 0.076749, -0.114518, 0.129984, 0.125416, 0.129217, 0.154657, 0.12666, 0.146747, 0.350059, 0.363082, 0.145612]"
COC1=CCC2=C(C1)CC(C)C1C2CCC2(C)C(=O)CCC12,"[-0.127048, -0.225657, 0.230683, -0.313375, -0.110626, -0.019653, 0.032344, -0.229944, -0.192927, 0.059696, -0.362274, -0.061265, -0.030325, -0.157347, -0.163661, 0.038837, -0.364475, 0.470101, -0.490053, -0.270842, -0.156963, -0.039863, 0.089539, 0.089068, 0.104188, 0.110542, 0.078796, 0.081673, 0.097492, 0.098521, 0.079934, 0.077831, 0.04926, 0.104419, 0.09991, 0.09966, 0.063702, 0.052272, 0.074868, 0.074511, 0.07691, 0.07675, 0.114496, 0.115066, 0.121476, 0.116817, 0.119395, 0.081416, 0.076892, 0.059232]"
ClC(Cl)(Cl)c1nnc(-c2ccccc2)o1,"[-0.083068, 0.232979, -0.068195, -0.083, 0.243771, -0.230489, -0.279908, 0.353611, -0.011523, -0.099541, -0.089742, -0.071979, -0.094145, -0.091745, -0.200807, 0.11703, 0.112224, 0.110397, 0.116229, 0.117899]"
O=C1OC2(C(c3ccccc3)=C1c1ccc(CO)cc1)C=CC(=O)C=C2,"[-0.491902, 0.573713, -0.323363, 0.250864, 8.6e-05, 0.063145, -0.130098, -0.087677, -0.087066, -0.088438, -0.125571, -0.141223, 0.082769, -0.119963, -0.144996, 0.058031, 0.079826, -0.538912, -0.15017, -0.115756, -0.100115, -0.208729, 0.479622, -0.475777, -0.207383, -0.097632, 0.113738, 0.108542, 0.106775, 0.110708, 0.104924, 0.114986, 0.111514, 0.053507, 0.078637, 0.368747, 0.113044, 0.100743, 0.13574, 0.145471, 0.144515, 0.135126]"
CCCc1c(C(=O)O)sc2nc(C)c(C(C)=O)n12,"[-0.323099, -0.05563, -0.214418, 0.18663, -0.282481, 0.679269, -0.505179, -0.529224, 0.108951, 0.223977, -0.467082, 0.25248, -0.389318, -0.13151, 0.500842, -0.469364, -0.477928, -0.036799, 0.10481, 0.102652, 0.104438, 0.064779, 0.074083, 0.101589, 0.117488, 0.411026, 0.132391, 0.131726, 0.142206, 0.149394, 0.139738, 0.153562]"
BrC12Nc3c(cc(OC)cc3)C(=O)C1NC(=O)NC2=O,"[-0.203227, 0.13639, -0.391944, 0.209734, -0.127959, -0.178865, 0.239579, -0.210221, -0.13532, -0.178855, -0.162375, 0.406367, -0.424845, -0.000773, -0.463591, 0.69525, -0.584534, -0.497269, 0.519528, -0.484385, 0.311743, 0.139646, 0.112948, 0.096655, 0.09683, 0.124545, 0.132369, 0.117996, 0.337894, 0.366688]"
O=C(O)Cn1c(-c2ccc(Br)s2)csc1=O,"[-0.533707, 0.666608, -0.545596, -0.172355, -0.116442, 0.134098, -0.032685, -0.133822, -0.155546, 0.004054, -0.051548, 0.095096, -0.274083, 0.013723, 0.427015, -0.492652, 0.427089, 0.127767, 0.151254, 0.140667, 0.144296, 0.176767]"
Cn1c2sc3c(c2c(=O)n2nnnc12)CC(C)(C)OC3,"[-0.21475, -0.01135, 0.098778, 0.058448, -0.079233, 0.079764, -0.221317, 0.502607, -0.465953, -0.061774, -0.12862, -0.047962, -0.3696, 0.335902, -0.258351, 0.385571, -0.424201, -0.436023, -0.317018, 0.048598, 0.126762, 0.128538, 0.147798, 0.116759, 0.113243, 0.12138, 0.123437, 0.122002, 0.124275, 0.114435, 0.130904, 0.064366, 0.092583]"
CCOC(=O)C(C)(C)c1cncc(Br)c1,"[-0.365672, 0.120273, -0.270461, 0.557843, -0.537276, 0.073811, -0.375566, -0.377859, 0.038199, 0.036699, -0.30699, 0.037332, 0.074428, -0.118151, -0.134087, 0.116054, 0.117486, 0.1156, 0.067456, 0.068194, 0.122021, 0.12547, 0.124614, 0.1172, 0.12268, 0.121681, 0.094774, 0.103667, 0.130582]"
S=C(N1OC[C@H]2[C@@H]1c1c(ccc3c1cccc3)OC2)N,"[-0.559915, 0.408292, -0.037429, -0.205649, 0.015436, -0.084902, 0.047576, -0.138992, 0.221885, -0.200703, -0.117794, 0.049948, 0.051186, -0.142924, -0.088401, -0.111753, -0.141752, -0.249151, 0.040497, -0.60149, 0.076259, 0.084716, 0.09117, 0.088831, 0.132356, 0.112827, 0.084091, 0.107879, 0.104354, 0.107968, 0.087453, 0.074103, 0.354679, 0.339348]"
S(=O)(=O)(N1[C@H](CCO)C(C(c2ccccc2)=C)=CC1)C(C)(C)C,"[1.081651, -0.575337, -0.579498, -0.333917, 0.103889, -0.206864, 0.127396, -0.54906, 0.00272, 0.095748, 0.065156, -0.146779, -0.094748, -0.112816, -0.0874, -0.147522, -0.361553, -0.17228, -0.002051, 0.138512, -0.378503, -0.384909, -0.380906, 0.068917, 0.093364, 0.083884, 0.044674, 0.030084, 0.370732, 0.106888, 0.104172, 0.101903, 0.104227, 0.097453, 0.139646, 0.141019, 0.129998, 0.071637, 0.09524, 0.121815, 0.131716, 0.122043, 0.11843, 0.131308, 0.122461, 0.130591, 0.12309, 0.113779]"
O=C1c2c(cc(O)c(C(C)(C)C)c2)OC(C)C1n1cncc1,"[-0.459058, 0.404331, -0.207745, 0.285946, -0.381478, 0.330679, -0.444049, -0.085448, 0.254361, -0.384664, -0.375518, -0.386691, -0.077357, -0.254708, 0.204862, -0.395407, -0.071488, -0.002435, 0.080343, -0.412659, -0.041696, -0.123531, 0.15278, 0.396403, 0.108475, 0.110997, 0.107908, 0.106076, 0.095777, 0.106069, 0.108588, 0.11164, 0.108783, 0.109395, 0.05511, 0.125362, 0.128585, 0.126076, 0.11623, 0.119966, 0.117523, 0.131668]"
CNC(=O)c1cncc(OC2CC2)c1C(F)(F)F,"[-0.154019, -0.363095, 0.506587, -0.538995, -0.052438, 0.030106, -0.281413, -0.027269, 0.234888, -0.215379, 0.155316, -0.257582, -0.271803, -0.209901, 0.777484, -0.240141, -0.248473, -0.240324, 0.098195, 0.116731, 0.095446, 0.291988, 0.09822, 0.104155, 0.074691, 0.136363, 0.121479, 0.131719, 0.127464]"
CSc1cc(-c2ccc(Cl)cc2)oc(=O)c1C#N,"[-0.362581, 0.056744, 0.127433, -0.319414, 0.301425, -0.004731, -0.082886, -0.155886, 0.172123, -0.122056, -0.155027, -0.075801, -0.233485, 0.577059, -0.508549, -0.213197, 0.307619, -0.445254, 0.165466, 0.1526, 0.154595, 0.153787, 0.117847, 0.134924, 0.135637, 0.121606]"
Cc1nc(C2CC2)nc(NC2CCc3nnc(C)n3C2)c1F,"[-0.394746, 0.252475, -0.458862, 0.407573, -0.097471, -0.21343, -0.2147, -0.502529, 0.308344, -0.401567, 0.140418, -0.179919, -0.190746, 0.255732, -0.342041, -0.34807, 0.306343, -0.412001, -0.098206, -0.079507, 0.017924, -0.114733, 0.135314, 0.137992, 0.13404, 0.099914, 0.114737, 0.11338, 0.11316, 0.115366, 0.292319, 0.067616, 0.096815, 0.102709, 0.116848, 0.108981, 0.136763, 0.138107, 0.152341, 0.090701, 0.092616]"
O=S(=O)(CSc1ccccc1)c1ccccc1,"[-0.585686, 1.098958, -0.584204, -0.340047, -0.073582, 0.064804, -0.129275, -0.086229, -0.089172, -0.087412, -0.130221, -0.110806, -0.077921, -0.091727, -0.062746, -0.087466, -0.079675, 0.153776, 0.148847, 0.11512, 0.107656, 0.107891, 0.111251, 0.116542, 0.123535, 0.117402, 0.111863, 0.114416, 0.124108]"
COc1ccc(Br)cc1S(=O)Cc1ncc(C)o1,"[-0.133251, -0.202987, 0.238589, -0.210171, -0.099353, 0.091946, -0.134636, -0.124432, -0.143175, 0.578218, -0.57682, -0.358324, 0.400368, -0.417417, -0.139259, 0.261694, -0.406266, -0.235181, 0.105347, 0.118338, 0.103651, 0.13177, 0.12778, 0.137341, 0.168771, 0.154026, 0.142502, 0.143844, 0.13818, 0.138904]"
COC(=O)C1CN(C)C(C(=O)OC(C)(C)C)C1=O,"[-0.126754, -0.252061, 0.606634, -0.525197, -0.27325, -0.037112, -0.155608, -0.231793, -0.166045, 0.602824, -0.513975, -0.332515, 0.451436, -0.438618, -0.437702, -0.423834, 0.483974, -0.429017, 0.107339, 0.105136, 0.113241, 0.141529, 0.081533, 0.09539, 0.104653, 0.103068, 0.088971, 0.127378, 0.128656, 0.128334, 0.125637, 0.124545, 0.127057, 0.126978, 0.123268, 0.122992, 0.12291]"
C#CC(c1ccccc1)(c1ccccc1)n1ccnc1,"[-0.309445, -0.03661, 0.180551, 0.026017, -0.126496, -0.088048, -0.098974, -0.084528, -0.130383, 0.027106, -0.119506, -0.090904, -0.091979, -0.089158, -0.124123, -0.030998, -0.120793, -0.044286, -0.407724, 0.095865, 0.247636, 0.106854, 0.107919, 0.102869, 0.105819, 0.103717, 0.108589, 0.108651, 0.10542, 0.105834, 0.104563, 0.12592, 0.11767, 0.112956]"
O=C(NN=C1C=C2[C@@](C)(c3c(cc(OC)cc3)CC2)CC1)N,"[-0.59971, 0.71994, -0.318681, -0.243519, 0.222928, -0.27264, 0.088962, 0.123075, -0.377412, -0.029308, 0.08891, -0.282052, 0.263042, -0.219181, -0.128766, -0.259264, -0.114683, -0.162556, -0.164657, -0.167746, -0.190525, -0.773614, 0.273084, 0.120292, 0.114369, 0.11048, 0.114489, 0.127475, 0.093622, 0.106757, 0.094153, 0.118168, 0.102115, 0.084989, 0.091731, 0.092652, 0.090474, 0.082929, 0.082379, 0.096499, 0.097381, 0.357843, 0.345574]"
Cc1ccc2c(c1C)N=C(Cl)N(C)S2(=O)=O,"[-0.376588, 0.131499, -0.163116, -0.072236, -0.215303, 0.205851, 0.043508, -0.357348, -0.480985, 0.410836, -0.0967, -0.241221, -0.198795, 1.161041, -0.555747, -0.558118, 0.126208, 0.123664, 0.125834, 0.119395, 0.120492, 0.121365, 0.11812, 0.124514, 0.121939, 0.125813, 0.13608]"
C#CC1(NCc2coc(-c3ccco3)n2)CCCCC1,"[-0.380086, -0.021155, 0.273188, -0.464835, -0.025222, 0.14365, -0.058359, -0.168888, 0.312367, 0.101906, -0.193684, -0.20112, 0.045206, -0.130483, -0.4487, -0.187671, -0.110633, -0.127271, -0.114019, -0.188782, 0.242351, 0.252492, 0.084964, 0.064752, 0.138008, 0.153919, 0.148353, 0.120945, 0.082613, 0.08741, 0.071004, 0.068515, 0.064654, 0.066223, 0.061961, 0.068002, 0.083816, 0.084606]"
COc1cc(C)c(N2CC(N)CC2=O)c(OC)c1,"[-0.130342, -0.210238, 0.290715, -0.341159, 0.140425, -0.369366, -0.025198, -0.167648, -0.081188, 0.2262, -0.728008, -0.323994, 0.531168, -0.568213, 0.212746, -0.189364, -0.12886, -0.375183, 0.097496, 0.107911, 0.096452, 0.120764, 0.121405, 0.126824, 0.119626, 0.075702, 0.069871, 0.021311, 0.293888, 0.287594, 0.123811, 0.127502, 0.100252, 0.108225, 0.099022, 0.139853]"
CC=CCn1c(C(=O)N2CCCCC2)cc2ccsc12,"[-0.326872, -0.041398, -0.172213, -0.003756, -0.021958, -0.002895, 0.449102, -0.543174, -0.173686, -0.032332, -0.152611, -0.12517, -0.150477, -0.021564, -0.261862, -0.001998, -0.148844, -0.205404, 0.019851, 0.025368, 0.109471, 0.114491, 0.110847, 0.088773, 0.10247, 0.095133, 0.087728, 0.073599, 0.070575, 0.0761, 0.08329, 0.071986, 0.06747, 0.081712, 0.080933, 0.068696, 0.085363, 0.138208, 0.136547, 0.148502]"
CCOC(=O)c1cncc(N2CCc3ccccc32)c1,"[-0.365428, 0.122414, -0.285336, 0.573456, -0.533903, -0.094171, 0.05764, -0.317167, 0.017864, 0.141061, -0.170508, -0.010576, -0.174881, 0.027185, -0.142426, -0.132985, -0.093291, -0.193723, 0.129903, -0.140135, 0.115708, 0.117694, 0.116271, 0.067068, 0.067173, 0.094611, 0.092697, 0.071349, 0.078043, 0.098077, 0.096749, 0.110787, 0.102447, 0.106192, 0.120655, 0.129487]"
Cc1nc(CC(=O)n2cc(C(=O)c3cc(F)ccc3O)cn2)cs1,"[-0.392206, 0.262267, -0.425172, 0.241603, -0.32257, 0.546727, -0.4375, 0.037548, -0.027726, -0.13564, 0.453617, -0.471045, -0.117927, -0.217448, 0.270404, -0.165146, -0.1838, -0.217549, 0.284349, -0.488547, 0.038214, -0.282956, -0.273068, 0.02439, 0.14001, 0.144185, 0.139338, 0.151042, 0.143607, 0.140781, 0.15136, 0.145562, 0.13615, 0.412551, 0.12532, 0.169277]"
S1C2(c3ccccc3)N(C(=O)c3c2cc(N)cc3)CC1,"[-0.171479, 0.14775, 0.035479, -0.127938, -0.092279, -0.105455, -0.089358, -0.140472, -0.246327, 0.488593, -0.531656, -0.148365, 0.0442, -0.263541, 0.340361, -0.652168, -0.246288, -0.046116, 0.009164, -0.151226, 0.104708, 0.105533, 0.102674, 0.10399, 0.10443, 0.127056, 0.335767, 0.333784, 0.125171, 0.114654, 0.09876, 0.073434, 0.10431, 0.112851]"
COC(=O)C(c1ccc(OC)cc1OC)C(C)C,"[-0.128001, -0.265446, 0.595062, -0.526685, -0.178129, -0.05195, -0.080344, -0.290399, 0.286959, -0.214488, -0.130344, -0.37704, 0.234259, -0.196504, -0.131782, 0.120643, -0.35645, -0.367783, 0.109493, 0.103276, 0.101448, 0.1, 0.109257, 0.118014, 0.09447, 0.107369, 0.095469, 0.138754, 0.099406, 0.098643, 0.108167, 0.045372, 0.10204, 0.104353, 0.103402, 0.106192, 0.109549, 0.10375]"
Cn1c(=O)c(C#N)nn(-c2ccccc2Cl)c1=O,"[-0.205954, -0.147956, 0.457553, -0.471956, 0.015455, 0.273131, -0.386236, -0.124032, -0.013527, 0.07725, -0.130675, -0.083714, -0.059297, -0.14245, 0.092492, -0.084664, 0.531666, -0.505786, 0.134884, 0.132996, 0.128844, 0.140655, 0.117233, 0.118454, 0.135633]"
Cc1cc(C)c(C)c(C2(C(=O)N3CCNCC3)CC2)c1C,"[-0.364812, 0.101151, -0.231444, 0.098395, -0.367281, 0.040155, -0.370618, -0.049673, 0.006634, 0.459936, -0.55575, -0.178643, -0.046304, -0.007366, -0.425975, -0.011581, -0.057355, -0.231286, -0.229189, 0.03523, -0.371096, 0.116812, 0.114638, 0.115647, 0.105751, 0.11519, 0.112757, 0.117297, 0.119656, 0.116448, 0.113531, 0.088669, 0.063004, 0.061, 0.075095, 0.213983, 0.063229, 0.062513, 0.075067, 0.067679, 0.123217, 0.120591, 0.121532, 0.119003, 0.114541, 0.114493, 0.12553]"
CC(O)C(C)(C)NC(=O)c1cccc(Oc2ccc(C#N)cc2)c1,"[-0.414003, 0.224147, -0.563385, 0.299194, -0.404954, -0.41734, -0.465176, 0.544566, -0.58232, 0.012999, -0.134008, -0.058598, -0.207788, 0.261903, -0.241568, 0.289847, -0.218155, -0.073156, 0.013732, 0.273997, -0.461333, -0.080536, -0.201769, -0.225095, 0.120677, 0.122382, 0.122389, 0.030751, 0.385098, 0.119922, 0.118129, 0.11298, 0.118174, 0.121908, 0.113253, 0.301186, 0.119182, 0.113325, 0.136458, 0.132663, 0.130483, 0.124445, 0.142788, 0.142608]"
CN(C)c1ncnc2ncn(C3OC(CO)C(O)C3O)c12,"[-0.222651, -0.128513, -0.224193, 0.299209, -0.441203, 0.250955, -0.435844, 0.327495, -0.465685, 0.180513, -0.064748, 0.219699, -0.32622, 0.086408, 0.046221, -0.545216, 0.123835, -0.573011, 0.14528, -0.537328, -0.082596, 0.089239, 0.110022, 0.106245, 0.09873, 0.097526, 0.111483, 0.07822, 0.113929, 0.065019, 0.062348, 0.071902, 0.064949, 0.382142, 0.058093, 0.38841, 0.077163, 0.392177]"
CC1=NN(c2ccc(Br)cc2)C(=O)C1,"[-0.407995, 0.318585, -0.309874, -0.043594, 0.174718, -0.171629, -0.123519, 0.096734, -0.151019, -0.123205, -0.163052, 0.523621, -0.505131, -0.370252, 0.137092, 0.139035, 0.14068, 0.132903, 0.12598, 0.126929, 0.11816, 0.167803, 0.167029]"
CC(c1nc(C(=O)O)c2ccccn12)C(F)(F)F,"[-0.341114, -0.1911, 0.241051, -0.385777, -0.074136, 0.63347, -0.565889, -0.556709, 0.135139, -0.15265, -0.063049, -0.144518, 0.015587, -0.018179, 0.756012, -0.24939, -0.249614, -0.249905, 0.114358, 0.137876, 0.130561, 0.149052, 0.428048, 0.138837, 0.12067, 0.132045, 0.109324]"
O1[C@H](n2c3ncnc(N)c3nc2)[C@@H](O)C[C@H]1C=NO,"[-0.346831, 0.255177, -0.140954, 0.277253, -0.476391, 0.270633, -0.51606, 0.437522, -0.625385, -0.057455, -0.407063, 0.142242, 0.190509, -0.547014, -0.287615, 0.198333, 0.002365, -0.134301, -0.397116, 0.072686, 0.077749, 0.343943, 0.346376, 0.118949, 0.049623, 0.385591, 0.115859, 0.106824, 0.049303, 0.109724, 0.385523]"
O=C(OC)/C(OC)=C\C=C\c1[nH]c2c(cccc2)c1,"[-0.504106, 0.55251, -0.243498, -0.127969, 0.093353, -0.178223, -0.132997, -0.239573, -0.054837, -0.189466, 0.200543, -0.354332, 0.173777, 0.018754, -0.14104, -0.137222, -0.112226, -0.204304, -0.314409, 0.107527, 0.107477, 0.114087, 0.102153, 0.114653, 0.103062, 0.123642, 0.105992, 0.118445, 0.32894, 0.110075, 0.100625, 0.100235, 0.11632, 0.142034]"
O=C1OC(c2ccccc2)(c2ccccc2)CC1=C,"[-0.518801, 0.569059, -0.299724, 0.232497, 0.019382, -0.127489, -0.090589, -0.108018, -0.089498, -0.140705, 0.020539, -0.13943, -0.092907, -0.107156, -0.090467, -0.130817, -0.249725, 0.01699, -0.270507, 0.111188, 0.10609, 0.104268, 0.104691, 0.10356, 0.102911, 0.105556, 0.104318, 0.106128, 0.114073, 0.118001, 0.118884, 0.144353, 0.153342]"
CC(C)(C)OOCN(C1CCCCC1)C1CCCCC1,"[-0.424097, 0.408756, -0.424154, -0.433072, -0.221228, -0.155325, 0.101088, -0.276705, 0.12683, -0.177523, -0.122659, -0.122997, -0.115817, -0.182133, 0.123039, -0.189996, -0.116493, -0.124138, -0.117825, -0.187331, 0.110583, 0.121267, 0.122351, 0.119573, 0.118925, 0.121396, 0.115251, 0.112947, 0.120031, 0.042077, 0.077706, 0.021085, 0.082152, 0.06859, 0.06524, 0.065546, 0.068478, 0.059442, 0.066654, 0.062823, 0.080588, 0.075889, 0.041108, 0.074294, 0.075892, 0.063567, 0.06347, 0.061158, 0.067598, 0.064587, 0.065434, 0.079183, 0.076893]"
C/C=C1/CN2CCC34C(=C(C(=O)O)C1CC23)Nc1ccccc14,"[-0.318976, -0.121774, 0.018314, -0.078389, -0.264022, -0.026764, -0.180737, 0.027643, 0.221608, -0.279862, 0.638074, -0.616972, -0.557568, 0.017537, -0.209621, 0.090239, -0.342454, 0.185447, -0.206773, -0.098282, -0.141351, -0.130659, -0.043513, 0.107527, 0.105089, 0.110851, 0.084033, 0.08013, 0.06577, 0.084662, 0.062729, 0.083796, 0.096321, 0.424699, 0.080338, 0.097338, 0.099082, 0.05329, 0.316945, 0.130163, 0.109952, 0.108215, 0.117927]"
CC(C)(C)OC(=O)N1CC(O)C(C)(C)C1C(=O)O,"[-0.44189, 0.455006, -0.434556, -0.421748, -0.345964, 0.672929, -0.589925, -0.244335, -0.094516, 0.192882, -0.545632, 0.162096, -0.369229, -0.397325, -0.06918, 0.644852, -0.558498, -0.524768, 0.122353, 0.129951, 0.124782, 0.124958, 0.127657, 0.123126, 0.120488, 0.120456, 0.120767, 0.075081, 0.084283, 0.035922, 0.375462, 0.114009, 0.116671, 0.1146, 0.121949, 0.123361, 0.107973, 0.103196, 0.422759]"
S1(=O)(=O)N(CN(C#N)c2nc(C)cc(C)n2)C(=O)c2c1cccc2,"[1.140936, -0.529205, -0.51945, -0.36822, 0.107687, -0.167983, 0.387077, -0.488986, 0.481192, -0.483374, 0.394576, -0.411003, -0.345277, 0.391059, -0.41101, -0.485126, 0.503737, -0.480308, -0.051029, -0.111746, -0.066119, -0.062048, -0.068415, -0.067241, 0.125877, 0.109465, 0.139456, 0.136715, 0.135359, 0.146333, 0.135474, 0.135113, 0.139798, 0.129854, 0.122992, 0.121291, 0.132549]"
CCOC(=O)c1cc(C(F)(F)F)cnc1CC#N,"[-0.365804, 0.123821, -0.286378, 0.581386, -0.522279, -0.135249, -0.01972, -0.172044, 0.770418, -0.253442, -0.248723, -0.245294, 0.12299, -0.332535, 0.277065, -0.234842, 0.346845, -0.468143, 0.117814, 0.121999, 0.118629, 0.07183, 0.074674, 0.135056, 0.113799, 0.149845, 0.158283]"
COc1ccc(C(C#N)NC(=O)C#Cc2ccccc2)c(OC)c1,"[-0.128945, -0.209093, 0.297777, -0.256835, -0.084425, -0.116046, 0.129163, 0.271846, -0.447652, -0.429632, 0.620778, -0.541374, -0.247756, -0.013454, 0.112144, -0.11878, -0.093315, -0.078577, -0.093731, -0.114426, 0.252937, -0.194438, -0.125951, -0.378194, 0.111125, 0.0993, 0.09905, 0.130643, 0.10484, 0.115951, 0.309982, 0.115698, 0.112932, 0.110211, 0.113162, 0.11826, 0.10026, 0.103225, 0.115599, 0.127742]"
COc1ccc2c(c1)c(O)c(C(=O)Nc1nnn[nH]1)n2-c1ccccc1,"[-0.131557, -0.234323, 0.2396, -0.210466, -0.152372, 0.120383, -0.076636, -0.239765, 0.204608, -0.451169, -0.179132, 0.55484, -0.51103, -0.471224, 0.483047, -0.380387, -0.104954, -0.125586, -0.216357, -0.083707, 0.178824, -0.173346, -0.082009, -0.114401, -0.085578, -0.176868, 0.098909, 0.09862, 0.110991, 0.126351, 0.123224, 0.139215, 0.400544, 0.355947, 0.366107, 0.128143, 0.114142, 0.111054, 0.115248, 0.131072]"
Fc1cccc(F)c1COCCC1CCCNC1,"[-0.141555, 0.288793, -0.259098, -0.032778, -0.257496, 0.274382, -0.149985, -0.193042, 0.05845, -0.298928, 0.070348, -0.209594, -0.002078, -0.153923, -0.149353, 0.013951, -0.44796, -0.016511, 0.141426, 0.116525, 0.142111, 0.085747, 0.06251, 0.062765, 0.038738, 0.086863, 0.082814, 0.035477, 0.075743, 0.06737, 0.072183, 0.064228, 0.06173, 0.045959, 0.23766, 0.061212, 0.065318]"
Cn1c(-c2nc3ccccc3[nH]c2=O)nc2ccccc12,"[-0.210134, -0.030711, 0.236805, 0.067611, -0.292285, 0.115053, -0.139164, -0.117651, -0.062265, -0.202304, 0.183115, -0.363786, 0.498154, -0.535291, -0.447226, 0.145646, -0.154711, -0.116889, -0.096932, -0.186009, 0.089026, 0.107076, 0.121977, 0.117974, 0.127154, 0.112035, 0.113239, 0.128839, 0.339449, 0.127227, 0.10323, 0.106053, 0.115698]"
CN(C(=O)C=C1CCCCC1)S(=O)(=O)c1ccccc1,"[-0.206597, -0.314341, 0.560362, -0.528674, -0.376349, 0.213191, -0.181364, -0.111899, -0.12292, -0.121152, -0.181558, 1.135582, -0.545246, -0.569327, -0.114284, -0.077757, -0.087674, -0.064948, -0.087629, -0.082565, 0.121004, 0.124012, 0.100002, 0.125709, 0.09593, 0.088241, 0.068747, 0.070038, 0.064635, 0.062438, 0.06409, 0.074535, 0.101571, 0.10365, 0.125761, 0.118507, 0.111906, 0.117729, 0.126644]"
S1C(=O)/C(=C\c2occc2)N=C1c1ccccc1,"[-0.149331, 0.36191, -0.394271, 0.098335, -0.144496, 0.195851, -0.111802, 0.072466, -0.198347, -0.202043, -0.395679, 0.213988, 0.029725, -0.119868, -0.090678, -0.08828, -0.095858, -0.112257, 0.145707, 0.123577, 0.148568, 0.159725, 0.109364, 0.109938, 0.107379, 0.110411, 0.115966]"
CCN(Cc1cccc(F)c1)Cn1ccc(C(F)(F)F)n1,"[-0.350487, 0.020502, -0.211614, -0.075855, 0.107015, -0.173427, -0.060072, -0.239986, 0.312713, -0.164555, -0.280885, 0.029224, 0.163138, -0.071909, -0.228993, -0.052198, 0.764747, -0.252053, -0.255034, -0.245174, -0.293919, 0.112759, 0.108559, 0.101841, 0.069988, 0.041835, 0.085938, 0.082881, 0.107492, 0.110466, 0.137515, 0.129348, 0.078323, 0.091194, 0.142155, 0.158529]"
CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)c1c(C#N)cccc12,"[-0.4211, 0.453618, -0.436749, -0.436913, -0.35867, 0.660125, -0.602967, -0.233723, -0.010862, -0.197456, 0.123073, -0.202324, -0.003882, -0.241098, 0.195549, -0.710534, -0.008631, 0.005246, 0.288178, -0.449759, -0.115851, -0.089319, -0.111378, 0.019078, 0.120293, 0.119853, 0.120109, 0.119623, 0.122785, 0.127841, 0.122006, 0.128363, 0.124689, 0.057182, 0.079237, 0.094842, 0.091549, 0.099169, 0.086674, 0.085508, 0.06219, 0.090524, 0.095976, 0.028327, 0.290315, 0.277174, 0.121223, 0.112682, 0.108215]"
CNCC(=O)N(C)c1ccc(Br)s1,"[-0.183439, -0.373859, -0.131511, 0.494311, -0.532026, -0.136882, -0.211509, 0.094928, -0.186863, -0.153777, 0.00719, -0.059552, 0.030889, 0.09785, 0.094188, 0.070908, 0.244206, 0.101494, 0.095253, 0.109512, 0.114054, 0.124351, 0.145231, 0.145051]"
O=C1OC(C)C(O)/C=C\C(=O)OC(C)CCC(O)/C=C\1,"[-0.531248, 0.640262, -0.326698, 0.173699, -0.400184, 0.168292, -0.557342, -0.030593, -0.277616, 0.623334, -0.541662, -0.308908, 0.253619, -0.408653, -0.192917, -0.179031, 0.248935, -0.570494, -0.086415, -0.28579, 0.043824, 0.123398, 0.12109, 0.128376, 0.054424, 0.385817, 0.119775, 0.140746, 0.050595, 0.125093, 0.121444, 0.126255, 0.096932, 0.083617, 0.099536, 0.081458, 0.045959, 0.375481, 0.118237, 0.147352]"
Cn1cc(C(CN)Cc2ccco2)c2ccccc12,"[-0.214915, 0.003395, -0.111209, -0.071499, 0.009402, 0.040259, -0.655004, -0.231652, 0.234347, -0.271279, -0.201329, 0.009868, -0.165215, -0.034075, -0.117852, -0.139403, -0.117359, -0.197924, 0.104361, 0.105501, 0.124789, 0.103459, 0.101251, 0.065525, 0.057556, 0.025374, 0.280597, 0.276716, 0.1048, 0.095111, 0.146749, 0.136122, 0.110082, 0.090784, 0.096243, 0.098088, 0.108339]"
CCc1nc(Cl)c(C)c(NCC2COc3ccccc3O2)n1,"[-0.306868, -0.168962, 0.45273, -0.498718, 0.282468, -0.113383, -0.092881, -0.348818, 0.374881, -0.368727, -0.031776, 0.133906, -0.024821, -0.236415, 0.139902, -0.194618, -0.112938, -0.114687, -0.196684, 0.139546, -0.256232, -0.541212, 0.103445, 0.103698, 0.105577, 0.098665, 0.091844, 0.118271, 0.122991, 0.120076, 0.304326, 0.107011, 0.083829, 0.064201, 0.100663, 0.083869, 0.130053, 0.105687, 0.10599, 0.13411]"
CC(C)(C)OC(=O)NC1CCNCC12CCOCC2,"[-0.433996, 0.454398, -0.436932, -0.422227, -0.384229, 0.73129, -0.602925, -0.500639, 0.133107, -0.215307, 0.020861, -0.428841, -0.045328, 0.069573, -0.224737, 0.069612, -0.304814, 0.070453, -0.222612, 0.126421, 0.122698, 0.120337, 0.120915, 0.123018, 0.127282, 0.119377, 0.120516, 0.119875, 0.295454, 0.062976, 0.086802, 0.080876, 0.065301, 0.059361, 0.233142, 0.059109, 0.069925, 0.082533, 0.088507, 0.066756, 0.041985, 0.038601, 0.068149, 0.085427, 0.08795]"
CC(=O)OC1CN2C(=O)CCC(OC(C)=O)C2C1OC(C)=O,"[-0.499253, 0.699077, -0.552993, -0.312087, 0.132991, -0.075345, -0.205338, 0.529868, -0.578189, -0.24984, -0.186367, 0.167748, -0.32969, 0.695277, -0.501115, -0.561124, 0.02539, 0.09881, -0.305666, 0.686099, -0.498785, -0.543557, 0.159752, 0.151638, 0.16584, 0.075104, 0.08492, 0.108607, 0.122916, 0.115399, 0.10326, 0.098828, 0.065072, 0.165115, 0.153594, 0.157222, 0.079899, 0.074761, 0.163192, 0.154612, 0.164357]"
Cn1ncc(Br)c1C(=O)n1cc(Br)cn1,"[-0.256088, 0.230614, -0.271722, -0.061428, -0.017566, -0.039558, -0.100145, 0.484123, -0.436653, 0.045194, -0.106783, 0.003486, -0.064579, -0.001996, -0.253834, 0.128665, 0.132991, 0.144974, 0.147822, 0.147749, 0.144737]"
CN(C)C1CCC(NC(=O)Nc2ccc(-n3nccn3)cc2)C1,"[-0.227688, -0.177221, -0.225271, 0.131147, -0.188026, -0.173942, 0.191062, -0.504011, 0.675827, -0.589732, -0.476102, 0.254717, -0.199169, -0.141738, 0.108158, 0.253571, -0.285328, -0.044776, -0.047678, -0.287034, -0.14291, -0.174192, -0.248914, 0.105902, 0.09293, 0.067789, 0.096543, 0.074554, 0.096109, 0.040663, 0.079073, 0.072919, 0.083161, 0.081267, 0.059341, 0.288145, 0.314395, 0.126869, 0.118863, 0.137031, 0.137332, 0.121645, 0.13685, 0.096685, 0.091185]"
CC(C)(C)Sc1cnccc1NC(=O)C(C)(C)C,"[-0.397345, 0.287484, -0.397179, -0.387284, -0.186158, -0.064592, 0.077765, -0.347861, 0.11104, -0.225227, 0.242082, -0.443705, 0.531239, -0.542653, 0.160557, -0.377312, -0.372123, -0.381902, 0.121051, 0.114502, 0.115472, 0.116998, 0.125182, 0.118934, 0.119626, 0.120967, 0.124424, 0.093132, 0.092375, 0.135879, 0.288553, 0.112282, 0.112439, 0.116485, 0.118525, 0.121908, 0.103716, 0.116914, 0.120621, 0.103188]"
Cc1noc(N)c1Sc1ccc(Br)cc1,"[-0.377591, 0.261391, -0.323123, -0.125971, 0.435651, -0.649771, -0.306768, -0.056275, 0.057941, -0.122667, -0.130202, 0.104961, -0.148643, -0.125746, -0.118433, 0.14136, 0.138257, 0.132333, 0.363051, 0.359645, 0.122026, 0.1274, 0.126759, 0.114414]"
CCN(CC)C(=O)n1cnc(S(=O)(=O)c2cnc3ccccn23)n1,"[-0.356444, 0.031669, -0.164313, 0.020697, -0.356378, 0.54531, -0.565615, 0.024032, 0.164721, -0.390905, 0.116537, 1.008657, -0.542069, -0.545081, -0.171347, 0.056114, -0.434201, 0.300546, -0.188893, -0.049351, -0.151799, 0.015091, 0.05726, -0.22968, 0.10893, 0.119372, 0.117101, 0.075142, 0.083913, 0.081169, 0.069652, 0.122706, 0.108353, 0.107466, 0.145251, 0.134416, 0.148442, 0.123518, 0.131502, 0.128507]"
C/C=C1/CN2C3CC1C(O)(C(=O)OC)C2Cc1c3[nH]c2ccccc12,"[-0.314292, -0.116743, 0.012497, -0.073589, -0.265621, 0.07669, -0.19374, -0.078953, 0.144171, -0.52247, 0.522232, -0.511894, -0.248957, -0.123916, 0.057679, -0.159833, -0.076117, 0.10264, -0.34681, 0.165738, -0.207507, -0.119944, -0.139493, -0.135347, -0.034764, 0.107673, 0.105773, 0.108332, 0.094221, 0.080954, 0.085931, 0.067004, 0.08619, 0.087186, 0.076156, 0.37675, 0.104178, 0.10835, 0.111492, 0.069961, 0.083186, 0.09739, 0.319642, 0.117694, 0.098192, 0.097767, 0.10432]"
O=C(c1ccccc1)c1c(O)oc2ccccc2c1=O,"[-0.466654, 0.471715, -0.03041, -0.096114, -0.096939, -0.083362, -0.099233, -0.094119, -0.398884, 0.533649, -0.465948, -0.244347, 0.256046, -0.204947, -0.048996, -0.114831, -0.065073, -0.144319, 0.428883, -0.487886, 0.112128, 0.107581, 0.105801, 0.107427, 0.100286, 0.434075, 0.142421, 0.109917, 0.112506, 0.119626]"
COCc1nc2c(Cl)cc(C)cn2c1C(=O)O,"[-0.135334, -0.245051, -0.000639, 0.186692, -0.457968, 0.223757, 0.06273, -0.073105, -0.187305, 0.126236, -0.368441, -0.073468, 0.068568, -0.158383, 0.628806, -0.563233, -0.538923, 0.08287, 0.09837, 0.079277, 0.073521, 0.085815, 0.142575, 0.127158, 0.127094, 0.127127, 0.130513, 0.430738]"
O=C(NCCc1ccccc1F)C1CCN(C(=O)C2(O)CCC2)CC1,"[-0.556253, 0.535346, -0.435477, 0.03762, -0.187676, -0.009818, -0.135152, -0.123903, -0.076391, -0.230507, 0.24016, -0.152788, -0.098055, -0.167155, -0.02361, -0.179953, 0.409028, -0.537611, 0.259607, -0.569132, -0.21949, -0.127378, -0.22897, -0.013333, -0.169594, 0.301984, 0.083074, 0.066, 0.092922, 0.094679, 0.111445, 0.106794, 0.109404, 0.138353, 0.076679, 0.096114, 0.085567, 0.069426, 0.07651, 0.368331, 0.0883, 0.108174, 0.072914, 0.08328, 0.084652, 0.105797, 0.078057, 0.089985, 0.082261, 0.089781]"
Cc1cc(=O)n2nc(Sc3ncnn3N)sc2n1,"[-0.405918, 0.378644, -0.40008, 0.51872, -0.521834, 0.008342, -0.190032, 0.105355, 0.020203, 0.19207, -0.445918, 0.174757, -0.363006, 0.256622, -0.551132, 0.081275, 0.274761, -0.456153, 0.14166, 0.141542, 0.133539, 0.160147, 0.126784, 0.310467, 0.309184]"
S(c1[n+]([O-])cccc1)CC(=O)Nc1c(SC)cccc1,"[-0.021133, 0.045975, 0.31229, -0.511536, -0.048143, -0.11584, -0.07251, -0.143525, -0.299521, 0.586922, -0.526786, -0.423693, 0.221218, -0.039304, -0.079654, -0.35598, -0.12151, -0.115089, -0.074451, -0.185019, 0.134548, 0.13471, 0.123041, 0.142691, 0.157985, 0.149887, 0.262261, 0.145145, 0.120692, 0.144544, 0.109064, 0.105662, 0.108253, 0.128806]"
CC(C)(NS(C)(=O)=O)c1nc(-c2ccncc2)no1,"[-0.410653, 0.308587, -0.429194, -0.622478, 1.296656, -0.532096, -0.588693, -0.601463, 0.342254, -0.443627, 0.286781, 0.063993, -0.154436, 0.095674, -0.33707, 0.100779, -0.158048, -0.250469, -0.078399, 0.127078, 0.137671, 0.13179, 0.140334, 0.131383, 0.134011, 0.310675, 0.186059, 0.189998, 0.186522, 0.126115, 0.091279, 0.089849, 0.129139]"
CC(=O)c1cc(C(=O)n2cccc2C2CCCN2)n(C)c1,"[-0.457114, 0.519311, -0.518256, -0.142396, -0.181102, -0.043469, 0.476057, -0.483629, -0.107729, -0.083718, -0.185081, -0.231207, 0.110326, 0.102021, -0.171832, -0.145003, 0.016409, -0.452481, 0.091277, -0.2302, -0.0359, 0.14464, 0.139898, 0.143727, 0.135913, 0.11396, 0.128712, 0.134974, 0.065174, 0.075595, 0.076143, 0.067491, 0.066521, 0.063795, 0.043553, 0.240335, 0.12637, 0.124473, 0.126809, 0.135634]"
CN1CCc2c(oc(N)c2C(=O)C(C)(C)c2ccccc2)C1,"[-0.231054, -0.167849, -0.023003, -0.16705, -0.035069, 0.110749, -0.233648, 0.471231, -0.64406, -0.327371, 0.400405, -0.512842, 0.089676, -0.365564, -0.375286, 0.071094, -0.141605, -0.095613, -0.111555, -0.088399, -0.138893, -0.083195, 0.100114, 0.074664, 0.101199, 0.074125, 0.043432, 0.079633, 0.082117, 0.34838, 0.355797, 0.109979, 0.10994, 0.109418, 0.122282, 0.115442, 0.113005, 0.103619, 0.100488, 0.100666, 0.100146, 0.105505, 0.062167, 0.086784]"
CN1C(=O)CC(C)(C(=O)O)c2cc(F)cc(F)c21,"[-0.221282, -0.097254, 0.524091, -0.551499, -0.308085, 0.049269, -0.378773, 0.644292, -0.537631, -0.536687, 0.034699, -0.288323, 0.329241, -0.158068, -0.359682, 0.248761, -0.13523, -0.00904, 0.109258, 0.121892, 0.115003, 0.13834, 0.135049, 0.126986, 0.125791, 0.127586, 0.425799, 0.145856, 0.179642]"
C#CCC(O)c1cccc(OCc2ccccc2)c1,"[-0.409417, 0.042911, -0.186395, 0.220105, -0.557706, 0.06395, -0.17441, -0.062958, -0.257488, 0.272698, -0.2504, 0.024276, 0.065832, -0.140491, -0.094388, -0.104987, -0.092012, -0.145347, -0.268701, 0.250404, 0.122408, 0.121332, 0.041443, 0.374851, 0.108894, 0.105761, 0.119502, 0.071291, 0.071618, 0.11189, 0.105124, 0.105374, 0.103937, 0.108858, 0.13224]"
N=C1c2ccccc2CN1c1ccc(OC(F)(F)C(F)F)cc1,"[-0.695163, 0.377987, -0.067046, -0.100015, -0.101399, -0.08324, -0.140848, 0.066955, -0.075352, -0.131538, 0.189722, -0.187047, -0.178022, 0.24429, -0.37411, 0.606454, -0.228274, -0.220743, 0.278076, -0.181453, -0.185759, -0.182848, -0.161851, 0.304784, 0.110215, 0.107176, 0.108083, 0.115779, 0.100098, 0.100065, 0.111435, 0.136118, 0.085717, 0.13773, 0.114022]"
CCc1cnc(C)nc1N1CCC2(CC1)CNC(C(=O)O)C2,"[-0.327731, -0.09876, -0.083468, 0.091674, -0.467131, 0.467747, -0.430796, -0.471203, 0.304124, -0.192478, -0.009336, -0.219913, 0.148535, -0.208209, -0.007828, -0.044003, -0.449254, 0.033952, 0.652979, -0.540926, -0.565964, -0.227918, 0.101663, 0.107566, 0.105043, 0.076279, 0.082587, 0.089964, 0.138021, 0.133644, 0.132803, 0.0572, 0.066163, 0.081068, 0.096434, 0.073426, 0.077966, 0.074498, 0.06653, 0.057006, 0.077533, 0.262938, 0.085437, 0.417823, 0.088961, 0.095352]"
NC(=O)Cn1ccsc1=NS(=O)(=O)c1ccc(N)cc1,"[-0.684283, 0.620466, -0.580539, -0.150014, -0.031479, -0.029235, -0.247087, 0.040306, 0.318547, -0.612948, 1.183467, -0.599418, -0.580032, -0.176911, -0.048544, -0.229816, 0.33166, -0.645304, -0.232401, -0.055458, 0.344098, 0.364439, 0.129842, 0.112794, 0.135486, 0.173382, 0.113453, 0.127296, 0.329965, 0.331131, 0.128278, 0.118857]"
Cc1ccsc1C(N)CC(=O)N1CCNCC1,"[-0.359975, 0.104438, -0.177942, -0.198363, 0.039056, -0.103786, 0.224731, -0.709485, -0.335819, 0.51314, -0.59571, -0.165815, -0.053594, -0.007187, -0.432164, -0.01263, -0.057314, 0.120477, 0.117564, 0.114774, 0.125305, 0.14899, 0.069989, 0.293779, 0.285749, 0.123393, 0.102493, 0.065953, 0.092139, 0.063953, 0.077897, 0.242904, 0.061784, 0.073594, 0.076593, 0.071088]"
COc1ccc(CNC(=O)Nn2cnc3ccccc23)cc1OC,"[-0.132662, -0.188178, 0.141872, -0.212875, -0.152542, 0.055033, 0.000659, -0.445763, 0.65017, -0.592972, -0.402004, 0.039293, 0.105513, -0.41576, 0.137032, -0.144947, -0.10782, -0.083531, -0.15852, 0.056575, -0.258622, 0.165698, -0.203481, -0.12132, 0.097028, 0.094418, 0.108304, 0.11908, 0.110325, 0.080782, 0.099478, 0.269893, 0.31671, 0.129944, 0.123123, 0.102923, 0.100137, 0.119355, 0.132375, 0.087556, 0.089615, 0.088103]"
C=CCCC(=O)NC[C@H]1Cc2c(F)ccc(-c3ccncc3)c2O1,"[-0.36181, -0.023495, -0.1091, -0.259872, 0.570952, -0.591509, -0.42283, -0.052927, 0.192756, -0.196883, -0.136192, 0.269011, -0.148681, -0.265174, -0.086531, -0.08027, 0.127302, -0.194052, 0.096962, -0.361484, 0.096085, -0.1884, 0.205006, -0.26094, 0.137538, 0.130821, 0.086463, 0.090717, 0.088196, 0.115618, 0.102138, 0.313283, 0.088061, 0.093097, 0.061376, 0.112245, 0.100069, 0.141209, 0.11386, 0.118586, 0.083705, 0.084176, 0.120917]"
Cc1cc(C)c(CNC(C)C)c(-n2cc(Cl)cn2)n1,"[-0.405305, 0.337314, -0.284135, 0.183776, -0.375965, -0.083867, -0.011832, -0.463895, 0.250404, -0.383823, -0.401666, 0.243695, 0.122115, -0.130741, 0.037657, -0.089486, -0.075694, -0.24048, -0.438992, 0.129141, 0.129681, 0.127761, 0.129748, 0.123059, 0.12705, 0.124748, 0.049036, 0.073253, 0.225936, 0.034719, 0.106238, 0.112083, 0.102347, 0.106012, 0.112811, 0.108321, 0.149241, 0.139732]"
COc1cccc(Br)c1OC(=O)c1ccncc1,"[-0.133475, -0.181616, 0.184518, -0.227294, -0.055594, -0.166586, 0.030967, -0.087281, 0.105524, -0.270013, 0.579355, -0.488574, -0.014125, -0.137699, 0.095897, -0.326128, 0.097429, -0.134205, 0.099863, 0.114703, 0.103498, 0.126968, 0.117353, 0.126212, 0.132873, 0.090969, 0.091196, 0.125267]"
CCc1cccc(S(=O)(=O)Nc2nonc2C)c1,"[-0.320721, -0.122326, 0.119317, -0.122962, -0.079906, -0.090349, -0.116699, 1.190051, -0.555198, -0.532488, -0.533865, 0.272189, -0.302177, 0.060229, -0.244278, 0.160375, -0.373503, -0.14142, 0.106065, 0.103529, 0.106317, 0.083525, 0.082302, 0.118304, 0.118106, 0.125858, 0.331376, 0.142046, 0.141619, 0.147546, 0.127138]"
O=C(NN=C(CC)CC)C(=O)NC1CCCCC1,"[-0.506124, 0.412949, -0.232441, -0.256526, 0.239372, -0.157051, -0.315358, -0.156096, -0.314285, 0.421748, -0.543553, -0.407042, 0.173001, -0.186197, -0.120604, -0.126692, -0.122936, -0.182319, 0.268198, 0.090487, 0.087602, 0.106915, 0.108087, 0.09822, 0.091805, 0.098705, 0.108359, 0.110349, 0.106793, 0.308813, 0.0624, 0.080717, 0.081665, 0.068751, 0.070201, 0.066879, 0.065717, 0.069579, 0.069252, 0.08071, 0.07995]"
CCc1nsc(Oc2cncc(C(N)=O)c2)n1,"[-0.309265, -0.156567, 0.425701, -0.434902, 0.101936, 0.327543, -0.181714, 0.194058, 0.006419, -0.292525, 0.069814, -0.06834, 0.598834, -0.701551, -0.578158, -0.138296, -0.484522, 0.107365, 0.108238, 0.107667, 0.10606, 0.102973, 0.121584, 0.095988, 0.344335, 0.36745, 0.159874]"
CC(CSc1ccccc1)C(=O)N1CCCCC1C(N)=O,"[-0.351077, -0.029952, -0.158216, -0.118928, 0.070882, -0.153466, -0.083996, -0.117088, -0.084808, -0.149918, 0.472766, -0.558931, -0.186217, -0.023887, -0.152446, -0.121797, -0.162757, -0.00148, 0.584735, -0.692784, -0.57658, 0.112081, 0.123735, 0.111298, 0.083327, 0.1071, 0.100389, 0.116211, 0.105128, 0.101543, 0.10721, 0.113734, 0.073187, 0.085744, 0.075069, 0.085005, 0.073784, 0.075742, 0.093429, 0.081254, 0.091952, 0.345955, 0.33307]"
Nc1csc(S(=O)(=O)Nc2nc(C3CC3)cs2)c1,"[-0.657561, 0.301953, -0.312269, 0.150576, -0.222285, 1.190574, -0.537564, -0.551606, -0.540789, 0.347149, -0.468589, 0.231578, -0.052566, -0.221505, -0.229558, -0.322834, 0.021963, -0.182182, 0.327852, 0.32903, 0.175136, 0.35389, 0.098731, 0.112678, 0.11168, 0.114757, 0.115347, 0.162795, 0.153618]"
O=C1N2N(C(=O)C1c1c(CC)cc(C)cc1CC)CC(C)OC(C)C2,"[-0.490434, 0.482745, -0.142147, -0.133271, 0.493926, -0.491356, -0.253688, -0.02652, 0.075376, -0.123666, -0.322047, -0.234454, 0.172169, -0.373591, -0.229226, 0.075825, -0.118672, -0.317963, -0.112668, 0.235765, -0.400722, -0.343992, 0.229207, -0.396765, -0.118606, 0.152141, 0.076302, 0.087384, 0.105922, 0.102725, 0.103976, 0.112093, 0.117952, 0.116809, 0.117581, 0.104682, 0.063304, 0.088596, 0.104981, 0.104531, 0.104971, 0.102415, 0.112028, 0.027192, 0.120417, 0.117684, 0.121486, 0.028229, 0.12089, 0.118682, 0.120356, 0.097103, 0.114339]"
CC(=O)OC(C)c1ncc(C(F)(F)F)cc1Cl,"[-0.498291, 0.69906, -0.551932, -0.331924, 0.1976, -0.402381, 0.150481, -0.322235, 0.101993, -0.159706, 0.769883, -0.243024, -0.253985, -0.249862, -0.091552, 0.084953, -0.073799, 0.1519, 0.16112, 0.16131, 0.070715, 0.132291, 0.117214, 0.134525, 0.104098, 0.141549]"
CCN1CCc2c([nH]c3ccccc23)C1c1c(O)[nH]c(=O)[nH]c1=O,"[-0.350722, 0.022819, -0.235105, -0.030364, -0.161436, -0.078534, 0.102826, -0.341944, 0.169195, -0.209915, -0.11486, -0.140627, -0.137553, -0.041225, 0.084367, -0.354072, 0.487952, -0.440375, -0.49724, 0.71613, -0.613204, -0.492471, 0.560945, -0.553221, 0.100137, 0.108787, 0.110069, 0.040291, 0.06623, 0.059482, 0.070043, 0.086653, 0.074801, 0.31416, 0.119198, 0.096227, 0.097275, 0.102289, 0.078582, 0.416499, 0.358889, 0.349024]"
Cc1nc(-c2ccc(Br)cc2)c(N)n1N,"[-0.409588, 0.322762, -0.50062, 0.00728, 0.070162, -0.103741, -0.14231, 0.10845, -0.153238, -0.142108, -0.128664, 0.173804, -0.696251, 0.045461, -0.530286, 0.127261, 0.13407, 0.145912, 0.114016, 0.125742, 0.122982, 0.106116, 0.313468, 0.315049, 0.286672, 0.2876]"
CN(C(=O)c1ccnn1C)C12CC3CC(CC(C3)C1)C2,"[-0.223097, -0.156939, 0.447373, -0.53567, -0.029712, -0.245861, -0.025141, -0.330482, 0.216691, -0.25541, 0.246155, -0.23314, 0.050628, -0.19785, 0.053068, -0.190834, 0.049667, -0.195531, -0.247365, -0.247107, 0.09987, 0.106732, 0.108932, 0.14557, 0.121744, 0.117845, 0.131019, 0.127469, 0.0838, 0.081248, 0.049537, 0.070799, 0.070479, 0.047835, 0.069197, 0.075616, 0.046736, 0.070894, 0.070815, 0.082057, 0.095388, 0.09618, 0.080792]"
O=C1CC(=O)c2ccc(Br)c3cccc1c23,"[-0.4833, 0.479729, -0.383161, 0.478917, -0.483797, -0.09925, -0.041945, -0.141353, 0.090871, -0.096597, 0.017652, -0.091555, -0.086639, -0.054868, -0.094523, 0.057961, 0.165821, 0.165346, 0.122228, 0.133963, 0.104422, 0.12121, 0.118869]"
Fc1c(Cl)cc(N2CCNCC2)c(F)c1Cl,"[-0.126055, 0.160735, 0.044085, -0.088858, -0.239405, 0.087726, -0.130943, -0.058287, 0.006333, -0.44291, -0.007398, -0.054502, 0.142934, -0.125667, -0.065242, -0.0531, 0.137959, 0.069418, 0.091863, 0.060907, 0.055412, 0.243525, 0.08171, 0.064263, 0.064117, 0.081381]"
CN(C)C[C@H]1CCCC[C@]1(OCC1CC1)c1cccc(O)c1,"[-0.221346, -0.138636, -0.229584, -0.051053, -0.068597, -0.139777, -0.127605, -0.104941, -0.219824, 0.222375, -0.29005, 0.05224, -0.029203, -0.232432, -0.243693, 0.044263, -0.176371, -0.056276, -0.277105, 0.335726, -0.51036, -0.267108, 0.070765, 0.09383, 0.096579, 0.072541, 0.095207, 0.094994, 0.045958, 0.071551, 0.060902, 0.067684, 0.068554, 0.06259, 0.069022, 0.065306, 0.059109, 0.092827, 0.081296, 0.047183, 0.051843, 0.084611, 0.10771, 0.107829, 0.107129, 0.110584, 0.097315, 0.099812, 0.123247, 0.397286, 0.126095]"
O=C(O)c1nonc1S(=O)(=O)c1ccccc1,"[-0.495414, 0.646392, -0.520148, 0.028392, -0.126318, 0.10851, -0.1605, -0.011292, 1.043037, -0.539003, -0.538953, -0.1132, -0.066424, -0.08679, -0.049627, -0.085086, -0.071767, 0.435384, 0.123164, 0.119549, 0.114127, 0.118837, 0.12713]"
O=C(OCC)C1=C(Cc2ccc(C)cc2)C(=O)c2c(cccc2)C1=O,"[-0.509475, 0.597384, -0.285397, 0.121753, -0.368312, -0.194413, 0.050358, -0.20966, 0.099422, -0.146181, -0.15394, 0.153021, -0.374839, -0.157311, -0.148515, 0.389484, -0.415122, -0.051644, -0.045596, -0.085707, -0.069095, -0.075509, -0.083085, 0.421952, -0.429208, 0.067351, 0.072684, 0.118715, 0.116705, 0.12026, 0.116546, 0.104454, 0.104696, 0.106907, 0.117092, 0.117919, 0.116797, 0.108117, 0.111946, 0.119877, 0.115355, 0.115089, 0.119128]"
Cc1ccccc1-c1c(Br)noc1C(=O)O,"[-0.381866, 0.136871, -0.157562, -0.081264, -0.10601, -0.128302, 0.001546, -0.033524, 0.132378, -0.000814, -0.207282, -0.037242, 0.012878, 0.623056, -0.47421, -0.522195, 0.116729, 0.123182, 0.125792, 0.111513, 0.105735, 0.109289, 0.107245, 0.424057]"
CC(=O)OCC1OC(n2cnc(N)nc2=O)CC1OC(C)=O,"[-0.499897, 0.688892, -0.561037, -0.295123, 0.008815, 0.121253, -0.333528, 0.310312, -0.226647, 0.291493, -0.537754, 0.649041, -0.659501, -0.650336, 0.660347, -0.590212, -0.282624, 0.157698, -0.333289, 0.695378, -0.498898, -0.548879, 0.159626, 0.150362, 0.16307, 0.096933, 0.080692, 0.070418, 0.070753, 0.092071, 0.368491, 0.364493, 0.125497, 0.136912, 0.071638, 0.15598, 0.158799, 0.168759]"
CC(=O)N(C)C1CN(C2c3ccccc3CCc3ccccc32)C1,"[-0.475328, 0.565815, -0.595706, -0.162543, -0.211893, 0.084712, -0.111077, -0.193787, 0.053651, 0.005484, -0.145955, -0.110189, -0.099481, -0.163472, 0.086041, -0.165775, -0.149898, 0.078709, -0.155606, -0.099459, -0.10826, -0.146497, 0.008639, -0.092327, 0.150576, 0.145884, 0.144516, 0.093439, 0.102721, 0.122972, 0.064366, 0.077257, 0.082941, 0.022725, 0.102862, 0.102804, 0.101729, 0.105261, 0.079819, 0.074466, 0.081708, 0.084489, 0.102148, 0.103061, 0.103582, 0.097337, 0.07623, 0.081306]"
O=C(O)CC(c1ccccc1)c1nnc(C2CC2)o1,"[-0.553846, 0.705392, -0.554097, -0.304172, -0.080597, 0.082873, -0.153294, -0.092362, -0.108482, -0.082877, -0.143176, 0.339979, -0.302569, -0.330913, 0.363523, -0.103209, -0.212764, -0.204422, -0.224526, 0.420612, 0.143861, 0.137459, 0.105983, 0.112408, 0.106104, 0.10512, 0.104613, 0.106457, 0.123959, 0.12424, 0.12558, 0.122662, 0.12048]"
OC1(C#CCN2CCCC2)c2ccccc2Sc2ccccc21,"[-0.546888, 0.340309, -0.174474, -0.070643, 0.004891, -0.228271, -0.02807, -0.147093, -0.144916, -0.031059, -0.038945, -0.1142, -0.106811, -0.086309, -0.134301, 0.033665, -0.068182, 0.035095, -0.136083, -0.084717, -0.104489, -0.109502, -0.040285, 0.378296, 0.075318, 0.096159, 0.057187, 0.075082, 0.072665, 0.068319, 0.072369, 0.065638, 0.069956, 0.057846, 0.114587, 0.107793, 0.109078, 0.116833, 0.117099, 0.107926, 0.105724, 0.1134]"
Clc1cc2c(cc1)NC(=O)NC2(C#Cc1cncnc1)C1CC1,"[-0.141461, 0.134716, -0.172986, -0.054448, 0.210891, -0.174075, -0.139568, -0.449782, 0.692347, -0.627368, -0.50338, 0.285281, -0.122087, -0.115038, 0.050553, 0.106411, -0.360957, 0.252821, -0.359986, 0.107767, -0.084701, -0.223827, -0.229308, 0.128885, 0.128523, 0.129239, 0.331182, 0.332457, 0.104176, 0.087607, 0.107155, 0.10275, 0.11865, 0.111817, 0.121377, 0.114368]"
NCc1cccnc1-n1c(N)nc2cccc(F)c12,"[-0.676135, 0.044474, -0.017917, -0.066196, -0.14235, 0.099624, -0.375277, 0.263241, -0.20745, 0.525264, -0.669828, -0.563024, 0.188646, -0.195582, -0.083838, -0.264191, 0.228093, -0.148838, -0.028534, 0.28553, 0.286774, 0.053836, 0.074489, 0.110554, 0.123815, 0.094414, 0.341156, 0.35432, 0.122084, 0.104605, 0.138239]"
O=c1n(Cc2ccccn2)nc(-c2ccco2)n1C1CC1,"[-0.550953, 0.523574, -0.031954, -0.099581, 0.233401, -0.182054, -0.032367, -0.152684, 0.096809, -0.373883, -0.352006, 0.212989, 0.128218, -0.197863, -0.198251, 0.035279, -0.137255, -0.190452, 0.114422, -0.24967, -0.256349, 0.113579, 0.110864, 0.11935, 0.109104, 0.115728, 0.089005, 0.157869, 0.147931, 0.126832, 0.095779, 0.110419, 0.122164, 0.121973, 0.120033]"
O=C1c2ccccc2C(=O)N1C[C@@]1(C(=O)O)NCCS1(=O)=O,"[-0.465189, 0.492027, -0.066969, -0.073431, -0.071464, -0.075912, -0.072882, -0.069732, 0.489887, -0.47024, -0.241924, -0.051724, -0.051674, 0.629018, -0.521408, -0.524664, -0.413638, 0.039968, -0.331736, 1.08193, -0.564032, -0.57676, 0.125686, 0.112274, 0.113337, 0.125101, 0.107397, 0.112414, 0.447905, 0.274037, 0.072119, 0.101657, 0.163082, 0.155544]"
O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O,"[-0.792931, 1.286642, -0.653119, -0.68243, -0.142468, -0.46888, -0.213492, 0.072263, -0.04888, -0.510006, 0.28405, -0.202277, -0.072518, -0.175094, 0.005657, 0.005983, 1.282936, -0.798725, -0.678444, -0.664604, 0.455716, 0.469376, 0.41027, 0.123749, 0.127285, 0.126987, 0.142637, 0.118687, 0.1339, 0.121476, 0.471204, 0.465048]"
O=c1c(C2CCCCC2)c(O)[nH]c2c(-c3ccccn3)cnn12,"[-0.498013, 0.476764, -0.30809, 0.056474, -0.16427, -0.121651, -0.124675, -0.122042, -0.163147, 0.454992, -0.459957, -0.403937, 0.249501, -0.203398, 0.255932, -0.206432, -0.034769, -0.165269, 0.104864, -0.370168, 0.006291, -0.290095, -0.012174, 0.067614, 0.07049, 0.073251, 0.062528, 0.067567, 0.061754, 0.065349, 0.068113, 0.062731, 0.068478, 0.070172, 0.415011, 0.325774, 0.116393, 0.112636, 0.119051, 0.084727, 0.131633]"
O=C1O[C@H](CC(=O)C)[C@H](CC2=C(C)CCC2=O)C1=C,"[-0.515448, 0.562253, -0.305914, 0.19463, -0.337406, 0.579837, -0.502324, -0.480528, -0.060829, -0.14898, -0.130446, 0.178499, -0.379502, -0.181236, -0.263901, 0.442537, -0.499918, -0.041474, -0.249142, 0.061997, 0.122139, 0.124475, 0.139101, 0.152242, 0.152088, 0.083815, 0.08924, 0.092401, 0.125279, 0.132251, 0.136485, 0.098512, 0.097889, 0.118681, 0.117947, 0.150476, 0.144276]"
COc1ccc(N2CCN(C3CN(C(C)(C)C)C3)CC2)cc1,"[-0.12987, -0.221009, 0.250779, -0.208255, -0.151188, 0.139838, -0.243437, -0.045942, -0.05848, -0.232231, 0.082722, -0.090585, -0.263421, 0.337622, -0.41465, -0.4003, -0.402367, -0.086291, -0.038815, -0.039844, -0.152199, -0.232522, 0.09472, 0.107499, 0.094251, 0.127641, 0.114536, 0.055462, 0.078666, 0.085694, 0.058123, 0.030687, 0.063862, 0.074382, 0.116152, 0.106702, 0.106354, 0.110207, 0.112912, 0.109242, 0.107848, 0.110895, 0.113177, 0.065356, 0.074916, 0.056145, 0.06703, 0.053609, 0.074256, 0.114663, 0.115459]"
CCCc1noc(-c2cccn3c(CC(=O)N4CCCC4)nnc23)n1,"[-0.330969, -0.060502, -0.203341, 0.355501, -0.284436, -0.073368, 0.376034, -0.079407, -0.051724, -0.155936, 0.050737, -0.047337, 0.253303, -0.333803, 0.506326, -0.575109, -0.158997, -0.010026, -0.140407, -0.136924, -0.023357, -0.273756, -0.299686, 0.230572, -0.493746, 0.101426, 0.102818, 0.101602, 0.071805, 0.071029, 0.110372, 0.111036, 0.127748, 0.14097, 0.1241, 0.148945, 0.147379, 0.065746, 0.076119, 0.075834, 0.081974, 0.084398, 0.080502, 0.07165, 0.064907]"
O=C1O[C@]2(O)C(=O)C3=C[C@](CC)(C)CC[C@]3(O)[C@@]13[C@@H]2C(C)(C)CCC3,"[-0.491654, 0.574896, -0.358557, 0.374184, -0.502845, 0.337855, -0.437993, -0.142064, -0.037634, 0.169051, -0.127337, -0.322331, -0.378478, -0.167367, -0.229808, 0.296102, -0.551845, -0.095852, -0.17773, 0.229096, -0.382496, -0.380745, -0.189593, -0.118109, -0.156114, 0.387853, 0.107496, 0.074549, 0.072789, 0.105383, 0.100281, 0.101539, 0.114736, 0.115589, 0.115829, 0.085266, 0.07973, 0.09736, 0.097378, 0.383833, 0.103562, 0.113283, 0.104568, 0.111575, 0.111547, 0.095211, 0.111893, 0.076209, 0.086027, 0.075051, 0.077396, 0.087238, 0.074196]"
CNCc1cc(Br)cnc1OCC1CCCO1,"[-0.178427, -0.387646, -0.010468, -0.033928, -0.12415, 0.036121, -0.13277, 0.048869, -0.400337, 0.35248, -0.245154, -0.008708, 0.175379, -0.188167, -0.152077, 0.071762, -0.329469, 0.069052, 0.093029, 0.095379, 0.250725, 0.084467, 0.057071, 0.122177, 0.103227, 0.076962, 0.076494, 0.047032, 0.091065, 0.083806, 0.08028, 0.077789, 0.056879, 0.041255]"
CCc1nc(SC(C)C(=O)O)[nH]c(=O)c1C#N,"[-0.313635, -0.153764, 0.330562, -0.453303, 0.379219, -0.04272, -0.079686, -0.349789, 0.650909, -0.496988, -0.540368, -0.377778, 0.557082, -0.535548, -0.25012, 0.313434, -0.447723, 0.117962, 0.107788, 0.110359, 0.107357, 0.102877, 0.11612, 0.123114, 0.125124, 0.132518, 0.415587, 0.351411]"
O=c1cc(C2=NNC(=Cc3ccccc3)N2)[nH]c(=O)[nH]1,"[-0.561402, 0.60637, -0.388198, 0.22753, 0.238031, -0.284433, -0.205827, 0.322458, -0.426982, 0.145555, -0.164758, -0.092879, -0.120903, -0.09609, -0.158709, -0.386692, -0.407261, 0.7038, -0.603498, -0.493367, 0.164667, 0.305321, 0.13691, 0.102566, 0.102533, 0.102267, 0.103041, 0.10424, 0.331839, 0.33394, 0.359933]"
CC(C)CCC(C)(N)c1noc(C(F)(F)F)n1,"[-0.365995, 0.127661, -0.368877, -0.149569, -0.219124, 0.288106, -0.403015, -0.730901, 0.278517, -0.236827, -0.049566, 0.193003, 0.727206, -0.227203, -0.225628, -0.216113, -0.3883, 0.103984, 0.10219, 0.101051, 0.042402, 0.099831, 0.10332, 0.100454, 0.069258, 0.075171, 0.088963, 0.088887, 0.133926, 0.122287, 0.127966, 0.2997, 0.307238]"
N#Cc1c(N2CCCC2=O)sc2c1CCCCC2,"[-0.478861, 0.293882, -0.143994, 0.112818, -0.153943, -0.008191, -0.123492, -0.26098, 0.535001, -0.513876, 0.02059, -0.033699, 0.019188, -0.142597, -0.117407, -0.129698, -0.112957, -0.136283, 0.085034, 0.084789, 0.090226, 0.089348, 0.124654, 0.126131, 0.088241, 0.087997, 0.070295, 0.072611, 0.066928, 0.066094, 0.072783, 0.06984, 0.091334, 0.088195]"
S(=O)(=O)(c1ccc(C)cc1)c1c(=O)c2c(n(C)c1O)cccc2,"[1.143957, -0.555082, -0.527692, -0.123631, -0.071266, -0.159458, 0.195272, -0.383804, -0.163316, -0.038536, -0.5251, 0.429565, -0.5275, -0.115697, 0.170354, -0.092888, -0.218459, 0.50832, -0.581748, -0.204908, -0.053539, -0.132039, -0.069376, 0.121501, 0.121801, 0.123689, 0.125194, 0.129228, 0.123614, 0.128195, 0.111341, 0.111957, 0.131336, 0.427135, 0.115855, 0.106106, 0.108345, 0.111271]"
C=C1[C@@H](O)C[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC(=O)O,"[-0.391506, 0.064672, 0.219606, -0.577971, -0.216896, -0.053696, 0.038126, -0.37425, 0.639922, -0.556358, -0.546832, -0.17277, -0.102378, -0.185718, 0.14057, -0.390908, -0.034544, -0.306564, 0.705401, -0.571733, -0.559766, 0.139104, 0.139851, 0.027592, 0.370682, 0.095501, 0.094978, 0.066878, 0.115295, 0.119917, 0.112494, 0.42041, 0.075236, 0.082092, 0.071673, 0.069823, 0.078554, 0.062959, 0.119306, 0.107939, 0.114377, 0.078221, 0.116704, 0.132821, 0.421186]"
Nc1nc(N)nc(SCCS(=O)(=O)O)n1,"[-0.671844, 0.646181, -0.643757, 0.653776, -0.667333, -0.5867, 0.412451, -0.066384, -0.120731, -0.317158, 1.31796, -0.587795, -0.607498, -0.663738, -0.567989, 0.353291, 0.359306, 0.355269, 0.35899, 0.133212, 0.126232, 0.167173, 0.155806, 0.461281]"
O=C(NC(C(=O)NO)C)c1cc(OC2CCCC2)c(OC)cc1,"[-0.56566, 0.539687, -0.433317, 0.100183, 0.469776, -0.530231, -0.252817, -0.396755, -0.38179, -0.057315, -0.201412, 0.15552, -0.288152, 0.20918, -0.196136, -0.112462, -0.118809, -0.183421, 0.160439, -0.178137, -0.13468, -0.221176, -0.113763, 0.294361, 0.087858, 0.301254, 0.381513, 0.128807, 0.121072, 0.12411, 0.13481, 0.026811, 0.083411, 0.077999, 0.064577, 0.067107, 0.062293, 0.065767, 0.073219, 0.087283, 0.11236, 0.099517, 0.099525, 0.123482, 0.114113]"
CN1CCC(n2c(C(C)(C)N)nc3cccnc23)CC1,"[-0.232412, -0.181917, -0.01172, -0.205946, 0.144677, -0.14623, 0.239305, 0.325636, -0.399752, -0.402111, -0.708586, -0.491373, 0.110674, -0.104482, -0.177423, 0.075156, -0.37548, 0.231239, -0.204139, -0.017522, 0.074279, 0.099237, 0.096715, 0.05343, 0.050151, 0.08691, 0.094871, 0.049291, 0.124015, 0.125132, 0.116932, 0.116978, 0.125466, 0.126013, 0.2882, 0.288114, 0.124517, 0.117275, 0.084279, 0.08159, 0.091258, 0.04351, 0.074243]"
CN(CCN)C1CCN(C(=O)OCc2ccccc2)C1,"[-0.23072, -0.179285, -0.078618, 0.047701, -0.691122, 0.104977, -0.199704, -0.000981, -0.218794, 0.654023, -0.602448, -0.310663, 0.038037, 0.068119, -0.15225, -0.095511, -0.110967, -0.095208, -0.137571, -0.061602, 0.100526, 0.077564, 0.1036, 0.051541, 0.07217, 0.061699, 0.055352, 0.275945, 0.26755, 0.032351, 0.088009, 0.089437, 0.079651, 0.059911, 0.081095, 0.081682, 0.108805, 0.104281, 0.103811, 0.103551, 0.10579, 0.075285, 0.072982]"
S(C1=N[C@@H]2[C@H](O1)[C@@H](O)[C@H](O)[C@@H](CO)O2)CCCC,"[-0.065605, 0.376756, -0.537559, 0.270799, 0.083154, -0.27811, 0.147336, -0.563841, 0.111959, -0.569726, 0.101009, 0.040299, -0.551494, -0.32019, -0.133315, -0.114449, -0.07847, -0.328344, 0.049843, 0.086681, 0.070418, 0.385843, 0.047029, 0.385087, 0.069809, 0.061852, 0.054209, 0.392813, 0.102442, 0.109081, 0.077552, 0.086912, 0.068988, 0.064027, 0.097574, 0.100667, 0.098969]"
Cc1nc(Br)c(C(=O)O)c(C(=O)O)c1C,"[-0.403478, 0.292187, -0.376247, 0.238865, -0.093747, -0.150596, 0.66283, -0.534402, -0.530396, -0.056935, 0.652752, -0.533472, -0.526244, 0.061992, -0.366486, 0.135192, 0.13906, 0.136852, 0.431256, 0.43459, 0.132402, 0.12712, 0.126905]"
COC(=O)C1C2C1N(Cc1ccccc1)C(=O)N2Cc1ccccc1,"[-0.12395, -0.256552, 0.608158, -0.546755, -0.273231, 0.041869, 0.013573, -0.199594, -0.046261, 0.077918, -0.141779, -0.095785, -0.102187, -0.092576, -0.147211, 0.559685, -0.575826, -0.231177, -0.056378, 0.071819, -0.153149, -0.091788, -0.107626, -0.091072, -0.132918, 0.102728, 0.103411, 0.110246, 0.137978, 0.110011, 0.102939, 0.077674, 0.096098, 0.113872, 0.106409, 0.104142, 0.104618, 0.105222, 0.101604, 0.088884, 0.105424, 0.104214, 0.104194, 0.104879, 0.108243]"
Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@H]4[C@@H](C2)NCC[C@]314,"[-0.482262, 0.206993, -0.217067, -0.167966, 0.068882, -0.097931, 0.076487, -0.281659, 0.114663, 0.066832, -0.328419, 0.174617, -0.205914, -0.104043, -0.136982, -0.127819, -0.045146, -0.061186, -0.162817, -0.058996, 0.154223, -0.215661, -0.465616, 0.027673, -0.187588, 0.065484, 0.392919, 0.125971, 0.106182, 0.071017, 0.316291, 0.120663, 0.098914, 0.100196, 0.106236, 0.088719, 0.087219, 0.066481, 0.039121, 0.088068, 0.076041, 0.251824, 0.025643, 0.062485, 0.08468, 0.082546]"
CCCC1C(c2ccco2)NC(c2ccco2)CC1(C)O,"[-0.321805, -0.082839, -0.150973, -0.108288, 0.069534, 0.19167, -0.244127, -0.202103, 0.010292, -0.170549, -0.46628, 0.102609, 0.170191, -0.259841, -0.205042, 0.013559, -0.147297, -0.279511, 0.365616, -0.404216, -0.586837, 0.098353, 0.09665, 0.095652, 0.062274, 0.063431, 0.071683, 0.065976, 0.066789, 0.053583, 0.147941, 0.139006, 0.112569, 0.249912, 0.050231, 0.147182, 0.138748, 0.112813, 0.093832, 0.09976, 0.123297, 0.110315, 0.127444, 0.378795]"
CN1CC[C@]2(C)c3ccc(O)cc3C[C@@H]3CCC[C@H]1[C@@]23C,"[-0.234092, -0.194859, -0.017774, -0.198282, 0.110207, -0.388343, -0.022591, -0.113408, -0.243555, 0.326116, -0.510245, -0.323938, 0.097005, -0.192606, -0.013055, -0.145102, -0.115608, -0.160303, 0.073998, 0.071007, -0.374765, 0.098952, 0.073848, 0.095489, 0.041358, 0.063863, 0.084049, 0.080434, 0.100252, 0.107832, 0.114793, 0.10106, 0.12682, 0.394146, 0.125429, 0.086029, 0.085764, 0.05034, 0.067901, 0.064001, 0.065478, 0.062449, 0.066693, 0.075568, 0.025406, 0.106247, 0.101642, 0.104346]"
COCC1CN(Cc2c[nH]c3c2N=CNC3N)CC1O,"[-0.143709, -0.238253, 0.035496, -0.110116, -0.052434, -0.210385, -0.035417, -0.073237, -0.099304, -0.244466, -0.005434, 0.079645, -0.474077, 0.231569, -0.416671, 0.317289, -0.754983, -0.098524, 0.242514, -0.593803, 0.085919, 0.090168, 0.105738, 0.054176, 0.059505, 0.077105, 0.056567, 0.074388, 0.076393, 0.037347, 0.113116, 0.307841, 0.075318, 0.30503, 0.033628, 0.300273, 0.291179, 0.068839, 0.058168, 0.028718, 0.344883]"
COC(=O)N1[C@@H]2C=C[C@@H](CC2)[C@@H]1c1ccc(N)cc1,"[-0.120332, -0.271623, 0.658402, -0.621865, -0.277035, 0.145251, -0.163946, -0.109562, -0.016615, -0.146573, -0.176805, 0.076782, 0.011726, -0.111375, -0.231227, 0.292376, -0.689518, -0.233895, -0.125475, 0.098535, 0.100988, 0.106999, 0.074707, 0.111425, 0.103769, 0.07742, 0.075509, 0.074147, 0.082335, 0.0827, 0.053398, 0.093899, 0.116289, 0.321376, 0.320548, 0.11414, 0.103126]"
O=c1ccc(=O)n2n1CN(c1ccc(Cl)c(Cl)c1)C2,"[-0.531282, 0.472837, -0.152287, -0.15685, 0.467266, -0.532236, -0.111756, -0.114556, 0.057616, -0.223575, 0.189784, -0.179184, -0.112215, 0.073228, -0.108185, 0.109501, -0.096903, -0.232397, 0.051443, 0.159699, 0.160097, 0.084086, 0.115637, 0.121365, 0.133675, 0.146083, 0.117446, 0.091663]"
O=C(OC(c1ccc(OC(=O)C)cc1)c1ccccc1)OC,"[-0.577219, 0.758983, -0.332111, 0.134294, 0.030946, -0.105687, -0.197184, 0.252034, -0.316615, 0.693976, -0.540067, -0.506558, -0.197454, -0.109373, 0.02938, -0.124116, -0.092343, -0.098183, -0.093243, -0.134571, -0.280085, -0.116963, 0.073758, 0.115733, 0.137862, 0.164577, 0.162989, 0.161723, 0.138347, 0.113643, 0.105485, 0.105316, 0.104331, 0.104514, 0.110673, 0.105368, 0.113682, 0.104159]"
CC1=CCCC2(C)CC3OC(=O)C(CN4CCCC4)C3C=C12,"[-0.368546, 0.087917, -0.168022, -0.108012, -0.178773, 0.168675, -0.387505, -0.244243, 0.177028, -0.317734, 0.588719, -0.519108, -0.173375, -0.043505, -0.216401, -0.021238, -0.127482, -0.127144, -0.023737, -0.052667, -0.185682, 0.002482, 0.111005, 0.115419, 0.112008, 0.094122, 0.079465, 0.076154, 0.081852, 0.077246, 0.110297, 0.10753, 0.112481, 0.098442, 0.093681, 0.052389, 0.113845, 0.078179, 0.073817, 0.04919, 0.041696, 0.069193, 0.067566, 0.068977, 0.067937, 0.048669, 0.054064, 0.084242, 0.098888]"
O=C(OC)N1N=C(c2ccccc2)C1c1ccccc1,"[-0.547874, 0.663653, -0.274347, -0.123239, -0.156634, -0.270499, 0.14404, 0.031677, -0.1082, -0.09364, -0.086425, -0.094756, -0.111263, 0.000148, 0.061909, -0.129878, -0.088687, -0.100736, -0.090827, -0.142419, 0.112733, 0.104425, 0.106093, 0.117324, 0.111186, 0.108097, 0.111445, 0.099597, 0.108435, 0.109738, 0.108864, 0.106239, 0.105519, 0.108301]"
O=C(c1cnccn1)N1CCC2(CC1)CC(c1cccs1)=CO2,"[-0.558973, 0.435014, 0.089566, 0.037668, -0.276788, 0.049437, 0.052922, -0.288886, -0.146017, -0.008096, -0.2389, 0.318602, -0.239749, -0.013904, -0.240136, -0.059372, 0.008655, -0.194766, -0.110793, -0.213093, 0.042829, 0.038272, -0.261073, 0.111222, 0.101216, 0.101925, 0.097929, 0.070413, 0.106859, 0.108456, 0.11785, 0.100459, 0.079644, 0.067316, 0.099166, 0.10053, 0.124212, 0.121931, 0.149333, 0.119122]"
CC(C(=O)O)C1NC(=O)C1NC(=O)OCc1ccccc1,"[-0.338995, -0.138462, 0.658465, -0.52586, -0.546451, 0.099986, -0.447964, 0.517153, -0.533475, -0.001184, -0.465087, 0.708934, -0.609171, -0.29916, 0.036287, 0.065187, -0.142865, -0.092699, -0.106549, -0.093125, -0.149751, 0.124182, 0.119657, 0.119941, 0.086409, 0.418967, 0.066948, 0.328392, 0.111853, 0.32408, 0.091639, 0.087719, 0.105734, 0.106931, 0.10182, 0.103637, 0.106875]"
COc1ccc(F)cc1C1(CN)NC(=O)NC1=O,"[-0.133035, -0.191118, 0.199446, -0.203227, -0.204146, 0.282118, -0.167808, -0.252891, -0.044422, 0.11765, 0.000642, -0.669153, -0.51048, 0.69536, -0.594422, -0.507256, 0.536699, -0.502263, 0.11321, 0.101426, 0.100994, 0.126577, 0.143203, 0.143942, 0.086834, 0.059189, 0.282563, 0.29059, 0.328206, 0.371575]"
CC1C=c2c(nc3nnc(SCc4ccccc4)n3c2=O)S1,"[-0.359325, 0.059399, 0.008435, -0.143349, 0.222191, -0.409572, 0.395307, -0.297013, -0.282007, 0.228708, -0.025879, -0.186227, 0.105759, -0.143756, -0.091134, -0.100155, -0.09091, -0.14279, -0.219289, 0.552501, -0.466462, -0.035312, 0.131689, 0.128887, 0.12354, 0.113079, 0.142543, 0.122441, 0.121735, 0.111027, 0.105708, 0.105389, 0.103337, 0.111504]"
O=C(c1oc(=O)c2ccccc2c1-c1ccccc1)N1CCOCC1,"[-0.527498, 0.440985, 0.110376, -0.229619, 0.568419, -0.515999, -0.116662, -0.071455, -0.100183, -0.055632, -0.134868, 0.088345, -0.11116, 0.076981, -0.122504, -0.091377, -0.102551, -0.09664, -0.140175, -0.157382, -0.061309, 0.044754, -0.304734, 0.049238, -0.069045, 0.120271, 0.11436, 0.113839, 0.112478, 0.111989, 0.107176, 0.104021, 0.105431, 0.108544, 0.106323, 0.083547, 0.07755, 0.057888, 0.079397, 0.0537, 0.084487, 0.088695]"
O=C1c2ccccc2C2N1CCC1CCc3ccccc3N21,"[-0.534484, 0.479079, -0.086946, -0.079242, -0.105449, -0.07222, -0.121855, 0.015011, 0.183351, -0.246451, -0.004492, -0.210772, 0.144061, -0.179393, -0.154411, 0.016608, -0.138791, -0.143404, -0.090983, -0.209517, 0.137828, -0.233653, 0.114697, 0.110029, 0.108089, 0.104608, 0.047476, 0.076846, 0.089784, 0.095985, 0.102599, 0.034532, 0.083348, 0.085306, 0.081549, 0.086833, 0.103249, 0.100952, 0.103645, 0.106599]"
COc1cc(OC)c(-c2cc(N)c(=O)[nH]n2)c(OC)c1,"[-0.127072, -0.208612, 0.320965, -0.41982, 0.276932, -0.196837, -0.124957, -0.244628, 0.230895, -0.299352, 0.203599, -0.618211, 0.428996, -0.587149, -0.203239, -0.284523, 0.270151, -0.196196, -0.130663, -0.407696, 0.097228, 0.097677, 0.10848, 0.123057, 0.109036, 0.096958, 0.099149, 0.142841, 0.33861, 0.336245, 0.321889, 0.099697, 0.110241, 0.097755, 0.138554]"
CC(C)(C)C1CCCCC1NS(=O)(=O)CC(=O)O,"[-0.384236, 0.244084, -0.384756, -0.396682, -0.092605, -0.145, -0.124071, -0.122004, -0.173325, 0.160422, -0.585999, 1.225851, -0.590923, -0.575978, -0.461159, 0.726728, -0.537317, -0.536074, 0.107697, 0.105346, 0.103604, 0.108798, 0.105226, 0.102937, 0.105018, 0.11266, 0.10634, 0.060563, 0.07677, 0.06366, 0.068129, 0.065314, 0.066, 0.073019, 0.082412, 0.07661, 0.049261, 0.303336, 0.190837, 0.190768, 0.428739]"
NCC1(c2c(Cl)cccc2Cl)CCOCC1,"[-0.668122, 0.011665, 0.120613, -0.060158, 0.120087, -0.100137, -0.167857, -0.058048, -0.172252, 0.114508, -0.086579, -0.23715, 0.08177, -0.317106, 0.076533, -0.230764, 0.285835, 0.266143, 0.068158, 0.03197, 0.12669, 0.121212, 0.12608, 0.093982, 0.082153, 0.034541, 0.057871, 0.067256, 0.036621, 0.087721, 0.086764]"
Brc1ncccc1NCc1cccs1,"[-0.127597, 0.145252, -0.334196, 0.063041, -0.127867, -0.138706, 0.156511, -0.377522, -0.005759, -0.007465, -0.179596, -0.114987, -0.187344, 0.054602, 0.08891, 0.118324, 0.118, 0.260293, 0.098474, 0.093136, 0.12976, 0.123236, 0.151501]"
CC(C)(C(=O)O)C(C)(O)c1cc(F)c(Cl)cc1Cl,"[-0.371438, 0.004213, -0.374448, 0.648049, -0.530582, -0.551308, 0.330325, -0.445536, -0.566017, -0.005456, -0.218713, 0.23072, -0.140246, 0.047828, -0.083236, -0.204408, 0.126379, -0.099575, 0.124181, 0.120816, 0.112065, 0.114993, 0.125088, 0.119158, 0.43668, 0.136829, 0.129848, 0.12459, 0.370143, 0.143286, 0.145772]"
S=C(NC)C1(c2cnccc2)/C(=C/C#N)CCCC1,"[-0.513674, 0.262643, -0.236476, -0.186533, 0.015596, 0.02781, 0.067656, -0.342915, 0.089173, -0.141083, -0.086103, 0.137721, -0.238208, 0.332678, -0.470319, -0.178577, -0.117243, -0.121029, -0.174788, 0.297802, 0.119536, 0.10298, 0.10908, 0.083561, 0.084107, 0.118842, 0.103133, 0.149296, 0.103729, 0.106255, 0.071571, 0.083146, 0.081543, 0.074369, 0.084472, 0.10025]"
Cc1ccc(CN(C)C(=O)C(C)(C)n2cc(Br)cn2)o1,"[-0.404684, 0.28153, -0.286511, -0.237109, 0.176177, -0.091749, -0.131343, -0.226367, 0.417407, -0.516358, 0.185424, -0.399129, -0.403067, 0.123315, -0.127061, -0.007761, -0.091764, -0.067781, -0.278344, -0.217768, 0.139515, 0.12819, 0.130106, 0.146384, 0.150603, 0.10637, 0.105149, 0.11018, 0.109514, 0.107769, 0.142272, 0.12394, 0.130275, 0.123055, 0.131325, 0.132529, 0.148923, 0.136845]"
COc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1N,"[-0.131517, -0.201374, 0.145968, -0.220757, -0.117062, -0.150304, -0.10798, -0.021325, -0.47538, 0.694868, -0.243153, -0.219591, -0.21861, 0.704451, -0.231812, -0.214877, -0.237564, 0.205466, -0.642178, 0.108397, 0.095841, 0.097887, 0.122356, 0.107381, 0.102142, 0.407995, 0.322768, 0.31796]"
O=C1O[C@@H]2[C@@]3(O)OO[C@@]4([C@](C)([C@H](O)CC4)CC[C@H]2[C@H]1C)C3,"[-0.523934, 0.602818, -0.30997, 0.054084, 0.437583, -0.552886, -0.252897, -0.170892, 0.248372, 0.033952, -0.383945, 0.220065, -0.572704, -0.205533, -0.20233, -0.174244, -0.136732, -0.047319, -0.096819, -0.336385, -0.331713, 0.073154, 0.402669, 0.116808, 0.113188, 0.111925, 0.049696, 0.375647, 0.087077, 0.08313, 0.096655, 0.086155, 0.070843, 0.082816, 0.080049, 0.083581, 0.072404, 0.105613, 0.116369, 0.117559, 0.119827, 0.122923, 0.133339]"
N#Cc1nc2ccccc2n1C(=O)CN1CCc2ccccc2C1,"[-0.370294, 0.238777, 0.287436, -0.392138, 0.152358, -0.136508, -0.09964, -0.073808, -0.173143, 0.113865, -0.186171, 0.549407, -0.43277, -0.180137, -0.191466, -0.036297, -0.194319, 0.063947, -0.155605, -0.105129, -0.108732, -0.150485, 0.023428, -0.070589, 0.132457, 0.114972, 0.115803, 0.113692, 0.093863, 0.128333, 0.076493, 0.080274, 0.100484, 0.08329, 0.108133, 0.10312, 0.103438, 0.106503, 0.08462, 0.082542]"
CC(C(=O)O)N1CCc2c(Cl)cc(Cl)cc2C1,"[-0.383886, 0.020289, 0.653877, -0.540572, -0.55305, -0.220276, -0.023064, -0.181229, -0.003576, 0.122862, -0.114694, -0.24164, 0.173075, -0.1309, -0.224736, 0.084448, -0.068897, 0.119403, 0.122681, 0.126799, 0.083309, 0.418364, 0.080695, 0.055298, 0.089367, 0.095581, 0.145718, 0.133875, 0.091836, 0.069043]"
O=C1[C@@H]([C@@H](c2ccccc2)C=C)C[C@@H](O)[C@H](OC)C1,"[-0.462294, 0.496821, -0.127452, -0.031026, 0.087884, -0.139573, -0.097372, -0.111035, -0.092032, -0.152084, -0.05775, -0.335062, -0.206352, 0.181225, -0.561092, 0.132165, -0.27983, -0.129278, -0.333252, 0.093952, 0.076478, 0.102829, 0.102674, 0.100542, 0.099223, 0.106211, 0.093863, 0.130178, 0.129353, 0.096772, 0.099512, 0.045863, 0.36971, 0.054068, 0.103141, 0.081853, 0.084724, 0.132385, 0.114057]"
N1=C(Nc2ccccc2)N(CCc2ccccc2)[C@@H](C)C1,"[-0.525757, 0.453861, -0.423927, 0.249585, -0.219765, -0.084531, -0.136593, -0.077707, -0.194695, -0.266447, -0.011501, -0.207051, 0.111939, -0.160967, -0.093769, -0.116598, -0.094035, -0.161292, 0.157964, -0.392785, -0.020008, 0.305613, 0.119463, 0.103538, 0.10053, 0.102998, 0.111798, 0.063881, 0.070266, 0.089889, 0.09111, 0.10595, 0.10286, 0.103857, 0.102601, 0.107458, 0.036674, 0.125192, 0.106979, 0.119174, 0.071397, 0.072852]"
O=c1ccc2cc(Cl)ccc2n1CN1CCNCC1,"[-0.565359, 0.502111, -0.242104, -0.057225, 0.018952, -0.192621, 0.139926, -0.143987, -0.126415, -0.168121, 0.165968, -0.168876, 0.060444, -0.221704, -0.049058, 0.010549, -0.446685, -0.010712, -0.056467, 0.141328, 0.126483, 0.133458, 0.130001, 0.11637, 0.077186, 0.082061, 0.06886, 0.056652, 0.059672, 0.050092, 0.24137, 0.054652, 0.076835, 0.056507, 0.079859]"
COc1ccc(C(C)C(=O)O)c(Br)c1,"[-0.134704, -0.216119, 0.274785, -0.237634, -0.105191, 0.011032, -0.09604, -0.342991, 0.657168, -0.600578, -0.545171, 0.080628, -0.104115, -0.267715, 0.10323, 0.102425, 0.114774, 0.131688, 0.12602, 0.122286, 0.117967, 0.100801, 0.119063, 0.441281, 0.147109]"
Cc1ccc(-n2nc(C(=O)OC(C)(C)C)[nH]c2=O)cc1,"[-0.377052, 0.149817, -0.143847, -0.180651, 0.161087, -0.009019, -0.273338, 0.160734, 0.54379, -0.49815, -0.308005, 0.448268, -0.437191, -0.426041, -0.438903, -0.420165, 0.592931, -0.560101, -0.17269, -0.147228, 0.118743, 0.117106, 0.118708, 0.114642, 0.128547, 0.125726, 0.130879, 0.126193, 0.1253, 0.124721, 0.125804, 0.126766, 0.126632, 0.131273, 0.360068, 0.121094, 0.113552]"
S1C(c2ccc(C)cc2)=NC(=O)C1(OC)Nc1ccc(OC)cc1,"[-0.140913, 0.272249, 0.008356, -0.099128, -0.156088, 0.188475, -0.384155, -0.165371, -0.076387, -0.471016, 0.488142, -0.435069, 0.275665, -0.248803, -0.129616, -0.507092, 0.193651, -0.152037, -0.20763, 0.261123, -0.218709, -0.130996, -0.239837, -0.138887, 0.109431, 0.11888, 0.127645, 0.125186, 0.122111, 0.119024, 0.114375, 0.098703, 0.084144, 0.111848, 0.2936, 0.123666, 0.126843, 0.095197, 0.108257, 0.096343, 0.121342, 0.117476]"
O=C(C1=C(O)c2ccccc2S1(=O)=O)N1CCOCC1,"[-0.537349, 0.531933, -0.397069, 0.315156, -0.416084, -0.025325, -0.10978, -0.069134, -0.077665, -0.061846, -0.107028, 1.082739, -0.553393, -0.567423, -0.168106, -0.064848, 0.036946, -0.299162, 0.036756, -0.079605, 0.408294, 0.11544, 0.117568, 0.119966, 0.127712, 0.100966, 0.085151, 0.083211, 0.05646, 0.050907, 0.081848, 0.0902, 0.092564]"
P(=O)(OC1CC(C)(C)N(O)C(C)(C)C1)(N1CC1)N1CC1,"[1.278202, -0.771094, -0.468573, 0.262929, -0.269246, 0.283529, -0.413127, -0.403041, -0.119906, -0.430589, 0.286186, -0.407781, -0.415737, -0.273287, -0.424013, -0.073222, -0.076864, -0.449747, -0.071811, -0.078714, 0.052054, 0.107325, 0.097394, 0.112955, 0.113203, 0.107584, 0.115388, 0.109888, 0.111441, 0.361293, 0.107692, 0.118447, 0.108892, 0.117826, 0.108088, 0.119182, 0.093979, 0.106598, 0.110509, 0.109703, 0.106845, 0.103696, 0.112102, 0.108774, 0.104573, 0.110475]"
CCOC1CC(NC2CCCCCCC2)C1OC,"[-0.364368, 0.116512, -0.287353, 0.139718, -0.291728, 0.118576, -0.496141, 0.162793, -0.173843, -0.112724, -0.118345, -0.129784, -0.114483, -0.107637, -0.178346, 0.094142, -0.237721, -0.130726, 0.107832, 0.113492, 0.112313, 0.039342, 0.042545, 0.025636, 0.104453, 0.08643, 0.044688, 0.23702, 0.013519, 0.073555, 0.075835, 0.059783, 0.065178, 0.058638, 0.058176, 0.060581, 0.0602, 0.057825, 0.059787, 0.062156, 0.063137, 0.070798, 0.077053, 0.031138, 0.080642, 0.093959, 0.075746]"
CCOC1COCC1NC(=O)c1scc2c1OCCO2,"[-0.359797, 0.107759, -0.318989, 0.117589, 0.007189, -0.301821, 0.010111, 0.081216, -0.439758, 0.552383, -0.563689, -0.252648, 0.107122, -0.292249, 0.145276, 0.136028, -0.210082, 0.016532, 0.01388, -0.22916, 0.110926, 0.109665, 0.108499, 0.053156, 0.043477, 0.049449, 0.07173, 0.065293, 0.060186, 0.080162, 0.083899, 0.285649, 0.180359, 0.085658, 0.102224, 0.080233, 0.102542]"
O=C(NN=C1OCC=C1)c1ccc(N2CCOCC2)cc1,"[-0.532983, 0.51335, -0.272097, -0.293211, 0.34486, -0.267525, 0.047115, -0.070038, -0.228525, -0.09231, -0.102769, -0.209431, 0.193018, -0.160329, -0.070755, 0.047009, -0.305848, 0.042074, -0.066369, -0.214732, -0.08546, 0.270642, 0.095343, 0.094803, 0.136355, 0.154944, 0.109113, 0.115951, 0.070616, 0.086431, 0.053704, 0.077559, 0.074614, 0.054742, 0.092375, 0.069548, 0.111092, 0.117123]"
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=CC[C@H]12,"[-0.560774, 0.586201, -0.313383, 0.120953, -0.147, -0.087788, -0.106248, -0.094146, -0.16242, -0.420315, 0.009201, 0.483928, -0.435664, -0.269394, 0.009467, 0.630512, -0.53358, -0.551946, -0.113065, -0.162158, 0.080797, 0.116115, 0.132561, 0.110149, 0.104354, 0.10227, 0.105174, 0.106328, 0.295835, 0.112633, 0.425252, 0.140254, 0.097684, 0.110492, 0.077721]"
CN1CC2(CC(NC(=O)OC(C)(C)C)CCN2)C1,"[-0.22484, -0.175916, -0.133965, 0.244355, -0.251195, 0.195448, -0.517483, 0.730782, -0.631731, -0.354263, 0.454572, -0.437643, -0.439406, -0.425122, -0.212632, 0.032011, -0.474843, -0.122883, 0.096124, 0.069251, 0.095068, 0.077079, 0.072265, 0.097301, 0.090375, 0.055962, 0.312492, 0.124347, 0.120943, 0.127332, 0.129384, 0.124048, 0.121416, 0.120876, 0.121932, 0.121305, 0.080084, 0.084977, 0.031519, 0.064933, 0.255504, 0.077255, 0.07298]"
O=C(OCC)C1Nc2c(cccc2)N(C)n2c1ccc2,"[-0.514115, 0.58451, -0.283594, 0.125331, -0.36461, -0.019808, -0.401256, 0.176436, 0.032646, -0.167282, -0.138449, -0.090289, -0.203385, -0.049566, -0.250355, 0.078379, 0.040434, -0.249058, -0.20154, -0.129617, 0.067489, 0.066605, 0.117428, 0.118811, 0.116874, 0.089672, 0.279056, 0.112624, 0.102514, 0.104693, 0.118346, 0.123368, 0.103174, 0.120702, 0.132235, 0.128043, 0.123553]"
O=c1c(I)cc(F)cn1CC1CCOCO1,"[-0.55751, 0.444346, -0.080359, -0.043409, -0.164401, 0.21751, -0.150054, -0.117208, -0.019512, -0.093276, 0.181536, -0.245171, 0.084909, -0.343871, 0.232346, -0.327127, 0.16003, 0.146923, 0.101912, 0.11044, 0.05087, 0.100406, 0.097005, 0.071884, 0.043163, 0.033606, 0.065011]"
Cc1sc2nc(-c3ccncc3)c(N)n2c1-c1ccco1,"[-0.350754, 0.034973, 0.012495, 0.206214, -0.447962, -0.018523, 0.121827, -0.214032, 0.093806, -0.373354, 0.094508, -0.187688, 0.272547, -0.653903, -0.11449, 0.023275, 0.161761, -0.218544, -0.192579, 0.031451, -0.154051, 0.130031, 0.133247, 0.132679, 0.117072, 0.083676, 0.085191, 0.124803, 0.306696, 0.329247, 0.16061, 0.148683, 0.121089]"
CN(C)C(=O)Sc1cnc2nc(C#N)c(C#N)n2c1,"[-0.214286, -0.054919, -0.222085, 0.42925, -0.509573, -0.133486, -0.00691, 0.139259, -0.349138, 0.433644, -0.43126, 0.145866, 0.275898, -0.374381, 0.007248, 0.250391, -0.38015, -0.007194, 0.037795, 0.127491, 0.112949, 0.109669, 0.130677, 0.110918, 0.109054, 0.119651, 0.143623]"
C=CCC(=O)OCC(=O)Nc1ccccc1Cl,"[-0.346323, -0.006883, -0.28733, 0.632782, -0.522664, -0.268338, -0.063604, 0.535097, -0.533896, -0.446218, 0.176435, -0.165123, -0.091476, -0.086903, -0.150981, 0.074519, -0.10168, 0.134785, 0.139938, 0.095507, 0.143247, 0.135209, 0.115782, 0.10342, 0.307069, 0.128546, 0.106597, 0.112525, 0.129962]"
COC(=O)c1sccc1NS(=O)(=O)CC#N,"[-0.125698, -0.2469, 0.586357, -0.528116, -0.297297, 0.112741, -0.130461, -0.220148, 0.286604, -0.518733, 1.205623, -0.52771, -0.537597, -0.349737, 0.352914, -0.423992, 0.114035, 0.104386, 0.105573, 0.162398, 0.151434, 0.327497, 0.196056, 0.20077]"
Clc1ccc(S(=O)(=O)N(NS(=O)(=O)NC)C)cc1,"[-0.122295, 0.175927, -0.151818, -0.058925, -0.116509, 1.087058, -0.535007, -0.57064, -0.133074, -0.447781, 1.263761, -0.553895, -0.603084, -0.517463, -0.156738, -0.230717, -0.05054, -0.151284, 0.136457, 0.130018, 0.319051, 0.329731, 0.113792, 0.088559, 0.112977, 0.135082, 0.113103, 0.125553, 0.126635, 0.142066]"
CCC(C)Oc1cccc(NC(=O)C(CC)CN)c1,"[-0.320131, -0.140975, 0.249371, -0.408154, -0.285017, 0.295459, -0.255222, -0.055888, -0.262015, 0.281863, -0.429765, 0.54867, -0.51345, -0.140646, -0.0894, -0.327493, 0.058748, -0.682926, -0.350459, 0.099457, 0.100987, 0.096804, 0.07919, 0.081936, 0.040751, 0.122427, 0.11973, 0.121061, 0.125948, 0.101553, 0.112658, 0.304917, 0.079539, 0.0705, 0.066639, 0.106093, 0.100763, 0.101742, 0.06844, 0.034377, 0.277311, 0.280102, 0.134506]"
O[C@@H]1[C@@H](Cl)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5,"[-0.541346, 0.188343, 0.081385, -0.232425, -0.230754, 0.081827, -0.180035, -0.019652, -0.215144, -0.051744, 0.021741, -0.256206, 0.153172, 0.152595, -0.242129, 0.029563, -0.127434, 0.046444, -0.25586, 0.220581, -0.25797, 0.362157, 0.060019, 0.094655, 0.121439, 0.097825, 0.099372, 0.049479, 0.066988, 0.052742, 0.080375, 0.139149, 0.138606, 0.085144, 0.036402, 0.075532, 0.075164]"
S(=O)(=O)(c1ccc(C#CC(=O)c2cc(OC)ccc2)cc1)C,"[1.138575, -0.596231, -0.594881, -0.100625, -0.078127, -0.105413, 0.132652, -0.033918, -0.183099, 0.47545, -0.449864, -0.01879, -0.208681, 0.261882, -0.208231, -0.135471, -0.214515, -0.062136, -0.143178, -0.106299, -0.07852, -0.529468, 0.128545, 0.12866, 0.137776, 0.112361, 0.097578, 0.097283, 0.120623, 0.112368, 0.102123, 0.126371, 0.128653, 0.178315, 0.189589, 0.178645]"
O=C(O)C=C1C=C(c2ccccc2Br)CC1,"[-0.611923, 0.694757, -0.582252, -0.400461, 0.214989, -0.231347, 0.123001, 0.012005, -0.120147, -0.0979, -0.084164, -0.142303, 0.067557, -0.134023, -0.176989, -0.170543, 0.435851, 0.144293, 0.144559, 0.121165, 0.117919, 0.121258, 0.129403, 0.101844, 0.107217, 0.108113, 0.108121]"
CC(O)c1ncc(-c2cccc(C(F)(F)F)c2)o1,"[-0.410862, 0.220231, -0.560943, 0.318201, -0.411654, -0.083994, 0.142103, 0.040301, -0.107621, -0.077011, -0.093447, -0.123407, 0.76353, -0.250585, -0.258079, -0.253133, -0.117178, -0.203764, 0.125997, 0.123276, 0.12817, 0.077405, 0.387195, 0.142205, 0.121864, 0.118029, 0.120925, 0.122247]"
CC(C)(CN)COc1ccccc1Br,"[-0.383485, 0.179037, -0.388499, 0.01982, -0.697957, 0.00446, -0.216843, 0.220714, -0.233383, -0.074638, -0.128929, -0.130321, -0.004073, -0.121026, 0.109011, 0.110057, 0.105775, 0.112061, 0.10884, 0.110454, 0.04882, 0.047066, 0.273713, 0.288881, 0.073072, 0.073942, 0.134942, 0.115785, 0.116769, 0.125935]"
CCn1cc(C(N)C2(c3ccccc3)CCC2)cn1,"[-0.35384, -0.000951, 0.171992, -0.158997, -0.044507, 0.149651, -0.688926, 0.068225, 0.060688, -0.14603, -0.09751, -0.116575, -0.097897, -0.153899, -0.190847, -0.125067, -0.181168, -0.054768, -0.35003, 0.116169, 0.109734, 0.117803, 0.078244, 0.090346, 0.136675, 0.023879, 0.284539, 0.27227, 0.104223, 0.101727, 0.100329, 0.10182, 0.105232, 0.080737, 0.069317, 0.072983, 0.072684, 0.07437, 0.080276, 0.117098]"
O=c1[nH]cc(S(=O)(=O)O)cc1Br,"[-0.535972, 0.512994, -0.295983, 0.13641, -0.215414, 1.271636, -0.584733, -0.584243, -0.644797, -0.051025, -0.047573, -0.062517, 0.35242, 0.136821, 0.464174, 0.147801]"
CCN(Cc1nc(CC(C)NC)cs1)c1cccc(C)c1,"[-0.34679, 0.027499, -0.221782, -0.090486, 0.183053, -0.415004, 0.238675, -0.234807, 0.211774, -0.395649, -0.442852, -0.172162, -0.300062, 0.041138, 0.17971, -0.182515, -0.080418, -0.184429, 0.173282, -0.372435, -0.245515, 0.10628, 0.109644, 0.10394, 0.066841, 0.046287, 0.103623, 0.088031, 0.095346, 0.098768, 0.033879, 0.1079, 0.112505, 0.108916, 0.239718, 0.092508, 0.065729, 0.092043, 0.166166, 0.112093, 0.101762, 0.107067, 0.11768, 0.115302, 0.118235, 0.119511]"
NCCNc1nc2c(Cl)ccc(Cl)c2s1,"[-0.683748, 0.036057, -0.007301, -0.358089, 0.335536, -0.470183, 0.156533, 0.077449, -0.111524, -0.141134, -0.15958, 0.117205, -0.112895, -0.086951, -0.014096, 0.28732, 0.28128, 0.072667, 0.035052, 0.085324, 0.085396, 0.31127, 0.131407, 0.133006]"
S(SC)[C@@H]1[C@H](n2c(=O)[nH]c(=O)cc2)O[C@H](CO)[C@H]1O,"[-0.09538, -0.030971, -0.357583, -0.153083, 0.282569, -0.223453, 0.646333, -0.580114, -0.492719, 0.601689, -0.559708, -0.363385, 0.115117, -0.320529, 0.112389, 0.042006, -0.530067, 0.188862, -0.559599, 0.155995, 0.134409, 0.137451, 0.125202, 0.073302, 0.355934, 0.164309, 0.107911, 0.067488, 0.06563, 0.07518, 0.376119, 0.050869, 0.387828]"
CC(O)c1c(Cl)n(Cc2ccccc2)c2ccc(F)cc12,"[-0.419294, 0.31323, -0.581887, -0.175918, 0.131129, -0.053892, -0.089978, -0.056735, 0.068405, -0.135052, -0.090613, -0.104059, -0.091768, -0.150642, 0.096525, -0.153521, -0.23596, 0.281663, -0.173331, -0.276603, 0.018749, 0.108599, 0.118451, 0.122388, 0.055504, 0.358654, 0.091646, 0.105044, 0.103188, 0.103382, 0.104507, 0.106275, 0.101181, 0.121168, 0.137219, 0.142348]"
Cc1ccc2c(c1)[C@]1(C)CCC(=O)[C@H](NC(=O)CCN(C)C)[C@@H]1O2,"[-0.370717, 0.128906, -0.15173, -0.212007, 0.209107, -0.063627, -0.179489, 0.108387, -0.382569, -0.171741, -0.264052, 0.466162, -0.470364, -0.011006, -0.437152, 0.589676, -0.570957, -0.295084, -0.015928, -0.149847, -0.227337, -0.222306, 0.11272, -0.27346, 0.114686, 0.112376, 0.113994, 0.109363, 0.129884, 0.11388, 0.116626, 0.117965, 0.116444, 0.087472, 0.096134, 0.118305, 0.13139, 0.108779, 0.300451, 0.115646, 0.113402, 0.066888, 0.064858, 0.097409, 0.071158, 0.100605, 0.070379, 0.096449, 0.09911, 0.070759]"
Cn1c(C2CC2)nc2c1CNc1c(C(=O)O)noc1-2,"[-0.217479, -0.005788, 0.254525, -0.083269, -0.230689, -0.20532, -0.457662, 0.050533, 0.026347, 0.007327, -0.329701, 0.082356, -0.072513, 0.651911, -0.556113, -0.529109, -0.231105, -0.011368, 0.055986, 0.115732, 0.12097, 0.12634, 0.097726, 0.116954, 0.113475, 0.116111, 0.120363, 0.067401, 0.068112, 0.305459, 0.432488]"
N#Cc1nnn(-c2ccccc2F)c1C(F)(F)F,"[-0.374333, 0.273344, 0.094217, -0.1922, -0.07369, 0.143551, -0.002908, -0.116339, -0.094744, -0.037339, -0.207359, 0.241516, -0.131706, -0.125304, 0.761528, -0.232593, -0.222178, -0.229125, 0.136889, 0.118729, 0.115811, 0.154234]"
N=C(N)NCCC[C@H]1C(=O)N(C(=O)NC2CCCCC2)[C@@H]1C(=O)O,"[-0.92433, 0.652084, -0.723546, -0.453656, 0.023171, -0.156939, -0.13153, -0.11275, 0.523941, -0.488814, -0.297186, 0.666833, -0.60771, -0.470133, 0.18101, -0.19249, -0.118299, -0.129265, -0.118713, -0.183586, -0.038757, 0.660109, -0.565483, -0.540132, 0.320902, 0.351965, 0.325166, 0.293638, 0.066722, 0.085222, 0.078111, 0.081753, 0.089301, 0.091171, 0.122803, 0.281662, 0.052663, 0.085857, 0.079127, 0.064576, 0.072409, 0.069805, 0.066882, 0.067016, 0.074353, 0.087284, 0.081535, 0.116552, 0.439696]"
O=c1[nH]n(CCc2ccccn2)c(=O)c(Cl)c1Cl,"[-0.543869, 0.484124, -0.305395, -0.007413, -0.038103, -0.22289, 0.270154, -0.196828, -0.030848, -0.156636, 0.09569, -0.379657, 0.415001, -0.514942, -0.007343, -0.013514, -0.015561, -0.011044, 0.336843, 0.106716, 0.086715, 0.105091, 0.106708, 0.125378, 0.110303, 0.11723, 0.08409]"
CN(C)c1cc(I)cc(OC2CC2)c1,"[-0.219982, -0.084035, -0.221049, 0.226595, -0.288453, 0.118437, -0.116697, -0.320579, 0.305522, -0.247607, 0.164615, -0.265927, -0.265544, -0.348668, 0.090822, 0.10362, 0.11172, 0.092719, 0.103339, 0.112844, 0.118307, 0.127923, 0.069797, 0.118661, 0.130257, 0.127907, 0.122335, 0.133122]"
CCCCCn1ncc2c(N)c(C(=O)O)c(C)nc12,"[-0.332149, -0.071272, -0.122958, -0.150132, -0.039732, 0.086118, -0.308325, -0.023523, -0.211329, 0.353767, -0.61307, -0.350757, 0.664501, -0.56726, -0.559503, 0.358662, -0.40228, -0.47513, 0.257147, 0.095831, 0.099142, 0.09793, 0.06091, 0.064441, 0.067251, 0.071114, 0.07899, 0.078576, 0.092158, 0.08404, 0.121284, 0.345842, 0.336162, 0.425856, 0.135324, 0.131435, 0.120943]"
COC(c1ccc(Cl)cc1)C(C)C1CCNCC1,"[-0.128323, -0.275941, 0.118509, 0.033262, -0.10569, -0.162758, 0.154564, -0.14965, -0.157307, -0.110092, -0.02836, -0.353462, 0.012136, -0.182798, 0.015237, -0.452554, 0.02332, -0.190786, 0.08066, 0.077108, 0.100215, 0.047009, 0.108311, 0.130635, 0.126643, 0.111645, 0.048933, 0.106152, 0.105226, 0.102939, 0.04733, 0.072987, 0.074191, 0.049443, 0.063239, 0.236148, 0.05707, 0.057196, 0.070943, 0.066667]"
O=C(O)c1cn(-c2ccon2)c(Br)n1,"[-0.532651, 0.641841, -0.56138, 0.018216, -0.048145, -0.046157, 0.288956, -0.308263, 0.08747, -0.011967, -0.284215, 0.270642, -0.002157, -0.394533, 0.428602, 0.151036, 0.158752, 0.143953]"
O=C(Nc1nnc2n1CCCC2)C1CC1c1ccc(F)c(F)c1,"[-0.525891, 0.577092, -0.463872, 0.371379, -0.365484, -0.327755, 0.265075, -0.113242, -0.019003, -0.148492, -0.120789, -0.198984, -0.186978, -0.240103, -0.040889, 0.098033, -0.137476, -0.196794, 0.170332, -0.135447, 0.185671, -0.135124, -0.258604, 0.322934, 0.097369, 0.077368, 0.086394, 0.091441, 0.07823, 0.084413, 0.112227, 0.104554, 0.122456, 0.126445, 0.127483, 0.104971, 0.118598, 0.14362, 0.148841]"
Cc1c2c(C(F)F)cc(SCC(=O)O)nc2nn1C,"[-0.388562, 0.147574, -0.167387, 0.012074, 0.42116, -0.21322, -0.219624, -0.225049, 0.234681, -0.059381, -0.300919, 0.71839, -0.548678, -0.556718, -0.390874, 0.294763, -0.422218, 0.196597, -0.250644, 0.135946, 0.129916, 0.136263, 0.04279, 0.135402, 0.155896, 0.159052, 0.427223, 0.12559, 0.142853, 0.127103]"
CCC(CC)(CNC(=O)C1CCC(=O)N1)c1ccc(Cl)cc1,"[-0.316211, -0.125957, 0.064943, -0.121377, -0.324506, -0.027781, -0.414642, 0.50311, -0.541105, 0.057698, -0.149716, -0.257908, 0.587901, -0.589068, -0.446274, 0.050602, -0.117119, -0.16587, 0.149142, -0.148826, -0.162, -0.108512, 0.102138, 0.100048, 0.099473, 0.071358, 0.064498, 0.071931, 0.073255, 0.102029, 0.097508, 0.096739, 0.072739, 0.082116, 0.290437, 0.065311, 0.088997, 0.088966, 0.121227, 0.119884, 0.314795, 0.109261, 0.128715, 0.129158, 0.112893]"
O=C1OCC2CC3c4ccccc4C12c1ccccc13,"[-0.509165, 0.578456, -0.295526, 0.025166, -0.031088, -0.1782, -0.042063, 0.042366, -0.149444, -0.097416, -0.10089, -0.138842, 0.018921, -0.08284, 0.031516, -0.140041, -0.101678, -0.10628, -0.147577, 0.036267, 0.077001, 0.094723, 0.078361, 0.093711, 0.08993, 0.086699, 0.111388, 0.101979, 0.106565, 0.114702, 0.115715, 0.105346, 0.102873, 0.109363]"
C=C[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,"[-0.307724, -0.097356, 0.210402, -0.401764, -0.517959, 0.720726, -0.585214, -0.324576, 0.059457, -0.092418, 0.041339, -0.147375, -0.101984, -0.104522, -0.136912, 0.013699, 0.010876, -0.13499, -0.107496, -0.103514, -0.139881, 0.039917, 0.621542, -0.539077, -0.516129, 0.140171, 0.139648, 0.115798, 0.124928, 0.134909, 0.127863, 0.32042, 0.08429, 0.070305, 0.101347, 0.114804, 0.102829, 0.102323, 0.110202, 0.107384, 0.10341, 0.102393, 0.10299, 0.43492]"
CC1CNCC(C)N1C(c1ccccc1)c1ccccc1,"[-0.384129, 0.14741, -0.031235, -0.427546, -0.031876, 0.136628, -0.392309, -0.2689, 0.041236, 0.068706, -0.126772, -0.093639, -0.111038, -0.094044, -0.143961, 0.068802, -0.129876, -0.096266, -0.116325, -0.092247, -0.151751, 0.113487, 0.108173, 0.110423, 0.032521, 0.065695, 0.043136, 0.24293, 0.035777, 0.070869, 0.040811, 0.101534, 0.104348, 0.113303, 0.044294, 0.104353, 0.100944, 0.102795, 0.101943, 0.103698, 0.090088, 0.099587, 0.098752, 0.097035, 0.102638]"
C[C@@H](Cn1nc2nc(N)[nH]c(=O)c2n1)OCP(=O)(O)O,"[-0.418795, 0.23966, -0.142413, 0.323187, -0.399967, 0.309847, -0.592765, 0.621676, -0.678979, -0.462761, 0.558501, -0.577633, -0.108523, -0.271779, -0.27395, -0.242455, 1.376578, -0.827381, -0.68353, -0.71221, 0.124505, 0.126296, 0.12964, 0.059246, 0.126166, 0.125237, 0.366573, 0.369735, 0.36505, 0.127234, 0.126358, 0.458104, 0.459545]"
S(c1nc2nc3c([n+]([O-])c2c(=O)[nH]1)cc(OC)cc3)C,"[-0.043931, 0.365536, -0.47253, 0.35777, -0.431297, 0.181748, 0.040965, 0.368187, -0.386103, -0.156194, 0.551226, -0.511678, -0.424679, -0.269673, 0.274459, -0.198718, -0.138559, -0.187508, -0.116414, -0.337856, 0.354535, 0.152338, 0.100316, 0.100754, 0.115129, 0.13024, 0.131778, 0.144263, 0.144061, 0.161836]"
Cc1nc(CN2CCCC(C)C2)sc1CC#N,"[-0.382728, 0.230006, -0.398151, 0.200238, -0.098494, -0.204566, -0.026198, -0.138725, -0.155996, 0.060623, -0.362892, -0.064065, -0.017954, -0.075618, -0.163846, 0.332185, -0.471631, 0.140244, 0.127439, 0.124031, 0.105706, 0.068197, 0.055694, 0.042721, 0.076799, 0.079563, 0.072131, 0.066555, 0.045377, 0.100141, 0.10415, 0.102841, 0.059648, 0.073597, 0.145464, 0.147514]"
C[N+](C)(C)CCOP(=O)(O)OCC12CC3CC(CC(C3)C1)C2,"[-0.267125, 0.259785, -0.274096, -0.272021, -0.100807, 0.080289, -0.468342, 1.4846, -0.831419, -0.681073, -0.456729, 0.044461, 0.122208, -0.213762, 0.048162, -0.197035, 0.045544, -0.191117, 0.043014, -0.195451, -0.208277, -0.208622, 0.146191, 0.138292, 0.142209, 0.151963, 0.15218, 0.15308, 0.155066, 0.145834, 0.152163, 0.126894, 0.12618, 0.111337, 0.088473, 0.46576, 0.076201, 0.075005, 0.07733, 0.077346, 0.044613, 0.071079, 0.072167, 0.045855, 0.071479, 0.070256, 0.046456, 0.071763, 0.070218, 0.080045, 0.076269, 0.080465, 0.075643]"
S(c1nc(N)nc2[nH]cnc12)C(c1ccc([N+]([O-])=O)cc1)(C)C,"[-0.174675, 0.229999, -0.501207, 0.605058, -0.670306, -0.552663, 0.342442, -0.326613, 0.184296, -0.396115, -0.016931, 0.211898, 0.073815, -0.111264, -0.10848, 0.050099, 0.586314, -0.401828, -0.40089, -0.108656, -0.113599, -0.392567, -0.39045, 0.350407, 0.351769, 0.335351, 0.115941, 0.119162, 0.132525, 0.131611, 0.118497, 0.127339, 0.122802, 0.116596, 0.114416, 0.122358, 0.12355]"
Cc1nc(CSc2ncc(C(C)(C)C)s2)no1,"[-0.44542, 0.485252, -0.512628, 0.343419, -0.215932, -0.057346, 0.10644, -0.326652, -0.025965, -0.019406, 0.247977, -0.383435, -0.383346, -0.385462, 0.030742, -0.276367, -0.107219, 0.160762, 0.16312, 0.163942, 0.160583, 0.134482, 0.118013, 0.112883, 0.11279, 0.119013, 0.110585, 0.116344, 0.112577, 0.109991, 0.116759, 0.113504]"
CCS(=O)(=O)NC(CN1CCc2ccccc2C1)C(C)(C)C,"[-0.298036, -0.258341, 1.21487, -0.600885, -0.625575, -0.577072, 0.101581, -0.090792, -0.183188, -0.025669, -0.192873, 0.064277, -0.156812, -0.109381, -0.108109, -0.153074, 0.030775, -0.073169, 0.216423, -0.387309, -0.38303, -0.382125, 0.114654, 0.110989, 0.121291, 0.13725, 0.119553, 0.30165, 0.057511, 0.080285, 0.049595, 0.068796, 0.070005, 0.080691, 0.095311, 0.107387, 0.102767, 0.10081, 0.105703, 0.071241, 0.083287, 0.105733, 0.115882, 0.110789, 0.102313, 0.112099, 0.114344, 0.111503, 0.108795, 0.11728]"
Cn1ccc(-c2c(CC(=O)O)c(C(F)(F)F)nn2C)c1,"[-0.227475, 0.09002, -0.104427, -0.236452, -0.038168, 0.04888, -0.033965, -0.286336, 0.704884, -0.547709, -0.552099, -0.106603, 0.774655, -0.246904, -0.241025, -0.265392, -0.318596, 0.189605, -0.245121, -0.14246, 0.122838, 0.123827, 0.108727, 0.121974, 0.124693, 0.139031, 0.131465, 0.415755, 0.136553, 0.117661, 0.119953, 0.12221]"
CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21,"[-0.374215, 0.129259, -0.304527, 0.594026, -0.515341, -0.132587, -0.121424, -0.141245, -0.003293, 0.017057, 0.188314, -0.45112, 0.267801, -0.478488, 0.40067, -0.392091, 0.182944, -0.183807, -0.121293, -0.123239, -0.179582, -0.176481, -0.010064, 0.120624, 0.116797, 0.124908, 0.069865, 0.056679, 0.098754, 0.08868, 0.088669, 0.092467, 0.093729, 0.076518, 0.256648, 0.054293, 0.078831, 0.082378, 0.063119, 0.069592, 0.072151, 0.060676, 0.080914, 0.082434]"
O=C1C(C(=O)/C=C/c2ccccc2)=C(O)C(C)=C1C,"[-0.414501, 0.430281, -0.374658, 0.48077, -0.500926, -0.247841, -0.045177, 0.090202, -0.136926, -0.097587, -0.101667, -0.097634, -0.140145, 0.323701, -0.410263, -0.00786, -0.360405, 0.00993, -0.349569, 0.111352, 0.11006, 0.109234, 0.105511, 0.105161, 0.106533, 0.112677, 0.414233, 0.129417, 0.126395, 0.139312, 0.121013, 0.132628, 0.126748]"
S(=O)(=O)(N)c1cc([N+]([O-])=O)c(NN=C(CC)CC)cc1,"[1.23458, -0.594651, -0.589281, -0.827536, -0.148975, -0.082662, -0.049607, 0.587205, -0.413039, -0.393275, 0.223992, -0.183223, -0.26254, 0.247257, -0.158875, -0.315418, -0.158831, -0.314309, -0.178195, -0.027558, 0.361745, 0.363282, 0.140883, 0.257221, 0.101407, 0.093599, 0.113523, 0.107139, 0.109953, 0.089865, 0.089675, 0.100613, 0.108909, 0.105638, 0.129577, 0.131914]"
Cc1cc(C)c(CN2CCCC2c2nonc2C)c(C)c1CO,"[-0.375148, 0.127036, -0.238167, 0.113925, -0.366804, -0.049931, -0.056929, -0.210871, -0.027688, -0.14072, -0.17427, 0.089061, 0.074483, -0.221705, 0.04798, -0.262737, 0.200888, -0.375317, 0.082807, -0.380955, -0.093085, 0.100455, -0.553358, 0.119736, 0.116874, 0.120282, 0.105404, 0.120615, 0.112089, 0.115867, 0.066003, 0.060143, 0.057832, 0.073629, 0.068323, 0.079196, 0.086575, 0.080395, 0.073507, 0.12979, 0.140913, 0.14576, 0.117181, 0.114945, 0.114719, 0.04134, 0.070111, 0.359822]"
O=C(OC)/C=C1\C(=O)[C@]2(C)[C@@](C)([C@@H](C)CCC2)CC1,"[-0.534005, 0.620007, -0.247862, -0.127051, -0.297263, 0.062078, 0.397359, -0.444129, 0.029967, -0.374642, 0.115765, -0.378734, 0.02799, -0.365108, -0.15205, -0.118149, -0.167809, -0.191603, -0.164332, 0.102191, 0.105239, 0.108983, 0.152187, 0.113153, 0.108288, 0.117977, 0.111068, 0.109858, 0.11077, 0.051264, 0.10816, 0.103522, 0.100967, 0.069373, 0.068725, 0.059823, 0.070636, 0.074998, 0.081007, 0.085397, 0.090939, 0.108146, 0.096899]"
O=C1c2ccccc2-c2nc3[nH]c(=O)[nH]c(=O)c3n21,"[-0.418163, 0.519743, -0.090941, -0.061912, -0.081293, -0.064825, -0.084951, -0.007944, 0.299077, -0.448811, 0.328899, -0.415407, 0.694747, -0.605962, -0.495675, 0.538669, -0.535562, -0.120038, -0.150418, 0.126564, 0.11425, 0.113732, 0.125783, 0.357356, 0.363081]"
CCCNC(=O)NS(=O)(=O)c1cccc(C)c1,"[-0.329659, -0.094911, 0.031728, -0.460654, 0.706551, -0.656365, -0.607844, 1.211901, -0.579822, -0.59901, -0.116766, -0.097638, -0.087079, -0.125028, 0.1638, -0.379714, -0.12724, 0.105354, 0.102604, 0.103336, 0.076307, 0.08084, 0.06426, 0.071336, 0.318073, 0.340031, 0.128275, 0.124238, 0.124631, 0.12806, 0.126222, 0.125148, 0.129033]"
CCC(CC)NC(c1nnco1)c1ccccc1O,"[-0.324027, -0.126845, 0.160507, -0.145681, -0.325331, -0.481717, 0.055419, 0.318682, -0.274628, -0.271285, 0.186583, -0.203831, -0.065961, -0.120798, -0.138381, -0.068196, -0.250978, 0.28675, -0.4721, 0.09983, 0.096538, 0.098902, 0.067003, 0.074399, 0.044523, 0.069898, 0.07385, 0.099297, 0.103, 0.090836, 0.257869, 0.095087, 0.137457, 0.11234, 0.10507, 0.104957, 0.128518, 0.402443]"
CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,"[-0.365115, 0.114558, -0.271628, -0.024825, 0.269617, -0.458322, -0.003231, 0.417327, -0.640056, -0.532746, 0.221909, -0.17603, -0.092227, -0.127281, -0.119603, -0.056492, 0.070786, -0.050752, -0.139661, 0.414657, -0.44795, -0.419433, -0.582251, 0.116269, 0.110725, 0.114037, 0.048227, 0.045264, 0.065508, 0.089846, 0.33368, 0.340275, 0.114477, 0.102431, 0.102807, 0.089923, 0.100662, 0.098601, 0.129177, 0.11748, 0.128644, 0.122356, 0.128427, 0.1223, 0.377636]"
Cc1sc2nc(C(=O)O)c(C(=O)O)cc2c1Cl,"[-0.363883, 0.071742, 0.029838, 0.16695, -0.333917, 0.074289, 0.607709, -0.50596, -0.508744, -0.076423, 0.661566, -0.543659, -0.542093, -0.069586, -0.008548, 0.005271, -0.064585, 0.14176, 0.144443, 0.140303, 0.404192, 0.437029, 0.132307]"
Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl,"[-0.599738, 0.309646, -0.241993, 1.244339, -0.79867, -0.597272, -0.575551, -0.037566, -0.20527, 1.238808, -0.801226, -0.584367, -0.601079, 0.129412, -0.046455, -0.032411, -0.057594, 0.329131, 0.349876, 0.359414, 0.360771, 0.142126, 0.357254, 0.358414]"
CCc1cc(S(N)(=O)=O)n(Cc2ccc(Br)cc2)n1,"[-0.318771, -0.126142, 0.202642, -0.267383, -0.112777, 1.227521, -0.806891, -0.572095, -0.580133, 0.179903, -0.110429, 0.072982, -0.118579, -0.135621, 0.114183, -0.145604, -0.13831, -0.114736, -0.337716, 0.105617, 0.10504, 0.10388, 0.090625, 0.092492, 0.159254, 0.359596, 0.360655, 0.112875, 0.114166, 0.121058, 0.125119, 0.12593, 0.111647]"
O=C(CC(Cc1ccccc1)C(=O)O)c1ccccc1S,"[-0.439761, 0.478272, -0.282672, -0.077264, -0.199357, 0.111025, -0.161158, -0.098989, -0.114101, -0.093879, -0.150986, 0.664311, -0.547403, -0.557012, -0.09472, -0.10099, -0.105869, -0.072124, -0.135149, 0.097047, -0.219435, 0.129241, 0.10944, 0.105098, 0.092794, 0.085188, 0.107477, 0.101268, 0.100787, 0.101871, 0.114349, 0.421741, 0.116957, 0.110642, 0.113759, 0.119304, 0.170297]"
CCc1cc(N2CCNCC2)cc2c1OCC(C)C(=O)N2,"[-0.319135, -0.102984, 0.04354, -0.278966, 0.188537, -0.178284, -0.044288, 0.004956, -0.44637, -0.013027, -0.046341, -0.324927, 0.146221, 0.062873, -0.239049, 0.036531, -0.083743, -0.345164, 0.54311, -0.563548, -0.398674, 0.098309, 0.100024, 0.10303, 0.075952, 0.076634, 0.114722, 0.082623, 0.058649, 0.058014, 0.055127, 0.244231, 0.080691, 0.059639, 0.054139, 0.07615, 0.116357, 0.083982, 0.07139, 0.105777, 0.109894, 0.112701, 0.113133, 0.307564]"
ClC1=C(S(=O)(=O)c2ccc(C)cc2)C(=O)c2c(nccc2)C1=O,"[0.010826, 0.086917, -0.257136, 1.070159, -0.566292, -0.550097, -0.126374, -0.060586, -0.157273, 0.194701, -0.387105, -0.156214, -0.067782, 0.446129, -0.400604, -0.084896, 0.115851, -0.306695, 0.111039, -0.110774, -0.029511, 0.376482, -0.374255, 0.124155, 0.121, 0.130514, 0.125483, 0.124501, 0.122449, 0.115276, 0.100038, 0.128391, 0.131685]"
O=C(OC)C1(Cc2ccccc2)C(O)c2c(cc3c(c2)CCC3)C1,"[-0.539556, 0.561448, -0.235492, -0.128349, -0.044788, -0.206139, 0.107208, -0.144514, -0.093761, -0.111024, -0.094077, -0.15179, 0.192107, -0.537081, -0.024091, 0.064198, -0.20895, 0.058555, 0.05059, -0.178328, -0.1616, -0.112201, -0.161729, -0.21192, 0.105968, 0.110373, 0.102542, 0.100225, 0.093073, 0.102599, 0.101566, 0.101451, 0.100857, 0.108856, 0.039918, 0.371377, 0.116582, 0.114816, 0.079094, 0.079863, 0.067397, 0.067829, 0.078201, 0.078617, 0.097986, 0.092092]"
CC(C)c1ncc(Oc2ccccc2F)c(CO)n1,"[-0.351253, 0.03424, -0.350109, 0.384587, -0.375264, 0.051449, 0.105512, -0.212356, 0.137051, -0.206181, -0.089263, -0.099148, -0.211282, 0.196847, -0.136697, 0.16906, 0.065102, -0.524313, -0.428131, 0.110816, 0.107352, 0.105927, 0.067736, 0.110629, 0.106323, 0.107668, 0.119919, 0.124478, 0.113909, 0.112315, 0.14389, 0.088912, 0.067188, 0.353085]"
S=C(N(C)C)Nn1c(=O)c2c(nc1-c1ccc(C)cc1)cccc2,"[-0.50577, 0.310861, 0.030319, -0.231808, -0.225921, -0.303325, -0.064436, 0.463361, -0.524489, -0.130232, 0.238571, -0.463202, 0.322452, -0.010305, -0.107798, -0.163975, 0.170485, -0.3775, -0.158203, -0.091336, -0.164746, -0.061743, -0.108236, -0.073166, 0.111106, 0.126091, 0.107965, 0.119256, 0.109264, 0.109567, 0.288817, 0.1116, 0.109833, 0.118316, 0.120533, 0.116159, 0.109689, 0.109594, 0.126621, 0.109878, 0.111661, 0.11419]"
C=Cc1c(S(C)(=O)=O)sc(NC(=O)Nc2ccccc2)c1C,"[-0.303598, -0.050405, 0.074519, -0.309726, 1.162808, -0.522046, -0.590943, -0.598989, 0.08929, 0.125792, -0.429772, 0.676254, -0.529851, -0.459506, 0.253559, -0.216744, -0.079579, -0.126615, -0.077512, -0.200322, -0.019057, -0.345257, 0.137662, 0.134617, 0.11558, 0.182245, 0.165574, 0.177992, 0.32989, 0.313973, 0.120124, 0.104956, 0.102455, 0.108139, 0.132254, 0.115346, 0.121396, 0.115499]"
Cc1nnc2n1-c1ccccc1C(=O)C2c1ccccc1,"[-0.416352, 0.339546, -0.328132, -0.300606, 0.257062, -0.146002, 0.189954, -0.178847, -0.043525, -0.107171, -0.058165, -0.129542, 0.447187, -0.449442, -0.201403, 0.095929, -0.14641, -0.079791, -0.104607, -0.086053, -0.142209, 0.156916, 0.142596, 0.142328, 0.124413, 0.11689, 0.114802, 0.122886, 0.13671, 0.096499, 0.104854, 0.106299, 0.108089, 0.115297]"
CCOC(=O)N=c1c(C#N)nc(C2OCCO2)cn1C,"[-0.363744, 0.129447, -0.330147, 0.736761, -0.592557, -0.550089, 0.304072, 0.113808, 0.269308, -0.392173, -0.266402, 0.049922, 0.308137, -0.316697, 0.033434, 0.036724, -0.330966, -0.023143, 0.068748, -0.238685, 0.110827, 0.117699, 0.118659, 0.058398, 0.072588, 0.0555, 0.084287, 0.063795, 0.077245, 0.063271, 0.134176, 0.132822, 0.130316, 0.134658]"
Cc1c(C(=O)NC2CC=CCC2C(N)=O)sc2ncn(C)c(=O)c12,"[-0.367309, 0.161499, -0.197058, 0.562064, -0.527182, -0.457737, 0.172469, -0.172603, -0.120246, -0.124314, -0.127047, -0.165252, 0.612583, -0.702745, -0.567623, 0.064332, 0.173198, -0.417774, 0.208246, -0.066044, -0.230901, 0.486982, -0.523452, -0.209154, 0.12847, 0.131479, 0.125527, 0.258814, 0.063466, 0.090544, 0.102497, 0.096265, 0.094894, 0.091823, 0.093011, 0.095422, 0.33859, 0.348822, 0.104408, 0.132155, 0.120124, 0.118756]"
n1c2c(c(C)cc1)-n1c(ncc1)-c1c(nccc1)N2C1CC1,"[-0.371921, 0.269999, -0.020223, 0.149308, -0.372989, -0.22443, 0.101368, -0.017187, 0.249686, -0.426759, -0.033664, -0.11493, -0.109337, 0.303616, -0.37233, 0.100411, -0.165386, -0.042588, -0.244604, 0.106351, -0.250743, -0.250342, 0.132602, 0.123289, 0.130207, 0.127804, 0.091287, 0.121831, 0.132322, 0.090115, 0.121141, 0.118757, 0.063964, 0.124184, 0.119696, 0.12134, 0.118152]"
[O-][N+](=O)c1c(O)c(O)ccc1C(=O)CCCc1ccccc1,"[-0.380585, 0.600262, -0.361836, -0.072653, 0.195297, -0.434948, 0.199754, -0.487207, -0.194365, -0.113359, -0.062628, 0.481533, -0.46301, -0.27309, -0.103579, -0.17361, 0.109974, -0.161201, -0.094379, -0.120253, -0.095356, -0.159304, 0.405619, 0.415163, 0.141212, 0.126321, 0.112868, 0.128621, 0.074263, 0.066682, 0.088219, 0.088665, 0.109535, 0.10013, 0.102819, 0.100981, 0.103443]"
CC(C)c1nnc(SCc2c(F)cccc2Cl)n1N,"[-0.347255, 0.062465, -0.359666, 0.200068, -0.288936, -0.301049, 0.148996, -0.072669, -0.162903, -0.071764, 0.265473, -0.142093, -0.231014, -0.037931, -0.194866, 0.115011, -0.067967, 0.065347, -0.524736, 0.110845, 0.112704, 0.111942, 0.067158, 0.11831, 0.09491, 0.114759, 0.137614, 0.121895, 0.141903, 0.114591, 0.127677, 0.299039, 0.272143]"
CC1(C)c2cc(N)ccc2CN(c2ccccc2)S1(=O)=O,"[-0.379288, 0.070308, -0.382097, 0.034735, -0.26545, 0.29892, -0.671396, -0.226876, -0.115383, -0.017724, -0.033012, -0.347497, 0.193761, -0.164513, -0.087638, -0.104209, -0.080036, -0.172254, 1.101016, -0.584279, -0.572285, 0.13057, 0.121784, 0.12761, 0.128732, 0.132626, 0.134195, 0.119322, 0.316141, 0.324859, 0.122444, 0.112128, 0.093985, 0.071466, 0.123622, 0.106452, 0.10595, 0.107131, 0.126182]"
CCOC(=O)C1(C(=O)OCC)SCC(N(C)C)CS1,"[-0.361763, 0.130362, -0.283919, 0.566429, -0.514367, -0.153406, 0.565205, -0.52182, -0.279703, 0.128874, -0.362473, -0.028676, -0.215957, 0.128217, -0.16542, -0.232321, -0.228319, -0.209927, -0.039217, 0.116805, 0.116762, 0.116543, 0.068747, 0.071701, 0.071431, 0.071056, 0.115839, 0.117999, 0.116073, 0.108965, 0.131061, 0.040685, 0.102983, 0.0793, 0.104151, 0.080049, 0.107812, 0.100439, 0.111412, 0.128386]"
CCCn1c2ccccc2n2c(C(C)=O)c(-c3ccccc3)nc12,"[-0.324027, -0.103839, -0.012563, -0.133283, 0.090472, -0.168033, -0.105727, -0.107407, -0.161599, 0.099431, -0.092959, -0.102652, 0.500004, -0.47161, -0.494172, 0.146818, 0.048656, -0.118352, -0.098339, -0.098658, -0.098272, -0.120611, -0.504, 0.363701, 0.104581, 0.107362, 0.101642, 0.081493, 0.073174, 0.082723, 0.093347, 0.123226, 0.110971, 0.110867, 0.120206, 0.157184, 0.132542, 0.150426, 0.106915, 0.102856, 0.099572, 0.105459, 0.102473]"
CN(C)C(=O)c1nccc(OC2CC2)c1C(F)(F)F,"[-0.221711, -0.043895, -0.22732, 0.410989, -0.543263, 0.165589, -0.368567, 0.140345, -0.27943, 0.325958, -0.215087, 0.156098, -0.255297, -0.269715, -0.311609, 0.79146, -0.250774, -0.250035, -0.246087, 0.104254, 0.123789, 0.104533, 0.117869, 0.108785, 0.098937, 0.096928, 0.140764, 0.078988, 0.137546, 0.120458, 0.126034, 0.133464]"
CCOC(=O)C1=C(C)N=C(C(=O)NC2CCN(C(C)C)CC2)C1C,"[-0.362581, 0.117834, -0.283003, 0.582377, -0.54339, -0.217457, 0.305409, -0.404458, -0.387148, 0.151025, 0.482449, -0.544388, -0.421556, 0.185507, -0.210316, -0.024727, -0.25904, 0.203064, -0.382651, -0.386735, -0.016157, -0.205984, 0.00599, -0.341484, 0.115781, 0.115033, 0.114466, 0.064764, 0.066565, 0.141084, 0.130987, 0.133423, 0.280786, 0.061326, 0.084596, 0.091508, 0.055369, 0.073847, 0.014453, 0.10006, 0.112827, 0.113026, 0.110966, 0.110932, 0.102931, 0.047227, 0.062645, 0.09232, 0.096245, 0.113384, 0.11858, 0.112902, 0.119386]"
COC(=O)C1C(c2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)NC1(C)C,"[-0.128382, -0.233636, 0.598234, -0.538824, -0.206162, -0.164519, 0.365992, -0.478652, 0.127876, -0.114414, 0.604989, -0.675554, -0.610078, -0.106159, -0.102682, -0.173318, 0.141328, -0.348835, 0.337367, -0.407649, -0.413568, -0.514358, 0.345476, -0.418653, -0.413648, 0.108794, 0.104836, 0.113059, 0.104728, 0.108753, 0.310801, 0.345453, 0.113986, 0.106851, 0.126451, 0.307163, 0.114268, 0.117626, 0.109821, 0.12344, 0.110579, 0.129292, 0.249291, 0.11652, 0.117805, 0.120813, 0.133567, 0.127622, 0.106308]"
Cc1c(Cl)sc2cc(C(=O)N3CCN(C)CC3)[nH]c12,"[-0.338888, 0.01658, -0.025497, -0.06294, 0.012254, -0.063404, -0.248784, 0.055311, 0.442997, -0.567354, -0.156805, -0.055724, -0.058507, -0.178415, -0.22759, -0.054607, -0.043512, -0.267088, 0.096864, 0.122007, 0.126528, 0.122762, 0.144168, 0.086141, 0.079083, 0.084111, 0.051358, 0.099837, 0.099784, 0.075661, 0.083238, 0.055175, 0.07638, 0.098489, 0.320386]"
N#CC1CC2OC1CC(=O)C2(O)c1occc(=O)c1O,"[-0.462928, 0.304189, -0.079497, -0.194874, 0.106814, -0.271063, 0.185849, -0.324825, 0.40782, -0.412242, 0.152976, -0.514342, 0.059786, -0.118748, 0.136825, -0.306617, 0.374308, -0.510823, 0.092484, -0.443061, 0.120268, 0.122074, 0.117318, 0.042312, 0.076961, 0.137983, 0.126307, 0.384577, 0.117272, 0.164171, 0.408725]"
O=C1N(O)C(=O)C(Cc2ccccc2)N/C1=C(/O)c1ccccc1,"[-0.485776, 0.467349, -0.058918, -0.3884, 0.463838, -0.463064, 0.05389, -0.203616, 0.105775, -0.15058, -0.094912, -0.115839, -0.095406, -0.160009, -0.418856, -0.097139, 0.216493, -0.459144, -9.9e-05, -0.121298, -0.08701, -0.089634, -0.086663, -0.129001, 0.385696, 0.062107, 0.103684, 0.101505, 0.114529, 0.103556, 0.101668, 0.099142, 0.102249, 0.254298, 0.403108, 0.118171, 0.110603, 0.10918, 0.111133, 0.117388]"
CCC(CC)(Cc1nc2ccccc2s1)C(=O)Nc1cnn(C)c1,"[-0.320725, -0.128753, 0.035732, -0.121761, -0.320626, -0.234793, 0.24831, -0.378047, 0.174831, -0.158656, -0.101343, -0.09916, -0.130566, -0.01552, -0.042031, 0.504766, -0.507255, -0.403579, 0.144506, -0.13168, -0.334357, 0.226893, -0.253307, -0.218826, 0.107269, 0.10532, 0.099169, 0.073721, 0.072976, 0.07627, 0.073361, 0.099873, 0.103114, 0.101126, 0.10928, 0.123144, 0.128158, 0.106742, 0.108802, 0.119655, 0.302937, 0.133561, 0.120372, 0.120927, 0.133879, 0.146293]"
I/C=C/COCn1c2ncnc(N)c2nc1,"[-0.09399, -0.153196, -0.084718, 0.080503, -0.297228, 0.139065, -0.113231, 0.258956, -0.484428, 0.275174, -0.509686, 0.439388, -0.641464, -0.055272, -0.399519, 0.134267, 0.155833, 0.125244, 0.068524, 0.069663, 0.091666, 0.082078, 0.078802, 0.356754, 0.347965, 0.12885]"
Fc1cnc(N2CCOCC2)nc1N1CCc2ccccc21,"[-0.131321, 0.072417, 0.028776, -0.454124, 0.46759, -0.170964, -0.055695, 0.044723, -0.309961, 0.046079, -0.062242, -0.49337, 0.263031, -0.148905, -0.004626, -0.176625, 0.02929, -0.146744, -0.13323, -0.086479, -0.200608, 0.136981, 0.117786, 0.095407, 0.073216, 0.055922, 0.072223, 0.079709, 0.052795, 0.07396, 0.089258, 0.072839, 0.080759, 0.100764, 0.094916, 0.110534, 0.100676, 0.103259, 0.111984]"
COc1cc(C#N)ccc1OCCn1c2c(sc1=O)CC(C)CC2,"[-0.134091, -0.185559, 0.160667, -0.239165, 0.043628, 0.277752, -0.46407, -0.100992, -0.203639, 0.180717, -0.22326, 0.032023, -0.053759, -0.141493, 0.09034, -0.067235, -0.067693, 0.421414, -0.513403, -0.168987, 0.087877, -0.364253, -0.145536, -0.182332, 0.104724, 0.113732, 0.099715, 0.131187, 0.12223, 0.130932, 0.093202, 0.084134, 0.1097, 0.100476, 0.093932, 0.086319, 0.051033, 0.104164, 0.105723, 0.106567, 0.062723, 0.079086, 0.096445, 0.085026]"
Cc1nc(Br)c(C#N)c(C#N)c1-c1ccccc1,"[-0.410085, 0.326238, -0.353155, 0.23089, -0.058952, -0.048829, 0.274608, -0.388251, 0.052476, 0.272906, -0.374487, -0.041524, 0.056256, -0.138524, -0.080799, -0.093999, -0.08343, -0.137046, 0.144186, 0.144997, 0.144545, 0.116834, 0.10884, 0.109345, 0.110935, 0.116026]"
Cc1c(C)c2c(c(C)c1O)CCC(C)(CNCc1cccnc1)O2,"[-0.336954, -0.04095, -0.00298, -0.341177, 0.126013, -0.073783, -0.003531, -0.343987, 0.163227, -0.493609, -0.127265, -0.221835, 0.313544, -0.4236, -0.083328, -0.403387, -0.033037, 0.041769, -0.106132, -0.142734, 0.080563, -0.350674, 0.056762, -0.278435, 0.122244, 0.100883, 0.118586, 0.115704, 0.111977, 0.108953, 0.110702, 0.120882, 0.108978, 0.376423, 0.087718, 0.076706, 0.098121, 0.092581, 0.124289, 0.123918, 0.122056, 0.06721, 0.079035, 0.236601, 0.048859, 0.082758, 0.109405, 0.113543, 0.081831, 0.085554]"
CCCN(CCC)C1(C)CCc2cccc(O)c2C1,"[-0.322406, -0.108349, -0.030927, -0.257356, -0.023182, -0.098525, -0.322055, 0.257148, -0.410877, -0.19018, -0.149428, 0.076142, -0.20823, -0.072466, -0.281101, 0.275606, -0.488828, -0.049854, -0.215183, 0.097985, 0.098566, 0.097108, 0.070025, 0.066744, 0.058587, 0.055582, 0.038133, 0.066095, 0.059329, 0.067363, 0.098057, 0.094232, 0.095143, 0.108534, 0.113017, 0.113329, 0.083686, 0.08083, 0.080561, 0.086382, 0.101813, 0.098583, 0.121646, 0.393885, 0.087593, 0.087243]"
CCOC(=O)c1nc(C)n(CCc2nccs2)c1N,"[-0.367911, 0.12603, -0.2805, 0.559421, -0.585929, -0.164414, -0.455946, 0.334508, -0.414453, -0.139506, 0.000663, -0.218047, 0.200028, -0.366578, 0.03555, -0.225216, 0.041153, 0.318922, -0.646965, 0.115433, 0.112273, 0.115988, 0.061702, 0.061586, 0.131646, 0.134466, 0.152608, 0.085546, 0.094212, 0.112389, 0.122694, 0.116188, 0.163932, 0.331112, 0.337414]"
Clc1c(C)cc2c(c1)SC1=NCC(C)N1S2(=O)=O,"[-0.090793, 0.119186, 0.114419, -0.374951, -0.114888, -0.149874, 0.075459, -0.18055, -0.004842, 0.303002, -0.444047, -0.018961, 0.192988, -0.396963, -0.356947, 1.142023, -0.54343, -0.554771, 0.128691, 0.127901, 0.133899, 0.137902, 0.146754, 0.09002, 0.092942, 0.059128, 0.12086, 0.122974, 0.122869]"
Cc1ccc(C2CC(C(=O)O)=Nc3c(C(N)=O)nnn32)cc1,"[-0.377637, 0.16482, -0.153155, -0.137475, 0.024239, 0.095516, -0.253836, 0.203343, 0.623396, -0.514128, -0.527465, -0.338788, 0.223813, -0.072652, 0.604494, -0.687368, -0.582734, -0.236958, -0.107393, 0.028902, -0.12939, -0.154196, 0.122083, 0.118644, 0.118859, 0.112124, 0.109955, 0.083316, 0.137999, 0.139712, 0.437701, 0.335665, 0.363287, 0.110676, 0.114632]"
CC(C)(CC(=O)O)N(C(N)=O)c1ccccc1F,"[-0.415969, 0.365054, -0.42521, -0.401476, 0.708944, -0.523158, -0.561642, -0.325653, 0.705241, -0.721263, -0.633331, 0.083773, -0.127338, -0.115544, -0.068863, -0.222691, 0.226417, -0.145444, 0.117975, 0.128356, 0.135032, 0.13378, 0.122291, 0.115971, 0.130221, 0.132752, 0.415925, 0.328971, 0.354285, 0.123914, 0.108623, 0.110019, 0.140038]"
CC(C)(C)OC(=O)NC1CCNC1c1ncc[nH]1,"[-0.427875, 0.455967, -0.440163, -0.440058, -0.377331, 0.731584, -0.61789, -0.505333, 0.144923, -0.207438, 0.023082, -0.447572, 0.042148, 0.278038, -0.445018, -0.058233, -0.084589, -0.287271, 0.11691, 0.128739, 0.128334, 0.126071, 0.13105, 0.131377, 0.120583, 0.132921, 0.129549, 0.317606, 0.06595, 0.091844, 0.089817, 0.047362, 0.074323, 0.239186, 0.064946, 0.116062, 0.124022, 0.286377]"
Oc1c(C2=NN(C)C(c3c(C)cccc3)C2)ccc(O)c1,"[-0.469648, 0.317158, -0.128297, 0.199811, -0.334316, 0.004363, -0.254208, 0.063405, -0.004345, 0.107181, -0.37319, -0.166969, -0.107225, -0.109413, -0.141132, -0.233972, -0.059043, -0.298645, 0.361453, -0.505825, -0.393123, 0.39966, 0.108106, 0.088619, 0.112943, 0.055713, 0.1151, 0.118666, 0.119155, 0.102222, 0.097639, 0.101344, 0.09755, 0.104922, 0.10317, 0.105148, 0.130447, 0.411187, 0.154391]"
CN(C)CCCC12CCCc3cccc(c31)N(C)C2=O,"[-0.232355, -0.131821, -0.228035, -0.020039, -0.145935, -0.161876, 0.019009, -0.151387, -0.113082, -0.169086, 0.095546, -0.197774, -0.083201, -0.215436, 0.133911, -0.090703, -0.126056, -0.204003, 0.462622, -0.522463, 0.096598, 0.071147, 0.097999, 0.073235, 0.102269, 0.093571, 0.06622, 0.03729, 0.07822, 0.071527, 0.079303, 0.081069, 0.076975, 0.085022, 0.070556, 0.073511, 0.088044, 0.082099, 0.104705, 0.101856, 0.115988, 0.104727, 0.121219, 0.109015]"
O(c1ccc(N/C=C/C(OC)=C(C#N)C#N)cc1)C,"[-0.213701, 0.247873, -0.221632, -0.165841, 0.172774, -0.289783, 0.150604, -0.372895, 0.311346, -0.165861, -0.13561, -0.205824, 0.302774, -0.46823, 0.285103, -0.47003, -0.163088, -0.192327, -0.131288, 0.124783, 0.126489, 0.31862, 0.111577, 0.138598, 0.115847, 0.114641, 0.116046, 0.120941, 0.133456, 0.111353, 0.097003, 0.096283]"
S(=O)(=O)(Nc1nsnc1OCC)c1ccc(N)cc1,"[1.193849, -0.554844, -0.55534, -0.539093, 0.321551, -0.450682, 0.264743, -0.473654, 0.310427, -0.223884, 0.128121, -0.367188, -0.18703, -0.052134, -0.230526, 0.338085, -0.661604, -0.231524, -0.051155, 0.326176, 0.069884, 0.068959, 0.119527, 0.116614, 0.11732, 0.125392, 0.131782, 0.345689, 0.34441, 0.132006, 0.124123]"
CN1CC2CN(Cc3ccccc3)CCN2c2cccnc21,"[-0.215029, -0.142761, -0.079315, 0.075105, -0.082945, -0.205376, -0.08112, 0.075502, -0.1449, -0.097202, -0.107531, -0.093754, -0.145936, -0.052444, -0.044848, -0.189311, 0.062311, -0.158538, -0.178924, 0.05529, -0.398685, 0.243674, 0.102974, 0.090514, 0.103105, 0.073698, 0.089629, 0.052242, 0.055459, 0.083646, 0.077914, 0.076297, 0.103289, 0.104039, 0.102045, 0.100734, 0.103931, 0.083747, 0.05175, 0.062925, 0.082859, 0.116733, 0.112248, 0.076959]"
CCOC(=O)C(C)C1(O)c2ccccc2-c2ncccc21,"[-0.369111, 0.116143, -0.266194, 0.597434, -0.528618, -0.163334, -0.339451, 0.274146, -0.57458, -0.02155, -0.128423, -0.090118, -0.097947, -0.107643, -0.007942, 0.182462, -0.365806, 0.08703, -0.156925, -0.060197, -0.053024, 0.119727, 0.118153, 0.117489, 0.06856, 0.068685, 0.114893, 0.115372, 0.115756, 0.111726, 0.372389, 0.112071, 0.104675, 0.102868, 0.110089, 0.084955, 0.11932, 0.11692]"
Fc1cc(NC(=O)N2[C@@H](C#N)[C@@H](c3ccccc3)[C@H]2CO)ccc1,"[-0.162306, 0.321608, -0.333907, 0.284697, -0.446895, 0.639923, -0.549711, -0.304182, 0.077216, 0.26613, -0.421313, -0.078723, 0.079841, -0.149761, -0.090705, -0.105347, -0.085989, -0.148443, 0.068974, 0.070717, -0.540619, -0.23899, -0.043872, -0.264184, 0.157843, 0.305488, 0.107119, 0.105939, 0.114097, 0.106728, 0.1064, 0.10765, 0.104784, 0.076399, 0.05692, 0.067587, 0.359361, 0.126247, 0.11296, 0.14032]"
S(=O)(=O)(C1=NNCC1c1ccc(C)cc1)Cc1oc(S)nn1,"[1.077542, -0.558624, -0.555394, -0.060202, -0.161173, -0.2084, -0.031491, -0.052042, 0.051666, -0.145985, -0.145437, 0.154142, -0.377097, -0.147995, -0.132876, -0.40335, 0.392974, -0.20447, 0.335464, -0.120189, -0.313864, -0.272644, 0.281637, 0.086389, 0.090183, 0.096429, 0.103707, 0.108685, 0.11993, 0.11522, 0.116164, 0.100694, 0.110405, 0.190109, 0.162047, 0.197847]"
Cn1c(=O)c(S(=O)(=O)C2CCCCC2)c(O)c2ccccc12,"[-0.219728, -0.08727, 0.489441, -0.537061, -0.403532, 1.106979, -0.59729, -0.610144, -0.140366, -0.144259, -0.117966, -0.13134, -0.116137, -0.138149, 0.368043, -0.410589, -0.123969, -0.095452, -0.115689, -0.045714, -0.194407, 0.186341, 0.114053, 0.133989, 0.11308, 0.11113, 0.083549, 0.072838, 0.072771, 0.072343, 0.066496, 0.071026, 0.075329, 0.072314, 0.082572, 0.086225, 0.394487, 0.104668, 0.114815, 0.115454, 0.121123]"
Cn1cnnc1SC(CN)c1ccccc1Br,"[-0.224871, 0.02221, 0.046462, -0.273097, -0.282168, 0.173989, -0.086971, -0.018104, 0.051585, -0.673861, 0.022451, -0.131794, -0.094598, -0.079942, -0.137353, 0.076299, -0.115384, 0.121593, 0.118191, 0.133771, 0.13006, 0.090329, 0.049455, 0.082826, 0.28885, 0.266359, 0.10197, 0.107897, 0.111744, 0.122102]"
COc1cc(C)cc(C)c1-c1c(CN)csc1C,"[-0.129898, -0.196393, 0.230264, -0.32453, 0.194081, -0.374569, -0.273152, 0.139095, -0.371492, -0.110925, -0.034502, 0.014936, 0.047216, -0.678699, -0.266584, 0.006646, 0.046909, -0.349103, 0.095506, 0.107394, 0.095719, 0.119945, 0.117458, 0.118725, 0.118969, 0.108867, 0.120892, 0.118297, 0.112191, 0.066184, 0.067801, 0.279469, 0.264574, 0.149812, 0.123089, 0.125574, 0.120232]"
C#CCNC1(C(=O)O)CCC(C)(C)c2ccccc21,"[-0.389009, 0.011812, 0.042434, -0.452331, 0.101807, 0.626398, -0.539776, -0.533292, -0.205617, -0.172059, 0.192545, -0.378204, -0.382644, 0.030989, -0.142392, -0.097355, -0.108966, -0.115089, -0.008125, 0.246605, 0.094966, 0.093858, 0.257081, 0.422293, 0.093392, 0.088023, 0.084778, 0.078858, 0.108885, 0.10942, 0.104617, 0.110828, 0.104073, 0.110215, 0.103685, 0.101895, 0.104059, 0.101344]"
S(=O)(=O)(NC(=O)C1C(C)(C)C1)Cc1onc(-c2ccccc2)c1,"[1.261087, -0.573295, -0.559813, -0.603497, 0.610714, -0.536931, -0.227251, 0.251269, -0.383754, -0.382035, -0.29573, -0.379145, 0.271361, -0.069597, -0.25244, 0.174035, 0.043793, -0.127359, -0.096797, -0.089974, -0.092686, -0.115204, -0.3332, 0.35154, 0.133555, 0.113456, 0.116123, 0.11214, 0.112289, 0.11318, 0.115309, 0.12409, 0.123974, 0.180343, 0.185611, 0.114501, 0.108879, 0.105996, 0.109339, 0.109633, 0.176491]"
CC(=O)NSCC(C(=O)O)N(C)C(=O)OC(C)(C)C,"[-0.489535, 0.652583, -0.578857, -0.470695, 0.067194, -0.218768, 0.000542, 0.62087, -0.550159, -0.516356, -0.220151, -0.212151, 0.67001, -0.589463, -0.339564, 0.451614, -0.424173, -0.435693, -0.436258, 0.155419, 0.151911, 0.13597, 0.319548, 0.140702, 0.133772, 0.115641, 0.432854, 0.11419, 0.098573, 0.099204, 0.12324, 0.12224, 0.122764, 0.128261, 0.124368, 0.121113, 0.128033, 0.128408, 0.1228]"
CC1C2(C)CCN(C)C1(C#N)Cc1ccc(O)cc12,"[-0.35669, -0.034752, 0.13088, -0.376787, -0.208987, -0.020707, -0.221631, -0.232829, 0.157766, 0.286699, -0.483066, -0.239204, 0.034689, -0.121956, -0.264802, 0.321337, -0.530717, -0.274971, 0.029554, 0.110674, 0.121784, 0.1123, 0.073944, 0.114943, 0.111922, 0.118304, 0.095423, 0.088761, 0.083538, 0.051375, 0.103165, 0.088932, 0.111469, 0.109129, 0.108878, 0.117307, 0.132845, 0.422171, 0.129311]"
N#CC1=C2N(c3c(cccc3)N2)C(N)=C(C#N)C12CCCC2,"[-0.49489, 0.299584, -0.244352, 0.295856, -0.148267, 0.102506, 0.164055, -0.189732, -0.095408, -0.111207, -0.182401, -0.352129, 0.380429, -0.647576, -0.256633, 0.299936, -0.489203, 0.172899, -0.188455, -0.117616, -0.119634, -0.188267, 0.13294, 0.107932, 0.112682, 0.123579, 0.339303, 0.345524, 0.329628, 0.084399, 0.084389, 0.073807, 0.06842, 0.07331, 0.068816, 0.082478, 0.083298]"
Brc1cc2c(cc1)C(=O)C(OC)(CO)N2,"[-0.117873, 0.160424, -0.256424, 0.272343, -0.154487, -0.023102, -0.193335, 0.357993, -0.434963, 0.258537, -0.283604, -0.124918, 0.011042, -0.52194, -0.470716, 0.147122, 0.121323, 0.128665, 0.094096, 0.085161, 0.110137, 0.084893, 0.073102, 0.369667, 0.306858]"
COc1ccc(C)cc1C1(CN)CCC(OC)(OC)CC1,"[-0.13444, -0.181686, 0.2023, -0.242892, -0.150752, 0.128063, -0.367978, -0.19396, -0.03922, 0.08957, 0.013441, -0.675406, -0.179452, -0.246804, 0.434122, -0.328144, -0.120283, -0.309021, -0.121452, -0.246546, -0.159688, 0.094954, 0.106866, 0.095549, 0.115507, 0.106343, 0.113833, 0.112274, 0.111936, 0.109051, 0.063178, 0.051298, 0.278962, 0.273176, 0.080176, 0.065393, 0.096152, 0.09543, 0.083822, 0.078961, 0.095856, 0.080299, 0.085547, 0.09676, 0.089724, 0.095227, 0.075023, 0.078925]"
Cn1c(C(=O)CN)cc2cccc(Br)c12,"[-0.241937, 0.046728, -0.005288, 0.393035, -0.458057, -0.05754, -0.675715, -0.257353, 0.032006, -0.125396, -0.105432, -0.141237, 0.029203, -0.113512, 0.067866, 0.106026, 0.107843, 0.135139, 0.095193, 0.095225, 0.292781, 0.285955, 0.145185, 0.116282, 0.110314, 0.12269]"
CCOC(=O)C(C)(C)C1(O)CCSc2ccccc21,"[-0.371124, 0.12185, -0.284059, 0.583329, -0.517263, 0.033442, -0.374519, -0.371059, 0.29075, -0.573481, -0.234781, -0.128169, -0.111902, 0.039979, -0.145483, -0.089092, -0.110764, -0.110332, -0.044036, 0.113764, 0.117083, 0.116658, 0.066367, 0.062884, 0.116674, 0.11782, 0.11292, 0.123787, 0.105732, 0.116733, 0.386666, 0.088664, 0.100933, 0.093398, 0.12143, 0.112692, 0.107106, 0.105001, 0.110402]"
Cc1ccc(S(=O)(=O)NC(C)(CO)c2ccccc2)cc1,"[-0.381018, 0.189046, -0.152344, -0.067791, -0.124696, 1.173421, -0.59474, -0.583294, -0.593759, 0.262784, -0.417784, 0.019144, -0.520391, 0.030972, -0.141655, -0.095335, -0.106018, -0.101346, -0.130888, -0.070438, -0.158816, 0.122477, 0.127315, 0.122713, 0.116636, 0.116959, 0.315946, 0.126473, 0.123922, 0.12268, 0.06842, 0.077553, 0.367176, 0.10949, 0.104028, 0.099407, 0.103281, 0.098578, 0.121455, 0.120436]"
O=c1c2c(Br)cccc2ccn1C1CC1,"[-0.528665, 0.474305, -0.135181, 0.11389, -0.114442, -0.157971, -0.054668, -0.157301, 0.129849, -0.266524, 0.035479, -0.115192, 0.09281, -0.261079, -0.234181, 0.122781, 0.1161, 0.117933, 0.131003, 0.108834, 0.081711, 0.122317, 0.124417, 0.131241, 0.122534]"
O=c1nc(SCCCO)[nH]nc1Cc1ccco1,"[-0.509038, 0.500435, -0.486633, 0.337105, -0.086529, -0.119805, -0.148811, 0.123696, -0.567071, -0.18701, -0.177169, 0.106691, -0.25176, 0.232429, -0.265751, -0.202026, 0.011301, -0.160364, 0.108942, 0.105946, 0.088224, 0.090754, 0.0481, 0.044234, 0.380884, 0.321039, 0.13467, 0.124471, 0.147631, 0.140618, 0.114797]"
O=C1C=C2[C@H]([C@@H]3[C@H]4OC[C@]5([C@](O)(C#C)CC[C@@H]5[C@H]3CC2)C4)CC1,"[-0.519921, 0.503069, -0.335554, 0.170534, -0.050405, -0.093471, 0.177168, -0.338678, 0.038033, 0.029504, 0.337357, -0.570272, -0.05496, -0.347563, -0.213184, -0.148385, -0.042243, -0.027927, -0.151706, -0.176528, -0.255131, -0.143212, -0.254416, 0.125562, 0.079457, 0.071714, 0.048121, 0.061207, 0.059164, 0.387477, 0.245785, 0.098663, 0.089155, 0.076022, 0.080462, 0.062144, 0.051842, 0.078655, 0.080665, 0.090953, 0.096885, 0.102951, 0.100903, 0.081236, 0.082503, 0.11069, 0.105674]"
COc1cc(N)cc(Br)c1N1CCCCC1C,"[-0.133072, -0.183656, 0.22828, -0.381209, 0.344694, -0.657277, -0.326526, 0.07321, -0.110495, -0.02551, -0.207022, -0.020062, -0.139497, -0.10753, -0.178452, 0.171121, -0.388416, 0.096771, 0.095091, 0.109573, 0.12799, 0.322081, 0.323205, 0.130733, 0.030725, 0.065833, 0.068037, 0.068716, 0.059686, 0.065241, 0.080786, 0.058052, 0.025208, 0.108952, 0.108461, 0.096275]"
S1(=O)(=O)N2O[C@]23C(=O)O[C@H]2C(C)(C)[C@]3(C1)CC2,"[1.145844, -0.522314, -0.528882, -0.216179, -0.161357, 0.126442, 0.549757, -0.455864, -0.289321, 0.1532, 0.126489, -0.394025, -0.376382, 0.036189, -0.364543, -0.186217, -0.207395, 0.07799, 0.121023, 0.123987, 0.127326, 0.118152, 0.124396, 0.125674, 0.154024, 0.16981, 0.102742, 0.106447, 0.104197, 0.10879]"
Cc1ccc(S(=O)(=O)n2c(C)cc(C)nc2=O)cc1,"[-0.386789, 0.202286, -0.166555, -0.061562, -0.136776, 1.150641, -0.535148, -0.551191, -0.359399, 0.36951, -0.422747, -0.384849, 0.426464, -0.414449, -0.529325, 0.653343, -0.563094, -0.015895, -0.165163, 0.126672, 0.132432, 0.123938, 0.121331, 0.121924, 0.156127, 0.147649, 0.138357, 0.150013, 0.141554, 0.141212, 0.137298, 0.126906, 0.125285]"
s1c(NC(=O)C(=O)C(C#N)c2c(C)cccc2)nc([N+]([O-])=O)c1,"[0.150508, 0.327993, -0.390598, 0.456483, -0.445136, 0.359464, -0.35594, -0.141145, 0.308814, -0.427531, -0.012077, 0.121304, -0.389136, -0.143525, -0.072149, -0.084887, -0.144361, -0.409096, 0.177079, 0.575452, -0.361857, -0.397813, -0.240431, 0.33914, 0.158482, 0.129817, 0.120672, 0.132427, 0.114547, 0.113011, 0.114638, 0.117991, 0.197861]"
ClCCOC(=O)N(C(=O)OCCCl)c1onc2c1CCC2,"[-0.183655, -0.060156, 0.061959, -0.284905, 0.714429, -0.530336, -0.33415, 0.697737, -0.512166, -0.297706, 0.058038, -0.083679, -0.140617, 0.238313, -0.103815, -0.271974, 0.179602, -0.123831, -0.121611, -0.109569, -0.168018, 0.116845, 0.119474, 0.086988, 0.083537, 0.09714, 0.094678, 0.123403, 0.111305, 0.085456, 0.093934, 0.075377, 0.079769, 0.104364, 0.10384]"
COC1CCC(c2oc3ccc(C)cc3c(=O)c2O)CC1OC,"[-0.12858, -0.281196, 0.130318, -0.192052, -0.140456, -0.023999, 0.146577, -0.169364, 0.231594, -0.196606, -0.118164, 0.143804, -0.37086, -0.142004, -0.12531, 0.33464, -0.508655, 0.031888, -0.454429, -0.225527, 0.137613, -0.278518, -0.130164, 0.075269, 0.099526, 0.07829, 0.051649, 0.082573, 0.087204, 0.080076, 0.080006, 0.086587, 0.135938, 0.11357, 0.12151, 0.116542, 0.119498, 0.117514, 0.388606, 0.09571, 0.089215, 0.052331, 0.077588, 0.080302, 0.099946]"
Nc1cc(F)c(SCCOCC(F)(F)F)c(F)c1,"[-0.6733, 0.384511, -0.399812, 0.317343, -0.152005, -0.250892, -0.087388, -0.189855, 0.061178, -0.236049, -0.165557, 0.757155, -0.262244, -0.252994, -0.246974, 0.321971, -0.146407, -0.395636, 0.347453, 0.347561, 0.158396, 0.11731, 0.115226, 0.065065, 0.064183, 0.125366, 0.120706, 0.155691]"
Cc1ccc(-c2cn(CC(=O)NC3CCCCC3)c(=O)o2)cc1,"[-0.377716, 0.15599, -0.158606, -0.12445, 0.021369, 0.13999, -0.163459, -0.13432, -0.143173, 0.540187, -0.555278, -0.457618, 0.181772, -0.185353, -0.116497, -0.125857, -0.117336, -0.183646, 0.647599, -0.573748, -0.260645, -0.126687, -0.159543, 0.118765, 0.118007, 0.118494, 0.11076, 0.108037, 0.155739, 0.122051, 0.12214, 0.304877, 0.062558, 0.073829, 0.077515, 0.066196, 0.067154, 0.067047, 0.067866, 0.067621, 0.06494, 0.073789, 0.081594, 0.116323, 0.111723]"
CCC(C)(O)CCOP(=O)(O)OP(=O)(O)O,"[-0.321339, -0.183769, 0.387476, -0.447551, -0.605104, -0.242558, 0.115728, -0.476965, 1.588659, -0.82316, -0.699136, -0.699487, 1.663149, -0.82745, -0.703599, -0.729362, 0.097961, 0.100512, 0.104906, 0.085523, 0.086005, 0.119549, 0.124089, 0.120724, 0.38631, 0.101439, 0.102866, 0.074511, 0.078223, 0.469049, 0.47491, 0.477892]"
Cc1cc(=O)c(C(=O)OCc2ccccc2C#N)nn1-c1ccccc1,"[-0.404807, 0.255085, -0.330896, 0.391476, -0.507964, -0.036452, 0.586476, -0.485024, -0.270357, 0.024599, 0.050963, -0.132621, -0.054513, -0.098981, -0.104834, -0.004456, 0.280171, -0.448609, -0.201577, 0.07448, 0.128449, -0.161166, -0.076877, -0.090781, -0.075636, -0.159159, 0.148188, 0.141842, 0.140562, 0.156971, 0.089203, 0.106247, 0.11221, 0.115252, 0.11448, 0.12524, 0.130905, 0.112495, 0.110997, 0.114199, 0.134223]"
CN(C)c1nc(Cn2c(Cl)cccc2=O)ns1,"[-0.221786, -0.018731, -0.234889, 0.255093, -0.507655, 0.374169, -0.104431, -0.120408, 0.245943, -0.064086, -0.278655, 0.014463, -0.282084, 0.511062, -0.564414, -0.444952, 0.082244, 0.119023, 0.106248, 0.113358, 0.126597, 0.106556, 0.11427, 0.118293, 0.143152, 0.148527, 0.123255, 0.139839]"
Brc1cncc(Br)c1OC1CC1,"[-0.060384, -0.02678, 0.055806, -0.29379, 0.054708, -0.026313, -0.060613, 0.201942, -0.259556, 0.160552, -0.270148, -0.271949, 0.10691, 0.107185, 0.07823, 0.120122, 0.132099, 0.121161, 0.130818]"
Cc1nc(SCc2cc(=O)[nH][nH]2)c2oc3ccccc3c2n1,"[-0.431372, 0.463855, -0.420707, 0.143739, -0.012217, -0.211161, 0.262551, -0.411874, 0.543919, -0.585829, -0.326259, -0.254246, 0.066945, -0.1762, 0.223636, -0.197534, -0.060749, -0.122129, -0.08118, -0.079862, 0.167226, -0.438623, 0.136757, 0.14137, 0.137719, 0.135641, 0.132349, 0.175111, 0.308224, 0.288026, 0.142401, 0.109226, 0.111945, 0.119302]"
[O-][N+]1=C(c2ccc(OC)cc2)C(C)(C)N(O)C1(C)C,"[-0.499679, 0.234941, -0.012581, 0.028004, -0.100246, -0.213801, 0.265358, -0.215936, -0.133924, -0.239469, -0.098731, 0.230724, -0.41602, -0.39422, -0.12162, -0.419539, 0.309394, -0.431028, -0.412338, 0.110769, 0.130237, 0.110379, 0.095913, 0.0974, 0.12206, 0.11239, 0.115664, 0.122922, 0.118244, 0.121499, 0.117607, 0.120274, 0.365582, 0.123955, 0.134145, 0.1296, 0.131388, 0.132059, 0.128626]"
CCc1nn(-c2ccc(Cl)cc2)c(-n2cccc2)c1C(=O)O,"[-0.316649, -0.133018, 0.221812, -0.351562, 0.063582, 0.142253, -0.138121, -0.143723, 0.155319, -0.133671, -0.141105, -0.133972, 0.216957, -0.024412, -0.085198, -0.182764, -0.197323, -0.0531, -0.312656, 0.680367, -0.560158, -0.535357, 0.105849, 0.106471, 0.100763, 0.09381, 0.093516, 0.129442, 0.138319, 0.133249, 0.132905, 0.118852, 0.133469, 0.130786, 0.126978, 0.418089]"
Cc1ccc(P(=O)(CC(=O)O)c2ccc(C)cc2)cc1,"[-0.383689, 0.178783, -0.161091, -0.070943, -0.18845, 0.931563, -0.750748, -0.534372, 0.748313, -0.585418, -0.552057, -0.196505, -0.064413, -0.168997, 0.180472, -0.38118, -0.161362, -0.071573, -0.077467, -0.160864, 0.123959, 0.124301, 0.127023, 0.120626, 0.113283, 0.183507, 0.183836, 0.434643, 0.112746, 0.118568, 0.126281, 0.123062, 0.121825, 0.11875, 0.105034, 0.112865, 0.11969]"
S(P(=O)(OCC)OCC)Cc1ccncc1,"[-0.26927, 1.137417, -0.728942, -0.413116, 0.146199, -0.357356, -0.409676, 0.148163, -0.362012, -0.139955, 0.156919, -0.193034, 0.10151, -0.348784, 0.100358, -0.195884, 0.069556, 0.057127, 0.119671, 0.106124, 0.117299, 0.076872, 0.0577, 0.118217, 0.111766, 0.119981, 0.123509, 0.126623, 0.125075, 0.085953, 0.087372, 0.124616]"
Nc1ccc(SCc2ccco2)c(C(F)(F)F)c1,"[-0.667885, 0.326894, -0.216764, -0.091292, 0.0153, -0.133798, -0.217511, 0.236451, -0.255114, -0.201929, 0.016263, -0.162238, -0.128052, 0.761597, -0.250075, -0.249707, -0.256789, -0.230629, 0.343294, 0.334673, 0.127256, 0.11176, 0.12103, 0.128706, 0.149543, 0.141129, 0.115178, 0.132712]"
NCc1cn([C@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O,"[-0.679614, 0.055502, -0.182846, 0.033561, -0.225368, 0.3086, -0.297587, 0.229043, -0.585683, 0.115369, -0.008388, -0.670027, -0.344591, 0.642611, -0.564558, -0.4748, 0.548078, -0.545732, 0.282888, 0.283634, 0.079681, 0.069559, 0.12419, 0.064125, 0.122948, 0.111401, 0.042132, 0.379938, 0.063908, 0.065063, 0.072082, 0.254466, 0.283253, 0.347162]"
CCOCc1nc(C2(C)CC2)n(CCc2ccccc2)n1,"[-0.362533, 0.111105, -0.281442, -0.017405, 0.287423, -0.502999, 0.231914, 0.125352, -0.371543, -0.260986, -0.241775, 0.099813, -0.040655, -0.197395, 0.111076, -0.153968, -0.094422, -0.111884, -0.09, -0.160696, -0.38893, 0.109697, 0.110698, 0.108257, 0.045337, 0.039291, 0.090024, 0.074569, 0.104175, 0.120545, 0.124372, 0.121846, 0.120279, 0.121224, 0.121408, 0.086009, 0.09923, 0.091306, 0.098748, 0.108013, 0.104313, 0.104504, 0.1012, 0.104907]"
Nc1cc(-c2ccco2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1,"[-0.669254, 0.337106, -0.384998, 0.139349, 0.15676, -0.222075, -0.203911, 0.034117, -0.134899, -0.324547, -0.025696, 0.492861, -0.471872, 0.281805, 0.022453, -0.121705, -0.099325, -0.082578, -0.099733, -0.10549, -0.378572, 0.592919, -0.573344, -0.429835, 0.339783, 0.329379, 0.166288, 0.149408, 0.144288, 0.119181, 0.111741, 0.108587, 0.103741, 0.109947, 0.110959, 0.152974, 0.324186]"
S(=O)(=O)(ON1C(=O)c2c(ccc(N)c2)C1=O)C(C)C,"[1.146415, -0.540914, -0.543587, -0.245588, -0.13551, 0.478965, -0.434587, -0.037536, -0.132439, -0.03741, -0.218261, 0.334512, -0.647815, -0.201811, 0.463572, -0.448249, -0.034786, -0.348284, -0.360917, 0.120711, 0.131724, 0.350284, 0.339748, 0.13901, 0.110618, 0.121938, 0.135214, 0.123094, 0.121552, 0.117887, 0.13245]"
S=C1N(/C=C(\C(=O)c2ccccc2)C(=O)C)CCN1,"[-0.537859, 0.366444, -0.07206, 0.086377, -0.281115, 0.418444, -0.469293, -0.055711, -0.094122, -0.094872, -0.069943, -0.098095, -0.085323, 0.523141, -0.500506, -0.466212, -0.034534, 0.018098, -0.338303, 0.103889, 0.105502, 0.111695, 0.107668, 0.111238, 0.112922, 0.142236, 0.151141, 0.146801, 0.106655, 0.093521, 0.082578, 0.083867, 0.325733]"
CC1CCCN(Cc2nc(C(C)C)c(CN)s2)C1,"[-0.368255, 0.071858, -0.15254, -0.135319, -0.020189, -0.179419, -0.094948, 0.180776, -0.395487, 0.127511, 0.087674, -0.358418, -0.355874, -0.110974, 0.053802, -0.678006, -0.024369, -0.061304, 0.102662, 0.102917, 0.101248, 0.044802, 0.070792, 0.063657, 0.066498, 0.069737, 0.037372, 0.065999, 0.084892, 0.098583, 0.054019, 0.100125, 0.105885, 0.110224, 0.104412, 0.103608, 0.107917, 0.07846, 0.07412, 0.281946, 0.274753, 0.047584, 0.06127]"
CCOC(=O)C(C)(C)n1c(NC)nc2ccccc12,"[-0.365791, 0.116136, -0.268182, 0.527888, -0.505468, 0.21095, -0.404516, -0.406453, -0.17611, 0.445221, -0.409096, -0.168526, -0.540273, 0.158229, -0.159918, -0.115876, -0.106352, -0.182175, 0.087337, 0.118156, 0.119837, 0.118113, 0.068479, 0.071224, 0.123932, 0.133389, 0.12855, 0.129934, 0.126947, 0.122382, 0.289112, 0.101542, 0.085899, 0.099851, 0.120821, 0.101016, 0.101241, 0.10255]"
Cc1cnc2c(C(=O)N3CCCC3(C)C(N)=O)cnn2c1,"[-0.366861, 0.060277, 0.074519, -0.355556, 0.232152, -0.237746, 0.523699, -0.550739, -0.202401, -0.014665, -0.134756, -0.185256, 0.169484, -0.408737, 0.563369, -0.683301, -0.590057, 0.017759, -0.334719, 0.151545, -0.037594, 0.127013, 0.126251, 0.127068, 0.100688, 0.072205, 0.067905, 0.089266, 0.076969, 0.095263, 0.096568, 0.12888, 0.123416, 0.124988, 0.344615, 0.331196, 0.137455, 0.139837]"
O=C1c2ccccc2S(=O)N1OCc1ccccc1,"[-0.474002, 0.467234, -0.058555, -0.065525, -0.075803, -0.067266, -0.08241, -0.064089, 0.592351, -0.522437, -0.196298, -0.129125, -0.001238, 0.068917, -0.146953, -0.093167, -0.101946, -0.091123, -0.139149, 0.12301, 0.118281, 0.118986, 0.12501, 0.081027, 0.081595, 0.111002, 0.102434, 0.103773, 0.105863, 0.109602]"
CC(C)(C)OC(=O)N1CCC(C2(N)CCCC2)CC1,"[-0.435809, 0.453299, -0.434626, -0.420853, -0.356395, 0.663349, -0.604439, -0.251253, -0.002242, -0.179477, -0.032676, 0.274661, -0.722071, -0.2175, -0.114074, -0.112041, -0.190537, -0.175019, -0.004332, 0.12823, 0.121701, 0.123282, 0.127476, 0.120437, 0.119468, 0.118791, 0.119626, 0.119516, 0.061127, 0.068404, 0.084697, 0.08022, 0.053046, 0.280705, 0.282963, 0.07493, 0.076718, 0.063944, 0.057402, 0.064736, 0.060793, 0.072241, 0.0839, 0.077608, 0.078659, 0.055925, 0.085489]"
Cc1nn(-c2ccc(Cl)cc2)c2c(=O)ccccc12,"[-0.384651, 0.214543, -0.336535, 0.11953, 0.135503, -0.135789, -0.14835, 0.154103, -0.141314, -0.146251, -0.120006, -0.017147, 0.407504, -0.492023, -0.213239, -0.026935, -0.109977, -0.072029, -0.06905, 0.13165, 0.139672, 0.131122, 0.132692, 0.135573, 0.135931, 0.125193, 0.129955, 0.106922, 0.105249, 0.108154]"
Nc1c(C(=O)C2CC2)oc2ccc(Br)cc12,"[-0.589713, 0.223951, -0.076626, 0.393038, -0.510681, -0.114479, -0.218072, -0.208405, -0.190217, 0.223501, -0.172211, -0.118886, 0.095382, -0.141631, -0.14382, -0.088699, 0.339402, 0.333814, 0.105129, 0.113685, 0.114942, 0.114743, 0.112949, 0.144106, 0.126778, 0.132018]"
CC(=O)c1nnn(-c2cc(C(F)(F)F)cnc2C#N)c1C,"[-0.473331, 0.524462, -0.46821, -0.080765, -0.18229, -0.11129, 0.034372, 0.106092, -0.089271, -0.132829, 0.766455, -0.246632, -0.243151, -0.237018, 0.120215, -0.279149, 0.160894, 0.248358, -0.356744, 0.180383, -0.393593, 0.138993, 0.155539, 0.153265, 0.146594, 0.118196, 0.146206, 0.151713, 0.142534]"
CNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)CC(c1ccccc1)C2,"[-0.166474, -0.333068, 0.332515, -0.440029, 0.046221, 0.465709, -0.474624, 0.38561, -0.408408, -0.344794, 0.38401, -0.411085, -0.462554, 0.193176, -0.292187, 0.487314, -0.494309, -0.289209, 0.014766, 0.079914, -0.156878, -0.091843, -0.116615, -0.09506, -0.147115, -0.232606, 0.100299, 0.092003, 0.097151, 0.287313, 0.136053, 0.13445, 0.135513, 0.144403, 0.134586, 0.136141, 0.135471, 0.111877, 0.116017, 0.068109, 0.106604, 0.101936, 0.104164, 0.103457, 0.10465, 0.111061, 0.106366]"
CC1Sc2ccc(C(N)CN(C)C)cc2NC1=O,"[-0.350034, -0.058373, -0.100854, -0.043327, -0.116608, -0.158243, 0.067332, 0.155814, -0.712428, -0.095961, -0.119899, -0.227742, -0.23117, -0.239739, 0.19529, -0.40967, 0.546354, -0.558754, 0.1233, 0.125296, 0.120557, 0.125379, 0.114654, 0.100103, 0.062177, 0.289394, 0.288649, 0.07443, 0.050614, 0.076158, 0.097596, 0.099114, 0.076748, 0.097213, 0.097327, 0.117899, 0.321405]"
COC(=O)c1c(Br)cc(Br)c(N)c1C,"[-0.125876, -0.254579, 0.58521, -0.513843, -0.147287, 0.069174, -0.110456, -0.175169, 0.004457, -0.097916, 0.207675, -0.644477, 0.059593, -0.362915, 0.106052, 0.115322, 0.105822, 0.139843, 0.324899, 0.327641, 0.125972, 0.127293, 0.133565]"
O(/C(O)=C(\C#N)c1nc2c(c(C)c1)cccc2)CC,"[-0.287339, 0.500571, -0.491526, -0.295893, 0.309545, -0.485745, 0.28701, -0.417653, 0.209392, -0.036442, 0.173078, -0.37875, -0.252203, -0.124613, -0.102333, -0.083631, -0.159987, 0.130165, -0.380392, 0.427696, 0.126897, 0.127367, 0.126322, 0.123006, 0.101943, 0.108779, 0.108402, 0.118059, 0.068784, 0.080888, 0.13403, 0.120712, 0.113858]"
CN(C)c1cc(CNS(=O)(=O)N2CCOC(C)(C)C2)ccn1,"[-0.221515, -0.09849, -0.223218, 0.335762, -0.301943, 0.143434, 0.010966, -0.54084, 1.218437, -0.570629, -0.556262, -0.315394, -0.053041, 0.044572, -0.330609, 0.373354, -0.430602, -0.427212, -0.104349, -0.256722, 0.11457, -0.419051, 0.095235, 0.104681, 0.116197, 0.105088, 0.102956, 0.093134, 0.121401, 0.091956, 0.06461, 0.310646, 0.098253, 0.066345, 0.056618, 0.083682, 0.120351, 0.114626, 0.125546, 0.12014, 0.127428, 0.119816, 0.096052, 0.074266, 0.118636, 0.08112]"
NC(=O)C1CN(C(=O)COc2ccccc2F)C1,"[-0.724067, 0.622913, -0.578956, -0.144664, -0.032629, -0.223555, 0.500745, -0.51651, -0.072468, -0.196309, 0.140269, -0.223109, -0.093817, -0.105676, -0.220244, 0.19658, -0.138185, -0.041758, 0.358381, 0.350777, 0.109777, 0.087628, 0.086229, 0.103729, 0.102236, 0.124076, 0.106738, 0.109437, 0.141345, 0.082722, 0.088365]"
NC(=O)C1Cn2ccnc2C2(CCN(C(=O)c3ccncn3)CC2)O1,"[-0.66907, 0.585419, -0.587048, 0.058815, -0.089265, 0.009445, -0.143465, -0.049393, -0.436789, 0.176472, 0.243723, -0.222781, -0.016581, -0.164137, 0.438834, -0.521667, 0.174813, -0.205349, 0.153843, -0.370886, 0.26304, -0.349285, -0.008896, -0.243925, -0.309708, 0.296674, 0.347996, 0.07613, 0.098977, 0.110663, 0.132396, 0.116568, 0.101262, 0.116662, 0.07861, 0.072262, 0.149915, 0.10536, 0.08755, 0.083071, 0.092142, 0.109656, 0.107946]"
COC(=O)c1c(CCO)c(=O)[nH]n1-c1ccc(C(=O)O)cc1,"[-0.126644, -0.229214, 0.566895, -0.495512, -0.037382, -0.086615, -0.162436, 0.125372, -0.558139, 0.486698, -0.551092, -0.336232, -0.005462, 0.157631, -0.172412, -0.062092, -0.08154, 0.645991, -0.566411, -0.54338, -0.061633, -0.163145, 0.111045, 0.115293, 0.111696, 0.09813, 0.105847, 0.048665, 0.04148, 0.373694, 0.325706, 0.128106, 0.118187, 0.423617, 0.119681, 0.135608]"
Cc1cc(C(F)(F)F)n(CC(C)Cn2cnnc2)n1,"[-0.383376, 0.257115, -0.286079, -0.128011, 0.761247, -0.233748, -0.255365, -0.251077, 0.179848, -0.094565, 0.036375, -0.370724, -0.069777, 0.009723, 0.051148, -0.280107, -0.275481, 0.058463, -0.357403, 0.130369, 0.132418, 0.130581, 0.159201, 0.098959, 0.099485, 0.066595, 0.112209, 0.118416, 0.114564, 0.101772, 0.093523, 0.139102, 0.1346]"
O=C(Cc1nc2ccccc2nc1Cl)NCC1CCCO1,"[-0.582271, 0.564298, -0.33498, 0.218329, -0.339465, 0.162969, -0.15323, -0.078629, -0.07899, -0.153652, 0.176731, -0.351926, 0.21839, -0.076671, -0.410588, -0.055831, 0.180213, -0.18974, -0.155079, 0.073323, -0.324603, 0.127018, 0.151717, 0.122804, 0.109979, 0.113154, 0.125646, 0.300242, 0.084505, 0.080498, 0.04516, 0.088763, 0.084798, 0.077599, 0.082348, 0.040933, 0.056238]"
CC(c1ccccc1-n1cccn1)N1Cc2ncccc2C1=O,"[-0.381824, 0.149853, -0.014946, -0.117171, -0.087665, -0.083679, -0.15199, 0.082338, 0.125656, -0.0751, -0.242507, -0.005207, -0.317336, -0.193877, -0.112086, 0.235257, -0.368021, 0.108325, -0.159456, -0.025937, -0.13336, 0.47115, -0.53215, 0.115209, 0.122551, 0.121094, 0.057943, 0.117899, 0.111029, 0.108089, 0.126591, 0.13214, 0.142201, 0.120702, 0.113396, 0.102417, 0.090079, 0.125089, 0.123306]"
O=C(N(NC(=O)c1ccccc1)C(C)(C)C)c1ccc(OC)cc1,"[-0.518216, 0.479948, -0.135059, -0.33806, 0.524814, -0.520623, -0.043323, -0.109167, -0.094116, -0.09337, -0.09082, -0.118081, 0.346214, -0.418618, -0.416135, -0.40657, -0.0668, -0.078027, -0.24113, 0.271471, -0.211843, -0.136636, -0.210972, -0.074763, 0.281151, 0.116916, 0.109554, 0.104497, 0.107475, 0.110573, 0.121404, 0.110441, 0.128832, 0.121042, 0.119839, 0.107665, 0.125322, 0.128081, 0.108349, 0.114434, 0.124972, 0.098114, 0.099622, 0.112466, 0.13368, 0.115455]"
O=C(O[C@@H]1C(/C=C/C(O)(C)C)=CC(=O)[C@@H]2O[C@H]12)C,"[-0.548144, 0.688796, -0.298848, 0.111044, 0.118481, -0.146102, -0.111953, 0.435986, -0.603911, -0.437133, -0.435718, -0.292703, 0.456325, -0.47411, -0.016397, -0.26518, 0.041804, -0.497932, 0.087022, 0.114148, 0.11894, 0.38705, 0.122212, 0.120251, 0.122673, 0.12259, 0.119597, 0.121594, 0.143296, 0.107632, 0.105515, 0.155668, 0.162625, 0.164882]"
CC1CN(C(=O)c2cc(OCC(=O)N(C)C)n(C)n2)CC(C)O1,"[-0.406932, 0.237876, -0.106985, -0.134993, 0.447922, -0.569624, 0.054814, -0.367628, 0.259216, -0.232484, -0.06295, 0.435201, -0.536969, -0.065478, -0.221028, -0.230514, 0.14532, -0.240883, -0.315043, -0.097821, 0.225165, -0.393133, -0.339757, 0.114445, 0.116139, 0.117938, 0.034629, 0.075694, 0.109142, 0.171945, 0.118384, 0.090998, 0.118332, 0.101296, 0.104965, 0.126012, 0.102664, 0.104253, 0.130874, 0.11841, 0.122804, 0.078472, 0.07233, 0.029414, 0.11857, 0.119714, 0.119283]"
COC(=O)c1cccc2c1c(Br)nn2C1CCCCO1,"[-0.129876, -0.256699, 0.580515, -0.526917, -0.052832, -0.119407, -0.078584, -0.155618, 0.128124, -0.076808, 0.129116, -0.061083, -0.309645, 0.042531, 0.2752, -0.232799, -0.111909, -0.176009, 0.067817, -0.320806, 0.110118, 0.102406, 0.113873, 0.120058, 0.115052, 0.12056, 0.05569, 0.103742, 0.098717, 0.081202, 0.072084, 0.085684, 0.082878, 0.049413, 0.074212]"
CC(C)(C)[C@@H](N)CNC(=O)C=C1N[C@@H](C(C)(C)C)CO1,"[-0.376934, 0.216346, -0.378514, -0.390821, 0.129029, -0.72072, -0.033138, -0.421165, 0.581321, -0.598768, -0.589745, 0.471159, -0.437897, 0.080361, 0.212123, -0.380483, -0.38582, -0.389652, 0.018964, -0.256778, 0.104545, 0.105394, 0.109309, 0.101057, 0.101834, 0.105249, 0.101591, 0.105943, 0.11055, 0.039624, 0.276228, 0.273637, 0.063673, 0.077686, 0.28749, 0.153325, 0.305965, 0.055376, 0.114743, 0.112525, 0.108473, 0.117206, 0.10653, 0.11133, 0.116323, 0.106827, 0.109066, 0.083359, 0.086276]"
Nc1ccc(Br)c(I)n1,"[-0.665825, 0.469203, -0.25663, -0.050127, -0.010079, -0.107411, 0.176556, -0.093113, -0.423761, 0.343675, 0.346212, 0.140641, 0.130659]"
Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O,"[-0.34629, 0.013954, -0.051617, -0.24823, 0.088122, -0.093052, -0.130644, 0.523454, -0.545849, -0.419367, 0.19062, -0.210571, -0.093699, -0.136706, -0.124842, -0.034465, -0.049018, -0.123034, -0.279638, 0.708734, -0.571695, -0.565143, 0.118056, 0.113268, 0.112874, 0.121937, 0.296341, 0.111192, 0.333141, 0.122473, 0.102813, 0.103288, 0.110322, 0.086313, 0.094568, 0.126082, 0.123146, 0.423161]"
O=C(O)C1CCCc2sc(-c3cccnc3F)nc21,"[-0.557312, 0.683851, -0.557, -0.157849, -0.137897, -0.117518, -0.142959, -0.024277, 0.014341, 0.168069, -0.115697, -0.027833, -0.168585, 0.124696, -0.41655, 0.413515, -0.157077, -0.378116, 0.140146, 0.421038, 0.108932, 0.088515, 0.086964, 0.07842, 0.085121, 0.095213, 0.096471, 0.127324, 0.128262, 0.097796]"
C=CCn1c(=O)ccc2c(C)c(C(=O)O)c(C)cc12,"[-0.334125, -0.043384, -0.024966, -0.143948, 0.502923, -0.57061, -0.253738, -0.051292, -0.073428, 0.141345, -0.379035, -0.207778, 0.681175, -0.557371, -0.551801, 0.184762, -0.376324, -0.27218, 0.183047, 0.138712, 0.135547, 0.104436, 0.112766, 0.089532, 0.145011, 0.11985, 0.128414, 0.128166, 0.123761, 0.427097, 0.12887, 0.126182, 0.126856, 0.111527]"
CN(C)Cc1nc(-n2cnc(C(=O)NCC3CC3)c2)n2ccccc12,"[-0.231003, -0.135052, -0.223664, -0.072353, 0.103568, -0.459564, 0.29298, -0.033785, 0.128297, -0.397396, 0.011072, 0.508673, -0.574147, -0.399945, 0.020385, -0.032542, -0.244575, -0.237006, -0.096928, -0.020005, 0.001245, -0.147098, -0.091044, -0.135904, 0.05943, 0.099679, 0.075308, 0.099972, 0.088637, 0.071614, 0.10183, 0.056823, 0.093393, 0.126324, 0.289912, 0.083282, 0.066758, 0.076526, 0.10748, 0.110892, 0.107649, 0.116918, 0.147181, 0.112601, 0.131744, 0.117348, 0.124492]"
Fc1c(Cn2c3c(c4c(nc3)C(=O)N(O)CC4)cc2)ncc(F)c1,"[-0.124717, 0.24424, 0.085435, -0.081395, -0.004807, 0.06254, -0.006452, 0.041079, 0.018991, -0.315555, 0.014581, 0.422076, -0.503617, -0.051997, -0.449632, -0.046029, -0.180405, -0.249889, -0.027325, -0.300172, -0.05771, 0.285188, -0.141026, -0.300472, 0.111664, 0.111743, 0.093816, 0.385298, 0.076737, 0.0925, 0.102268, 0.111213, 0.140322, 0.130145, 0.123581, 0.187782]"
COCCn1c(=C(C#N)C#N)sc(=Cc2ccc(C)s2)c1=O,"[-0.137273, -0.250547, 0.032132, -0.063584, -0.13105, 0.154648, -0.135457, 0.289129, -0.428421, 0.285098, -0.422004, 0.039342, -0.13296, -0.068403, 0.010156, -0.121692, -0.198466, 0.134162, -0.370147, 0.033059, 0.479708, -0.4708, 0.102887, 0.083532, 0.081222, 0.083529, 0.059138, 0.12475, 0.104512, 0.143289, 0.135486, 0.142236, 0.135752, 0.140605, 0.136433]"
COc1nccnc1S(=O)(=O)c1ccc(N)cc1,"[-0.123508, -0.191721, 0.375795, -0.365534, 0.082774, 0.002822, -0.247013, -0.065955, 1.040347, -0.590229, -0.591021, -0.155665, -0.048613, -0.232154, 0.336807, -0.660214, -0.229272, -0.047571, 0.116732, 0.102351, 0.102441, 0.103752, 0.106134, 0.122962, 0.130035, 0.337956, 0.338779, 0.130133, 0.118648]"
NC(c1nnc(CC2=CCCCC2)o1)C1CCCCC1,"[-0.687734, 0.092263, 0.310254, -0.321466, -0.329812, 0.385533, -0.267023, 0.087196, -0.16552, -0.114645, -0.125834, -0.115409, -0.166198, -0.23923, -0.001105, -0.172854, -0.115861, -0.12542, -0.118432, -0.149448, 0.296781, 0.291978, 0.082212, 0.129036, 0.123748, 0.095557, 0.074509, 0.077416, 0.066969, 0.069973, 0.069933, 0.066981, 0.08259, 0.081506, 0.063325, 0.071725, 0.072474, 0.065283, 0.063322, 0.065535, 0.065138, 0.062982, 0.063176, 0.07054, 0.068057]"
CC(=O)Nc1nc(COC(=O)c2cc(Cl)cc(Cl)n2)cs1,"[-0.482704, 0.656421, -0.564345, -0.420366, 0.321966, -0.465022, 0.202366, 0.027878, -0.246967, 0.551439, -0.509228, 0.144337, -0.206228, 0.218415, -0.082688, -0.244296, 0.323414, -0.109044, -0.355767, -0.289698, 0.037926, 0.164308, 0.153186, 0.158213, 0.337117, 0.098776, 0.099675, 0.152591, 0.163326, 0.164998]"
COC1(OC)c2nonc2C(OC)(OC)c2nonc21,"[-0.12669, -0.285224, 0.375619, -0.284089, -0.120707, 0.036809, -0.1615, 0.078018, -0.160719, 0.035639, 0.375947, -0.286779, -0.12182, -0.286489, -0.121767, 0.041373, -0.164943, 0.079958, -0.161156, 0.03429, 0.116377, 0.092266, 0.101416, 0.092156, 0.097537, 0.113096, 0.099965, 0.115462, 0.090585, 0.100048, 0.113906, 0.091417]"
C(#CC(c1ccc2c(c1)OCO2)N1CCOCC1)c1cccnc1,"[-0.146601, -0.096964, 0.112518, 0.050959, -0.136405, -0.195274, 0.154146, 0.159418, -0.251806, -0.257211, 0.223436, -0.258702, -0.217882, -0.077728, 0.040047, -0.299823, 0.043536, -0.076618, 0.095535, -0.0792, -0.143561, 0.084871, -0.337104, 0.054022, 0.063361, 0.107041, 0.137683, 0.139142, 0.075917, 0.075982, 0.081063, 0.057582, 0.07607, 0.051856, 0.050744, 0.076244, 0.078305, 0.056594, 0.120823, 0.122945, 0.089937, 0.095103]"
O1[C@@H](n2c3ncnc(CN=[N+]=[N-])c3nc2)[C@H](O)[C@H](O)[C@H]1CO,"[-0.338158, 0.235831, -0.153674, 0.267675, -0.404341, 0.255076, -0.40142, 0.226997, -0.056262, -0.282636, 0.388163, -0.262019, 0.016185, -0.393562, 0.169926, 0.108161, -0.543465, 0.1332, -0.548335, 0.103031, 0.044653, -0.533724, 0.0715, 0.087705, 0.107505, 0.112446, 0.129514, 0.077603, 0.381213, 0.053312, 0.385749, 0.074069, 0.082401, 0.046761, 0.358921]"
NC(CO)c1nnc(-c2c(Cl)ncnc2Cl)o1,"[-0.701522, 0.089216, 0.049933, -0.543939, 0.346978, -0.283082, -0.274598, 0.343863, -0.192212, 0.328626, -0.051671, -0.394989, 0.312273, -0.393981, 0.331406, -0.044674, -0.226448, 0.307281, 0.301132, 0.096177, 0.057368, 0.058796, 0.381401, 0.102668]"
Cn1nnc(-c2cccc(Oc3ccccc3)c2)c1C#N,"[-0.257863, 0.186234, -0.121382, -0.250781, 0.103015, 0.070585, -0.156078, -0.055932, -0.205518, 0.27057, -0.25974, 0.25938, -0.209099, -0.074239, -0.12446, -0.07226, -0.213921, -0.227805, -0.026903, 0.265248, -0.399737, 0.139713, 0.148864, 0.135664, 0.10987, 0.111863, 0.128326, 0.134392, 0.106015, 0.104795, 0.108088, 0.132472, 0.140626]"
c1ccc2c(c1)nc1n2CN(n2cnnc2)CN1n1cnnc1,"[-0.108144, -0.103965, -0.180572, 0.087659, 0.159872, -0.154717, -0.494126, 0.35273, -0.135124, 0.063758, -0.137157, 0.054941, 0.06419, -0.259896, -0.246548, 0.042459, 0.012778, -0.129097, 0.064432, 0.054017, -0.244964, -0.257732, 0.065465, 0.106162, 0.108721, 0.121191, 0.127073, 0.098999, 0.078521, 0.149535, 0.143225, 0.080919, 0.117708, 0.145696, 0.151989]"
CS(=O)(=O)N1CCC2CC(C(=O)NCc3ccccn3)OC2C1,"[-0.528677, 1.215644, -0.602481, -0.599764, -0.326315, -0.009664, -0.176241, -0.023237, -0.218095, 0.085849, 0.497451, -0.548938, -0.408407, -0.035539, 0.231752, -0.185537, -0.034465, -0.160088, 0.097195, -0.393819, -0.32849, 0.157075, -0.075845, 0.185825, 0.184739, 0.191263, 0.061642, 0.086841, 0.087854, 0.094668, 0.066943, 0.099067, 0.096015, 0.061503, 0.311039, 0.090861, 0.096217, 0.126683, 0.109553, 0.116643, 0.084689, 0.044996, 0.080683, 0.092912]"
Cc1sc2ccccc2c1S(=O)(=O)Oc1ccc(C(N)=O)cc1,"[-0.383327, 0.159967, 0.048362, 0.009702, -0.13097, -0.088464, -0.094301, -0.135518, 0.062318, -0.264953, 1.227148, -0.541888, -0.555104, -0.379013, 0.301056, -0.201211, -0.089117, -0.075991, 0.605139, -0.715968, -0.586048, -0.071041, -0.215398, 0.140808, 0.147669, 0.152987, 0.123325, 0.107956, 0.111249, 0.124047, 0.135154, 0.112256, 0.353285, 0.343226, 0.12027, 0.142388]"
CC(C)C(N)c1cc(=O)n2nc(-c3ccccn3)cc2[nH]1,"[-0.363592, 0.069592, -0.362682, 0.096281, -0.694117, 0.25355, -0.408527, 0.515262, -0.523867, 0.001715, -0.322039, 0.143515, 0.200959, -0.161865, -0.035263, -0.153835, 0.092127, -0.355335, -0.376076, 0.285659, -0.332325, 0.11179, 0.101774, 0.102858, 0.049342, 0.104158, 0.113815, 0.10163, 0.067046, 0.289393, 0.298631, 0.160302, 0.128044, 0.110942, 0.1173, 0.08277, 0.162806, 0.328259]"
O=c1c2c(oc(N3[C@H](CO)CCC3)c1)c1c(cc2)cccc1,"[-0.537419, 0.451695, -0.139354, 0.207127, -0.201988, 0.389007, -0.193944, 0.083951, 0.056123, -0.537894, -0.170922, -0.13446, -0.019431, -0.483786, -0.028112, 0.083251, -0.157661, -0.08413, -0.140831, -0.09138, -0.096599, -0.122421, 0.059037, 0.050886, 0.072827, 0.365104, 0.090791, 0.077858, 0.081998, 0.086373, 0.084668, 0.065248, 0.163269, 0.11404, 0.117053, 0.114363, 0.108821, 0.110356, 0.106488]"
Cc1ccc2[nH]c(=O)c(CNc3c(C)cc[nH]c3=O)cc2c1,"[-0.372283, 0.136702, -0.134725, -0.204169, 0.201208, -0.386276, 0.503692, -0.585545, -0.075435, -0.001083, -0.367555, -0.014423, 0.123857, -0.35382, -0.273594, 0.051189, -0.324146, 0.468187, -0.606404, -0.112306, 0.001086, -0.194632, 0.117158, 0.117662, 0.116497, 0.114862, 0.124207, 0.329298, 0.090991, 0.078499, 0.26885, 0.125888, 0.114021, 0.122516, 0.127899, 0.106636, 0.330909, 0.117464, 0.117117]"
Cc1cc(C)c2c(C3(CN)CCCC3)c(C)n(C)c2c1,"[-0.366605, 0.160518, -0.273403, 0.133666, -0.368115, -0.111595, -0.153122, 0.110551, 0.005842, -0.688849, -0.173713, -0.114424, -0.12577, -0.178954, 0.139147, -0.375408, -0.040046, -0.21436, 0.108607, -0.288131, 0.112217, 0.112673, 0.111146, 0.105143, 0.112847, 0.112056, 0.112792, 0.063185, 0.057775, 0.274821, 0.280759, 0.060945, 0.078167, 0.065321, 0.062025, 0.065362, 0.062674, 0.073108, 0.073231, 0.121271, 0.127925, 0.122554, 0.123481, 0.107148, 0.103729, 0.111811]"
CCOC(=O)C1CC(OC)(OC)CN1C(=O)OCC,"[-0.366479, 0.122498, -0.293556, 0.565782, -0.520861, 0.015115, -0.288334, 0.442069, -0.316513, -0.121875, -0.31607, -0.123276, -0.150423, -0.225967, 0.657087, -0.606268, -0.306119, 0.127643, -0.362451, 0.117611, 0.116404, 0.115174, 0.065713, 0.068166, 0.100418, 0.115083, 0.126669, 0.083916, 0.102188, 0.091282, 0.085361, 0.104625, 0.089619, 0.101485, 0.107086, 0.06682, 0.065912, 0.113332, 0.116118, 0.11502]"
O=C(NCn1ncc2ccccc2c1=O)NC1CCCCCC1,"[-0.606536, 0.680537, -0.505913, 0.113035, -0.000115, -0.224518, -0.016241, 0.059729, -0.127001, -0.067794, -0.087536, -0.087317, -0.069524, 0.433265, -0.543122, -0.506543, 0.177483, -0.175696, -0.115189, -0.125584, -0.118636, -0.113419, -0.183887, 0.298561, 0.080233, 0.10387, 0.108584, 0.116355, 0.111552, 0.114266, 0.118473, 0.297579, 0.056739, 0.073377, 0.072904, 0.065089, 0.061744, 0.064898, 0.062796, 0.06125, 0.065917, 0.062652, 0.064709, 0.077265, 0.071713]"
ClCCn1nnc2n(c1=O)cnc2S(=O)(=O)C,"[-0.162717, -0.064087, -0.05803, -0.040759, -0.009428, -0.198063, 0.204696, -0.150301, 0.568216, -0.493357, 0.172635, -0.332085, -0.06935, 1.16793, -0.587907, -0.586681, -0.520216, 0.117957, 0.115237, 0.110416, 0.112547, 0.137517, 0.182253, 0.182526, 0.201054]"
CCC(C)NC(=O)N1CCc2c(COCC#N)nn(C)c2C1,"[-0.322244, -0.137168, 0.224085, -0.388768, -0.486329, 0.619105, -0.621795, -0.244279, -0.008748, -0.153363, -0.092587, 0.091014, 0.021706, -0.263561, 0.015837, 0.306907, -0.443546, -0.391797, 0.182152, -0.244586, 0.031265, -0.050058, 0.096428, 0.100023, 0.10304, 0.06943, 0.075561, 0.058952, 0.109239, 0.113942, 0.116877, 0.283223, 0.093917, 0.063458, 0.08667, 0.097205, 0.075041, 0.069729, 0.105264, 0.106006, 0.117533, 0.115228, 0.138795, 0.075351, 0.085845]"
CN1C=Nc2c(ncn2C2CCC(CO)O2)C1O,"[-0.219364, -0.117837, 0.193614, -0.493515, 0.20771, -0.049626, -0.426671, 0.096847, -0.131492, 0.316184, -0.206599, -0.180492, 0.171861, 0.042497, -0.546332, -0.345155, 0.313936, -0.582096, 0.117767, 0.112444, 0.105462, 0.092261, 0.107244, 0.047744, 0.104958, 0.098205, 0.093217, 0.091964, 0.042215, 0.055419, 0.07213, 0.372223, 0.054067, 0.389213]"
COC(OC)c1cn(C(=O)OC(C)(C)C)c(N)n1,"[-0.124446, -0.299885, 0.308359, -0.291937, -0.131995, 0.104186, -0.165758, -0.211705, 0.705644, -0.549976, -0.33389, 0.457568, -0.424728, -0.441145, -0.441427, 0.530086, -0.678504, -0.55994, 0.079943, 0.103697, 0.083633, 0.04075, 0.087088, 0.105348, 0.076036, 0.14159, 0.12418, 0.1267, 0.126542, 0.127751, 0.130343, 0.128371, 0.13159, 0.128089, 0.127591, 0.348949, 0.3313]"
Clc1c(O)c2ncccc2c2oc(N)c(C(=O)OCC)c12,"[-0.066181, -0.004505, 0.178888, -0.467953, 0.090512, -0.360184, 0.103697, -0.151445, -0.066673, -0.037162, 0.112327, -0.215451, 0.486437, -0.642896, -0.350865, 0.596909, -0.582538, -0.273911, 0.125573, -0.364943, -0.023547, 0.392013, 0.086236, 0.122404, 0.117347, 0.363162, 0.359859, 0.063382, 0.063344, 0.115819, 0.115143, 0.115205]"
Cn1c(=O)c2c(=O)c(N)c(NCCO)[nH]c2n(C)c1=O,"[-0.199256, -0.20025, 0.523153, -0.501976, -0.371989, 0.380061, -0.502119, 0.023097, -0.6243, 0.209283, -0.451216, -0.025691, 0.096906, -0.550166, -0.359693, 0.343585, -0.161434, -0.218755, 0.576776, -0.566767, 0.121604, 0.112688, 0.118474, 0.320877, 0.317245, 0.271056, 0.052554, 0.075626, 0.06996, 0.048733, 0.37387, 0.318649, 0.144967, 0.117719, 0.116728]"
Cl[C@H]1[C@H](n2c(=O)[nH]c(=O)c(C)c2)O[C@H](CO)[C@H]1CN=[N+]=[N-],"[-0.135762, 0.008412, 0.252556, -0.210661, 0.64922, -0.583194, -0.477514, 0.544295, -0.538187, -0.075868, -0.343011, 0.025864, -0.326171, 0.144857, 0.041472, -0.529162, -0.103785, -0.022376, -0.285051, 0.385886, -0.273798, 0.102595, 0.073978, 0.347238, 0.123339, 0.122919, 0.123358, 0.100954, 0.057121, 0.07212, 0.070237, 0.377371, 0.094338, 0.088221, 0.098191]"
S(c1ccc(C)cc1)[C@@H](C(=O)ON=C(N)c1ccncc1)C,"[-0.125344, 0.048309, -0.112449, -0.156489, 0.166403, -0.378658, -0.155942, -0.126439, -0.067604, 0.543274, -0.49694, -0.178746, -0.34059, 0.386439, -0.654159, 0.039905, -0.169312, 0.097984, -0.3456, 0.092224, -0.145733, -0.340593, 0.106924, 0.113195, 0.117993, 0.120806, 0.119469, 0.1104, 0.110154, 0.115041, 0.347696, 0.34238, 0.130914, 0.086893, 0.092542, 0.135958, 0.123968, 0.124974, 0.120754]"
O=C(O)CCC(N/C=C1/N=C(c2ccccc2)OC1=O)C(=O)O,"[-0.57761, 0.712032, -0.552465, -0.280198, -0.150425, 0.01622, -0.278423, 0.11542, -0.078045, -0.457106, 0.362406, -0.006076, -0.101317, -0.100536, -0.086909, -0.098192, -0.114762, -0.3012, 0.532234, -0.528751, 0.638167, -0.545556, -0.521611, 0.423517, 0.124497, 0.128431, 0.091871, 0.108745, 0.116706, 0.299497, 0.122666, 0.109879, 0.110195, 0.105724, 0.110416, 0.11747, 0.433089]"
N=C(N)NCC/C=C1\N=C(O)N(/C=C/c2ccc(O)cc2)C1=O,"[-0.870296, 0.650789, -0.734007, -0.471224, 0.031161, -0.137421, -0.074611, 0.04747, -0.542712, 0.558429, -0.458867, -0.214738, -0.001936, -0.183325, 0.068815, -0.115177, -0.220629, 0.328227, -0.51124, -0.253699, -0.114919, 0.464351, -0.472388, 0.312748, 0.346032, 0.328668, 0.284097, 0.060094, 0.060168, 0.100261, 0.102166, 0.109496, 0.423938, 0.086365, 0.127695, 0.112112, 0.134239, 0.408489, 0.125616, 0.105765]"
CCn1cc(C(=O)Nc2ncccc2O)c(=O)c2cc(Cl)ccc12,"[-0.356713, 0.01441, -0.034998, 0.069852, -0.273173, 0.567387, -0.553712, -0.42501, 0.288752, -0.364218, 0.05304, -0.147667, -0.199964, 0.192814, -0.470025, 0.396273, -0.500311, -0.079283, -0.144869, 0.144895, -0.127127, -0.119814, -0.164535, 0.150556, 0.120966, 0.124481, 0.113021, 0.096557, 0.082375, 0.123744, 0.29574, 0.082886, 0.11736, 0.130334, 0.403121, 0.134011, 0.131526, 0.12732]"
CC(c1ccccc1F)N(C)C1COCCC1O,"[-0.39513, 0.142239, -0.07501, -0.117508, -0.124513, -0.074273, -0.229259, 0.257528, -0.162054, -0.218532, -0.226047, 0.028569, 0.022037, -0.306541, 0.076547, -0.253174, 0.221068, -0.581196, 0.118574, 0.115059, 0.119362, 0.060924, 0.109902, 0.104673, 0.106639, 0.133532, 0.075096, 0.101114, 0.095109, 0.054517, 0.062012, 0.04925, 0.042484, 0.059033, 0.097628, 0.100661, 0.032604, 0.377077]"
S=C(SC)NNC(=O)CCC1CCCCC1,"[-0.43204, 0.206868, 6.1e-05, -0.34233, -0.192738, -0.327965, 0.561859, -0.532282, -0.272249, -0.142393, 0.033827, -0.157646, -0.123141, -0.125819, -0.123877, -0.15768, 0.161857, 0.14236, 0.141347, 0.299573, 0.294755, 0.121172, 0.103753, 0.078304, 0.077319, 0.049443, 0.07098, 0.068042, 0.064496, 0.062427, 0.062843, 0.065665, 0.063169, 0.064701, 0.065232, 0.07011]"
O=Cc1cnc(N2CCN(Cc3ccccc3)CC2)s1,"[-0.498728, 0.312891, -0.168654, 0.092775, -0.446078, 0.278971, -0.083, -0.050724, -0.051257, -0.215419, -0.077197, 0.084982, -0.144091, -0.101081, -0.115173, -0.102837, -0.159835, -0.048105, -0.028286, -0.02444, 0.051933, 0.119991, 0.087875, 0.099791, 0.070431, 0.101003, 0.061233, 0.085402, 0.104288, 0.108129, 0.105162, 0.107947, 0.110404, 0.078321, 0.067068, 0.088049, 0.098258]"
CCCn1c(SC(C)C(=O)Nc2ccnn2C(C)C)n[nH]c1=O,"[-0.323566, -0.105016, 0.000123, -0.194274, 0.1785, -0.050619, -0.06619, -0.351038, 0.555918, -0.536663, -0.45071, 0.222281, -0.320615, -0.003746, -0.295637, 0.058705, 0.201614, -0.384203, -0.392136, -0.260346, -0.26707, 0.587541, -0.584499, 0.107616, 0.107333, 0.100681, 0.084261, 0.059178, 0.076578, 0.091035, 0.091266, 0.129183, 0.116603, 0.128756, 0.319878, 0.155607, 0.120045, 0.054743, 0.112197, 0.124591, 0.11019, 0.124559, 0.124112, 0.112601, 0.330634]"
COc1cc(CC(C)(C)Cl)cc(OC)c1OC,"[-0.127782, -0.191328, 0.181985, -0.326178, 0.168421, -0.245031, 0.364043, -0.408167, -0.413658, -0.280574, -0.330946, 0.181762, -0.191553, -0.128003, 0.012803, -0.219841, -0.125016, 0.10775, 0.099003, 0.097037, 0.103332, 0.104436, 0.10455, 0.120949, 0.12843, 0.129758, 0.122879, 0.130976, 0.129222, 0.123543, 0.096402, 0.108618, 0.098322, 0.086592, 0.085938, 0.101325]"
NS(=O)(=O)c1cc(I)cc(OC2CC2)c1,"[-0.814235, 1.233056, -0.58422, -0.586144, -0.068512, -0.158987, 0.100351, -0.07763, -0.248042, 0.295045, -0.240805, 0.159465, -0.269623, -0.261534, -0.199258, 0.364024, 0.35735, 0.130412, 0.134518, 0.073881, 0.125679, 0.132707, 0.121412, 0.134491, 0.146599]"
[S+](O)(CC1OC(n2c(=O)[nH]c(=O)c(C)c2)CC1O)CC,"[0.724577, -0.509977, -0.326524, 0.153534, -0.321146, 0.294852, -0.209178, 0.644766, -0.578592, -0.474991, 0.546445, -0.525041, -0.07065, -0.347845, 0.009736, -0.299115, 0.214278, -0.561795, -0.224849, -0.319812, 0.455026, 0.187734, 0.16495, 0.049038, 0.087105, 0.349302, 0.122831, 0.125459, 0.128021, 0.100019, 0.128843, 0.132776, 0.046684, 0.395759, 0.154813, 0.154363, 0.121339, 0.150548, 0.126719]"
CCc1cc(SCC(N)=O)n2c(nc3ccccc23)c1C#N,"[-0.316578, -0.128076, 0.155785, -0.255225, 0.173029, -0.037041, -0.291983, 0.648075, -0.704151, -0.591547, -0.071224, 0.296947, -0.483646, 0.171942, -0.159625, -0.091383, -0.102344, -0.169564, 0.082875, -0.110893, 0.305677, -0.434141, 0.109451, 0.112943, 0.107771, 0.095044, 0.099984, 0.143954, 0.127456, 0.158353, 0.364057, 0.350612, 0.130461, 0.106431, 0.108522, 0.09805]"
O=C(O)CC1CS(=O)(=O)c2ccccc2NC1=O,"[-0.565777, 0.709103, -0.551717, -0.299102, -0.045236, -0.33298, 1.104215, -0.58657, -0.590064, -0.206786, -0.058515, -0.106828, -0.04506, -0.185208, 0.240891, -0.43889, 0.544649, -0.530744, 0.422934, 0.138335, 0.136605, 0.093457, 0.162011, 0.154706, 0.127313, 0.119834, 0.115849, 0.135715, 0.337858]"
NCC1(C(=O)Nc2ccccc2C(F)(F)F)CC1,"[-0.700778, 0.033697, -0.019735, 0.548017, -0.555282, -0.446796, 0.234607, -0.160035, -0.058429, -0.102098, -0.070769, -0.226103, 0.778289, -0.25614, -0.25008, -0.247342, -0.246337, -0.232434, 0.290151, 0.28756, 0.081793, 0.059759, 0.313947, 0.12184, 0.114101, 0.115947, 0.11696, 0.120511, 0.110436, 0.119836, 0.124905]"
CC(CN)(c1ccccc1Cl)N1CCOCC1,"[-0.416762, 0.21089, 0.001526, -0.671631, -0.014948, -0.11225, -0.108799, -0.084018, -0.164906, 0.117981, -0.126626, -0.243414, -0.069984, 0.055085, -0.31195, 0.042947, -0.064954, 0.113402, 0.119619, 0.112259, 0.066746, 0.041075, 0.268098, 0.284797, 0.110899, 0.107456, 0.111609, 0.124195, 0.064964, 0.05885, 0.069431, 0.049772, 0.06565, 0.048217, 0.082985, 0.061787]"
CC(C)C1Oc2ccc(Br)cc2C1O,"[-0.360662, 0.065688, -0.363996, 0.087837, -0.25747, 0.228505, -0.196564, -0.118807, 0.083903, -0.157734, -0.145273, -0.060051, 0.175502, -0.556653, 0.111203, 0.105194, 0.101513, 0.053869, 0.112003, 0.110171, 0.100081, 0.064591, 0.136736, 0.124515, 0.131324, 0.050574, 0.374002]"
CC1(CNC(=O)NCC2CCCC(O)C2)Cc2ccccc2C1,"[-0.391269, 0.179981, -0.026818, -0.469021, 0.672067, -0.652068, -0.465732, 0.003351, 0.014489, -0.157194, -0.123216, -0.183316, 0.261923, -0.597363, -0.248156, -0.226464, 0.064806, -0.156924, -0.108534, -0.112356, -0.157574, 0.064754, -0.225344, 0.117493, 0.112598, 0.108383, 0.059215, 0.064793, 0.295859, 0.270459, 0.060416, 0.079152, 0.055698, 0.075803, 0.069985, 0.067277, 0.069756, 0.081436, 0.083491, 0.018006, 0.37675, 0.083371, 0.090083, 0.095558, 0.096201, 0.110129, 0.099628, 0.101885, 0.108475, 0.091656, 0.096421]"
Cc1nn(-c2ccc(F)c(F)c2F)c2oc(=O)cc(C(F)(F)F)c12,"[-0.393023, 0.25243, -0.334328, 0.059862, 0.053447, -0.132938, -0.200678, 0.202054, -0.122877, 0.068013, -0.095419, 0.140914, -0.102275, 0.310506, -0.243024, 0.613096, -0.494649, -0.293625, -0.004505, 0.761891, -0.240059, -0.234748, -0.237537, -0.212137, 0.136989, 0.136644, 0.143311, 0.137124, 0.158907, 0.166636]"
COC(=O)c1sc(Br)c(Br)c1F,"[-0.123941, -0.237979, 0.597477, -0.528448, -0.270048, 0.177636, -0.020852, 0.01076, -0.078794, -0.022203, 0.274876, -0.104843, 0.105981, 0.106554, 0.113822]"
COc1ccc(CN(Cc2nccs2)S(C)(=O)=O)cc1,"[-0.12538, -0.219056, 0.262775, -0.215637, -0.119723, 0.037523, -0.053091, -0.312269, -0.070625, 0.179578, -0.373632, 0.032225, -0.232972, 0.053294, 1.213136, -0.525977, -0.584684, -0.587307, -0.102683, -0.233409, 0.105663, 0.091729, 0.09522, 0.126205, 0.104561, 0.097075, 0.07702, 0.10528, 0.121435, 0.113952, 0.165651, 0.177311, 0.189529, 0.182856, 0.10566, 0.11877]"
Cc1cc(-n2ccnc2C)n2c(nc3ccccc23)c1C#N,"[-0.381452, 0.21156, -0.300004, 0.30518, -0.13535, -0.109342, -0.031547, -0.448141, 0.36263, -0.423916, -0.108792, 0.299657, -0.480193, 0.172562, -0.156608, -0.092017, -0.10196, -0.158789, 0.083474, -0.120166, 0.30604, -0.433553, 0.141308, 0.140739, 0.134512, 0.162842, 0.140192, 0.124569, 0.138554, 0.157773, 0.141462, 0.128432, 0.109758, 0.113563, 0.107022]"
Cc1cn2c(CC(=O)O)nc3c(C)nn(C)c3c2n1,"[-0.381887, 0.254963, -0.203955, -0.050074, 0.35336, -0.381107, 0.714161, -0.553383, -0.552, -0.401549, 0.05054, 0.179426, -0.371771, -0.372874, 0.205319, -0.244636, -0.052755, 0.255008, -0.487762, 0.130377, 0.127741, 0.129354, 0.137882, 0.168612, 0.157363, 0.425401, 0.128704, 0.126875, 0.132375, 0.120938, 0.135453, 0.1199]"
Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2)c1Cl,"[-0.253647, 0.186663, -0.274094, -0.034314, 0.767281, -0.244001, -0.244984, -0.240306, -0.218334, 0.556376, -0.500184, -0.418309, 0.228231, -0.154613, -0.216779, 0.284496, -0.169973, -0.213984, -0.16882, 0.119328, -0.024276, 0.152816, 0.128623, 0.128991, 0.283908, 0.135152, 0.143601, 0.139505, 0.121648]"
CCC(C)n1c(O)c(C#N)c(C)c(C(=O)c2ccccc2F)c1=O,"[-0.322236, -0.135976, 0.18078, -0.392742, -0.194407, 0.443325, -0.444938, -0.25507, 0.283706, -0.452021, 0.250134, -0.381567, -0.307327, 0.45736, -0.454738, -0.14369, -0.075209, -0.124915, -0.055053, -0.231554, 0.291751, -0.152991, 0.487419, -0.501184, 0.10149, 0.106163, 0.103442, 0.079682, 0.081214, 0.076073, 0.12493, 0.122262, 0.11683, 0.426824, 0.148413, 0.150142, 0.128144, 0.104864, 0.108898, 0.109553, 0.142219]"
O1c2c(cc(CCN(O)CC)cc2)C(O)c2c(cccc2)C1,"[-0.246051, 0.225216, -0.074696, -0.177669, 0.084576, -0.192251, -0.061399, -0.020971, -0.491201, -0.012524, -0.354711, -0.130026, -0.21335, 0.198317, -0.555807, -0.025355, 0.032663, -0.141883, -0.096155, -0.095906, -0.138317, 0.02235, 0.111471, 0.082587, 0.08369, 0.058782, 0.07945, 0.37124, 0.072596, 0.056562, 0.110234, 0.103923, 0.101902, 0.108844, 0.125992, 0.042044, 0.374159, 0.109392, 0.105068, 0.106205, 0.107645, 0.073653, 0.07971]"
NC1CCN(c2nc3c(Cl)ccc(Cl)c3s2)C1,"[-0.725626, 0.208496, -0.216733, -0.004976, -0.140004, 0.283554, -0.441278, 0.147923, 0.079314, -0.110955, -0.141715, -0.157891, 0.112214, -0.109683, -0.081179, -0.019966, -0.082119, 0.293424, 0.284398, 0.048523, 0.092293, 0.086111, 0.088269, 0.070002, 0.130434, 0.13392, 0.080187, 0.093063]"
CN(C)C1(CN)CCC(c2ccccc2Cl)C1,"[-0.228511, -0.177211, -0.227395, 0.183575, -0.011291, -0.681222, -0.205274, -0.143785, 0.007943, 0.02301, -0.12641, -0.106224, -0.090914, -0.16465, 0.102164, -0.137195, -0.22537, 0.074392, 0.095736, 0.104115, 0.078591, 0.10131, 0.096737, 0.058796, 0.077759, 0.272701, 0.273462, 0.080283, 0.074714, 0.075443, 0.07336, 0.049946, 0.108154, 0.106397, 0.110439, 0.124024, 0.085655, 0.086746]"
Cc1c(C2CCN(C(=O)NCC3CCCO3)CC2)noc1N,"[-0.308685, -0.176394, 0.139942, 0.007608, -0.168825, -0.014762, -0.251499, 0.61191, -0.623488, -0.470162, -0.038133, 0.179213, -0.184954, -0.153802, 0.071526, -0.329112, -0.00283, -0.170493, -0.318001, -0.135414, 0.365384, -0.667806, 0.114415, 0.109821, 0.110757, 0.069314, 0.083077, 0.089329, 0.081387, 0.061765, 0.290133, 0.071249, 0.087495, 0.044413, 0.084214, 0.087128, 0.079101, 0.077713, 0.038904, 0.059723, 0.061996, 0.070317, 0.085409, 0.091168, 0.34452, 0.345429]"
Cc1ccc(S(=O)(=O)NCC(=O)C(C)(C)C)c(C)c1,"[-0.381322, 0.191657, -0.166799, -0.072903, -0.189894, 1.164342, -0.578578, -0.56468, -0.534146, -0.09885, 0.418511, -0.446704, 0.161087, -0.380231, -0.376642, -0.383022, 0.185737, -0.389716, -0.223479, 0.126639, 0.121214, 0.124622, 0.117795, 0.12195, 0.312711, 0.09183, 0.111477, 0.111244, 0.109275, 0.111569, 0.120607, 0.113962, 0.119103, 0.122822, 0.113872, 0.110997, 0.134221, 0.12703, 0.123649, 0.119043]"
CN1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1cccs1,"[-0.222529, -0.193215, -0.015632, -0.279593, 0.398372, -0.272782, -0.015511, -0.313291, 0.035353, -0.036847, 0.648322, -0.531393, -0.550757, -0.262088, 0.520496, -0.549354, -0.10865, -0.124466, -0.107952, -0.186943, 0.11194, 0.097242, 0.070959, 0.09846, 0.072596, 0.064988, 0.07892, 0.109874, 0.108807, 0.085623, 0.073304, 0.063455, 0.0749, 0.092985, 0.117991, 0.425845, 0.137913, 0.126212, 0.156446]"
COc1ccc(C)cc1-c1cnnn1C(C)(C)C(=O)O,"[-0.133301, -0.203437, 0.216611, -0.232005, -0.129828, 0.132994, -0.369031, -0.17706, -0.06528, 0.101038, -0.125565, -0.231144, -0.148369, 0.054189, 0.178026, -0.400535, -0.402462, 0.612262, -0.526995, -0.525264, 0.097246, 0.099935, 0.11366, 0.121792, 0.112249, 0.11589, 0.115696, 0.115625, 0.11672, 0.14663, 0.133448, 0.124151, 0.136199, 0.139143, 0.133017, 0.124526, 0.42923]"
C[C@@H](NC(=O)c1ccc(OC/C(F)=C\CN)cc1)c1ccccc1,"[-0.387542, 0.180515, -0.441234, 0.538622, -0.577363, -0.07676, -0.096555, -0.20934, 0.265103, -0.232691, -0.019437, 0.218321, -0.172977, -0.27827, 0.108808, -0.688938, -0.233467, -0.073032, 0.048552, -0.148779, -0.092087, -0.113949, -0.087291, -0.148787, 0.112715, 0.118144, 0.121104, 0.070929, 0.284259, 0.111819, 0.131999, 0.095054, 0.104263, 0.140153, 0.031934, 0.065575, 0.282698, 0.280244, 0.124361, 0.119881, 0.104528, 0.102636, 0.104513, 0.101577, 0.110188]"
Cc1cccc(-n2nc3c(C)n[nH]c(=O)c3c2-n2cccc2)c1C,"[-0.367862, 0.114101, -0.15112, -0.084469, -0.158918, 0.072476, 0.082294, -0.315114, 0.101565, 0.212938, -0.390869, -0.244287, -0.228776, 0.52752, -0.570295, -0.256857, 0.205558, 0.012478, -0.069898, -0.190828, -0.185493, -0.093755, 0.041843, -0.362889, 0.121178, 0.12244, 0.119044, 0.111736, 0.112335, 0.128026, 0.131503, 0.131726, 0.13104, 0.308662, 0.128849, 0.135012, 0.133749, 0.110123, 0.12457, 0.130607, 0.120061]"
COc1ccccc1CN[C@@H]1[C@H](c2ccccc2)N[C@H]2CCC[C@@H]12,"[-0.129931, -0.211469, 0.205826, -0.238801, -0.088709, -0.139546, -0.115758, -0.020106, -0.009907, -0.41327, 0.101557, 0.080246, 0.058054, -0.15528, -0.103442, -0.107381, -0.102751, -0.126273, -0.494573, 0.155362, -0.177599, -0.116654, -0.154274, -0.075504, 0.095271, 0.106633, 0.095128, 0.114836, 0.103122, 0.099719, 0.097603, 0.079713, 0.051735, 0.232195, 0.02923, 0.036885, 0.104088, 0.101389, 0.098819, 0.102117, 0.101019, 0.235825, 0.041536, 0.075076, 0.065299, 0.058317, 0.061251, 0.067343, 0.064767, 0.061266]"
N#CC1CC(C#N)(C(=O)c2ccccc2)C2C=Cc3ccccc3N12,"[-0.435622, 0.27293, 0.101596, -0.211977, -0.03056, 0.274606, -0.421526, 0.409894, -0.410578, -0.04009, -0.098586, -0.089668, -0.069866, -0.08975, -0.093966, 0.113003, -0.161756, -0.118756, 0.009057, -0.122246, -0.136609, -0.069907, -0.212312, 0.154134, -0.196397, 0.108475, 0.12596, 0.118006, 0.103516, 0.114899, 0.110923, 0.114122, 0.119358, 0.077536, 0.122873, 0.122876, 0.111742, 0.106165, 0.106413, 0.112088]"
CC(=O)C1CC(=O)c2c(O)ccc(Br)c2C1,"[-0.477862, 0.537422, -0.479124, -0.076727, -0.27944, 0.479942, -0.470506, -0.202955, 0.33671, -0.462752, -0.248104, -0.079203, 0.01861, -0.127047, 0.087742, -0.190205, 0.156148, 0.149462, 0.141065, 0.085336, 0.12017, 0.115381, 0.4015, 0.138241, 0.125496, 0.092658, 0.108044]"
Cc1c(Cl)cnn1C(C)C(=O)N1C(C)CCCC1C,"[-0.386096, 0.139964, -0.042049, -0.098742, -0.072647, -0.332596, 0.095314, 0.036512, -0.373717, 0.446604, -0.54083, -0.225954, 0.175741, -0.394999, -0.177835, -0.116941, -0.185394, 0.181938, -0.389056, 0.123574, 0.138548, 0.131359, 0.135287, 0.085765, 0.124447, 0.131627, 0.125946, 0.046755, 0.11186, 0.11493, 0.117297, 0.079304, 0.086189, 0.077598, 0.066233, 0.079259, 0.087227, 0.058836, 0.117005, 0.116462, 0.105276]"
COc1ccc(N(CC(O)O)C(C)=O)cc1NCC(O)O,"[-0.128672, -0.205711, 0.144256, -0.218686, -0.209047, 0.179329, -0.206687, -0.126931, 0.459223, -0.614946, -0.612253, 0.580962, -0.478155, -0.569492, -0.277129, 0.145018, -0.371372, -0.087052, 0.453655, -0.602633, -0.619241, 0.093419, 0.106544, 0.094234, 0.120274, 0.108917, 0.104277, 0.100982, 0.031715, 0.40022, 0.399073, 0.14207, 0.147871, 0.14835, 0.125752, 0.255824, 0.073655, 0.093554, 0.030121, 0.39185, 0.396861]"
O=C(O)C1=CCS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12,"[-0.553715, 0.628626, -0.526261, 0.012488, -0.097055, -0.283951, 1.090614, -0.572175, -0.592779, -0.086483, -0.079256, -0.092071, 0.238575, -0.164889, -0.031486, -0.135097, 0.1035, -0.364961, 0.479213, -0.452126, -0.168768, 0.441553, 0.144249, 0.163131, 0.177082, 0.128479, 0.143089, 0.120722, 0.118562, 0.121938, 0.089252]"
COc1cccc(-n2ncc(C(=O)O)c2C(C)(C)C)c1,"[-0.135443, -0.210777, 0.282515, -0.214753, -0.054027, -0.194871, 0.177835, 0.089848, -0.321297, 0.013525, -0.251415, 0.668073, -0.562085, -0.55477, 0.119297, 0.228602, -0.384861, -0.386886, -0.385163, -0.304532, 0.112927, 0.10153, 0.099745, 0.134802, 0.112418, 0.127225, 0.129613, 0.417618, 0.117785, 0.1138, 0.107449, 0.103712, 0.116384, 0.106063, 0.107801, 0.118707, 0.114691, 0.138915]"
CCOC(=O)C(C#N)(COC)C(C)(C#N)c1ccccc1,"[-0.36387, 0.121681, -0.264915, 0.558523, -0.49511, -0.079679, 0.279001, -0.40272, 0.008676, -0.227815, -0.126449, 0.110893, -0.390726, 0.261728, -0.408263, 0.033254, -0.134614, -0.090761, -0.091857, -0.077736, -0.129535, 0.117696, 0.117943, 0.121296, 0.07511, 0.07953, 0.073776, 0.074525, 0.107173, 0.085367, 0.089794, 0.13108, 0.1438, 0.136257, 0.112128, 0.109765, 0.108302, 0.113693, 0.11306]"
O=C1N(C)[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)[C@@H]([C@@H](O)CC4)CC3)CC2)CC1,"[-0.594526, 0.516947, -0.18662, -0.215726, 0.23649, -0.416873, -0.076739, -0.01785, -0.051798, 0.135684, -0.386521, -0.077352, 0.254606, -0.593243, -0.206341, -0.175144, -0.155783, -0.151203, -0.143091, -0.202504, -0.141126, -0.255306, 0.099606, 0.097753, 0.118268, 0.122317, 0.120184, 0.118614, 0.062858, 0.049952, 0.051312, 0.103436, 0.11311, 0.103769, 0.075625, 0.0146, 0.369398, 0.074273, 0.081913, 0.071309, 0.076389, 0.068647, 0.073803, 0.069247, 0.069926, 0.077633, 0.074464, 0.079933, 0.083218, 0.079263, 0.079621, 0.113852, 0.109724]"
CCO[P@@](C)(=O)C(Cc1ccc(OC)c(OC)c1)=N[O-],"[-0.368718, 0.158966, -0.430803, 1.131079, -0.603059, -0.83652, -0.231445, -0.171509, 0.125528, -0.135245, -0.193569, 0.129007, -0.25145, -0.125819, 0.146606, -0.242284, -0.136012, -0.258677, -0.145692, -0.549232, 0.110756, 0.110954, 0.103657, 0.044806, 0.053496, 0.164556, 0.166245, 0.153546, 0.075784, 0.081284, 0.100423, 0.125453, 0.103324, 0.090095, 0.091033, 0.09161, 0.105576, 0.089689, 0.12656]"
[S@](=O)(=N)(c1c([N+]([O-])=O)cccc1)c1ccccc1,"[0.989763, -0.572695, -0.86375, -0.109712, 0.057603, 0.578479, -0.365762, -0.37006, -0.115928, -0.068419, -0.058773, -0.090248, -0.073579, -0.075956, -0.091311, -0.060939, -0.090335, -0.078217, 0.369431, 0.140516, 0.122239, 0.121121, 0.112216, 0.123721, 0.118053, 0.109969, 0.11946, 0.123111]"
CC(C(=O)O)C(O)(Cn1cncn1)c1ccc(F)cc1F,"[-0.344445, -0.171197, 0.684544, -0.559375, -0.530331, 0.316215, -0.587397, -0.155407, 0.143629, 0.08804, -0.429373, 0.140522, -0.316788, -0.133983, -0.060633, -0.25226, 0.336993, -0.159251, -0.36468, 0.307284, -0.141814, 0.114629, 0.12189, 0.117381, 0.112648, 0.424164, 0.381108, 0.118922, 0.110449, 0.130377, 0.120934, 0.114338, 0.14515, 0.177719]"
Cc1cc2c3c(c1)c(=O)cc(O)n3C(C)(C)CC2C,"[-0.368162, 0.145671, -0.18921, -0.008959, 0.118158, -0.109764, -0.165466, 0.443701, -0.573252, -0.509545, 0.456984, -0.462016, -0.192301, 0.333316, -0.417073, -0.417262, -0.240662, 0.055832, -0.357706, 0.119601, 0.115164, 0.114376, 0.10867, 0.114257, 0.161033, 0.415017, 0.122701, 0.124385, 0.117469, 0.123017, 0.118301, 0.120458, 0.099428, 0.09566, 0.061977, 0.109698, 0.110017, 0.106491]"
Brc1nnn(C23CCCN(CC2)C3)n1,"[-0.014921, 0.254423, -0.284287, -0.094866, 0.211292, 0.17989, -0.191795, -0.138551, -0.02801, -0.219427, -0.023581, -0.229181, -0.116195, -0.320663, 0.098546, 0.089323, 0.086588, 0.072595, 0.057178, 0.067276, 0.06958, 0.076737, 0.101478, 0.09835, 0.096478, 0.101741]"
O=C1CN(c2nc(C3CC3)nc(N3CCCCCC3)c2C)C1,"[-0.446212, 0.494843, -0.180239, -0.174902, 0.313961, -0.510134, 0.412542, -0.098879, -0.213553, -0.213508, -0.471812, 0.308774, -0.213621, -0.017493, -0.145927, -0.121418, -0.124072, -0.144094, -0.020978, -0.118648, -0.341371, -0.173359, 0.125855, 0.117174, 0.100219, 0.113903, 0.111556, 0.111363, 0.115646, 0.067055, 0.073061, 0.072166, 0.074977, 0.06059, 0.06392, 0.065136, 0.056589, 0.072107, 0.076749, 0.071656, 0.05957, 0.117562, 0.109313, 0.117517, 0.124327, 0.122088]"
NC1(CC(O)c2ccccc2Br)CC1,"[-0.738953, 0.33146, -0.267641, 0.230662, -0.568481, 0.00814, -0.101866, -0.099772, -0.080976, -0.141411, 0.067317, -0.120622, -0.306707, -0.281527, 0.296368, 0.289959, 0.092229, 0.090188, 0.031125, 0.375545, 0.110548, 0.108907, 0.112619, 0.120037, 0.116228, 0.101503, 0.121084, 0.104038]"
S=C1Nc2c(cc(F)cc2)N(C(=O)OC)[C@H]1CC,"[-0.509554, 0.282455, -0.275785, 0.108925, 0.159893, -0.308293, 0.310539, -0.159692, -0.238473, -0.142272, -0.244977, 0.665628, -0.559526, -0.256017, -0.123612, 0.057416, -0.119156, -0.321139, 0.31845, 0.166699, 0.146526, 0.130651, 0.11459, 0.106771, 0.108082, 0.093256, 0.090128, 0.083978, 0.10728, 0.101782, 0.105445]"
CC(N)c1nnc(-c2c(F)cccc2Br)o1,"[-0.37929, 0.185142, -0.693465, 0.315766, -0.304575, -0.285589, 0.342119, -0.169114, 0.308104, -0.13923, -0.227151, -0.023363, -0.16413, 0.116072, -0.085668, -0.232957, 0.124099, 0.123235, 0.119867, 0.077947, 0.29253, 0.294088, 0.150796, 0.123122, 0.131645]"
CC(=O)N1c2ccsc2NCC2CCCCC12,"[-0.471008, 0.573417, -0.578847, -0.217821, 0.046667, -0.163319, -0.220379, -0.001009, 0.082834, -0.372205, -0.004132, -0.048582, -0.155087, -0.126427, -0.116359, -0.188759, 0.095463, 0.144513, 0.149658, 0.140663, 0.135519, 0.150154, 0.27933, 0.083817, 0.069707, 0.066863, 0.076265, 0.075937, 0.068978, 0.071579, 0.070453, 0.068272, 0.086728, 0.077947, 0.049167]"
O=C(O)c1cncc(OC2CC2)c1I,"[-0.5337, 0.665227, -0.543, -0.099914, 0.050862, -0.290814, -0.025898, 0.201683, -0.233127, 0.160143, -0.252388, -0.272972, -0.041854, -0.013365, 0.428867, 0.103977, 0.105922, 0.076443, 0.120364, 0.131915, 0.133179, 0.128449]"
COc1c(N)c(C)c(Cl)c(C)c1C(=O)C1CCCN1,"[-0.137711, -0.220712, 0.100612, 0.143364, -0.644249, 0.001424, -0.351581, 0.025605, -0.110203, 0.061876, -0.369674, -0.154604, 0.445112, -0.464636, 0.054263, -0.178414, -0.143622, 0.014167, -0.419975, 0.104467, 0.09876, 0.08833, 0.312883, 0.314181, 0.120628, 0.117948, 0.121515, 0.113987, 0.117797, 0.112773, 0.067311, 0.080389, 0.077545, 0.071963, 0.071102, 0.045347, 0.064544, 0.247488]"
NCCC1COc2cc3oc(=O)sc3cc2C1,"[-0.696301, 0.074758, -0.183091, -0.006609, 0.034673, -0.239293, 0.228104, -0.306371, 0.226565, -0.222486, 0.517551, -0.460771, -0.027184, -0.076059, -0.146898, -0.019947, -0.183945, 0.283832, 0.27552, 0.054477, 0.026325, 0.081719, 0.080174, 0.066876, 0.067258, 0.075794, 0.164534, 0.129709, 0.086582, 0.094502]"
O=C1Nc2c(Br)cccc2C2(CCCC2)N1,"[-0.646686, 0.691067, -0.440887, 0.16907, 0.007706, -0.100048, -0.134298, -0.109643, -0.116357, -0.052986, 0.271553, -0.205093, -0.11728, -0.116775, -0.202412, -0.510554, 0.308838, 0.124744, 0.111909, 0.109625, 0.090224, 0.089696, 0.062873, 0.07366, 0.070325, 0.066764, 0.08557, 0.091532, 0.327863]"
S(N=O)C1(CC(=O)N(C)C)C2CC3CC1CC(C2)C3,"[-0.027035, 0.062393, -0.18616, 0.1178, -0.328027, 0.501156, -0.564767, -0.089733, -0.214332, -0.216802, -0.019988, -0.182389, 0.038075, -0.184067, -0.014127, -0.190818, 0.044614, -0.189886, -0.193762, 0.10756, 0.11404, 0.10101, 0.097164, 0.121756, 0.102044, 0.100434, 0.115574, 0.077098, 0.074495, 0.083025, 0.048068, 0.074061, 0.081929, 0.052886, 0.079617, 0.066503, 0.050007, 0.079844, 0.069641, 0.070892, 0.070207]"
O=C1/C(=C/c2cccc(F)c2)CNC/C1=C\c1cccc(F)c1,"[-0.490091, 0.40116, -0.05056, -0.105829, 0.136399, -0.172351, -0.054849, -0.244081, 0.310305, -0.167292, -0.281277, -0.006021, -0.425559, -0.011185, -0.044869, -0.106026, 0.138992, -0.173621, -0.051687, -0.24427, 0.312032, -0.167802, -0.279646, 0.121707, 0.116366, 0.111923, 0.142361, 0.146276, 0.049114, 0.075608, 0.257799, 0.077205, 0.050446, 0.119511, 0.114149, 0.111061, 0.141821, 0.142782]"
S=c1[nH]cnc2n(CC[C@@]3(CC)OC(=O)C(=C)C3)cnc12,"[-0.498327, 0.256769, -0.275125, 0.26098, -0.424228, 0.245662, -0.059995, -0.011925, -0.253343, 0.307307, -0.1624, -0.324315, -0.326851, 0.564073, -0.523912, 0.013175, -0.280294, -0.259167, 0.129255, -0.38138, 0.01575, 0.319919, 0.103547, 0.095178, 0.087481, 0.112267, 0.102458, 0.09716, 0.087854, 0.105146, 0.099641, 0.113433, 0.148715, 0.153643, 0.115077, 0.120055, 0.126716]"
Nc1c(NCCCN2CCOCC2)c2ccccc2oc1=O,"[-0.614655, 0.020109, 0.114537, -0.413454, 0.023707, -0.186653, -0.032734, -0.222869, -0.067031, 0.047798, -0.307034, 0.045194, -0.068846, -0.085224, -0.101149, -0.114586, -0.073691, -0.201666, 0.232513, -0.241814, 0.526507, -0.524499, 0.321731, 0.31576, 0.261741, 0.074768, 0.044064, 0.078933, 0.069137, 0.062899, 0.068055, 0.066581, 0.05914, 0.070892, 0.049259, 0.060755, 0.039017, 0.059533, 0.089093, 0.103008, 0.10964, 0.106787, 0.134749]"
O(c1c(OC)ccc(C2N=C(CC)C(C)(C)N2O)c1)C,"[-0.198146, 0.156025, 0.13238, -0.192955, -0.130291, -0.222303, -0.145468, 0.03897, 0.170163, -0.433887, 0.236659, -0.135717, -0.314588, 0.203718, -0.393502, -0.40101, -0.079472, -0.45639, -0.25, -0.12774, 0.094358, 0.107022, 0.094479, 0.118568, 0.102909, 0.071453, 0.085249, 0.09328, 0.107404, 0.106203, 0.103817, 0.11899, 0.121031, 0.117392, 0.114966, 0.12006, 0.119467, 0.361225, 0.111801, 0.092057, 0.088699, 0.093123]"
S=C(N([C@H]([C@H](O)c1ccccc1)C)C)Nc1ccccc1,"[-0.584963, 0.367474, -0.086523, 0.078632, 0.170428, -0.541542, 0.027067, -0.152603, -0.091217, -0.112797, -0.086783, -0.131979, -0.381815, -0.231564, -0.396616, 0.230345, -0.192464, -0.084162, -0.112621, -0.087004, -0.16529, 0.063332, 0.072241, 0.365547, 0.097685, 0.10351, 0.103822, 0.105626, 0.097882, 0.109163, 0.121231, 0.129882, 0.128417, 0.102424, 0.112673, 0.293814, 0.122847, 0.103788, 0.104229, 0.107028, 0.120855]"
[O-][N+](=O)OCc1cc(OC(=O)c2c(OC(=O)C)cccc2)ccc1,"[-0.369804, 0.715265, -0.374382, -0.207758, 0.006408, 0.093771, -0.246286, 0.276558, -0.280897, 0.593849, -0.491114, -0.177868, 0.280965, -0.321456, 0.712763, -0.532815, -0.50256, -0.202213, -0.043017, -0.116062, -0.067162, -0.201498, -0.067227, -0.157596, 0.095003, 0.098436, 0.139601, 0.161257, 0.157655, 0.173996, 0.141102, 0.113482, 0.11409, 0.120085, 0.137701, 0.111993, 0.115737]"
CC(C)C1C2OC(=O)C1C1CCC3CN(C)C2C13C,"[-0.367153, 0.094473, -0.362069, -0.088891, 0.130442, -0.309498, 0.590065, -0.524062, -0.183806, -0.015619, -0.150885, -0.158427, -0.028706, -0.064528, -0.189807, -0.232414, 0.012613, 0.09437, -0.396422, 0.110717, 0.110648, 0.10145, 0.044385, 0.109654, 0.109135, 0.104039, 0.07984, 0.074325, 0.111029, 0.066138, 0.072224, 0.075665, 0.065205, 0.077499, 0.066375, 0.064449, 0.063126, 0.105264, 0.07218, 0.098232, 0.034962, 0.112038, 0.11128, 0.110463]"
NCC(c1cc2cccc(Br)c2o1)C1CC1,"[-0.687999, 0.050661, -0.080401, 0.234938, -0.313357, 0.03718, -0.138771, -0.104394, -0.150287, 0.017399, -0.100033, 0.142598, -0.190241, -0.020064, -0.239673, -0.238254, 0.284908, 0.277989, 0.043972, 0.06603, 0.084066, 0.161396, 0.117566, 0.11199, 0.123206, 0.081004, 0.108413, 0.103377, 0.108312, 0.10847]"
Cc1cc2nc(C(C)C)c(CO)n2cc1Br,"[-0.370464, 0.141999, -0.250591, 0.2857, -0.501116, 0.124489, 0.089085, -0.350563, -0.355708, -0.066179, 0.085225, -0.534245, 0.01913, -0.044533, -0.013167, -0.103502, 0.123349, 0.122905, 0.129389, 0.14788, 0.049139, 0.101715, 0.107816, 0.103734, 0.105601, 0.102194, 0.112355, 0.075986, 0.065841, 0.370691, 0.125843]"
Cc1cc2c(o1)c1cnn(CC(=O)NCC3CC3)c(=O)c1n2C(C)C,"[-0.414885, 0.30441, -0.357815, 0.065283, 0.08293, -0.181954, -0.098877, 0.028298, -0.270182, 0.04575, -0.191572, 0.549196, -0.555228, -0.422481, 0.018275, -0.027739, -0.250504, -0.238796, 0.397059, -0.551366, -0.041018, -0.019981, 0.216897, -0.391946, -0.389755, 0.144546, 0.139895, 0.138625, 0.163312, 0.109724, 0.130652, 0.115122, 0.296162, 0.085643, 0.067521, 0.081548, 0.111408, 0.110557, 0.111297, 0.111218, 0.071338, 0.113236, 0.117129, 0.123357, 0.123158, 0.111161, 0.119393]"
Cc1c(C#N)c(=O)oc2c(Br)cc(Cl)cc12,"[-0.390416, 0.223258, -0.18472, 0.306194, -0.418583, 0.583441, -0.492589, -0.233282, 0.211853, 0.025762, -0.054259, -0.152658, 0.156451, -0.108186, -0.165293, -0.049903, 0.15501, 0.154932, 0.145939, 0.151452, 0.135595]"
COc1ccc(Br)c2c1CN(C(C)C(=O)O)CC2,"[-0.133792, -0.199436, 0.209296, -0.232255, -0.123046, 0.030768, -0.142534, 0.045953, -0.063943, -0.041094, -0.21711, 0.024759, -0.366006, 0.64205, -0.560123, -0.528943, -0.032749, -0.181239, 0.098511, 0.098454, 0.110853, 0.125599, 0.121942, 0.081598, 0.062304, 0.063609, 0.124084, 0.116886, 0.120749, 0.417048, 0.083262, 0.056035, 0.097671, 0.09084]"
Cc1nc(-c2c(C(F)(F)F)n[nH]c2-c2ccc(O)cc2O)cs1,"[-0.392807, 0.269323, -0.40377, 0.196325, -0.104899, -0.089614, 0.773174, -0.257491, -0.249453, -0.246391, -0.255306, -0.114626, 0.139469, -0.12476, -0.05772, -0.261233, 0.368803, -0.496895, -0.417404, 0.326899, -0.481356, -0.268127, 0.025883, 0.14663, 0.140018, 0.138792, 0.306519, 0.108187, 0.137356, 0.411678, 0.151118, 0.410799, 0.170878]"
O=c1nc(N)c(N)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"[-0.576265, 0.630094, -0.608957, 0.440178, -0.622536, 0.038272, -0.669441, -0.01558, -0.197731, 0.229153, -0.344263, 0.103292, 0.068273, -0.56243, 0.131206, -0.572088, 0.144494, -0.556071, 0.35075, 0.330266, 0.306754, 0.299878, 0.127647, 0.067819, 0.05511, 0.071994, 0.059217, 0.37087, 0.060797, 0.395081, 0.067683, 0.376533]"
N=C1CCCCN1c1ccc2c(c1)OC(F)(F)O2,"[-0.742511, 0.439149, -0.229422, -0.109783, -0.150506, -0.019176, -0.213337, 0.187539, -0.167742, -0.17025, 0.157142, 0.176378, -0.261503, -0.338536, 0.887668, -0.242866, -0.245602, -0.340377, 0.297183, 0.103896, 0.100259, 0.073146, 0.075173, 0.084162, 0.08032, 0.076555, 0.060721, 0.12816, 0.146806, 0.157358]"
CC1(c2ccc(N)cc2C(F)(F)F)COCCN1,"[-0.405476, 0.231425, 0.011546, -0.107536, -0.209186, 0.304274, -0.666224, -0.228672, -0.156396, 0.750047, -0.226703, -0.256469, -0.257588, -0.030139, -0.287507, 0.03823, -0.027439, -0.447743, 0.120157, 0.119669, 0.109794, 0.103696, 0.123242, 0.32583, 0.318709, 0.125036, 0.073984, 0.056201, 0.04222, 0.065363, 0.068715, 0.075508, 0.243432]"
Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)o1,"[-0.398857, 0.242581, -0.138792, -0.490528, 0.538477, -0.604491, 1.18428, -0.561954, -0.585339, -0.189489, -0.04363, -0.236579, 0.348184, -0.637028, -0.229982, -0.042297, -0.237346, 0.130726, 0.13853, 0.137507, 0.139453, 0.345466, 0.124574, 0.13296, 0.339103, 0.337792, 0.132184, 0.124496]"
IC/C=C/C(=O)OCCC,"[-0.146614, -0.137797, 0.030387, -0.281424, 0.620005, -0.578537, -0.29771, 0.071603, -0.108358, -0.327526, 0.139385, 0.143882, 0.112405, 0.149995, 0.070514, 0.073469, 0.078548, 0.078316, 0.10469, 0.102535, 0.102231]"
CCn1ccnc1C1CC2CN(C)C(=O)C23CCCN13,"[-0.354311, 0.026146, -0.035871, -0.145, -0.05444, -0.43986, 0.222936, 0.059335, -0.180727, -0.027894, -0.054793, -0.117817, -0.214184, 0.43178, -0.551668, 0.087819, -0.1786, -0.141199, -0.026528, -0.243005, 0.116098, 0.116426, 0.110102, 0.088507, 0.068114, 0.125488, 0.115218, 0.043181, 0.086886, 0.088427, 0.069643, 0.072454, 0.067743, 0.103216, 0.115169, 0.101077, 0.086365, 0.081672, 0.068202, 0.082145, 0.068444, 0.063306]"
Nc1nc(C(F)(F)F)c(Br)c(=O)n1N,"[-0.635972, 0.547419, -0.491349, 0.070327, 0.753691, -0.247232, -0.232851, -0.247645, -0.154436, -0.055195, 0.457782, -0.533451, -0.037532, -0.52037, 0.342499, 0.370477, 0.307342, 0.306496]"
Cc1nc(C(=O)NCc2nnc(C(C)C)s2)c2ccccn12,"[-0.418267, 0.308724, -0.412188, -0.059367, 0.516296, -0.593033, -0.386502, -0.020767, 0.157183, -0.232936, -0.254164, 0.153805, 0.080828, -0.360255, -0.363914, -0.005137, 0.112695, -0.143339, -0.079177, -0.154224, 0.001968, -0.017761, 0.152593, 0.136229, 0.135412, 0.289455, 0.094732, 0.096627, 0.083478, 0.113599, 0.116927, 0.108278, 0.118369, 0.108934, 0.114321, 0.140125, 0.118629, 0.128867, 0.112961]"
Nc1ccc(S(=O)N2CCc3ccccc3C2)cc1,"[-0.653502, 0.328586, -0.219685, -0.050548, -0.110041, 0.558707, -0.577213, -0.306743, -0.005371, -0.19676, 0.071269, -0.15632, -0.105687, -0.105304, -0.141695, 0.028133, -0.059772, -0.083993, -0.228135, 0.326345, 0.32599, 0.12163, 0.109436, 0.077093, 0.082175, 0.089996, 0.090414, 0.104831, 0.096743, 0.097153, 0.102752, 0.083279, 0.080521, 0.104115, 0.121601]"
CC(=O)CC1c2ccccc2N=C(n2ccnc2)N1c1ccc(F)cc1,"[-0.474459, 0.563825, -0.492275, -0.332884, 0.138995, -0.041393, -0.130259, -0.114291, -0.096085, -0.165456, 0.204839, -0.518542, 0.431067, -0.081805, -0.097728, -0.035676, -0.395462, 0.126321, -0.232956, 0.142644, -0.115949, -0.206369, 0.302219, -0.162132, -0.205136, -0.130681, 0.140973, 0.151359, 0.141898, 0.121015, 0.139634, 0.066755, 0.109637, 0.105208, 0.10601, 0.119788, 0.129257, 0.123534, 0.119714, 0.132213, 0.144147, 0.144551, 0.123934]"
COc1c(Cl)nc(N2CCN(C)CC2)nc1NC1CCCC1,"[-0.137069, -0.213882, -0.051378, 0.242219, -0.109248, -0.528404, 0.486372, -0.165249, -0.038541, -0.059726, -0.183205, -0.234512, -0.0421, -0.039604, -0.533867, 0.34706, -0.400118, 0.181232, -0.184927, -0.109988, -0.115417, -0.179113, 0.090424, 0.108972, 0.089531, 0.077238, 0.065042, 0.06317, 0.090392, 0.096584, 0.101971, 0.073394, 0.059218, 0.065976, 0.072216, 0.097375, 0.290232, 0.060409, 0.079069, 0.079008, 0.064795, 0.062307, 0.063852, 0.062608, 0.077091, 0.078591]"
N=C(N)c1cc(C(F)(F)F)ccc1-n1cc(Cl)cn1,"[-0.741132, 0.510764, -0.685749, -0.063876, -0.0997, -0.134845, 0.762247, -0.253498, -0.245374, -0.256148, -0.066268, -0.141527, 0.140568, 0.144552, -0.132831, 0.039347, -0.085874, -0.058111, -0.281695, 0.318307, 0.339823, 0.330314, 0.12457, 0.128878, 0.129631, 0.134085, 0.143539]"
CC(C)c1nnc2sc(C3CCc4ccccc4C3)nn12,"[-0.357071, 0.069129, -0.354645, 0.217989, -0.288607, -0.303366, 0.157077, 0.034804, 0.158592, -0.013069, -0.155158, -0.158794, 0.056247, -0.156901, -0.105414, -0.109037, -0.150763, 0.055238, -0.191107, -0.256232, 0.046726, 0.109587, 0.114409, 0.111967, 0.070628, 0.113676, 0.11273, 0.10857, 0.099885, 0.085272, 0.088703, 0.093502, 0.087086, 0.106728, 0.102352, 0.104621, 0.105786, 0.099588, 0.089272]"
COCC1Cn2nnc(-c3cnn(C)c3)c2CN1Cc1cnn(C)c1,"[-0.13356, -0.249683, 0.015954, 0.065178, -0.10269, 0.118607, -0.176983, -0.274347, 0.056404, -0.052422, -0.060267, -0.344784, 0.226822, -0.25527, -0.126352, 0.03982, -0.066794, -0.224057, -0.050658, -0.029965, -0.073951, -0.346626, 0.228596, -0.255546, -0.165321, 0.103345, 0.083315, 0.080674, 0.064017, 0.065373, 0.06168, 0.100278, 0.108127, 0.117498, 0.130923, 0.118728, 0.130236, 0.137485, 0.085923, 0.072119, 0.087606, 0.063126, 0.120377, 0.124375, 0.132774, 0.114463, 0.135455]"
CC(C)N(C)c1cccc(NC(=O)NC2C3CCC(C3)C2CO)c1,"[-0.391634, 0.210718, -0.389748, -0.19491, -0.217942, 0.199109, -0.235945, -0.064032, -0.248933, 0.276295, -0.473368, 0.681528, -0.547511, -0.513434, 0.150129, -0.043009, -0.155972, -0.1603, 0.006043, -0.210145, -0.111637, 0.090836, -0.555234, -0.325683, 0.108568, 0.115635, 0.108506, 0.044992, 0.114988, 0.107838, 0.110144, 0.105697, 0.082537, 0.10528, 0.112467, 0.103818, 0.123596, 0.304991, 0.293518, 0.045347, 0.064348, 0.072307, 0.064717, 0.073491, 0.067372, 0.058124, 0.081226, 0.092136, 0.080386, 0.034517, 0.059069, 0.367788, 0.121377]"
ClCC[C@H]1C(=O)N[C@@]2([C@@H](O)CCC)C(=O)O[C@@]12C,"[-0.197192, -0.028841, -0.145775, -0.187332, 0.561998, -0.544902, -0.43744, -0.020843, 0.207775, -0.535128, -0.222222, -0.062254, -0.326634, 0.534622, -0.457772, -0.318849, 0.279331, -0.420278, 0.101907, 0.101251, 0.09535, 0.100926, 0.120559, 0.331342, 0.064001, 0.379064, 0.091158, 0.087472, 0.066439, 0.065687, 0.100622, 0.099432, 0.101863, 0.134119, 0.142848, 0.137697]"
CCCC(C)CSc1nnnn1-c1ccc(O)cc1,"[-0.326378, -0.072601, -0.156001, 0.080602, -0.366172, -0.168869, -0.043412, 0.186575, -0.323777, -0.075413, -0.157839, 0.048877, 0.100303, -0.132544, -0.201516, 0.337752, -0.495739, -0.236147, -0.119426, 0.096533, 0.097918, 0.098495, 0.062736, 0.064519, 0.075556, 0.074513, 0.051301, 0.109649, 0.107764, 0.110211, 0.114338, 0.111304, 0.129257, 0.141125, 0.407155, 0.132918, 0.136432]"
CC12CC(c3ccc(O)cc3O1)C(C(=O)c1ccccc1)C(=O)N2,"[-0.44485, 0.482998, -0.297205, -0.006611, -0.056652, -0.109425, -0.295581, 0.332179, -0.51514, -0.331345, 0.243701, -0.335684, -0.232526, 0.442485, -0.450816, -0.042833, -0.097758, -0.099345, -0.072893, -0.097123, -0.087681, 0.578011, -0.536731, -0.522467, 0.141144, 0.13774, 0.134968, 0.125963, 0.12732, 0.08293, 0.106815, 0.124671, 0.408315, 0.158799, 0.128746, 0.099946, 0.110775, 0.109608, 0.112503, 0.113633, 0.329414]"
CCOC(=O)C=C1CC(=O)c2c([nH]n(-c3nc(C)cc(C)n3)c2=O)N1,"[-0.366567, 0.123457, -0.302089, 0.619599, -0.555493, -0.451073, 0.349955, -0.341728, 0.504998, -0.493594, -0.389602, 0.387143, -0.288613, -0.13805, 0.477271, -0.458335, 0.380991, -0.40993, -0.349469, 0.387418, -0.409947, -0.512866, 0.515771, -0.476541, -0.354959, 0.113629, 0.114174, 0.117161, 0.064758, 0.06416, 0.150837, 0.160072, 0.158187, 0.31233, 0.135829, 0.137118, 0.134083, 0.140395, 0.128481, 0.135786, 0.137299, 0.347952]"
COc1ccccc1N1CC2CC(C3N=CC=N3)N3CCCC23C1=O,"[-0.128786, -0.219168, 0.185074, -0.214102, -0.080031, -0.11757, -0.15796, 0.079334, -0.185335, -0.046912, -0.030816, -0.200058, 0.089399, 0.177697, -0.351798, 0.068926, 0.06928, -0.36181, -0.242653, -0.025046, -0.140787, -0.175104, 0.089343, 0.447956, -0.530734, 0.101959, 0.088518, 0.101311, 0.127998, 0.10633, 0.105559, 0.122029, 0.075809, 0.073461, 0.075986, 0.095519, 0.089322, 0.054782, 0.103683, 0.11279, 0.116804, 0.062128, 0.067131, 0.069838, 0.081742, 0.083438, 0.085522]"
N#Cc1ccc(COC(=O)C2CN(Cc3ccc(C#N)cc3)C2)cc1,"[-0.4494, 0.274848, 0.0377, -0.096713, -0.133342, 0.087285, 0.025858, -0.292276, 0.598369, -0.528661, -0.152622, -0.047659, -0.208727, -0.080635, 0.112013, -0.126772, -0.100866, 0.04134, 0.275504, -0.452952, -0.10275, -0.138512, -0.047433, -0.137501, -0.095979, 0.127785, 0.114527, 0.09171, 0.099172, 0.107449, 0.07971, 0.079298, 0.086141, 0.059354, 0.116189, 0.121591, 0.125579, 0.11586, 0.080416, 0.082781, 0.124937, 0.127382]"
O=c1c(-c2cc3ccccc3o2)coc2cc(O)ccc12,"[-0.487601, 0.408675, -0.192451, 0.231682, -0.311312, 0.018382, -0.133683, -0.126073, -0.095298, -0.199489, 0.204457, -0.186264, 0.116242, -0.145039, 0.27267, -0.369834, 0.367685, -0.48846, -0.230985, -0.04194, -0.172122, 0.155775, 0.111301, 0.103274, 0.104646, 0.135327, 0.111894, 0.159676, 0.41407, 0.142234, 0.122563]"
Cc1nc(C2C(N)CCCN2Cc2ccccc2)c[nH]1,"[-0.423754, 0.391229, -0.521499, 0.11316, 0.007345, 0.181064, -0.719415, -0.1749, -0.133325, -0.01657, -0.202517, -0.071058, 0.089859, -0.159752, -0.097881, -0.117015, -0.099448, -0.138529, -0.130316, -0.299126, 0.130552, 0.1459, 0.130717, 0.061444, 0.034205, 0.281276, 0.282007, 0.08021, 0.075896, 0.075012, 0.066166, 0.025778, 0.059951, 0.084059, 0.051158, 0.104924, 0.099942, 0.100672, 0.101572, 0.100015, 0.115415, 0.315575]"
Clc1ncnc2n([C@@H]3[C@H]4[C@H]5[C@@H]([C@H](C4)C3)CCC5)cnc12,"[-0.081298, 0.279986, -0.424131, 0.268287, -0.42234, 0.271307, -0.085953, 0.10248, -0.069387, -0.014933, -0.026601, 0.001367, -0.211041, -0.224612, -0.152915, -0.118895, -0.153307, 0.156543, -0.398718, 0.000687, 0.088018, 0.065883, 0.077535, 0.053702, 0.052546, 0.066799, 0.092428, 0.086836, 0.090536, 0.097011, 0.068708, 0.070069, 0.064988, 0.064544, 0.072056, 0.072034, 0.119783]"
O=C(O)c1cc(=O)n(CN2CCC(Cc3ccccc3)CC2)c(=O)[nH]1,"[-0.518863, 0.621088, -0.525388, 0.149712, -0.328695, 0.545738, -0.522362, -0.275556, 0.077977, -0.199875, -0.022621, -0.174391, 0.048227, -0.212736, 0.113577, -0.155865, -0.097369, -0.118171, -0.093854, -0.157758, -0.180546, -0.022619, 0.646111, -0.566546, -0.404699, 0.442177, 0.168453, 0.085822, 0.087647, 0.043045, 0.062529, 0.079168, 0.074833, 0.048335, 0.085197, 0.084554, 0.104183, 0.10157, 0.101422, 0.098706, 0.102532, 0.073426, 0.075269, 0.036912, 0.074372, 0.345331]"
O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](C[C@@H](O)C)[C@H]1OC1CCCCC1,"[-0.345258, 0.09641, 0.058756, -0.517876, 0.120878, -0.587774, 0.186118, -0.588529, -0.111073, -0.224252, 0.308527, -0.587838, -0.416069, 0.336866, -0.345056, 0.213769, -0.192674, -0.116019, -0.126516, -0.116971, -0.187323, 0.044948, 0.0637, 0.080339, 0.380091, 0.042521, 0.360638, 0.045389, 0.386915, 0.086724, 0.093658, 0.083819, 0.011167, 0.371876, 0.117477, 0.112247, 0.121885, 0.013045, 0.032979, 0.084817, 0.066529, 0.063264, 0.064853, 0.065329, 0.064031, 0.06257, 0.060951, 0.081285, 0.078857]"
CC1CCCCC1n1ccc2nc3ccn(N)c(=O)c3cc2c1=O,"[-0.360484, 0.031153, -0.158956, -0.118798, -0.113057, -0.179249, 0.083173, -0.122657, 0.056559, -0.288698, 0.279637, -0.416374, 0.277204, -0.288686, 0.031684, 0.071659, -0.560245, 0.437057, -0.549116, -0.144577, -0.008747, -0.141981, 0.474384, -0.542876, 0.10727, 0.110394, 0.106624, 0.053258, 0.077656, 0.061076, 0.063954, 0.066929, 0.071854, 0.067496, 0.076698, 0.087637, 0.073413, 0.105942, 0.138882, 0.139985, 0.12116, 0.301666, 0.295486, 0.12461]"
COc1c(Cl)c(OC)c(C#N)c(OC)c1C#N,"[-0.132433, -0.210889, 0.229064, -0.074001, -0.028138, 0.225606, -0.21373, -0.12744, -0.152814, 0.3126, -0.423554, 0.250989, -0.222348, -0.127103, -0.155044, 0.311763, -0.422587, 0.091367, 0.104601, 0.123909, 0.103615, 0.123003, 0.090503, 0.101632, 0.101195, 0.120235]"
s1sc(N(C)C)nc1=NCc1sccc1,"[-0.135604, -0.066241, 0.303396, -0.029109, -0.225504, -0.213996, -0.441522, 0.352469, -0.370063, 0.016934, 0.014707, 0.027515, -0.201663, -0.119994, -0.177975, 0.115081, 0.131265, 0.110388, 0.122231, 0.11604, 0.109714, 0.081803, 0.082265, 0.148896, 0.125058, 0.123909]"
CC1(C)CC1c1nc(-c2cccc(CN)c2)cs1,"[-0.381524, 0.241269, -0.378863, -0.297389, -0.139802, 0.206015, -0.381475, 0.176036, 0.055053, -0.139757, -0.084618, -0.159009, 0.06929, 0.025612, -0.679302, -0.19422, -0.27345, 0.026444, 0.112352, 0.112445, 0.110498, 0.113599, 0.11028, 0.111955, 0.121703, 0.121622, 0.114571, 0.108275, 0.102519, 0.104234, 0.067488, 0.06869, 0.280176, 0.276927, 0.10991, 0.162446]"
O=C(OC)[C@]1(C)C(c2ccccc2)(c2ccccc2)[C@H]1C(=O)OC,"[-0.517244, 0.572938, -0.243949, -0.129964, 0.008752, -0.361858, 0.030729, 0.053597, -0.139021, -0.093676, -0.106974, -0.089296, -0.13244, 0.059853, -0.136782, -0.089442, -0.106503, -0.091737, -0.129036, -0.261837, 0.616726, -0.507142, -0.260219, -0.130461, 0.105994, 0.102375, 0.111123, 0.122606, 0.113841, 0.124694, 0.111925, 0.105095, 0.103341, 0.101383, 0.103926, 0.104352, 0.103199, 0.103376, 0.103141, 0.109043, 0.137767, 0.104889, 0.100651, 0.112265]"
Cc1oc2ncnc(NC3CCCC(C)C3C)c2c1C(=O)O,"[-0.418564, 0.339733, -0.199672, 0.377889, -0.49202, 0.274687, -0.471059, 0.406793, -0.3898, 0.135084, -0.177024, -0.110921, -0.16264, 0.055956, -0.362368, -0.013595, -0.348076, -0.206188, -0.243182, 0.67154, -0.540446, -0.535292, 0.152428, 0.148376, 0.146914, 0.080207, 0.273038, 0.050136, 0.080122, 0.079896, 0.06288, 0.067859, 0.066619, 0.073085, 0.039904, 0.099843, 0.102852, 0.104095, 0.053668, 0.106744, 0.09889, 0.101553, 0.420056]"
O=C(O)C1(c2ccc3c(c2)OCCO3)CC2(CCCC2)C1,"[-0.564427, 0.650393, -0.543847, -0.004984, 0.059472, -0.155557, -0.190995, 0.135072, 0.144508, -0.242421, -0.241531, 0.018774, 0.016074, -0.243633, -0.230621, 0.179408, -0.170058, -0.121327, -0.120329, -0.17014, -0.236429, 0.418976, 0.11121, 0.13054, 0.132525, 0.091738, 0.075446, 0.076825, 0.094368, 0.090431, 0.092185, 0.069058, 0.073127, 0.062876, 0.063374, 0.063305, 0.062139, 0.071238, 0.071897, 0.091439, 0.089901]"
CC(C)=C1CC[C@@H](C)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@H]1CCC(=O)O,"[-0.37088, 0.131696, -0.369807, -0.042924, -0.156477, -0.159875, 0.051814, -0.371136, -0.032611, -0.253207, 0.212438, -0.047598, -0.246792, 0.021262, -0.127186, -0.042461, -0.298297, 0.57135, -0.52102, -0.019564, -0.162358, -0.303208, 0.696874, -0.565312, -0.541077, 0.110708, 0.113842, 0.11368, 0.103249, 0.113034, 0.115391, 0.081308, 0.077928, 0.084692, 0.077253, 0.062511, 0.115418, 0.11451, 0.100586, 0.101102, 0.105102, 0.06202, 0.147068, 0.124599, 0.129021, 0.065973, 0.089344, 0.076289, 0.127595, 0.126584, 0.407551]"
CN1CCN(CCc2cc3n(c2)CCNC3)CC1,"[-0.231746, -0.178038, -0.051435, -0.056248, -0.207771, -0.027994, -0.172743, 0.043318, -0.353255, 0.101124, 0.011666, -0.212917, -0.051223, -0.012534, -0.435659, -0.024272, -0.053992, -0.056774, 0.072819, 0.09716, 0.095509, 0.049872, 0.068076, 0.07477, 0.06255, 0.063328, 0.042942, 0.080148, 0.080958, 0.135223, 0.121007, 0.070896, 0.089544, 0.046191, 0.0807, 0.259836, 0.055328, 0.073576, 0.048472, 0.067847, 0.075086, 0.058655]"
CC(C)c1ncc(CN2CCC(C)(c3cc[nH]n3)CC2)cn1,"[-0.351288, 0.039689, -0.351538, 0.374497, -0.426023, 0.11165, -0.01191, -0.070502, -0.189604, -0.018836, -0.195257, 0.15519, -0.38196, 0.144597, -0.299815, -0.025675, -0.110555, -0.331709, -0.188518, -0.024191, 0.075306, -0.394719, 0.106056, 0.106608, 0.10374, 0.063675, 0.108169, 0.10612, 0.105167, 0.088337, 0.059765, 0.087504, 0.050988, 0.052869, 0.077445, 0.088358, 0.109881, 0.10983, 0.112215, 0.142487, 0.119128, 0.303372, 0.078928, 0.082372, 0.044839, 0.066346, 0.096971]"
Cc1nc(C)c(COC(=O)CC(C)NC(=O)C2CCCC2)s1,"[-0.392873, 0.267291, -0.43072, 0.238409, -0.385807, -0.125902, 0.061217, -0.305721, 0.640718, -0.526514, -0.355633, 0.241871, -0.395412, -0.473487, 0.537567, -0.560572, -0.094463, -0.141954, -0.115294, -0.112161, -0.141729, -0.019064, 0.140062, 0.138608, 0.14325, 0.133827, 0.126799, 0.126354, 0.085963, 0.092924, 0.141091, 0.131413, 0.055834, 0.113816, 0.124891, 0.117139, 0.298167, 0.078719, 0.069932, 0.076064, 0.06106, 0.065228, 0.063569, 0.058209, 0.075987, 0.071329]"
O=C(C(c1ccccc1)C(F)(F)F)N1CCCC1,"[-0.567555, 0.490823, -0.332812, 0.094176, -0.139839, -0.084777, -0.096738, -0.091632, -0.146176, 0.785284, -0.250949, -0.259027, -0.241897, -0.159413, -0.008828, -0.139267, -0.130623, -0.013403, 0.134286, 0.119679, 0.107143, 0.105092, 0.106691, 0.113099, 0.069799, 0.078932, 0.084907, 0.077959, 0.082592, 0.078733, 0.066717, 0.067024]"
O=COC[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@@H](O)[C@@H]1O,"[-0.477999, 0.473962, -0.255863, -0.006274, 0.127412, -0.326877, 0.227289, -0.156605, 0.278725, -0.480001, 0.2746, -0.510607, 0.437735, -0.641661, -0.058085, -0.395071, 0.147532, 0.111993, -0.537612, 0.145792, -0.572561, 0.068467, 0.099987, 0.072487, 0.074582, 0.070392, 0.078481, 0.348085, 0.355119, 0.113587, 0.070128, 0.382175, 0.065523, 0.395164]"
O=C(O)c1c(Br)sc(Br)c1C(=O)O,"[-0.516465, 0.661283, -0.529191, -0.130265, 0.005694, 0.012466, 0.153435, -0.007553, 0.008591, -0.122184, 0.67076, -0.496947, -0.53426, 0.381789, 0.442847]"
S(=O)(=O)(OC[C@]12OC(C)(C)O[C@H]1[C@H](OC)[C@H](OC)CO2)N,"[1.374491, -0.57491, -0.565334, -0.365867, -0.036469, 0.349163, -0.382362, 0.558413, -0.47395, -0.462639, -0.353067, 0.040451, 0.074282, -0.259172, -0.133594, 0.09146, -0.256126, -0.132354, 0.011903, -0.3202, -0.809703, 0.10421, 0.100914, 0.134386, 0.132398, 0.135069, 0.135384, 0.136998, 0.135268, 0.066632, 0.063997, 0.083677, 0.107055, 0.086201, 0.051424, 0.102765, 0.084011, 0.080718, 0.092419, 0.075575, 0.374192, 0.342286]"
COc1c(Cl)c(C)c(Cl)c(OC)c1C(=O)O,"[-0.127253, -0.234269, 0.190268, -0.015254, -0.07305, 0.090335, -0.369283, -0.014929, -0.074078, 0.191466, -0.233783, -0.130892, -0.244478, 0.703175, -0.542839, -0.527155, 0.113996, 0.088181, 0.096403, 0.124515, 0.124108, 0.138107, 0.090023, 0.114813, 0.096467, 0.425406]"
COc1cccc2c1OC1(C)CC2NC(=O)N1CCc1ccccc1,"[-0.133424, -0.189436, 0.166031, -0.226181, -0.091275, -0.162016, -0.047348, 0.114475, -0.302375, 0.414007, -0.473477, -0.300563, 0.154985, -0.480088, 0.634264, -0.583102, -0.316973, 0.002877, -0.190535, 0.110202, -0.157262, -0.097076, -0.113496, -0.096019, -0.160398, 0.111315, 0.097373, 0.096771, 0.118125, 0.106435, 0.111456, 0.137427, 0.129028, 0.129256, 0.127151, 0.113201, 0.065252, 0.321039, 0.08402, 0.057163, 0.095921, 0.096936, 0.109896, 0.103465, 0.10266, 0.102741, 0.107571]"
Cn1ncc2c1NC(=O)CC2c1c(Cl)cccc1Cl,"[-0.238405, 0.127393, -0.362069, -0.046144, -0.164369, 0.194102, -0.435267, 0.591725, -0.560195, -0.291944, 0.036035, -0.04504, 0.116205, -0.113211, -0.164054, -0.056803, -0.169625, 0.114363, -0.081155, 0.114911, 0.140796, 0.118675, 0.126375, 0.326704, 0.130105, 0.142095, 0.07426, 0.126645, 0.116794, 0.131098]"
CC(C)C1(C)NCc2ccc(Br)c(N)c21,"[-0.355037, 0.054984, -0.352558, 0.247765, -0.413379, -0.458176, -0.025236, 0.062194, -0.18532, -0.132331, -0.01608, -0.130661, 0.229695, -0.641107, -0.132719, 0.103482, 0.097316, 0.096678, 0.040337, 0.097652, 0.104859, 0.105, 0.124363, 0.115093, 0.118928, 0.247954, 0.061856, 0.081404, 0.115575, 0.118416, 0.304855, 0.3142]"
CN(C)C1(C(=O)NC2CCc3ccccc32)Cc2ccccc2C1,"[-0.226148, -0.165765, -0.229738, 0.115547, 0.503117, -0.547874, -0.44995, 0.135342, -0.180053, -0.15711, 0.074195, -0.15626, -0.105388, -0.110038, -0.132548, -0.015114, -0.243629, 0.058928, -0.144891, -0.104963, -0.109486, -0.146094, 0.066848, -0.251409, 0.077941, 0.100453, 0.10196, 0.098245, 0.083681, 0.094846, 0.298468, 0.054208, 0.089018, 0.081409, 0.085143, 0.085284, 0.108249, 0.104147, 0.10456, 0.106522, 0.114488, 0.098023, 0.111623, 0.100548, 0.103508, 0.109852, 0.108779, 0.101526]"
O=C(COc1cccc2ccccc12)n1ccnc1,"[-0.451296, 0.530793, -0.08265, -0.201228, 0.214965, -0.258693, -0.070281, -0.180919, 0.0797, -0.14321, -0.095525, -0.10163, -0.121155, -0.027985, -0.099418, -0.115645, -0.022311, -0.375561, 0.134237, 0.113433, 0.11466, 0.120261, 0.10897, 0.109874, 0.109255, 0.105351, 0.10866, 0.108881, 0.133348, 0.127015, 0.128106]"
O=C(OC[C@H]1O[C@H](OC(C)C)C=C(CO)C1=O)C(C)(C)C,"[-0.517332, 0.570713, -0.271849, 0.021662, 0.05938, -0.350027, 0.351297, -0.34828, 0.291259, -0.411043, -0.396465, -0.191173, -0.038561, 0.101219, -0.542365, 0.378451, -0.443392, 0.144921, -0.377888, -0.372748, -0.374517, 0.085898, 0.095366, 0.076987, 0.044781, 0.033542, 0.120359, 0.110924, 0.119966, 0.115578, 0.114173, 0.119926, 0.131963, 0.091718, 0.061866, 0.369239, 0.113892, 0.110215, 0.110377, 0.116782, 0.118438, 0.114975, 0.114989, 0.112392, 0.11239]"
Cc1noc(C(C)C)c1C(=O)OC(C)c1nc2ccccc2c(=O)[nH]1,"[-0.387681, 0.280687, -0.295329, -0.05945, 0.252915, 0.052671, -0.356861, -0.35549, -0.318864, 0.620074, -0.539267, -0.282063, 0.162966, -0.392537, 0.360139, -0.445666, 0.235189, -0.167046, -0.061394, -0.10396, -0.07535, -0.137777, 0.545807, -0.560169, -0.417598, 0.140139, 0.141312, 0.135807, 0.08266, 0.114286, 0.112606, 0.116507, 0.112738, 0.112534, 0.115795, 0.06938, 0.126655, 0.132415, 0.128797, 0.123754, 0.11193, 0.112634, 0.114776, 0.341329]"
COC(C(C)C(=O)O)C1CCCN1C(=O)OC(C)(C)C,"[-0.127857, -0.256596, 0.122877, -0.135978, -0.340173, 0.679257, -0.572451, -0.529112, 0.073532, -0.170023, -0.139725, -0.002633, -0.268935, 0.67072, -0.603445, -0.359452, 0.453186, -0.421601, -0.435643, -0.435628, 0.101204, 0.085892, 0.084984, 0.046802, 0.0992, 0.106498, 0.113072, 0.110735, 0.416769, 0.051018, 0.081959, 0.096207, 0.077478, 0.08247, 0.076564, 0.055846, 0.120746, 0.122826, 0.121648, 0.120273, 0.126213, 0.128631, 0.127746, 0.12197, 0.122927]"
O=C(O)Cc1c(F)cc(Br)cc1Br,"[-0.556477, 0.700714, -0.552122, -0.309579, -0.04204, 0.284081, -0.138217, -0.269563, 0.156612, -0.102552, -0.20775, 0.098736, -0.078893, 0.42442, 0.150332, 0.139508, 0.160592, 0.142198]"
Cc1nc(C)c2c(n1)OC(Cn1c(=O)cnc3ccccc13)C2,"[-0.434429, 0.489366, -0.505673, 0.328828, -0.400285, -0.166533, 0.416197, -0.508618, -0.271311, 0.198412, -0.102924, -0.130678, 0.460117, -0.53063, -0.000563, -0.285987, 0.124209, -0.134356, -0.113955, -0.061183, -0.197712, 0.133975, -0.200472, 0.143754, 0.138758, 0.134197, 0.13223, 0.133948, 0.131156, 0.056871, 0.105468, 0.113041, 0.115968, 0.125888, 0.110401, 0.112465, 0.11688, 0.109926, 0.113255]"
Cc1nn(C)c(C)c1OS(=O)(=O)c1c(Cl)nc2ccccn12,"[-0.375198, 0.150539, -0.401135, 0.167631, -0.238089, 0.080426, -0.37716, -0.002955, -0.30651, 1.169934, -0.538501, -0.530371, -0.26212, 0.251912, -0.027182, -0.471232, 0.319991, -0.188111, -0.038169, -0.146191, 0.018489, 0.055776, 0.132834, 0.132015, 0.123269, 0.111029, 0.136712, 0.119261, 0.126393, 0.135239, 0.133624, 0.150247, 0.1208, 0.137029, 0.129775]"
CC(C(=O)OC(C)(C)C)n1cnc2c1c(=O)n(C)c(=O)n2C,"[-0.371405, 0.018339, 0.582511, -0.506015, -0.326965, 0.4488, -0.425723, -0.438228, -0.440599, -0.003826, 0.144977, -0.458949, 0.262086, -0.175968, 0.469354, -0.533241, -0.182987, -0.203362, 0.565619, -0.568416, -0.143474, -0.191943, 0.124882, 0.133012, 0.133192, 0.104942, 0.124132, 0.125528, 0.124477, 0.130729, 0.12404, 0.126122, 0.131868, 0.127297, 0.126682, 0.125355, 0.124654, 0.114388, 0.117841, 0.122423, 0.124835, 0.113013]"
CC(C)NC(=O)CNC(=O)c1n[nH]c(=O)c2ccccc12,"[-0.395043, 0.264139, -0.396814, -0.450956, 0.544301, -0.552808, -0.101626, -0.388926, 0.50212, -0.546324, 0.021543, -0.183376, -0.216627, 0.492499, -0.549954, -0.072845, -0.085433, -0.080088, -0.066777, -0.119596, 0.048004, 0.11179, 0.111786, 0.117056, 0.058767, 0.117452, 0.11293, 0.111322, 0.303352, 0.105082, 0.107063, 0.285802, 0.324338, 0.119062, 0.111268, 0.113766, 0.123751]"
Cc1sc2ncnc(SCC(=O)Nc3cncs3)c2c1C,"[-0.360478, 0.050065, 0.002607, 0.188714, -0.401748, 0.256415, -0.406153, 0.205763, -0.021858, -0.284778, 0.597725, -0.557752, -0.428452, 0.112539, -0.055288, -0.295106, 0.028432, 0.03239, -0.106875, 0.051359, -0.349725, 0.132427, 0.13367, 0.134412, 0.085707, 0.154399, 0.144511, 0.329132, 0.128853, 0.138787, 0.12416, 0.123366, 0.112782]"
CN1CCC2(CC1)c1c(ccc(F)c1N)N(C)S2(=O)=O,"[-0.231128, -0.171761, -0.023596, -0.1998, 0.044838, -0.198289, -0.023939, -0.185563, 0.151615, -0.227573, -0.199656, 0.141663, -0.153546, 0.186405, -0.632771, -0.251183, -0.189371, 1.097415, -0.559639, -0.553716, 0.077873, 0.101677, 0.10112, 0.088639, 0.036939, 0.10413, 0.102889, 0.101502, 0.10315, 0.088538, 0.038893, 0.117151, 0.142547, 0.335736, 0.291295, 0.102885, 0.121364, 0.123266]"
CN1CCC(C(=O)O)(c2ccoc2Br)CC1,"[-0.228347, -0.184297, -0.024694, -0.193906, 0.018459, 0.644427, -0.543678, -0.542146, -0.051406, -0.233561, 0.03942, -0.150401, 0.141548, -0.048104, -0.192301, -0.020204, 0.096813, 0.07692, 0.097532, 0.078706, 0.041386, 0.095828, 0.081091, 0.42144, 0.150125, 0.123992, 0.094712, 0.09308, 0.042588, 0.074979]"
Cc1cc(=N)n(CC(=O)c2ccc(Br)cc2)c(C)n1,"[-0.398353, 0.343368, -0.351799, 0.452111, -0.765913, -0.160099, -0.156341, 0.435092, -0.433498, -0.046157, -0.085617, -0.135606, 0.128257, -0.123028, -0.131952, -0.072473, 0.440106, -0.44078, -0.513345, 0.127204, 0.131295, 0.131461, 0.143744, 0.294632, 0.131135, 0.108863, 0.11859, 0.130849, 0.132268, 0.126451, 0.151558, 0.141403, 0.146573]"
C#CCC(N)c1nnc(C(O)c2cccc(Cl)c2)o1,"[-0.385912, 0.038278, -0.152954, 0.133654, -0.686254, 0.29827, -0.298405, -0.29451, 0.295514, 0.144189, -0.526491, 0.046747, -0.141955, -0.058819, -0.165985, 0.167284, -0.136816, -0.205808, -0.214626, 0.250834, 0.122479, 0.126012, 0.085971, 0.289469, 0.301168, 0.099461, 0.378031, 0.105501, 0.117343, 0.132802, 0.135527]"
[P@@]1(O)(=NCCCOC)OC[C@]([N+]([O-])=O)(C)CO1,"[1.308764, -0.665162, -0.847134, 0.123289, -0.187681, 0.064209, -0.264212, -0.133607, -0.425279, 0.02965, 0.109072, 0.561573, -0.371062, -0.369498, -0.410002, 0.032304, -0.413151, 0.44753, 0.042085, 0.051522, 0.08927, 0.080688, 0.042417, 0.042028, 0.074149, 0.074712, 0.09809, 0.085873, 0.101692, 0.152281, 0.140074, 0.140568, 0.101853, 0.093092]"
NC(c1c(O)cc(F)cc1C(F)(F)F)C(F)(F)F,"[-0.670367, -0.000706, -0.075833, 0.324696, -0.459874, -0.364256, 0.350573, -0.152031, -0.263885, -0.109404, 0.764335, -0.245643, -0.241348, -0.247379, 0.70888, -0.256663, -0.251893, -0.244397, 0.297284, 0.299065, 0.097671, 0.41787, 0.169411, 0.153894]"
Clc1ncc(CN2C(=O)C(=NNC(=S)N)NCC2)cc1,"[-0.135279, 0.293607, -0.36121, 0.074286, 0.023242, -0.068087, -0.147195, 0.419501, -0.515897, 0.244349, -0.327456, -0.233875, 0.464343, -0.577767, -0.651596, -0.368495, -0.00467, -0.055538, -0.080215, -0.191873, 0.11118, 0.090926, 0.107855, 0.296813, 0.361459, 0.342273, 0.285481, 0.071317, 0.100299, 0.078404, 0.094036, 0.120691, 0.139092]"
CC(CCN(C)C)OC(=O)c1ccc(C(C)c2ccccc2)o1,"[-0.406343, 0.261757, -0.221165, -0.022395, -0.144356, -0.227703, -0.225045, -0.304083, 0.530369, -0.528607, 0.034819, -0.15402, -0.260644, 0.237266, -0.032214, -0.350165, 0.083202, -0.150272, -0.092926, -0.110014, -0.092237, -0.157231, -0.165384, 0.123096, 0.12137, 0.120297, 0.046531, 0.089114, 0.09133, 0.067902, 0.044652, 0.07163, 0.095446, 0.096617, 0.070288, 0.09785, 0.097781, 0.150074, 0.154493, 0.094093, 0.116655, 0.111336, 0.113574, 0.101127, 0.104945, 0.103024, 0.104746, 0.109421]"
CC1(C)CC(C)(c2ccc(N)cc2)c2ccc(N)cc21,"[-0.381633, 0.202441, -0.380898, -0.231289, 0.134632, -0.378932, 0.016787, -0.120775, -0.229984, 0.287561, -0.688279, -0.23582, -0.128917, -0.034265, -0.111418, -0.247704, 0.288246, -0.67955, -0.271569, 0.032909, 0.103517, 0.10568, 0.109167, 0.104284, 0.10784, 0.106387, 0.088788, 0.084453, 0.104235, 0.106104, 0.110899, 0.096814, 0.115265, 0.319968, 0.318016, 0.113536, 0.101681, 0.101833, 0.114947, 0.311945, 0.319151, 0.113948]"
COc1ccc(CS(=O)(=O)n2cc(-c3ccccc3)c(N)n2)cc1,"[-0.136545, -0.21039, 0.268736, -0.234804, -0.105213, 0.077756, -0.346227, 1.176882, -0.555433, -0.56657, -0.066525, -0.061596, -0.151481, 0.099976, -0.138033, -0.094706, -0.108714, -0.092531, -0.153456, 0.353951, -0.661545, -0.421552, -0.115709, -0.211366, 0.111975, 0.097786, 0.099302, 0.124269, 0.12164, 0.164978, 0.158688, 0.143306, 0.106267, 0.106843, 0.104991, 0.104712, 0.106942, 0.332041, 0.320969, 0.117828, 0.132553]"
O=C(OCc1ccccc1)N1CCC[C@H]1C=CCn1ccnc1,"[-0.613413, 0.65233, -0.31355, 0.038816, 0.069394, -0.142377, -0.094844, -0.106748, -0.092584, -0.151537, -0.241393, -0.01036, -0.140287, -0.164571, 0.143345, -0.151194, -0.137314, -0.028965, 0.027684, -0.143903, -0.054978, -0.419046, 0.072077, 0.080404, 0.083024, 0.109007, 0.104006, 0.102785, 0.101911, 0.109607, 0.061809, 0.08114, 0.078205, 0.084909, 0.080694, 0.090543, 0.062045, 0.111593, 0.108449, 0.100558, 0.091527, 0.130013, 0.117348, 0.113842]"
ClC1(Cl)C(c2ccccc2)(C(=O)n2oc(C)cc2=O)C1,"[-0.111216, 0.229498, -0.117659, -0.080521, 0.061548, -0.128663, -0.086744, -0.093106, -0.092298, -0.133995, 0.491792, -0.450714, -0.109103, -0.144476, 0.373823, -0.415211, -0.446679, 0.521362, -0.485928, -0.308754, 0.117058, 0.110206, 0.103377, 0.106327, 0.102038, 0.155744, 0.153757, 0.157365, 0.202732, 0.160529, 0.157911]"
CC(C)n1cnc(S(=O)(=O)N(C)c2nc3ccccc3n2C)c1,"[-0.392523, 0.206876, -0.397367, 0.008785, 0.124235, -0.359607, -0.07354, 1.13279, -0.539734, -0.59311, -0.339531, -0.18259, 0.355258, -0.485977, 0.152911, -0.151271, -0.115325, -0.099143, -0.183012, 0.077958, -0.074511, -0.214988, -0.059047, 0.119955, 0.126949, 0.104654, 0.065641, 0.122179, 0.120773, 0.129565, 0.123739, 0.091396, 0.131213, 0.120487, 0.124544, 0.101964, 0.102947, 0.114054, 0.120067, 0.125977, 0.112464, 0.143896]"
Cc1cccc(CCc2cc(C)[nH]c(=O)c2C#N)c1,"[-0.374262, 0.165148, -0.181138, -0.088525, -0.168838, 0.112762, -0.158422, -0.176088, 0.19691, -0.34138, 0.360265, -0.422828, -0.368708, 0.534509, -0.569833, -0.211617, 0.311145, -0.458293, -0.228933, 0.115939, 0.11662, 0.11748, 0.106283, 0.103644, 0.10938, 0.088639, 0.087647, 0.101675, 0.101304, 0.141961, 0.146916, 0.145719, 0.14574, 0.328734, 0.110446]"
Cc1cc(=O)[nH]c(C)c1NCc1ccc2c(c1)CCO2,"[-0.364151, 0.172978, -0.363319, 0.552571, -0.638697, -0.375029, 0.223091, -0.39876, -0.009127, -0.401473, -0.025795, 0.046636, -0.130163, -0.219002, 0.210844, -0.004717, -0.192356, -0.185276, 0.071693, -0.26831, 0.117994, 0.125167, 0.126508, 0.143842, 0.325923, 0.136181, 0.13405, 0.135736, 0.243527, 0.048682, 0.073494, 0.109394, 0.131296, 0.114028, 0.096703, 0.096995, 0.06958, 0.069259]"
COC1=CC2(F)CC(CN)(C3C=CC=CC3)CC2=CC1,"[-0.135791, -0.219693, 0.283537, -0.426811, 0.35449, -0.250224, -0.287971, 0.095785, 0.002753, -0.674424, -0.011469, -0.131925, -0.114283, -0.133524, -0.089188, -0.145048, -0.218942, 0.002272, -0.137808, -0.197259, 0.091005, 0.095898, 0.108799, 0.144005, 0.098473, 0.104614, 0.06632, 0.06023, 0.27403, 0.277088, 0.051007, 0.092917, 0.101831, 0.100955, 0.091803, 0.081251, 0.083472, 0.094675, 0.089763, 0.106183, 0.107432, 0.113772]"
CC(=O)OCCOCn1cnn2c(=O)c(Br)c(C)nc12,"[-0.498549, 0.687004, -0.556627, -0.307703, 0.042797, 0.028986, -0.289383, 0.167844, -0.123902, 0.135456, -0.257002, -0.023194, 0.471493, -0.512393, -0.212007, -0.075364, 0.336612, -0.396273, -0.507982, 0.389347, 0.158878, 0.153911, 0.162317, 0.081694, 0.079688, 0.070604, 0.073048, 0.073761, 0.084451, 0.153135, 0.123163, 0.141457, 0.14473]"
O=C(NCc1ccc(F)cc1)Nc1nnc2cccc(Cl)n12,"[-0.55507, 0.678093, -0.462461, -0.004655, 0.037215, -0.099932, -0.229293, 0.295371, -0.16717, -0.230735, -0.115588, -0.543003, 0.387216, -0.309463, -0.311813, 0.275798, -0.180455, -0.04461, -0.220921, 0.237075, -0.066701, -0.129504, 0.303582, 0.091696, 0.088032, 0.120273, 0.14245, 0.141116, 0.114394, 0.338842, 0.14528, 0.122604, 0.152337]"
CN1CCC(NC(=O)CCSc2nnnn2C)=NC1=O,"[-0.213459, -0.19059, -0.001143, -0.279298, 0.505492, -0.436902, 0.596818, -0.520264, -0.272873, -0.104677, -0.027442, 0.165392, -0.295268, -0.067713, -0.162247, 0.134208, -0.24285, -0.568683, 0.637994, -0.573713, 0.115864, 0.099623, 0.095006, 0.060322, 0.082885, 0.134713, 0.132825, 0.286853, 0.120726, 0.127453, 0.135191, 0.112385, 0.132924, 0.148318, 0.132132]"
CCC(C)Oc1ccccc1-c1cc(C(C)N)c(C)o1,"[-0.321112, -0.151537, 0.250505, -0.394516, -0.260493, 0.246733, -0.246145, -0.065328, -0.14447, -0.106673, -0.087994, 0.192223, -0.296575, -0.10691, 0.255941, -0.399721, -0.718924, 0.220545, -0.396601, -0.198091, 0.095839, 0.104543, 0.099893, 0.078857, 0.070756, 0.030267, 0.123609, 0.11666, 0.114915, 0.121883, 0.101933, 0.103732, 0.10829, 0.145039, 0.037832, 0.10691, 0.109378, 0.109898, 0.281838, 0.276026, 0.140716, 0.123429, 0.126899]"
O=C1C(CO)=C[C@H](O)[C@@H]([C@@](O)(CCC=C(C)C)C)C1,"[-0.492432, 0.463908, -0.090259, 0.102628, -0.553113, -0.139286, 0.226929, -0.545593, -0.088792, 0.362711, -0.585354, -0.228388, -0.102769, -0.209658, 0.172844, -0.369468, -0.378634, -0.434798, -0.277859, 0.081144, 0.054511, 0.375776, 0.109176, 0.047286, 0.371195, 0.085428, 0.377591, 0.090114, 0.086047, 0.070081, 0.067239, 0.092718, 0.11444, 0.113517, 0.113069, 0.109599, 0.110616, 0.111425, 0.125272, 0.108715, 0.117638, 0.126598, 0.10819]"
CC(C)(C)OC(=O)N1CCN(c2c(N)cccc2F)CC1,"[-0.420659, 0.458502, -0.439615, -0.435441, -0.362999, 0.653343, -0.590115, -0.226388, -0.055163, -0.043641, -0.179332, -0.077187, 0.253919, -0.644084, -0.254108, -0.049988, -0.292095, 0.245212, -0.157028, -0.050322, -0.035874, 0.122148, 0.12361, 0.120461, 0.119333, 0.12644, 0.131462, 0.128209, 0.124675, 0.12897, 0.07482, 0.076128, 0.094233, 0.053833, 0.279333, 0.328388, 0.117996, 0.105195, 0.134194, 0.062632, 0.069286, 0.099932, 0.081785]"
FC(F)(F)c1cc(/C=C(/C(=O)NC2CC2)C)ccc1,"[-0.246029, 0.760617, -0.256758, -0.256124, -0.12371, -0.135189, 0.131341, -0.195818, 0.0339, 0.535865, -0.582433, -0.44112, 0.142865, -0.259017, -0.270157, -0.3538, -0.129823, -0.078061, -0.098806, 0.122843, 0.120961, 0.316908, 0.064288, 0.122774, 0.119887, 0.121216, 0.114987, 0.11829, 0.123433, 0.133272, 0.112799, 0.113361, 0.117239]"
O=C1N(C(=O)C)c2c(nccc2)N(CC)c2ncccc21,"[-0.492974, 0.521821, -0.271341, 0.632551, -0.505358, -0.481359, 0.048965, 0.254427, -0.341142, 0.092626, -0.158235, -0.085518, -0.222454, 0.055976, -0.363066, 0.328701, -0.356769, 0.124553, -0.179533, -0.016243, -0.19989, 0.165045, 0.158168, 0.146738, 0.09003, 0.125337, 0.136808, 0.074342, 0.069534, 0.106876, 0.098051, 0.098781, 0.093098, 0.126673, 0.12478]"
N#Cc1c(I)ccnc1Cl,"[-0.400085, 0.273701, -0.071256, 0.085256, 0.004781, -0.171326, 0.159741, -0.35126, 0.288099, -0.068477, 0.143159, 0.107668]"
Clc1c(N2C(=O)N(C)OC2CC(=O)OCC)ccc(Cl)c1,"[-0.067084, 0.094855, 0.120244, -0.306293, 0.551266, -0.549088, -0.065485, -0.251213, -0.259894, 0.297345, -0.380244, 0.647542, -0.557259, -0.298596, 0.120825, -0.368083, -0.11533, -0.155502, 0.175776, -0.121663, -0.209855, 0.13447, 0.114976, 0.133359, 0.059574, 0.151423, 0.15963, 0.068552, 0.07002, 0.116878, 0.120783, 0.117259, 0.147622, 0.144673, 0.158515]"
CC(C)(C)C(COC(N)=O)Oc1cnc(N)cn1,"[-0.382258, 0.219234, -0.381393, -0.386874, 0.102336, 0.002692, -0.317444, 0.784498, -0.747724, -0.61897, -0.285888, 0.338031, -0.030883, -0.374423, 0.363169, -0.68947, -0.054367, -0.358288, 0.11041, 0.103382, 0.112315, 0.110505, 0.108492, 0.108239, 0.111741, 0.109102, 0.113465, 0.05809, 0.092775, 0.085231, 0.3364, 0.371748, 0.115617, 0.327573, 0.333325, 0.10961]"
Cn1ncc(Cl)c1CN1CCC(N2CCCNC2=O)CC1,"[-0.242006, 0.193636, -0.330451, -0.086854, -0.025546, -0.096242, 0.028925, -0.082031, -0.179229, -0.019766, -0.208171, 0.138601, -0.255057, -0.011512, -0.178366, 0.041793, -0.463237, 0.613595, -0.6584, -0.202554, -0.019583, 0.113715, 0.112512, 0.133506, 0.138086, 0.068748, 0.088693, 0.07138, 0.042423, 0.081686, 0.086089, 0.064977, 0.076057, 0.055905, 0.0886, 0.096806, 0.048524, 0.072192, 0.318123, 0.096891, 0.077367, 0.061082, 0.049097]"
ClC1(Cl)[C@H](CC(=NOC(=O)c2ccccc2)N)C1,"[-0.117878, 0.220312, -0.121655, -0.05286, -0.230512, 0.436759, -0.356948, -0.169612, 0.541736, -0.512248, -0.081533, -0.084012, -0.104995, -0.071029, -0.106642, -0.077011, -0.682123, -0.31463, 0.116903, 0.115448, 0.118688, 0.108837, 0.108412, 0.104762, 0.109621, 0.111814, 0.344026, 0.340776, 0.151649, 0.153946]"
COc1cc(C=Cc2ccc(OC)c(OC)c2)oc(=O)c1,"[-0.135203, -0.181609, 0.361542, -0.392457, 0.335365, -0.21214, -0.065127, 0.083694, -0.143713, -0.220678, 0.146545, -0.184446, -0.133364, 0.15977, -0.19629, -0.127667, -0.252035, -0.265544, 0.622633, -0.564606, -0.483062, 0.115196, 0.107001, 0.106529, 0.159827, 0.130961, 0.110655, 0.111944, 0.124606, 0.110223, 0.098812, 0.098105, 0.093222, 0.095065, 0.091756, 0.132474, 0.162017]"
O=[N+]([O-])c1cc2c(cc1C(O)P(=O)(O)O)OCO2,"[-0.401454, 0.593006, -0.413404, -0.00386, -0.230931, 0.170592, 0.193262, -0.224551, 0.048336, -0.057937, -0.507383, 1.304672, -0.800934, -0.68809, -0.684522, -0.235052, 0.219594, -0.243141, 0.167918, 0.159767, 0.117534, 0.402987, 0.46415, 0.46529, 0.092354, 0.091799]"
C#CCN(CC#C)C(=O)Cc1ccccc1C(=O)N(CC#C)CC#C,"[-0.372681, 0.00833, 0.005983, -0.18548, 0.0032, 1.8e-05, -0.359055, 0.530531, -0.536787, -0.310442, 0.106922, -0.131945, -0.087621, -0.097104, -0.104102, -0.09359, 0.492754, -0.527801, -0.190466, -2.5e-05, 0.004349, -0.352288, 0.005319, 0.011441, -0.364951, 0.251288, 0.099973, 0.125349, 0.105991, 0.114129, 0.251353, 0.102869, 0.125506, 0.114149, 0.104658, 0.107105, 0.111887, 0.114279, 0.10251, 0.246601, 0.10555, 0.114561, 0.247733]"
O=C(O)c1c(C(F)(F)F)nc2ccc(Br)cn12,"[-0.529213, 0.620659, -0.533254, -0.098576, -0.004291, 0.767448, -0.244853, -0.235121, -0.244831, -0.409102, 0.29443, -0.152816, -0.095566, 0.059681, -0.08334, -0.038737, 0.067519, 0.428985, 0.156978, 0.137911, 0.136091]"
O=C(N=c1sccn1Cc1ccccc1)[C@@H]1COCCO1,"[-0.521017, 0.545719, -0.559667, 0.313428, 0.061803, -0.237789, -0.029534, -0.040958, -0.057516, 0.073971, -0.13501, -0.091164, -0.100919, -0.093306, -0.154427, 0.032001, 0.002843, -0.283926, 0.012056, 0.016412, -0.286957, 0.173855, 0.133163, 0.104136, 0.101744, 0.102296, 0.106462, 0.105254, 0.104942, 0.105199, 0.067104, 0.083074, 0.068203, 0.080017, 0.059448, 0.055621, 0.083438]"
O=C1OC2C3OC3(C)CC/C=C(/C)CC(O)C2C1CNC(=O)C,"[-0.521336, 0.598605, -0.304259, 0.158252, -0.007825, -0.320795, 0.292982, -0.422644, -0.195643, -0.102444, -0.192169, 0.124761, -0.377899, -0.257508, 0.240551, -0.554308, -0.118881, -0.16923, 0.017861, -0.437936, 0.630664, -0.613637, -0.480227, 0.0568, 0.085417, 0.129462, 0.125883, 0.125626, 0.085527, 0.092805, 0.075493, 0.082117, 0.093992, 0.117921, 0.114174, 0.110526, 0.094773, 0.09765, 0.0309, 0.390105, 0.099785, 0.121213, 0.072944, 0.081263, 0.282972, 0.148371, 0.149196, 0.148156]"
CCC(=O)C1(c2cc(F)ccc2OC)CCN(C)CC1,"[-0.305115, -0.211068, 0.447429, -0.457154, 0.011086, -0.015968, -0.260519, 0.276686, -0.170801, -0.215924, -0.205006, 0.187457, -0.183867, -0.134414, -0.198368, -0.02361, -0.181119, -0.22964, -0.019942, -0.183128, 0.1021, 0.10163, 0.103248, 0.11389, 0.095671, 0.131936, 0.141733, 0.123772, 0.099052, 0.096692, 0.114201, 0.08824, 0.082724, 0.073013, 0.040965, 0.073976, 0.096346, 0.097055, 0.072363, 0.04185, 0.086021, 0.096508]"
CCOc1cc(NC(=O)Cc2ccccc2)c(OCC)cc1[N+]#N,"[-0.365477, 0.125142, -0.212458, 0.272861, -0.330927, 0.264903, -0.376987, 0.615391, -0.468924, -0.313876, 0.112474, -0.147835, -0.086127, -0.099145, -0.089832, -0.159177, 0.166841, -0.218421, 0.119683, -0.365056, -0.255657, 0.020934, 0.306673, 0.007755, 0.125261, 0.127792, 0.125317, 0.076235, 0.078456, 0.140025, 0.32005, 0.150218, 0.115842, 0.114749, 0.109689, 0.108896, 0.10572, 0.109277, 0.073085, 0.069142, 0.123343, 0.124498, 0.122013, 0.157633]"
COc1ccc(-c2noc(CC(=O)C(C)C)n2)cc1OC,"[-0.132019, -0.180046, 0.168956, -0.221178, -0.098202, 0.006081, 0.30042, -0.281863, -0.09995, 0.442899, -0.367625, 0.485424, -0.445075, 0.000565, -0.354847, -0.353355, -0.487036, -0.202966, 0.140497, -0.22601, -0.129454, 0.112274, 0.101613, 0.10025, 0.125945, 0.114018, 0.163297, 0.151646, 0.081432, 0.117082, 0.120157, 0.108358, 0.11001, 0.110153, 0.10739, 0.133658, 0.086528, 0.087806, 0.103168]"
FC(F)(F)c1c([N+]([O-])=O)ccc(N2C(=O)NC(C)(C)C2=O)c1,"[-0.241151, 0.767221, -0.242661, -0.246737, -0.12301, 0.043487, 0.572446, -0.389168, -0.358969, -0.082552, -0.146335, 0.250345, -0.281808, 0.652259, -0.54636, -0.500567, 0.259284, -0.406839, -0.407746, 0.478407, -0.459222, -0.16164, 0.140695, 0.145767, 0.343053, 0.129503, 0.134119, 0.133955, 0.134614, 0.133958, 0.128816, 0.146837]"
Cc1ccncc1NS(=O)(=O)c1ccccc1C#CCN,"[-0.37688, 0.132718, -0.205996, 0.089869, -0.346545, 0.032351, 0.110512, -0.564668, 1.18272, -0.56425, -0.592527, -0.160302, -0.062878, -0.088274, -0.051013, -0.12199, 0.160118, -0.190142, -0.064322, 0.096494, -0.668362, 0.126755, 0.135012, 0.124778, 0.122584, 0.087755, 0.090106, 0.324323, 0.124425, 0.119077, 0.118713, 0.128707, 0.092622, 0.085089, 0.290443, 0.282978]"
CCCNC(=O)CCNC(=O)N1CCn2c1nc1ccccc21,"[-0.324625, -0.102764, 0.034537, -0.433683, 0.565666, -0.600894, -0.287863, 0.065413, -0.440246, 0.635212, -0.569851, -0.26418, -0.014646, -0.017203, -0.131182, 0.397359, -0.529024, 0.154674, -0.165571, -0.123582, -0.110425, -0.191062, 0.095123, 0.096539, 0.098603, 0.101338, 0.072212, 0.068469, 0.076777, 0.056817, 0.271093, 0.119612, 0.112015, 0.075433, 0.087585, 0.294921, 0.094396, 0.094263, 0.091929, 0.09249, 0.122777, 0.105115, 0.104256, 0.122176]"
FC(F)(F)C1(O)N(C(=O)C2CC2)N=C(C2CCCCC2)C1,"[-0.232227, 0.655161, -0.22271, -0.23586, 0.265905, -0.546742, -0.138936, 0.519139, -0.537201, -0.140501, -0.197158, -0.204893, -0.286716, 0.230823, -0.036715, -0.151156, -0.121958, -0.124459, -0.122731, -0.150132, -0.292172, 0.396616, 0.107065, 0.121343, 0.121897, 0.121788, 0.121864, 0.076331, 0.077495, 0.077698, 0.069675, 0.069651, 0.065439, 0.067438, 0.069225, 0.06953, 0.077969, 0.075913, 0.152257, 0.132042]"
COC(=O)C1C(CN)CCN1C(=O)OC(C)(C)C,"[-0.127715, -0.235324, 0.55911, -0.543755, -0.022052, -0.02702, 0.034139, -0.679805, -0.177316, -0.006991, -0.22903, 0.666897, -0.597005, -0.357554, 0.457234, -0.424866, -0.438468, -0.437564, 0.10331, 0.108626, 0.111016, 0.086725, 0.065067, 0.064235, 0.064096, 0.280638, 0.275275, 0.088605, 0.086856, 0.062572, 0.081147, 0.120956, 0.120408, 0.120863, 0.128408, 0.120518, 0.121977, 0.122677, 0.128105, 0.125005]"
COc1ccc(F)c2c1C(=O)N(CC(=O)O)CC2,"[-0.129576, -0.248036, 0.238211, -0.189272, -0.188559, 0.221472, -0.155401, -0.000841, -0.170824, 0.496696, -0.524138, -0.172984, -0.184489, 0.676659, -0.537816, -0.554487, -0.018681, -0.186338, 0.081508, 0.09473, 0.103945, 0.138112, 0.142982, 0.135416, 0.129064, 0.424942, 0.094026, 0.069127, 0.106594, 0.107958]"
ClCS(=O)(=O)Oc1nn(C)cc1C(=O)NC(C)C,"[-0.065385, -0.246854, 1.230965, -0.535956, -0.535296, -0.332975, 0.378262, -0.432003, 0.242298, -0.253317, -0.091969, -0.273677, 0.560056, -0.56969, -0.456471, 0.264849, -0.395981, -0.391339, 0.182834, 0.182519, 0.131888, 0.129304, 0.129098, 0.137614, 0.280528, 0.052827, 0.114862, 0.108576, 0.113961, 0.119704, 0.110597, 0.110172]"
COc1cc(C(=O)Nc2cc(=O)n(-c3ccccc3)[nH]2)on1,"[-0.131895, -0.181297, 0.36326, -0.297544, 0.090405, 0.515904, -0.466427, -0.411877, 0.396068, -0.453676, 0.512314, -0.521839, -0.113445, 0.171717, -0.191999, -0.083268, -0.123239, -0.084006, -0.176908, -0.324449, -0.05092, -0.328167, 0.109419, 0.108735, 0.118042, 0.193686, 0.326255, 0.191702, 0.107942, 0.105342, 0.10114, 0.107292, 0.126205, 0.295525]"
[O-][N+](=O)C12c3c(cccc3)C(c3c1cccc3)C1C(=O)NC(=O)C21,"[-0.356709, 0.56606, -0.347816, 0.074828, -0.011072, 0.048282, -0.13698, -0.092937, -0.089439, -0.127307, -0.050048, 0.044204, -0.014146, -0.121806, -0.097059, -0.090486, -0.143436, -0.135915, 0.578336, -0.49937, -0.514388, 0.585902, -0.479025, -0.193922, 0.119153, 0.108874, 0.112841, 0.116593, 0.10577, 0.11916, 0.109815, 0.108286, 0.118659, 0.111293, 0.357115, 0.116689]"
COc1cccc2ccn(CCC(=O)N3CCCC(C(=O)O)C3)c12,"[-0.1248, -0.194981, 0.181135, -0.275856, -0.104148, -0.178427, 0.037246, -0.283798, -0.05221, 0.002102, -0.014343, -0.288454, 0.50998, -0.569404, -0.160826, -0.022719, -0.145797, -0.129817, -0.158575, 0.656101, -0.525724, -0.553193, -0.048813, -0.006758, 0.097279, 0.105226, 0.092823, 0.117354, 0.100917, 0.109064, 0.133637, 0.12019, 0.088488, 0.086074, 0.125213, 0.104522, 0.07383, 0.065566, 0.081232, 0.094051, 0.077503, 0.087455, 0.1033, 0.416737, 0.085921, 0.085696]"
COc1ccc(NS(=O)(=O)c2c(Cl)ccnc2Cl)cn1,"[-0.125786, -0.235487, 0.390881, -0.235312, -0.126255, 0.188397, -0.544287, 1.19824, -0.549212, -0.565782, -0.26963, 0.213535, -0.051617, -0.210688, 0.165842, -0.355851, 0.318557, -0.061457, -0.000485, -0.406153, 0.096023, 0.105105, 0.098224, 0.142006, 0.126559, 0.320004, 0.155462, 0.110026, 0.109142]"
CCCN1c2cccc(N3CCNCC3)c2OCS1(=O)=O,"[-0.329585, -0.098945, 0.000203, -0.285018, 0.118966, -0.228023, -0.072133, -0.242188, 0.108137, -0.157445, -0.050805, -0.013913, -0.436804, 0.002273, -0.05167, 0.027114, -0.184862, -0.135335, 1.1332, -0.554056, -0.579914, 0.100603, 0.107357, 0.100928, 0.075817, 0.075189, 0.079049, 0.089729, 0.111353, 0.107602, 0.11242, 0.056347, 0.07152, 0.079376, 0.066726, 0.238887, 0.05163, 0.066101, 0.085832, 0.054462, 0.160166, 0.139707]"
CCN(CC)C(=O)N1CCCC(c2nccn2C(C)C)C1,"[-0.35616, 0.036097, -0.259317, 0.039732, -0.359218, 0.574572, -0.586645, -0.246849, -0.00931, -0.14024, -0.143709, -0.064252, 0.242833, -0.452705, -0.05632, -0.144712, -0.056004, 0.209418, -0.386777, -0.388642, -0.035192, 0.112651, 0.110513, 0.101882, 0.060021, 0.070218, 0.075008, 0.058072, 0.111599, 0.103826, 0.107679, 0.060958, 0.068605, 0.079303, 0.085538, 0.081827, 0.072774, 0.076387, 0.114281, 0.124157, 0.054248, 0.120451, 0.117259, 0.11654, 0.116772, 0.122774, 0.116439, 0.075544, 0.068071]"
O=C1c2ccccc2C2c3ccccc3C(CO)CN12,"[-0.546496, 0.468286, -0.084362, -0.081342, -0.105926, -0.081249, -0.131744, 0.038912, 0.056771, 0.011806, -0.134529, -0.099935, -0.098549, -0.147469, 0.034447, -0.05437, 0.092187, -0.548865, -0.033347, -0.214895, 0.117428, 0.110468, 0.107598, 0.114511, 0.078373, 0.096334, 0.105934, 0.105386, 0.102876, 0.082847, 0.051621, 0.049189, 0.382338, 0.080513, 0.075254]"
COc1cccc(C(c2ccccc2)C(CO)CO)c1,"[-0.131778, -0.218371, 0.273128, -0.254318, -0.062546, -0.187928, 0.111814, -0.079135, 0.083904, -0.145316, -0.09116, -0.109646, -0.093722, -0.153739, -0.098632, 0.093893, -0.551739, 0.087305, -0.536949, -0.278417, 0.095797, 0.095173, 0.10848, 0.115288, 0.106494, 0.10365, 0.062558, 0.103237, 0.103685, 0.099555, 0.102455, 0.102734, 0.068562, 0.037374, 0.06398, 0.365086, 0.065488, 0.046432, 0.368813, 0.128508]"
CC(=O)Nn1cnc2c(c1=O)C1(CCCC1)Cc1ccccc1-2,"[-0.485344, 0.633945, -0.538317, -0.387692, -0.00142, 0.190186, -0.413163, 0.216411, -0.192798, 0.439396, -0.51193, 0.156157, -0.197747, -0.11859, -0.117354, -0.174075, -0.228685, 0.091322, -0.159711, -0.078586, -0.114186, -0.104515, -0.021273, 0.1639, 0.154385, 0.162901, 0.30994, 0.112701, 0.076209, 0.095486, 0.068853, 0.056557, 0.063558, 0.068605, 0.078244, 0.075689, 0.102744, 0.095743, 0.113261, 0.104336, 0.109816, 0.105044]"
[O-][N+](=O)c1c2oc(-c3ccc([N+]([O-])=O)cc3)cc(=O)c2cc(O)c1,"[-0.371097, 0.594246, -0.383748, -0.013611, 0.198058, -0.168969, 0.273546, 0.032529, -0.098521, -0.109151, 0.062717, 0.576652, -0.385811, -0.383713, -0.10633, -0.092626, -0.356294, 0.45026, -0.494881, -0.093405, -0.202281, 0.32617, -0.490203, -0.196513, 0.127365, 0.136623, 0.139114, 0.132883, 0.165777, 0.147126, 0.418991, 0.165097]"
Cc1c(C2CC(=O)Nc3c2c(C2CC2)nn3C)sc2ccccc12,"[-0.3526, 0.039985, -0.046882, 0.057982, -0.296482, 0.608752, -0.573131, -0.418749, 0.197803, -0.224271, 0.144393, -0.047804, -0.218996, -0.22075, -0.402329, 0.120545, -0.23698, -0.01866, 0.017889, -0.13811, -0.101833, -0.115187, -0.13181, 0.005966, 0.122916, 0.117245, 0.119122, 0.078563, 0.134778, 0.124488, 0.325927, 0.08634, 0.110222, 0.110221, 0.107839, 0.110996, 0.115997, 0.111952, 0.140092, 0.117959, 0.1063, 0.104973, 0.10533]"
NC1=Nc2nc3ccccc3n2C2(CCOCC2)N1,"[-0.690753, 0.623658, -0.609189, 0.476058, -0.525831, 0.156597, -0.167902, -0.125493, -0.113209, -0.195579, 0.107982, -0.245058, 0.404711, -0.282267, 0.071613, -0.296316, 0.071438, -0.267619, -0.523002, 0.346403, 0.341246, 0.121529, 0.10231, 0.101955, 0.095226, 0.118921, 0.104702, 0.077128, 0.050802, 0.047709, 0.075257, 0.106522, 0.117238, 0.323215]"
Cc1ncc(C(=O)n2cnc3ccccc23)c(Cl)n1,"[-0.441455, 0.508194, -0.406443, 0.165814, -0.210622, 0.527712, -0.455252, -0.165611, 0.151983, -0.391119, 0.146468, -0.149775, -0.104978, -0.088133, -0.167289, 0.107306, 0.310923, -0.062618, -0.433109, 0.146825, 0.155425, 0.147698, 0.11452, 0.118476, 0.127114, 0.109834, 0.107786, 0.130326]"
CC1(C)CC(NC(=O)C(C#N)=NOCC#N)=NO1,"[-0.427915, 0.386083, -0.426591, -0.316594, 0.338984, -0.40542, 0.504333, -0.468809, 0.05044, 0.270329, -0.351535, -0.117556, -0.080344, 0.001642, 0.304212, -0.401656, -0.264237, -0.184653, 0.129908, 0.125877, 0.123785, 0.123472, 0.125988, 0.128911, 0.128162, 0.12667, 0.309844, 0.133008, 0.133661]"
CCCC(Nc1ncccn1)n1nnc2ccccc12,"[-0.321835, -0.068063, -0.20615, 0.234253, -0.466613, 0.531167, -0.441543, 0.164115, -0.251173, 0.163593, -0.46244, 0.00051, -0.095055, -0.273462, 0.106324, -0.134618, -0.113007, -0.08309, -0.158264, 0.077856, 0.099069, 0.10318, 0.098671, 0.069043, 0.068821, 0.10182, 0.093401, 0.076096, 0.307024, 0.090856, 0.130229, 0.097815, 0.126036, 0.107721, 0.109554, 0.11816]"
O=S(=O)(O)c1cc(Br)sc1Br,"[-0.583581, 1.290376, -0.588714, -0.635373, -0.153476, -0.142564, 0.013683, -0.016768, 0.15457, 0.014593, 0.018593, 0.467485, 0.161177]"
Cn1cncc1CC1COC(=O)C1C(O)c1ccccc1,"[-0.225525, 0.026809, 0.061721, -0.418127, -0.118217, 0.081276, -0.205459, 0.003511, 0.022454, -0.284971, 0.604385, -0.533675, -0.229963, 0.211408, -0.545615, 0.023074, -0.14131, -0.084983, -0.10288, -0.086491, -0.142021, 0.111795, 0.114394, 0.129544, 0.1126, 0.115876, 0.086241, 0.092232, 0.076145, 0.086452, 0.076281, 0.11502, 0.062238, 0.375899, 0.106598, 0.104261, 0.105321, 0.10672, 0.106982]"
Cc1ccc(S(=O)(=O)NC2C3OCC(O3)C(O)C2O)cc1,"[-0.383604, 0.186179, -0.154742, -0.074077, -0.124541, 1.165497, -0.583253, -0.582146, -0.559191, 0.026295, 0.29058, -0.317414, -0.002897, 0.096344, -0.343205, 0.11268, -0.552829, 0.164718, -0.538088, -0.072221, -0.155485, 0.123123, 0.123233, 0.127298, 0.119136, 0.118898, 0.315424, 0.07584, 0.067364, 0.069784, 0.074562, 0.078812, 0.053157, 0.389513, 0.043108, 0.379703, 0.122248, 0.120196]"
Cc1noc(C=CN(C)C)c1S(=O)(=O)N1CCc2ccccc21,"[-0.389042, 0.286716, -0.29425, -0.081019, 0.300494, -0.363449, 0.069756, 0.030545, -0.236769, -0.224734, -0.392415, 1.164469, -0.563553, -0.550758, -0.316181, 0.012491, -0.171442, 0.024319, -0.147484, -0.140423, -0.093573, -0.209088, 0.162179, 0.14311, 0.140429, 0.144933, 0.12944, 0.104751, 0.110403, 0.122815, 0.10544, 0.114284, 0.10937, 0.122683, 0.075799, 0.068018, 0.096084, 0.098064, 0.110382, 0.099827, 0.103848, 0.123532]"
CCC1CC2=c3ccccc3=NC2C(c2c(O)[nH]c(=O)[nH]c2=O)N1,"[-0.322062, -0.13055, 0.164431, -0.223142, 0.076375, -0.068441, -0.103432, -0.123285, -0.061888, -0.177889, 0.2424, -0.475874, 0.038643, 0.157155, -0.34514, 0.490324, -0.463278, -0.493524, 0.71156, -0.611646, -0.502604, 0.566728, -0.542484, -0.46981, 0.099481, 0.10238, 0.098957, 0.079791, 0.075992, 0.023369, 0.094335, 0.108515, 0.105092, 0.106157, 0.106872, 0.118782, 0.113237, 0.04657, 0.42424, 0.360657, 0.358141, 0.244863]"
O(C(OCC)n1c2nc(N(C)C)cc(N)c2c2c1cccc2)CC,"[-0.331399, 0.446297, -0.357758, 0.133756, -0.359447, -0.226071, 0.320277, -0.510063, 0.351977, -0.101685, -0.215909, -0.213882, -0.439127, 0.348396, -0.644523, -0.24178, 0.005552, 0.147248, -0.19071, -0.111859, -0.132742, -0.150705, 0.120504, -0.362081, 0.038164, 0.04754, 0.049402, 0.111731, 0.114633, 0.109141, 0.099954, 0.088694, 0.112619, 0.103389, 0.087527, 0.099991, 0.129376, 0.330126, 0.33609, 0.110498, 0.102232, 0.098909, 0.099916, 0.051424, 0.0513, 0.113428, 0.113326, 0.116326]"
CC1CNCC(c2cccc(Br)c2)N1C,"[-0.380143, 0.146435, -0.038542, -0.430803, -0.043196, 0.050979, 0.079489, -0.145696, -0.069404, -0.157091, 0.125863, -0.154797, -0.20581, -0.220905, -0.219108, 0.110455, 0.115738, 0.116323, 0.039182, 0.056224, 0.055268, 0.240229, 0.068055, 0.084071, 0.044596, 0.106945, 0.107811, 0.121587, 0.122857, 0.102684, 0.073259, 0.097445]"
[n+]1(C[n+]2ccc(C(C)(C)C)cc2)ccc(C(C)(C)C)cc1,"[0.059899, -0.00153, 0.058145, 0.062886, -0.14548, 0.164082, 0.2218, -0.386017, -0.394912, -0.387998, -0.139194, 0.056471, 0.05248, -0.139204, 0.165181, 0.219971, -0.384319, -0.387572, -0.396613, -0.146307, 0.068717, 0.1524, 0.15236, 0.145809, 0.159639, 0.123621, 0.137082, 0.118153, 0.120359, 0.120196, 0.135217, 0.116782, 0.137154, 0.121861, 0.159341, 0.143408, 0.145963, 0.15911, 0.137039, 0.117866, 0.123562, 0.122318, 0.117336, 0.136248, 0.135651, 0.120314, 0.120779, 0.160515, 0.139434]"
CCCn1c(=O)c2oc(C)cc2n(-c2ccccc2C)c1=O,"[-0.324791, -0.097959, -0.008356, -0.231179, 0.447313, -0.527504, -0.061132, -0.151758, 0.337418, -0.420483, -0.358313, 0.147711, -0.193366, 0.121705, -0.150276, -0.097333, -0.089681, -0.156661, 0.098846, -0.365904, 0.578435, -0.563904, 0.102872, 0.10291, 0.102502, 0.075667, 0.075263, 0.086241, 0.087066, 0.146821, 0.147989, 0.146806, 0.16968, 0.128366, 0.109945, 0.107903, 0.11162, 0.125607, 0.126673, 0.113239]"
C[S+](O)CCC(C(=O)O)N1C(=O)c2ccccc2C1=O,"[-0.486666, 0.767068, -0.508261, -0.271801, -0.162569, 0.013658, 0.636093, -0.507805, -0.530358, -0.287956, 0.503934, -0.471901, -0.070012, -0.06766, -0.069798, -0.067381, -0.062893, -0.073192, 0.504513, -0.459092, 0.199836, 0.207506, 0.203187, 0.457274, 0.168793, 0.158483, 0.113527, 0.135554, 0.096785, 0.436285, 0.128377, 0.120094, 0.120794, 0.125584]"
S=C1S/C(=C(/C/C(=C2/SC(=S)NC2=O)C)C)C(=O)N1,"[-0.358456, 0.234159, 0.028532, -0.209817, 0.24138, -0.258868, 0.244941, -0.210584, 0.027982, 0.235172, -0.358455, -0.367237, 0.559043, -0.493655, -0.395954, -0.396176, 0.558483, -0.492964, -0.367613, 0.125221, 0.125109, 0.347456, 0.138282, 0.142757, 0.135324, 0.13579, 0.14268, 0.138356, 0.349111]"
COc1ccc(OC)c(C2(CN)CC(C(C)C)C2)c1,"[-0.128429, -0.223898, 0.235419, -0.234417, -0.21855, 0.180648, -0.1885, -0.132321, -0.019916, 0.100979, 0.016019, -0.680307, -0.229935, 0.01125, 0.10144, -0.359494, -0.369422, -0.234354, -0.247488, 0.105722, 0.0917, 0.091172, 0.116897, 0.114122, 0.106035, 0.09206, 0.092389, 0.062862, 0.062804, 0.272912, 0.274468, 0.082314, 0.08248, 0.045169, 0.039166, 0.100779, 0.100457, 0.101419, 0.099626, 0.104947, 0.097263, 0.081302, 0.08085, 0.122364]"
CC(C)Cc1nc2sc3c(c2c(=O)n1N)CC(C(C)C)OC3,"[-0.360844, 0.145051, -0.364983, -0.264324, 0.344277, -0.438668, 0.172178, 0.022341, -0.076873, 0.066324, -0.208403, 0.470749, -0.52604, -0.013778, -0.528059, -0.230117, 0.160804, 0.066659, -0.363063, -0.361269, -0.295271, 0.048734, 0.100851, 0.106726, 0.101682, 0.047347, 0.101407, 0.106801, 0.102242, 0.114145, 0.096208, 0.291003, 0.298015, 0.106817, 0.103392, 0.034923, 0.05653, 0.105999, 0.10552, 0.105243, 0.101669, 0.102215, 0.09953, 0.086268, 0.060046]"
O=C(Nc1ccccc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1,"[-0.612888, 0.715478, -0.46013, 0.254472, -0.196923, -0.077427, -0.129379, -0.077402, -0.208534, -0.306675, 0.12453, -0.018144, -0.182206, -0.030614, -0.243965, -0.026538, -0.180611, 0.065438, -0.215255, 0.067738, -0.095093, -0.145584, 0.077659, -0.352237, 0.036262, 0.326226, 0.100843, 0.105799, 0.104223, 0.105869, 0.121698, 0.06119, 0.070976, 0.077285, 0.079799, 0.068445, 0.069461, 0.069995, 0.061986, 0.073535, 0.079635, 0.062388, 0.087667, 0.095845, 0.108398, 0.116493, 0.08158, 0.088689]"
Cc1cn(C2OC(CO)C(O)C2(O)F)c(=O)[nH]c1=O,"[-0.341526, -0.076988, 0.029421, -0.204801, 0.157674, -0.314407, 0.100067, 0.044443, -0.536165, 0.074114, -0.530242, 0.421258, -0.592189, -0.216671, 0.648194, -0.595236, -0.477522, 0.539577, -0.537936, 0.121018, 0.120864, 0.123914, 0.12044, 0.095821, 0.07693, 0.059576, 0.082295, 0.369703, 0.086343, 0.391235, 0.415336, 0.345457]"
O=C(NC1C=Nc2ccc(Cl)cc2NC1=O)c1ccccc1Cl,"[-0.535324, 0.546337, -0.445476, 0.010675, 0.115282, -0.329843, 0.115506, -0.116541, -0.166599, 0.170807, -0.128396, -0.254504, 0.174007, -0.40896, 0.53123, -0.534424, -0.100044, -0.084075, -0.097576, -0.067388, -0.155703, 0.130953, -0.115378, 0.311499, 0.118411, 0.094089, 0.129297, 0.133214, 0.1464, 0.33734, 0.120404, 0.10954, 0.115611, 0.12963]"
CCn1c(N)c2c(=O)n(CC)c3c(c2c(C#N)c1=O)CCC3,"[-0.357846, 0.029859, -0.169037, 0.439988, -0.614975, -0.30635, 0.47489, -0.561841, -0.120717, 0.029463, -0.357079, 0.174466, -0.088737, 0.119774, -0.247686, 0.314369, -0.503848, 0.472506, -0.545975, -0.142136, -0.101524, -0.192664, 0.124534, 0.122314, 0.106546, 0.07394, 0.103453, 0.338837, 0.349039, 0.088122, 0.076616, 0.117157, 0.120429, 0.108212, 0.087175, 0.088057, 0.076919, 0.076462, 0.097754, 0.099533]"
Clc1ccc(N2C(=S)SCC23COC(=O)C3)cc1,"[-0.127812, 0.161526, -0.131775, -0.132346, 0.158971, -0.174225, 0.199364, -0.42294, -0.021148, -0.2257, 0.242368, -0.015585, -0.27549, 0.62703, -0.522217, -0.379656, -0.130421, -0.137749, 0.133915, 0.128593, 0.140898, 0.123332, 0.098263, 0.095682, 0.163369, 0.157682, 0.132856, 0.133213]"
CC1(C)CCCC2(C)C3Cc4occc4C(C(=O)O)C3C(O)C(O)C12,"[-0.384108, 0.211966, -0.391035, -0.175787, -0.121199, -0.177043, 0.144948, -0.394895, -0.03568, -0.228395, 0.184077, -0.165805, 0.006146, -0.251763, -0.056349, -0.145249, 0.69055, -0.569889, -0.580119, -0.066511, 0.15152, -0.527401, 0.168822, -0.545078, -0.12736, 0.10211, 0.109141, 0.103757, 0.099701, 0.093638, 0.100273, 0.070578, 0.070013, 0.067771, 0.069509, 0.073782, 0.06919, 0.110461, 0.113078, 0.09984, 0.073301, 0.106684, 0.095041, 0.113244, 0.147285, 0.104772, 0.414599, 0.074821, 0.042653, 0.37826, 0.043112, 0.368737, 0.070288]"
[O-][N+](=O)CC(OCn1c(C=NO)[n+](CC)cc1)(C)C,"[-0.390094, 0.634341, -0.374264, -0.232512, 0.390822, -0.318529, 0.155342, -0.030758, 0.207472, -0.07219, -0.053715, -0.334196, 0.03101, 0.016586, -0.358311, -0.07791, -0.052795, -0.442634, -0.452145, 0.155875, 0.139196, 0.103157, 0.086772, 0.143453, 0.403758, 0.111185, 0.094928, 0.11888, 0.138758, 0.124134, 0.173832, 0.166157, 0.148216, 0.129075, 0.106539, 0.144771, 0.128423, 0.137371]"
S(c1cc(OC)ccc1)c1oc2nc(N)nc(N)c2c1C,"[-0.086033, 0.098139, -0.269704, 0.275981, -0.215631, -0.130056, -0.263763, -0.045789, -0.187552, 0.056969, -0.212326, 0.426552, -0.591795, 0.6226, -0.697599, -0.608887, 0.493329, -0.648825, -0.307822, 0.078435, -0.346805, 0.138928, 0.109371, 0.096044, 0.095024, 0.119904, 0.10656, 0.111194, 0.361084, 0.359783, 0.341179, 0.346794, 0.1222, 0.126148, 0.126367]"
P(=O)(OC)(OC)C/C=C1\OC(=O)C(OC)=C1OC,"[1.224326, -0.778936, -0.383012, -0.102022, -0.386927, -0.102036, -0.40718, -0.122205, 0.136768, -0.267328, 0.510189, -0.482892, -0.055783, -0.151502, -0.136828, 0.091532, -0.141125, -0.129308, 0.091633, 0.11235, 0.100561, 0.0961, 0.097096, 0.112275, 0.142654, 0.171492, 0.117555, 0.104654, 0.106601, 0.105096, 0.108599, 0.109298, 0.108303]"
Cc1nonc1C(=O)NC1CCC1NC1CCCCCC1,"[-0.386178, 0.214051, -0.22916, 0.07238, -0.179525, -0.003384, 0.543084, -0.553672, -0.428503, 0.116881, -0.179185, -0.184243, 0.106089, -0.484334, 0.167807, -0.171287, -0.108178, -0.126059, -0.114872, -0.109274, -0.191773, 0.150103, 0.153965, 0.144577, 0.318842, 0.060938, 0.093279, 0.094208, 0.094012, 0.083769, 0.02657, 0.203138, 0.038293, 0.076355, 0.06944, 0.070997, 0.052568, 0.062018, 0.060025, 0.057697, 0.062477, 0.0562, 0.062944, 0.064361, 0.072561]"
O=c1c(NC2CCCC2)nc2ccncc2n1Cc1ccccc1,"[-0.52183, 0.388905, 0.276427, -0.362915, 0.177378, -0.183988, -0.119724, -0.113256, -0.177257, -0.442109, 0.191158, -0.214943, 0.074972, -0.346073, 0.012884, 0.038016, -0.091818, -0.066697, 0.071167, -0.140799, -0.091069, -0.101623, -0.089073, -0.15007, 0.294151, 0.052924, 0.084501, 0.083578, 0.064454, 0.070095, 0.065744, 0.064214, 0.077896, 0.081684, 0.132097, 0.085572, 0.082438, 0.111133, 0.096996, 0.110351, 0.106198, 0.102656, 0.105975, 0.109677]"
CNc1nc(I)ccc1OC1CC1,"[-0.171293, -0.332999, 0.29972, -0.435036, 0.205485, -0.143487, -0.199304, -0.164322, 0.123425, -0.214262, 0.157421, -0.261239, -0.272488, 0.092995, 0.10042, 0.089781, 0.287906, 0.131281, 0.132364, 0.068922, 0.13146, 0.119048, 0.130452, 0.123749]"
CC(C)n1cc(Br)c2c(Cl)ncnc12,"[-0.391033, 0.217182, -0.391218, -0.054683, -0.077191, 0.005546, -0.086173, -0.174637, 0.321073, -0.095664, -0.431727, 0.26785, -0.430727, 0.300458, 0.121103, 0.116862, 0.125795, 0.065467, 0.125495, 0.116682, 0.12188, 0.140219, 0.087441]"
Cc1nc(C)c(C(=O)NC(Cn2nnc3ccccc23)C(C)C)o1,"[-0.446347, 0.48403, -0.50256, 0.242049, -0.384592, -0.053133, 0.5084, -0.54243, -0.445275, 0.110975, -0.099443, 0.077806, -0.103564, -0.268685, 0.100087, -0.130415, -0.109742, -0.078951, -0.172443, 0.063037, 0.07438, -0.367978, -0.361805, -0.214677, 0.155694, 0.154826, 0.158104, 0.136329, 0.136066, 0.135978, 0.292091, 0.071746, 0.103225, 0.103731, 0.129347, 0.110794, 0.111143, 0.12242, 0.06043, 0.105389, 0.095954, 0.117413, 0.112061, 0.109509, 0.099027]"
S(=O)(=O)(NCc1ccccc1)c1cc(/C=C/C(=O)NO)ccc1,"[1.161954, -0.579038, -0.574012, -0.53907, 0.003618, 0.081667, -0.141938, -0.093916, -0.106976, -0.091678, -0.157061, -0.099903, -0.115674, 0.097669, -0.035681, -0.253599, 0.54643, -0.551812, -0.2683, -0.394296, -0.105425, -0.080874, -0.082899, 0.312849, 0.070568, 0.085819, 0.101917, 0.104943, 0.102118, 0.104256, 0.107317, 0.126975, 0.121953, 0.123713, 0.289088, 0.369084, 0.11602, 0.119363, 0.124831]"
CC(C)CC(CN)c1ccc2c(c1)CCCS2(=O)=O,"[-0.364915, 0.126683, -0.366293, -0.195863, -0.043804, 0.04655, -0.70377, 0.106095, -0.145466, -0.074974, -0.174314, 0.123236, -0.204143, -0.184693, -0.102337, -0.304587, 1.128189, -0.643464, -0.647198, 0.104568, 0.105138, 0.098592, 0.038965, 0.100207, 0.101819, 0.10379, 0.074027, 0.082688, 0.066606, 0.043341, 0.055604, 0.279776, 0.290507, 0.122378, 0.117271, 0.123739, 0.106021, 0.103789, 0.106197, 0.086913, 0.15057, 0.162563]"
CC(C)C1C(=O)Nc2ccc(S(=O)(=O)NC3CCCC3)cc21,"[-0.373521, 0.133001, -0.374849, -0.171192, 0.560742, -0.524458, -0.432368, 0.212735, -0.196187, -0.067971, -0.139953, 1.164478, -0.580015, -0.593371, -0.592788, 0.203746, -0.193563, -0.118421, -0.114676, -0.17398, -0.111928, -0.008187, 0.104182, 0.108487, 0.111916, 0.052676, 0.102566, 0.116008, 0.110895, 0.123308, 0.348279, 0.131746, 0.122642, 0.306907, 0.047839, 0.081125, 0.081119, 0.067422, 0.065304, 0.063367, 0.062635, 0.080491, 0.074793, 0.129018]"
Cc1cc(Cl)cc2c1NCC(c1cccs1)C2,"[-0.35938, 0.073741, -0.22997, 0.133688, -0.166583, -0.22629, 0.031898, 0.109141, -0.388907, -0.013669, -0.004885, 0.006288, -0.192264, -0.11622, -0.202107, 0.037128, -0.187587, 0.125648, 0.114508, 0.113213, 0.124439, 0.13184, 0.273614, 0.06011, 0.077298, 0.084971, 0.12969, 0.124128, 0.151105, 0.087588, 0.097828]"
Brc1cccc(C2CCc3conc3N2)c1,"[-0.136947, 0.124111, -0.150843, -0.067354, -0.154216, 0.06614, 0.129714, -0.175752, -0.124044, -0.093352, -0.021335, -0.052739, -0.368409, 0.287115, -0.406376, -0.188102, 0.124008, 0.112683, 0.111721, 0.049689, 0.093275, 0.097131, 0.094654, 0.085765, 0.142736, 0.298336, 0.122392]"
Cc1nc(C(O)(C(=O)O)C(F)(F)F)sc1C,"[-0.378996, 0.211891, -0.376041, 0.086666, -0.00029, -0.485038, 0.612572, -0.511799, -0.504739, 0.717614, -0.217488, -0.231288, -0.236521, 0.043204, 0.008131, -0.346975, 0.126667, 0.124082, 0.135942, 0.392608, 0.435278, 0.129378, 0.131612, 0.13353]"
Clc1cc2c(cc1)NS(=O)(=O)NC2(C#CCC)C1CC1,"[-0.146744, 0.129241, -0.17245, -0.064163, 0.22985, -0.181052, -0.138476, -0.546207, 1.336117, -0.586288, -0.584431, -0.600608, 0.310607, -0.226026, -0.036488, -0.035282, -0.319995, -0.074716, -0.228996, -0.217684, 0.12553, 0.126905, 0.129611, 0.357156, 0.340284, 0.095, 0.095754, 0.106132, 0.104232, 0.106674, 0.100198, 0.1148, 0.119673, 0.112638, 0.119205]"
COc1ccc(CC2C3=C(CCCC3)CCN2C)cc1,"[-0.12808, -0.223507, 0.252018, -0.219195, -0.129303, 0.083363, -0.224323, 0.09382, -0.031513, 0.034774, -0.157069, -0.119169, -0.118011, -0.157956, -0.188527, -0.023137, -0.222001, -0.220443, -0.114965, -0.239638, 0.10795, 0.092415, 0.093154, 0.126067, 0.11065, 0.085177, 0.08601, 0.054515, 0.070744, 0.071767, 0.066979, 0.061647, 0.063324, 0.06623, 0.072212, 0.066673, 0.072619, 0.083692, 0.058447, 0.064959, 0.071249, 0.093566, 0.09531, 0.102241, 0.115265]"
Cc1cccc(C)c1N1CCN(CCN)S1(=O)=O,"[-0.375992, 0.104824, -0.172708, -0.086507, -0.171477, 0.107976, -0.368566, 0.048671, -0.31051, -0.034832, -0.049336, -0.293808, -0.068665, 0.051687, -0.689952, 1.182191, -0.565357, -0.566717, 0.122546, 0.129714, 0.11041, 0.108827, 0.105244, 0.10779, 0.118062, 0.12409, 0.117263, 0.070941, 0.101148, 0.107503, 0.077354, 0.06449, 0.091923, 0.06974, 0.060202, 0.28341, 0.288424]"
CC1(C)C(=O)OC(n2cc(F)c(=O)[nH]c2=O)C1=O,"[-0.360514, -0.006277, -0.358687, 0.555617, -0.466432, -0.30292, 0.157306, -0.159425, -0.052301, 0.075096, -0.11067, 0.496005, -0.507803, -0.462896, 0.642167, -0.57051, 0.374076, -0.372635, 0.118655, 0.138518, 0.137553, 0.136328, 0.130867, 0.137253, 0.121077, 0.140865, 0.369687]"
Cc1ccc(NC(=O)NC(C)c2nnc(C(C)C)o2)cc1C#N,"[-0.37967, 0.124608, -0.137494, -0.162209, 0.254339, -0.45838, 0.679444, -0.574032, -0.499658, 0.144011, -0.379285, 0.314772, -0.312143, -0.313024, 0.35131, 0.041165, -0.353934, -0.352603, -0.241045, -0.217552, -0.001681, 0.289202, -0.456502, 0.127081, 0.12633, 0.126648, 0.121324, 0.13737, 0.317003, 0.298278, 0.09664, 0.134821, 0.12698, 0.122913, 0.084412, 0.114144, 0.116357, 0.111069, 0.110377, 0.118618, 0.116295, 0.1337]"
Cc1nn(CCC(C)(C)C)c(C)c1CNC(C)C,"[-0.371271, 0.202963, -0.415344, 0.100786, -0.039389, -0.21258, 0.269726, -0.386943, -0.386863, -0.385821, 0.113648, -0.3784, -0.173808, 0.026503, -0.458254, 0.247632, -0.401051, -0.388212, 0.116108, 0.12329, 0.113769, 0.077268, 0.089613, 0.078286, 0.086842, 0.105426, 0.102136, 0.109705, 0.105073, 0.106482, 0.105983, 0.109465, 0.10865, 0.105865, 0.123291, 0.125274, 0.129679, 0.039157, 0.064175, 0.23884, 0.037575, 0.102234, 0.107369, 0.108291, 0.107702, 0.103452, 0.105679]"
O=CC(OC(n1c2ncnc(N)c2nc1)C=O)(C=O)C(O)C,"[-0.37433, 0.312242, 0.042854, -0.305201, 0.200897, -0.137691, 0.267269, -0.469643, 0.275855, -0.509322, 0.438097, -0.631273, -0.053165, -0.394421, 0.153116, 0.304599, -0.371821, 0.294365, -0.377591, 0.265437, -0.566899, -0.418966, 0.06673, 0.090515, 0.081801, 0.355732, 0.349574, 0.122326, 0.078463, 0.067567, 0.058779, 0.391634, 0.123634, 0.132389, 0.136446]"
CCC(c1nnc(SC(C)C#N)n1-c1ccc(OC)cc1)N(C)C,"[-0.323183, -0.111847, 0.043559, 0.224542, -0.257356, -0.313961, 0.197022, -0.06169, 0.050971, -0.361186, 0.297425, -0.432175, -0.133452, 0.128412, -0.127373, -0.224208, 0.269337, -0.2079, -0.133909, -0.19505, -0.134884, -0.137167, -0.226794, -0.233311, 0.099372, 0.096215, 0.095686, 0.07925, 0.071028, 0.039836, 0.131593, 0.13514, 0.135561, 0.126307, 0.127403, 0.127725, 0.099164, 0.112717, 0.100639, 0.135872, 0.130595, 0.076847, 0.104771, 0.10171, 0.104988, 0.073457, 0.098301]"
COC(=O)C1CC(CO)=CC(c2nccn2C)C1,"[-0.123814, -0.267267, 0.598207, -0.533956, -0.10569, -0.181551, 0.078974, 0.081607, -0.550339, -0.220955, -0.014481, 0.238866, -0.448669, -0.058958, -0.159346, 0.027252, -0.226877, -0.161725, 0.101962, 0.108598, 0.101941, 0.092737, 0.094649, 0.100128, 0.048684, 0.047015, 0.380366, 0.09894, 0.073666, 0.115865, 0.127124, 0.115114, 0.111731, 0.129518, 0.09492, 0.085762]"
Clc1c(CN=c2n[n+]([O-])c3c(n2O)cccc3)cccc1,"[-0.112504, 0.100404, 0.033077, -0.003406, -0.41456, 0.358849, -0.357305, 0.482406, -0.404945, -0.007439, 0.106556, 0.010458, -0.370908, -0.185015, -0.034579, -0.111405, -0.094565, -0.132875, -0.094891, -0.082952, -0.154661, 0.090709, 0.070817, 0.341282, 0.130514, 0.119754, 0.120469, 0.135116, 0.114863, 0.108905, 0.1127, 0.12513]"
Cc1ccc(C2C(CN)CCN2C(=O)OC(C)(C)C)o1,"[-0.409014, 0.271036, -0.291801, -0.252231, 0.162231, 0.035767, -0.033979, 0.046128, -0.693282, -0.170842, -0.002546, -0.251293, 0.667828, -0.588549, -0.358333, 0.453377, -0.42482, -0.438052, -0.437766, -0.204512, 0.129956, 0.131344, 0.137383, 0.14877, 0.14576, 0.081905, 0.069063, 0.038906, 0.063394, 0.276119, 0.284127, 0.090078, 0.080792, 0.071583, 0.063615, 0.12208, 0.121063, 0.119788, 0.119808, 0.127061, 0.122723, 0.126642, 0.12233, 0.126365]"
NCC1Cc2cc(Cl)cc(-c3nccs3)c2O1,"[-0.687068, 0.001781, 0.192631, -0.227865, 0.028657, -0.187462, 0.131667, -0.144656, -0.175528, -0.052153, 0.162657, -0.350168, 0.034892, -0.234616, 0.059372, 0.178409, -0.264777, 0.292196, 0.292795, 0.079947, 0.050266, 0.058394, 0.109708, 0.106876, 0.135673, 0.130485, 0.114076, 0.16381]"
CNC1(C)CCCOc2ccc3c(c21)CCCN3C,"[-0.173662, -0.421085, 0.282113, -0.420798, -0.188615, -0.164747, 0.073969, -0.277864, 0.196756, -0.21422, -0.179791, 0.112944, -0.005768, -0.119414, -0.147367, -0.150742, -0.015029, -0.175392, -0.220444, 0.093252, 0.098455, 0.070353, 0.234851, 0.107369, 0.107513, 0.116768, 0.075971, 0.082534, 0.074449, 0.081345, 0.057697, 0.04833, 0.12574, 0.112495, 0.080909, 0.08146, 0.086634, 0.084685, 0.056298, 0.0507, 0.078468, 0.101182, 0.1017]"
O=C(NCc1csc2c1CCCC2)C1CCCCn2nnnc21,"[-0.561782, 0.544888, -0.411727, 0.011134, 0.007683, -0.246278, 0.012572, -0.016773, -0.015964, -0.142255, -0.118464, -0.117639, -0.146495, -0.161803, -0.138013, -0.129184, -0.154573, -0.038981, 0.078028, -0.167964, -0.086316, -0.302897, 0.243611, 0.256897, 0.082689, 0.093172, 0.152915, 0.076807, 0.078241, 0.070921, 0.074481, 0.07309, 0.07371, 0.087198, 0.083627, 0.118447, 0.087787, 0.097562, 0.084867, 0.078135, 0.094012, 0.091889, 0.106686, 0.096056]"
Ic1cc(C(=O)CC(=O)N)ccc1,"[-0.095435, 0.066866, -0.139146, -0.024806, 0.49123, -0.455443, -0.404223, 0.667952, -0.603113, -0.714902, -0.098346, -0.071615, -0.103852, 0.122406, 0.169397, 0.142448, 0.355475, 0.336258, 0.118153, 0.117374, 0.123322]"
Cn1c(=NC(=O)[C@@H]2CCOC2)sc2ccccc12,"[-0.203328, -0.033914, 0.318137, -0.558349, 0.580483, -0.525129, -0.121726, -0.167176, 0.07257, -0.316421, 0.0502, -0.005467, -0.030814, -0.113688, -0.109898, -0.084859, -0.186795, 0.127979, 0.116651, 0.116301, 0.126944, 0.09439, 0.086679, 0.084626, 0.059913, 0.041713, 0.051565, 0.064383, 0.122459, 0.111172, 0.110433, 0.120965]"
O=C1NCCC2=C1Cc1ccc(I)cc12,"[-0.599773, 0.525862, -0.431975, 0.038335, -0.186198, 0.069076, -0.102315, -0.199721, 0.081738, -0.128926, -0.125406, 0.060972, -0.115565, -0.164032, 0.014492, 0.313081, 0.051258, 0.078844, 0.107131, 0.10099, 0.124723, 0.126033, 0.120999, 0.11884, 0.121536]"
CCC1(CC)Nc2cc(F)ccc2N(C(C)(C)C(=O)O)C1=O,"[-0.323509, -0.140221, 0.146716, -0.155211, -0.313779, -0.405062, 0.195781, -0.350098, 0.30775, -0.167142, -0.272286, -0.134844, 0.071015, -0.205272, 0.204794, -0.397354, -0.401938, 0.615317, -0.547902, -0.539725, 0.444374, -0.493211, 0.101527, 0.094484, 0.113127, 0.088456, 0.082232, 0.090486, 0.080036, 0.098768, 0.100822, 0.109709, 0.285408, 0.156266, 0.138423, 0.116059, 0.128637, 0.121883, 0.127917, 0.125988, 0.134958, 0.137322, 0.429298]"
CCNC(c1ccc(OC)cc1)C(C)OC1CCC1,"[-0.35424, 0.070806, -0.46597, 0.062604, 0.023082, -0.103777, -0.226898, 0.259072, -0.223727, -0.126756, -0.253336, -0.119399, 0.200405, -0.409385, -0.307192, 0.213848, -0.201052, -0.12374, -0.217844, 0.101405, 0.104472, 0.102508, 0.031485, 0.055761, 0.23589, 0.047089, 0.101986, 0.12445, 0.092587, 0.092555, 0.106552, 0.115868, 0.101065, 0.029443, 0.115627, 0.11775, 0.116726, 0.029107, 0.094361, 0.076776, 0.069115, 0.070153, 0.076297, 0.094472]"
Cc1oc2c(CN(C)C)c(O)ccc2c(=O)c1-c1ccccc1,"[-0.418632, 0.322321, -0.176566, 0.219025, -0.138941, -0.037963, -0.121313, -0.228638, -0.222822, 0.306325, -0.482675, -0.264359, -0.037989, -0.175895, 0.40732, -0.505232, -0.239979, 0.103762, -0.130399, -0.100541, -0.10445, -0.10387, -0.14131, 0.145862, 0.137664, 0.142498, 0.062768, 0.07943, 0.097204, 0.072454, 0.095193, 0.098288, 0.090583, 0.072455, 0.40318, 0.132777, 0.114171, 0.113766, 0.104881, 0.102158, 0.103804, 0.103687]"
CNCCOC(C)(c1ccccc1)c1ccccn1,"[-0.177523, -0.412421, -0.017781, 0.052372, -0.340592, 0.239145, -0.422861, 0.004506, -0.121418, -0.088944, -0.101731, -0.097727, -0.136026, 0.186166, -0.17778, -0.029173, -0.15713, 0.084466, -0.37668, 0.082413, 0.071739, 0.090904, 0.244099, 0.051263, 0.069833, 0.055731, 0.057408, 0.132636, 0.13179, 0.123694, 0.106782, 0.103783, 0.105942, 0.106149, 0.113221, 0.115954, 0.113854, 0.123896, 0.09004]"
CN[C@@]1(N)C=CC(OC=C[C@]2(NC)C=CC=CC2)=CC1,"[-0.172658, -0.474642, 0.410883, -0.745525, -0.145399, -0.190947, 0.218347, -0.176553, 0.050044, -0.271329, 0.276253, -0.43006, -0.169963, -0.138523, -0.115501, -0.131834, -0.096608, -0.181849, -0.22357, -0.203326, 0.085036, 0.103556, 0.067085, 0.237346, 0.300595, 0.296662, 0.117552, 0.1242, 0.093816, 0.117096, 0.240397, 0.090883, 0.092028, 0.066343, 0.096706, 0.094806, 0.097204, 0.088961, 0.093487, 0.09489, 0.120655, 0.096007, 0.09745]"
CN(C)CCc1c(C(=O)O)n[nH]c1Br,"[-0.227895, -0.133544, -0.228244, -0.021288, -0.181806, -0.007151, -0.04766, 0.635537, -0.514254, -0.535516, -0.261498, -0.107342, 0.088116, -0.042046, 0.097667, 0.098598, 0.07363, 0.072393, 0.101236, 0.093867, 0.074682, 0.038652, 0.088988, 0.106104, 0.410734, 0.328039]"
CCC1C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,"[-0.329102, -0.088276, -0.144817, 0.590605, -0.532312, -0.284034, 0.058473, -0.166793, 0.11433, -0.256683, 0.138138, -0.097237, 0.459433, -0.584818, -0.054882, 0.01145, -0.123578, 0.032985, -0.135472, -0.091004, -0.079117, -0.16673, 0.201865, -0.371847, 0.155361, 0.105918, 0.108855, 0.098762, 0.080645, 0.088258, 0.122526, 0.10306, 0.08113, 0.132073, 0.116274, 0.116526, 0.128428, 0.113692, 0.110077, 0.112061, 0.125775]"
NC(=O)c1cnc(COc2ccccc2F)nc1N,"[-0.705313, 0.614239, -0.574608, -0.278405, 0.160463, -0.455373, 0.394909, -0.031218, -0.24605, 0.128694, -0.168602, -0.102315, -0.082618, -0.219541, 0.197928, -0.13872, -0.494952, 0.484438, -0.61884, 0.352662, 0.342929, 0.092122, 0.104075, 0.080032, 0.128392, 0.106716, 0.105027, 0.141258, 0.336469, 0.346198]"
O=C(ON=C(N)c1ccc(C)cc1)/C=C(\OC(=O)C)C,"[-0.506497, 0.600004, -0.176436, -0.363625, 0.398162, -0.661371, -0.02642, -0.115166, -0.164777, 0.165998, -0.378067, -0.139193, -0.094423, -0.447618, 0.42042, -0.328246, 0.710006, -0.516134, -0.498825, -0.435167, 0.339243, 0.345364, 0.110516, 0.10548, 0.117261, 0.116165, 0.122164, 0.106368, 0.110016, 0.16377, 0.155751, 0.174425, 0.1518, 0.148734, 0.14334, 0.146979]"
COc1ccccc1-c1cc(Cl)n2nccc2n1,"[-0.132251, -0.197284, 0.235262, -0.243326, -0.059987, -0.138669, -0.092957, -0.092545, 0.289105, -0.307078, 0.239745, -0.05183, 0.08079, -0.330411, 0.044288, -0.329393, 0.294032, -0.414548, 0.112323, 0.098436, 0.10021, 0.119538, 0.109142, 0.108998, 0.110098, 0.159225, 0.126577, 0.162509]"
COc1c(C)c(Br)cc(C)c1C(=O)C(C)N,"[-0.132343, -0.218906, 0.178044, 0.011825, -0.358872, 0.070191, -0.122142, -0.22527, 0.162035, -0.376776, -0.1925, 0.417695, -0.450275, 0.14308, -0.373617, -0.714439, 0.090704, 0.101695, 0.103469, 0.127843, 0.124083, 0.122357, 0.127068, 0.125886, 0.123628, 0.131047, 0.068413, 0.113576, 0.121891, 0.113437, 0.293359, 0.293816]"
s1c(NC(=O)C2(C)N(C(=O)C(C)C)CC2)ncc1C(=O)OC,"[0.087657, 0.336192, -0.410824, 0.511487, -0.462482, 0.170873, -0.40961, -0.247482, 0.502855, -0.530813, -0.001727, -0.350937, -0.34474, -0.013874, -0.226643, -0.422627, 0.078333, -0.219547, 0.582396, -0.529884, -0.256071, -0.127513, 0.326946, 0.125841, 0.13703, 0.137875, 0.066985, 0.113754, 0.112492, 0.101949, 0.108356, 0.109443, 0.110225, 0.079745, 0.081377, 0.109514, 0.11756, 0.128352, 0.10375, 0.110537, 0.103256]"
CC(C)(C)OC(=O)N1c2ccccc2C2CCNCC12,"[-0.43966, 0.459673, -0.440151, -0.423572, -0.351256, 0.687317, -0.584646, -0.265856, 0.160039, -0.198396, -0.093087, -0.130579, -0.138113, -0.012228, -0.037099, -0.179868, 0.014704, -0.438189, -0.03963, 0.110815, 0.122993, 0.128789, 0.12552, 0.124805, 0.125718, 0.129338, 0.123681, 0.123176, 0.123355, 0.112372, 0.102307, 0.1006, 0.111825, 0.073308, 0.079782, 0.086475, 0.048304, 0.065145, 0.24357, 0.072901, 0.05082, 0.064997]"
CC(C)CCn1nc2c(c(CC#N)c1=O)CC(C)CC2,"[-0.369221, 0.134076, -0.366594, -0.186391, -0.049824, 0.068992, -0.272279, 0.159149, 0.039649, -0.069184, -0.177188, 0.337849, -0.475734, 0.399848, -0.567037, -0.199304, 0.085662, -0.365055, -0.156498, -0.187588, 0.105804, 0.104468, 0.103399, 0.044458, 0.103706, 0.10164, 0.1024, 0.083359, 0.080692, 0.088001, 0.090039, 0.149124, 0.139748, 0.102029, 0.094014, 0.051051, 0.104971, 0.105079, 0.108058, 0.082986, 0.082508, 0.097279, 0.091858]"
Cc1oc2c(CN(C)C)c(O)ccc2c(=O)c1Oc1ccccc1,"[-0.409954, 0.273235, -0.169094, 0.208853, -0.142284, -0.034871, -0.149828, -0.233356, -0.228819, 0.315902, -0.485624, -0.256585, -0.040827, -0.170469, 0.361867, -0.526732, -0.04217, -0.216393, 0.258088, -0.222964, -0.07431, -0.148696, -0.065006, -0.232714, 0.154834, 0.153008, 0.145714, 0.06066, 0.083567, 0.080975, 0.102021, 0.098927, 0.078852, 0.102985, 0.09229, 0.429331, 0.144217, 0.117838, 0.13792, 0.108698, 0.109819, 0.109491, 0.121605]"
CC12OCC(c3ccccc3)N1C(=O)c1ccccc12,"[-0.444711, 0.390182, -0.327542, 0.020459, 0.087047, 0.045464, -0.152141, -0.093724, -0.110188, -0.091054, -0.137985, -0.309721, 0.496545, -0.515701, -0.082207, -0.073055, -0.100957, -0.070124, -0.109902, -0.017294, 0.13763, 0.132607, 0.133785, 0.076765, 0.065434, 0.081776, 0.108303, 0.104324, 0.101752, 0.104289, 0.10259, 0.114434, 0.110859, 0.106386, 0.115674]"
CCCN1C(=O)C(NC(=O)CC)(C(F)(F)F)N=C1c1ccccc1,"[-0.322603, -0.105143, -0.009017, -0.200958, 0.44634, -0.445863, 0.113115, -0.465629, 0.574579, -0.513863, -0.214791, -0.307128, 0.721237, -0.22186, -0.234423, -0.241497, -0.510576, 0.35219, 0.010071, -0.106602, -0.087868, -0.083249, -0.088412, -0.119, 0.105405, 0.106632, 0.10126, 0.08429, 0.068335, 0.081811, 0.09042, 0.321138, 0.10979, 0.109322, 0.107847, 0.101013, 0.107494, 0.119634, 0.113478, 0.107558, 0.112598, 0.112926]"
CCc1nc2onc(-c3ccc(C)s3)c2c(=O)[nH]1,"[-0.310084, -0.187697, 0.461986, -0.479604, 0.390513, -0.07762, -0.252708, 0.197021, -0.054004, -0.12197, -0.197275, 0.102061, -0.362345, 0.056123, -0.310865, 0.58156, -0.542381, -0.427906, 0.10686, 0.109266, 0.107038, 0.113923, 0.113802, 0.130012, 0.131365, 0.134873, 0.127238, 0.128488, 0.33233]"
O=C(O)c1nsc2c(Br)ncnc12,"[-0.485488, 0.632786, -0.52018, 0.047075, -0.308928, 0.257137, -0.142743, 0.267899, -0.058178, -0.348922, 0.270083, -0.331367, 0.209213, 0.410527, 0.101086]"
NCCC(C(=O)O)c1nc(C2CCCCC2)no1,"[-0.630188, 0.054407, -0.169133, -0.210328, 0.660089, -0.548745, -0.527214, 0.402286, -0.491427, 0.326369, -0.037109, -0.144572, -0.119528, -0.123814, -0.12402, -0.141494, -0.283051, -0.096831, 0.303643, 0.28331, 0.050438, 0.080536, 0.099787, 0.10153, 0.143298, 0.341008, 0.087447, 0.076209, 0.073822, 0.070506, 0.070243, 0.065219, 0.068151, 0.066277, 0.069359, 0.075112, 0.078408]"
CCCC1=C2C=CC=[N+]2CCN1CC(=O)c1ccc(C)cc1,"[-0.325405, -0.066427, -0.215243, 0.237453, -0.007331, -0.138477, -0.181782, 0.016231, 0.014272, -0.051512, -0.052639, -0.021815, -0.173996, 0.416054, -0.445534, -0.070419, -0.095202, -0.158939, 0.198573, -0.383451, -0.153397, -0.067266, 0.111729, 0.113427, 0.108456, 0.080338, 0.074116, 0.124903, 0.113256, 0.150481, 0.149303, 0.137085, 0.100695, 0.121659, 0.12265, 0.110568, 0.131317, 0.126031, 0.109837, 0.12133, 0.126467, 0.127482, 0.133119, 0.118981, 0.113021]"
Cc1nn(C)c(C)c1C1NC2(CCCC2)C(=O)N1CC(C)C,"[-0.370381, 0.215982, -0.453132, 0.162543, -0.245235, 0.133389, -0.385518, -0.241506, 0.261441, -0.513994, 0.167174, -0.192032, -0.117805, -0.115905, -0.183602, 0.444971, -0.578643, -0.211723, -0.043143, 0.101846, -0.364878, -0.36561, 0.123378, 0.12659, 0.118197, 0.120075, 0.134306, 0.117353, 0.135193, 0.130967, 0.134706, 0.032284, 0.279216, 0.094417, 0.085327, 0.069726, 0.064725, 0.066337, 0.065825, 0.085086, 0.075595, 0.079821, 0.073982, 0.050737, 0.106275, 0.107538, 0.102311, 0.110062, 0.100973, 0.104759]"
O=C(Cn1c(O)nn(-c2ccccc2)c1=O)N1CCCc2ccccc21,"[-0.505096, 0.488875, -0.135221, -0.248738, 0.512785, -0.47061, -0.466765, -0.046878, 0.185646, -0.181238, -0.083919, -0.125676, -0.079291, -0.193444, 0.551967, -0.521536, -0.185424, -0.013824, -0.143989, -0.16015, 0.026926, -0.153927, -0.111784, -0.098576, -0.17593, 0.138569, 0.126403, 0.121494, 0.435685, 0.118249, 0.107221, 0.101882, 0.105638, 0.127265, 0.073247, 0.07561, 0.093715, 0.086369, 0.09321, 0.089967, 0.107746, 0.100366, 0.10592, 0.127262]"
O=C1N(N=C2CCCCC2)C(=O)[C@H]2[C@H]3O[C@H](C=C3)[C@@H]12,"[-0.493348, 0.490523, -0.105038, -0.316823, 0.315161, -0.208758, -0.11502, -0.125523, -0.10878, -0.219822, 0.496911, -0.490612, -0.19471, 0.192524, -0.341832, 0.191604, -0.173209, -0.167848, -0.193472, 0.110456, 0.104565, 0.072367, 0.078297, 0.065365, 0.066062, 0.07739, 0.072446, 0.106658, 0.115129, 0.124681, 0.089008, 0.088329, 0.138243, 0.133927, 0.125149]"
CN(Cc1ccco1)C1CCC12CCN(Cc1cnn(C)c1)CC2,"[-0.223627, -0.157449, -0.102686, 0.212766, -0.257224, -0.202524, 0.003008, -0.17473, 0.059474, -0.185263, -0.188021, 0.116943, -0.210006, -0.024354, -0.219369, -0.042872, -0.022346, -0.089932, -0.352995, 0.221597, -0.252007, -0.153009, -0.025038, -0.187262, 0.093632, 0.094596, 0.075769, 0.073885, 0.087504, 0.145931, 0.138443, 0.112852, 0.031566, 0.078009, 0.088549, 0.078941, 0.077203, 0.072857, 0.082911, 0.054531, 0.064113, 0.074256, 0.055202, 0.122561, 0.133214, 0.116282, 0.116984, 0.132648, 0.056333, 0.042362, 0.075592, 0.080201]"
Cc1cc(C)n(-c2nc(C(C)C)cc3n[nH]c(=O)n23)n1,"[-0.3854, 0.281049, -0.368285, 0.229071, -0.396187, -0.009458, 0.465454, -0.463517, 0.266019, 0.061148, -0.356545, -0.360888, -0.300293, 0.307616, -0.340177, -0.266289, 0.602802, -0.55704, -0.236548, -0.340233, 0.132529, 0.130623, 0.127215, 0.157865, 0.140454, 0.134497, 0.126637, 0.069187, 0.110478, 0.1076, 0.106817, 0.111627, 0.109811, 0.108182, 0.156774, 0.337404]"
CNC(=O)NC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F,"[-0.150859, -0.405657, 0.666916, -0.580999, -0.524545, 0.089339, -0.458871, 0.535075, -0.508801, -0.042407, -0.116789, -0.094541, -0.083568, -0.085873, -0.102783, 0.704858, -0.223029, -0.227318, -0.216855, 0.704274, -0.215594, -0.233893, -0.22587, 0.107779, 0.091868, 0.105388, 0.303107, 0.316992, 0.313139, 0.110239, 0.110777, 0.108119, 0.10916, 0.121222]"
S1C2=C(C(=O)c3c(cccc3)C2=O)C2(NC(=O)N(C)C2=O)C1,"[0.033452, -0.043478, -0.134321, 0.391494, -0.427853, -0.044991, -0.050853, -0.077185, -0.076644, -0.065192, -0.082477, 0.418494, -0.417119, 0.175377, -0.507784, 0.639413, -0.55388, -0.196966, -0.190937, 0.454886, -0.478105, -0.20473, 0.116514, 0.116904, 0.116069, 0.116139, 0.336627, 0.123962, 0.122686, 0.117687, 0.139713, 0.133099]"
CN1CC(C(=O)NC2CCCC2)C2(COc3ccc(F)cc3C2=O)C1,"[-0.232688, -0.164154, -0.041832, -0.15346, 0.535846, -0.563117, -0.447961, 0.178532, -0.184479, -0.117875, -0.117881, -0.176063, -0.030067, 0.016055, -0.234069, 0.244012, -0.17973, -0.171755, 0.272102, -0.164962, -0.201258, -0.139077, 0.401239, -0.451453, -0.074646, 0.103612, 0.075524, 0.099631, 0.066202, 0.074222, 0.098639, 0.284662, 0.057356, 0.075202, 0.081045, 0.06118, 0.068762, 0.064697, 0.066408, 0.076977, 0.080244, 0.094786, 0.07142, 0.144132, 0.14683, 0.146654, 0.08787, 0.072685]"
O=c1[nH]nc2cc(C(F)(F)F)nc(NC3CC3)n12,"[-0.557559, 0.606368, -0.26456, -0.32176, 0.314954, -0.268676, 0.075951, 0.743782, -0.245834, -0.237668, -0.248119, -0.501594, 0.538484, -0.401895, 0.14293, -0.248347, -0.266555, -0.259021, 0.343181, 0.164611, 0.321166, 0.077211, 0.125153, 0.121609, 0.123242, 0.122946]"
CC(C)(C)OC(=O)NCC1(CN)CC(F)(F)C1,"[-0.420976, 0.455765, -0.439412, -0.437385, -0.355944, 0.725514, -0.626128, -0.474018, -0.012935, 0.13438, 0.016902, -0.666668, -0.375706, 0.593382, -0.251845, -0.249827, -0.372825, 0.118898, 0.119988, 0.120201, 0.123849, 0.12929, 0.12195, 0.121098, 0.127638, 0.124523, 0.307325, 0.064777, 0.077259, 0.074625, 0.040385, 0.274065, 0.282056, 0.133864, 0.131467, 0.130377, 0.134089]"
COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC,"[-0.131389, -0.186167, 0.154159, -0.23244, -0.093244, -0.153599, -0.077167, 0.179299, -0.538428, 0.103009, -0.310513, 0.575269, -0.52929, -0.109019, -0.070094, -0.101314, -0.069386, -0.122163, 0.049928, 0.096426, -0.199268, -0.132616, 0.097151, 0.097971, 0.110108, 0.119927, 0.106521, 0.102894, 0.057343, 0.382699, 0.089186, 0.117095, 0.110432, 0.110218, 0.11115, 0.096404, 0.089803, 0.099103]"
O=c1n2c3c([nH]1)cccc3CN(C(=C)C)[C@@H](CC)C2,"[-0.595996, 0.61447, -0.192741, 0.036271, 0.159637, -0.444805, -0.198812, -0.108742, -0.172903, 0.018381, -0.045102, -0.273157, 0.284108, -0.427586, -0.416233, 0.10381, -0.128236, -0.320847, -0.061144, 0.353972, 0.124287, 0.105168, 0.110976, 0.057991, 0.078064, 0.14238, 0.144956, 0.121916, 0.122427, 0.131638, 0.05133, 0.082208, 0.07529, 0.100791, 0.095759, 0.100651, 0.091899, 0.077924]"
O=C1C(OC)=CC(=O)[C@@H]2[C@H]3C(C)(C)Oc4c(cccc4)[C@H]3[C@H]12,"[-0.426079, 0.392343, 0.18816, -0.156502, -0.13821, -0.351939, 0.475773, -0.486199, -0.137382, -0.106192, 0.365048, -0.438987, -0.419515, -0.30064, 0.223834, -0.0477, -0.121641, -0.135263, -0.085905, -0.216307, -0.015541, -0.140924, 0.107433, 0.120228, 0.109821, 0.148644, 0.109586, 0.086638, 0.131792, 0.133621, 0.120022, 0.122731, 0.123361, 0.123016, 0.104704, 0.10349, 0.101151, 0.127186, 0.089443, 0.116903]"
O=C(O)CC1(c2cccc(Br)c2)CC1,"[-0.551067, 0.704951, -0.563313, -0.329418, 0.133031, 0.076091, -0.151154, -0.069049, -0.154948, 0.123, -0.142962, -0.191514, -0.254792, -0.263378, 0.417911, 0.126568, 0.14234, 0.113271, 0.107956, 0.123155, 0.127656, 0.119983, 0.121017, 0.118026, 0.116639]"
CC(C)(C)N1C(=O)CC(=O)CC1c1ccc(Cl)cc1Cl,"[-0.421157, 0.379012, -0.40564, -0.42069, -0.291217, 0.548509, -0.53837, -0.411658, 0.549759, -0.486461, -0.339851, 0.119782, -0.013331, -0.090255, -0.163149, 0.175037, -0.121814, -0.223006, 0.125455, -0.076127, 0.126484, 0.117427, 0.099812, 0.127002, 0.110367, 0.115778, 0.113464, 0.11817, 0.126022, 0.16616, 0.158412, 0.13526, 0.135963, 0.05221, 0.118033, 0.135957, 0.148652]"
Cc1sc(N2CCCCC2)[s+]c1SCC(=O)O,"[-0.380594, 0.126567, 0.219676, 0.066622, -0.166356, -0.010306, -0.142559, -0.117682, -0.135991, -0.021999, 0.291349, -0.099555, 0.007185, -0.333924, 0.706711, -0.51461, -0.515752, 0.1584, 0.159986, 0.160678, 0.077394, 0.062092, 0.082877, 0.102148, 0.084381, 0.0756, 0.08366, 0.089438, 0.063286, 0.087085, 0.161826, 0.165701, 0.406668]"
Cn1nccc1-c1nnn2c1COC(CNCc1nccs1)C2,"[-0.245889, 0.201166, -0.343347, -0.015476, -0.291964, 0.070899, 0.022717, -0.243652, -0.167919, 0.120513, 0.030305, 0.018656, -0.292553, 0.155152, -0.047703, -0.408491, -0.048343, 0.168382, -0.358519, 0.032368, -0.224912, 0.036663, -0.121878, 0.117014, 0.11852, 0.130911, 0.12149, 0.138541, 0.080602, 0.105289, 0.054425, 0.086878, 0.059147, 0.241065, 0.098898, 0.098487, 0.11499, 0.163167, 0.117679, 0.106723]"
O=C(NCC(O)(C)C)/C=C/CC/C=C\[C@H]1OO[C@@H](C)C=C1,"[-0.577801, 0.555307, -0.410463, -0.08007, 0.406139, -0.596271, -0.410403, -0.444649, -0.306339, 0.016233, -0.137622, -0.11993, -0.094623, -0.199004, 0.182625, -0.190592, -0.172331, 0.218507, -0.390119, -0.17706, -0.167298, 0.296977, 0.098788, 0.072379, 0.379357, 0.120726, 0.123503, 0.116386, 0.126277, 0.116107, 0.121925, 0.130499, 0.099196, 0.088009, 0.094022, 0.082031, 0.08514, 0.090453, 0.114352, 0.0801, 0.046534, 0.122377, 0.124959, 0.128938, 0.120052, 0.116679]"
OC1(c2ccccc2)CN(CCBr)CCO1,"[-0.618639, 0.461435, -0.02908, -0.130039, -0.102447, -0.106136, -0.096139, -0.111008, -0.149399, -0.160612, -0.034588, -0.090679, -0.193239, -0.070268, 0.05897, -0.345522, 0.400116, 0.103966, 0.101523, 0.100953, 0.101108, 0.094746, 0.074974, 0.099972, 0.084816, 0.068281, 0.114319, 0.110103, 0.062719, 0.062841, 0.053774, 0.083177]"
NC(=O)C1(N)CCN(CCCC(=O)c2ccc(F)cc2)CC1,"[-0.701299, 0.545641, -0.576453, 0.194181, -0.718398, -0.222326, -0.02399, -0.210194, -0.028706, -0.133761, -0.255017, 0.458342, -0.491362, -0.067701, -0.056371, -0.231359, 0.324561, -0.162228, -0.235607, -0.071442, -0.017619, -0.208169, 0.348495, 0.338808, 0.28747, 0.301993, 0.097517, 0.078307, 0.061971, 0.075724, 0.071054, 0.043179, 0.074711, 0.082234, 0.105967, 0.096599, 0.118255, 0.146145, 0.145156, 0.115941, 0.051758, 0.056815, 0.092411, 0.098769]"
Cc1ccc(C(O)C(C)NC(C(=O)O)C(C)O)c(C)c1,"[-0.375425, 0.165494, -0.182687, -0.102841, -0.027205, 0.155502, -0.546403, 0.127806, -0.392024, -0.458545, -0.074957, 0.630708, -0.534481, -0.512694, 0.26569, -0.422717, -0.585525, 0.113507, -0.375757, -0.230755, 0.118825, 0.11724, 0.117009, 0.109145, 0.106095, 0.030389, 0.374497, 0.05503, 0.116217, 0.111865, 0.114942, 0.253372, 0.109516, 0.383308, 0.041621, 0.129828, 0.109828, 0.122891, 0.372399, 0.121029, 0.124187, 0.115835, 0.108243]"
CN1CCN(n2c3c(c(SCC(N)=O)nc2=O)CCC3)CC1,"[-0.229688, -0.172212, -0.047669, -0.085503, -0.077221, -0.084222, 0.212695, -0.127068, 0.222551, -0.017213, -0.282512, 0.639154, -0.68226, -0.605195, -0.50984, 0.60336, -0.573207, -0.136166, -0.101244, -0.194507, -0.086086, -0.04666, 0.075432, 0.100475, 0.100209, 0.045921, 0.082752, 0.089597, 0.079701, 0.156967, 0.144527, 0.319535, 0.348552, 0.081122, 0.083053, 0.079365, 0.079651, 0.10792, 0.108223, 0.089798, 0.079931, 0.045537, 0.082446]"
CCc1ccc2c(c1)-c1c(c(C(=O)O)nn1CC)CS2,"[-0.319624, -0.122283, 0.107744, -0.143249, -0.12879, 0.024879, 0.017543, -0.191694, 0.018756, -0.029648, -0.043862, 0.645299, -0.550472, -0.537414, -0.300261, 0.158512, -0.000806, -0.35651, -0.151761, -0.102787, 0.101921, 0.102165, 0.102333, 0.079936, 0.080376, 0.111482, 0.116621, 0.099272, 0.420526, 0.086441, 0.100862, 0.125611, 0.123297, 0.111873, 0.110874, 0.13284]"
NCCc1c(F)cc(Br)c(F)c1F,"[-0.695235, 0.080243, -0.167266, -0.110197, 0.26349, -0.139964, -0.266995, 0.028609, -0.067259, 0.113911, -0.116598, 0.159744, -0.109376, 0.290577, 0.283282, 0.033879, 0.065066, 0.100731, 0.092797, 0.160561]"
O=C1OC2(C)C(=C1C(=O)N)C=C(C)CC2c1ccccc1,"[-0.519843, 0.583692, -0.324025, 0.264817, -0.41169, 0.118074, -0.299947, 0.636199, -0.58948, -0.695311, -0.241016, 0.232586, -0.392052, -0.21665, -0.077997, 0.078331, -0.137534, -0.089656, -0.107125, -0.094729, -0.152475, 0.131718, 0.132304, 0.138816, 0.353424, 0.328896, 0.133251, 0.128286, 0.132269, 0.13587, 0.110671, 0.103425, 0.089479, 0.110219, 0.102214, 0.100995, 0.102011, 0.101984]"
Cc1ccc(C)c(-n2cnc(=O)n2CCc2c(C)noc2C)c1,"[-0.373676, 0.168623, -0.159702, -0.129946, 0.075383, -0.375825, 0.079463, -0.052491, 0.216142, -0.49165, 0.59847, -0.528229, -0.138816, -0.03448, -0.144032, -0.153076, 0.219817, -0.373398, -0.313416, -0.095634, 0.244813, -0.398881, -0.226814, 0.120011, 0.122027, 0.121109, 0.111167, 0.108398, 0.125109, 0.111988, 0.126307, 0.134386, 0.084884, 0.096507, 0.096126, 0.082506, 0.130873, 0.125207, 0.138331, 0.139217, 0.147851, 0.139457, 0.125892]"
O=C(O)Cc1nccc2cc(Cl)cc(Cl)c12,"[-0.557643, 0.695999, -0.557516, -0.369267, 0.275878, -0.370056, 0.085743, -0.192396, 0.136631, -0.21646, 0.18703, -0.108931, -0.225585, 0.151343, -0.069565, -0.092843, 0.419793, 0.142341, 0.15322, 0.093364, 0.131519, 0.138003, 0.149397]"
s1cc(C2(c3cc(-c4nccnc4)ccc3)N=C(N)N(C)C2=O)cc1,"[0.089004, -0.22934, 0.047344, 0.106083, 0.067401, -0.181412, 0.033557, 0.177743, -0.315353, 0.05038, 0.035142, -0.284785, 0.015721, -0.124529, -0.092957, -0.115298, -0.585431, 0.522487, -0.669575, -0.179156, -0.197855, 0.46044, -0.481843, -0.164629, -0.187834, 0.154199, 0.104245, 0.098179, 0.09703, 0.101491, 0.106851, 0.110192, 0.109498, 0.35291, 0.336873, 0.112381, 0.109248, 0.127508, 0.13093, 0.153159]"
O=c1n(-c2ccccc2)[nH]c2c3c(O)cccc3ncc12,"[-0.505855, 0.466275, -0.10075, 0.170041, -0.177094, -0.080523, -0.118386, -0.081025, -0.189772, -0.260146, 0.221319, -0.162575, 0.316136, -0.479406, -0.273538, -0.031185, -0.210018, 0.23809, -0.401106, 0.14476, -0.218027, 0.128972, 0.108365, 0.102407, 0.106936, 0.113403, 0.297469, 0.407599, 0.135065, 0.109691, 0.125057, 0.097821]"
COc1nc(N2CC(C(N)=O)CCC2C)ccc1N,"[-0.120668, -0.225366, 0.304116, -0.455033, 0.3089, -0.250356, -0.042855, -0.131265, 0.620932, -0.723582, -0.586473, -0.141065, -0.178404, 0.182858, -0.38227, -0.26459, -0.158299, 0.129748, -0.656726, 0.100655, 0.0961, 0.101293, 0.080306, 0.057662, 0.08838, 0.34536, 0.346405, 0.083299, 0.075959, 0.082116, 0.081528, 0.025862, 0.109624, 0.10836, 0.108906, 0.124972, 0.122454, 0.323305, 0.307852]"
Oc1ccc(C[C@@H]2N(CC3CCCCC3)C(N)=NC2)cc1,"[-0.517291, 0.320998, -0.256489, -0.119494, 0.077644, -0.23108, 0.111038, -0.260141, -0.050493, 0.009259, -0.157713, -0.119688, -0.125, -0.118734, -0.160547, 0.513814, -0.69693, -0.594109, -0.00628, -0.132787, -0.221488, 0.406032, 0.123863, 0.102391, 0.1006, 0.084279, 0.0395, 0.073618, 0.054979, 0.047732, 0.070579, 0.066971, 0.064671, 0.063617, 0.064725, 0.062651, 0.064858, 0.062471, 0.073915, 0.069138, 0.324692, 0.337775, 0.068481, 0.067139, 0.109601, 0.131234]"
S1C(CCCCC(=O)OC)C2(O)NC(=O)NC2C1,"[-0.146437, -0.075434, -0.141772, -0.127916, -0.097228, -0.287581, 0.627505, -0.553205, -0.268503, -0.125108, 0.422996, -0.589276, -0.575106, 0.688571, -0.628688, -0.511981, 0.082112, -0.187336, 0.109057, 0.080106, 0.089234, 0.060978, 0.074515, 0.077209, 0.074754, 0.111392, 0.124026, 0.101643, 0.109444, 0.101985, 0.403339, 0.352838, 0.324996, 0.072004, 0.102837, 0.124031]"
CN(C(=O)C1CC1c1ccc(F)cc1)S(C)(=O)=O,"[-0.205575, -0.304185, 0.536615, -0.545551, -0.173358, -0.23652, -0.047769, 0.067097, -0.10958, -0.227507, 0.296544, -0.170408, -0.232617, -0.114064, 1.249773, -0.529582, -0.588708, -0.578835, 0.107075, 0.127852, 0.123168, 0.118306, 0.125995, 0.125301, 0.099724, 0.114641, 0.137475, 0.139998, 0.114037, 0.194314, 0.192616, 0.193726]"
CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,"[-0.401008, 0.37351, -0.411399, -0.417155, -0.449586, -0.060492, 0.210088, -0.57421, 0.002836, -0.216933, 0.325292, -0.452148, 0.242891, -0.4607, 0.22151, -0.135553, -0.064134, 0.034745, -0.297374, 0.048275, -0.060895, 0.110413, 0.112762, 0.121128, 0.116517, 0.110655, 0.112837, 0.11472, 0.111847, 0.114351, 0.261541, 0.074271, 0.057618, 0.033072, 0.328719, 0.090472, 0.079648, 0.078282, 0.076236, 0.050499, 0.087371, 0.059322, 0.060913, 0.076072, 0.103174]"
CCO/C(O)=C1/C(N)=Nc2ccccc2N=C1CC,"[-0.36691, 0.122127, -0.263876, 0.556354, -0.629778, -0.470472, 0.430393, -0.474152, -0.495277, 0.157817, -0.168605, -0.115127, -0.102612, -0.170804, 0.155788, -0.449702, 0.343199, -0.157491, -0.313148, 0.115433, 0.118197, 0.113083, 0.060504, 0.062727, 0.353611, 0.354297, 0.357008, 0.108733, 0.103078, 0.100785, 0.112498, 0.072698, 0.087901, 0.096514, 0.097026, 0.098182]"
CCN(CC)C[C@@H](O)CN1CCCCc2nc(C)c(C)cc21,"[-0.358066, 0.028515, -0.208433, 0.019579, -0.360258, -0.124502, 0.209783, -0.585705, -0.091534, -0.178155, -0.025805, -0.162108, -0.11171, -0.182853, 0.165868, -0.455638, 0.238283, -0.39572, 0.063609, -0.359679, -0.202383, 0.075116, 0.10267, 0.108024, 0.104771, 0.048831, 0.065487, 0.061028, 0.058736, 0.11301, 0.105676, 0.104768, 0.081094, 0.062319, 0.028014, 0.347287, 0.087093, 0.073467, 0.066803, 0.072126, 0.082016, 0.070666, 0.069698, 0.075681, 0.089124, 0.086528, 0.124096, 0.123024, 0.120702, 0.119607, 0.120318, 0.119841, 0.109291]"
CS(=O)(=O)n1nc(OC(=O)c2ccccc2Cl)cc1N,"[-0.526179, 1.248461, -0.548494, -0.593661, -0.16606, -0.421018, 0.395439, -0.28556, 0.611488, -0.472856, -0.120266, -0.081954, -0.102164, -0.05895, -0.152857, 0.139229, -0.100775, -0.48076, 0.414158, -0.668974, 0.208325, 0.19555, 0.198554, 0.12648, 0.115837, 0.116044, 0.13146, 0.189687, 0.346683, 0.343132]"
CCOC(=O)C1(n2nc(O)n(-c3ccccc3)c2=O)CC(C)OC1=O,"[-0.363711, 0.122878, -0.263226, 0.54874, -0.490591, -0.020296, -0.095772, -0.470158, 0.524153, -0.464154, -0.254381, 0.20848, -0.178967, -0.083549, -0.111885, -0.080927, -0.172322, 0.558377, -0.51398, -0.264146, 0.268562, -0.403235, -0.293866, 0.575192, -0.496523, 0.118678, 0.121034, 0.11824, 0.072956, 0.076837, 0.439486, 0.12686, 0.108379, 0.105392, 0.110039, 0.130367, 0.118637, 0.13477, 0.056692, 0.12454, 0.1275, 0.1249]"
C=C(C)[C@H](O)[C@H](OC)c1cc2ccc(=O)oc2cc1OC,"[-0.404082, 0.140609, -0.370991, 0.144341, -0.561323, 0.122846, -0.262585, -0.128447, -0.084137, -0.132636, -0.058205, -0.009149, -0.305465, 0.605315, -0.553279, -0.252995, 0.284141, -0.356822, 0.266982, -0.165803, -0.137373, 0.134618, 0.135247, 0.111099, 0.121142, 0.119926, 0.046397, 0.375083, 0.049083, 0.078688, 0.10085, 0.077019, 0.120605, 0.123804, 0.153957, 0.149761, 0.102695, 0.113977, 0.105108]"
Cc1ccc(CN(C)C(CN)Cc2ccccc2)o1,"[-0.405522, 0.277614, -0.290655, -0.248838, 0.191452, -0.094782, -0.165233, -0.224784, 0.09131, 0.013152, -0.694567, -0.23163, 0.117754, -0.146897, -0.099709, -0.117856, -0.102002, -0.158032, -0.22044, 0.138325, 0.128621, 0.126662, 0.145563, 0.139881, 0.08532, 0.070835, 0.100249, 0.07482, 0.096297, 0.0542, 0.04018, 0.06339, 0.284148, 0.282158, 0.090551, 0.092252, 0.094263, 0.100398, 0.099686, 0.099821, 0.102043]"
CCC(C)NCc1nnc2scc(C(F)(F)F)n12,"[-0.326768, -0.122901, 0.198802, -0.396694, -0.45083, -0.068322, 0.229917, -0.273539, -0.289582, 0.173901, 0.14983, -0.191144, -0.045562, 0.750938, -0.230533, -0.236054, -0.231789, -0.072868, 0.099017, 0.096827, 0.100052, 0.073561, 0.06445, 0.042848, 0.098416, 0.110585, 0.116933, 0.251671, 0.090506, 0.100465, 0.187866]"
CCCc1cc(=O)oc2c(C)c(O)c(-c3ccc(C#N)c(=O)[nH]3)cc12,"[-0.328597, -0.067972, -0.176744, 0.181469, -0.354557, 0.613067, -0.529984, -0.248029, 0.233112, -0.082084, -0.356041, 0.260913, -0.454311, -0.120048, 0.282598, -0.264312, 0.005144, -0.137104, 0.296531, -0.454617, 0.527945, -0.563057, -0.349012, -0.111326, -0.107256, 0.101228, 0.103383, 0.101038, 0.071961, 0.072508, 0.104896, 0.102248, 0.148741, 0.124595, 0.125741, 0.142397, 0.401676, 0.140538, 0.129874, 0.32472, 0.108726]"
CC(C)(NC(=O)Cn1cncn1)c1c(Cl)cccc1Cl,"[-0.416131, 0.354007, -0.417222, -0.467988, 0.554791, -0.561531, -0.175078, 0.159093, 0.102593, -0.439243, 0.142513, -0.35767, -0.104474, 0.126793, -0.094379, -0.17071, -0.054988, -0.166025, 0.12801, -0.096029, 0.133201, 0.116944, 0.139419, 0.126684, 0.122817, 0.117648, 0.308608, 0.118612, 0.126448, 0.140136, 0.119985, 0.130926, 0.123386, 0.128855]"
NCC(c1cccc(Br)c1)c1nnn[nH]1,"[-0.674751, 0.04626, -0.133936, 0.091369, -0.152621, -0.056566, -0.148099, 0.126905, -0.131999, -0.203156, 0.300294, -0.331857, -0.084263, -0.110603, -0.189819, 0.286621, 0.281519, 0.082512, 0.071277, 0.111959, 0.117698, 0.115368, 0.127524, 0.124128, 0.334236]"
FC(F)(F)c1cc(C2COCCN2)n(-c2ccccc2)n1,"[-0.254104, 0.762013, -0.25067, -0.242715, -0.041223, -0.265783, 0.094336, 0.063333, 0.01011, -0.286646, 0.042649, -0.031722, -0.442243, 0.109088, 0.140956, -0.16373, -0.078042, -0.091149, -0.080544, -0.155382, -0.296058, 0.156071, 0.044179, 0.062877, 0.079398, 0.074166, 0.053115, 0.050784, 0.081344, 0.262372, 0.124541, 0.113697, 0.108792, 0.114549, 0.131642]"
COc1ccc2c(c1)C1CCC3CCC14C3CCN(C)C4C2,"[-0.129738, -0.222677, 0.257165, -0.232219, -0.124896, 0.02948, 0.054776, -0.296754, -0.056555, -0.142213, -0.154286, 0.002749, -0.155464, -0.172994, 0.05248, -0.047876, -0.174226, -0.024622, -0.192993, -0.231225, 0.07178, -0.20948, 0.095001, 0.107008, 0.094434, 0.126485, 0.103757, 0.106831, 0.061639, 0.076637, 0.072064, 0.066563, 0.066815, 0.047511, 0.068864, 0.072763, 0.070712, 0.075878, 0.053274, 0.081837, 0.076083, 0.064321, 0.039243, 0.097563, 0.098578, 0.075849, 0.02615, 0.088927, 0.085003]"
CC(C)(C)NCC(O)COc1nscc1C#N,"[-0.402412, 0.384463, -0.410362, -0.422941, -0.484062, -0.036693, 0.189111, -0.548367, -0.016128, -0.228553, 0.39512, -0.468693, 0.26543, -0.158008, -0.089651, 0.304101, -0.437271, 0.111784, 0.111224, 0.118304, 0.110021, 0.104954, 0.10726, 0.109772, 0.105345, 0.108619, 0.24236, 0.089652, 0.064001, 0.045002, 0.374206, 0.093217, 0.085713, 0.183482]"
Fc1cc2c(cc1)OCC(=O)N2OC(=O)CCCC,"[-0.163093, 0.303786, -0.292061, 0.06226, 0.150866, -0.154955, -0.235573, -0.219766, -0.072731, 0.461605, -0.472114, -0.017742, -0.216694, 0.612149, -0.49354, -0.28052, -0.103606, -0.070699, -0.3275, 0.145507, 0.142176, 0.144978, 0.11562, 0.135036, 0.129293, 0.124508, 0.081868, 0.076216, 0.067622, 0.068083, 0.099986, 0.099481, 0.099556]"
O=c1c2c(O)cc3c(c2[nH]c2c1cccc2)C[C@@H](C(=C)C)O3,"[-0.507244, 0.407029, -0.274068, 0.366529, -0.459196, -0.420629, 0.285207, -0.176895, 0.213108, -0.337407, 0.221354, -0.130697, -0.075634, -0.136094, -0.063025, -0.213993, -0.198386, 0.18014, 0.137776, -0.405941, -0.378318, -0.258304, 0.40424, 0.158261, 0.313938, 0.111708, 0.108798, 0.10727, 0.120168, 0.097656, 0.095763, 0.061619, 0.143014, 0.138473, 0.118004, 0.122006, 0.12377]"
CC(C)N(C)CC(C)(CNC1CC1)c1ccccc1,"[-0.392747, 0.204004, -0.388526, -0.177176, -0.215309, -0.086379, 0.096262, -0.386763, -0.046771, -0.444971, 0.140446, -0.274644, -0.267868, 0.071256, -0.141546, -0.095553, -0.113225, -0.098259, -0.126047, 0.107994, 0.105106, 0.109992, 0.035256, 0.107516, 0.109576, 0.10619, 0.069197, 0.094309, 0.087821, 0.066658, 0.055932, 0.105631, 0.107324, 0.100668, 0.055513, 0.078154, 0.235091, 0.068234, 0.105211, 0.10859, 0.117943, 0.106177, 0.100215, 0.098567, 0.099148, 0.098065, 0.103739]"
Cc1nc(C(=O)NC(C)(C(N)=O)C(C)C)cs1,"[-0.397989, 0.274223, -0.386432, 0.070017, 0.518069, -0.549331, -0.43135, 0.169416, -0.408003, 0.563544, -0.676474, -0.580063, 0.06253, -0.360639, -0.362244, -0.213983, 0.052376, 0.143051, 0.142622, 0.150037, 0.285155, 0.128521, 0.124014, 0.126872, 0.326955, 0.343289, 0.061013, 0.099476, 0.115459, 0.107133, 0.114109, 0.108862, 0.102414, 0.177352]"
Cc1cccnc1N1CCN(CC2(C(F)(F)F)CC2)CC1,"[-0.362366, 0.04159, -0.104613, -0.178288, 0.083648, -0.381756, 0.260399, -0.216939, -0.037644, -0.063768, -0.184923, -0.048046, -0.077946, 0.737209, -0.249434, -0.256969, -0.256763, -0.221203, -0.229239, -0.060106, -0.046091, 0.115005, 0.117198, 0.119152, 0.114142, 0.114908, 0.079799, 0.06752, 0.082145, 0.072747, 0.049287, 0.059644, 0.079327, 0.120094, 0.12145, 0.130658, 0.121347, 0.078912, 0.057248, 0.069889, 0.082775]"
S(=O)(=O)(N=C(N(C)C)N(C)C)c1ccc(C)cc1,"[1.20183, -0.614498, -0.613738, -0.654637, 0.485706, -0.179493, -0.21131, -0.212734, -0.089025, -0.22861, -0.212356, -0.11472, -0.071121, -0.157714, 0.184187, -0.382957, -0.156217, -0.073231, 0.092898, 0.095346, 0.116925, 0.106163, 0.101937, 0.097673, 0.107195, 0.109412, 0.101218, 0.107445, 0.111287, 0.102278, 0.121047, 0.117867, 0.12627, 0.122614, 0.122269, 0.118539, 0.122256]"
N=c1nc(N)nc(N)n1-c1ccc(S(=O)(=O)O)cc1,"[-0.794124, 0.594419, -0.670503, 0.653992, -0.663154, -0.660574, 0.605029, -0.662568, -0.280781, 0.22279, -0.139642, -0.060333, -0.117271, 1.2724, -0.593991, -0.600173, -0.639915, -0.053528, -0.168426, 0.320631, 0.35329, 0.356361, 0.345394, 0.366721, 0.145418, 0.132759, 0.464533, 0.129879, 0.141368]"
O1N(C(C)(C)C)C2c3nc4c(n3CC1C2)cccc4,"[-0.243622, -0.124815, 0.315676, -0.40188, -0.40673, -0.4186, 0.017809, 0.265123, -0.496345, 0.150067, 0.088923, -0.095744, -0.081767, 0.162365, -0.255131, -0.185721, -0.105751, -0.123063, -0.160806, 0.11427, 0.114035, 0.116751, 0.116717, 0.112652, 0.124774, 0.124844, 0.114211, 0.11017, 0.109117, 0.091598, 0.097221, 0.078982, 0.112058, 0.12352, 0.114821, 0.101016, 0.102767, 0.120486]"
FC(F)(F)c1c(Br)cncc1Br,"[-0.233774, 0.772918, -0.241571, -0.242241, -0.163604, 0.074402, -0.057232, 0.049928, -0.253544, 0.047802, 0.080921, -0.059699, 0.113488, 0.112205]"
Cn1cnc(S(=O)(=O)Oc2cccc3c2OC(C)(C)C3)c1Cl,"[-0.234274, 0.023449, 0.09753, -0.359219, -0.12397, 1.217935, -0.539416, -0.533859, -0.361269, 0.16368, -0.189744, -0.115118, -0.146963, 0.018467, 0.106018, -0.279138, 0.399254, -0.426756, -0.426543, -0.246229, 0.143287, -0.025643, 0.141129, 0.118025, 0.124492, 0.131017, 0.137838, 0.106211, 0.114749, 0.121759, 0.115474, 0.128529, 0.130355, 0.125809, 0.122028, 0.109328, 0.111778]"
CCC(=N)Nc1ccc(OC)c(CSC2CCCC2)c1,"[-0.305627, -0.183285, 0.49329, -0.792619, -0.444748, 0.194629, -0.15302, -0.221009, 0.203431, -0.198853, -0.130879, 0.0218, -0.16874, -0.187715, 0.039101, -0.163939, -0.117723, -0.114307, -0.150281, -0.208988, 0.104131, 0.104079, 0.098175, 0.088682, 0.099082, 0.301696, 0.292793, 0.121805, 0.116605, 0.107649, 0.09807, 0.09673, 0.122965, 0.102163, 0.068464, 0.069429, 0.067525, 0.061835, 0.065972, 0.063105, 0.064816, 0.076176, 0.074089, 0.123445]"
O=C(NO)[C@@H]1[C@](C(=O)N)(Cc2ccc(OCC#CC)cc2)C1,"[-0.545285, 0.518473, -0.245211, -0.393573, -0.19977, 0.023756, 0.598304, -0.573583, -0.707103, -0.199211, 0.076487, -0.132532, -0.21854, 0.256718, -0.251774, 0.121667, -0.203853, -0.021912, -0.288205, -0.246831, -0.105045, -0.249026, 0.301285, 0.375949, 0.131704, 0.349329, 0.347381, 0.093273, 0.097749, 0.10188, 0.130484, 0.085178, 0.084886, 0.13507, 0.137713, 0.134638, 0.118223, 0.109047, 0.121433, 0.130828]"
O=C(O)C1=C(O)N(c2ccc(Cl)c(F)c2)CC1,"[-0.648915, 0.656831, -0.570194, -0.331575, 0.432217, -0.458567, -0.204934, 0.210366, -0.186539, -0.107366, 0.008422, -0.109638, 0.265578, -0.142457, -0.322457, -0.004179, -0.125768, 0.428854, 0.419872, 0.134619, 0.140517, 0.160165, 0.092408, 0.085743, 0.086849, 0.090149]"
O=C(O)c1nc2n(n1)-c1ccccc1S(=O)(=O)N2,"[-0.508068, 0.609305, -0.510408, 0.169768, -0.524094, 0.468737, 0.019291, -0.278991, 0.186875, -0.14738, -0.037949, -0.090052, -0.055227, -0.202928, 1.210594, -0.543494, -0.550552, -0.534265, 0.415259, 0.139254, 0.126526, 0.125595, 0.132544, 0.379661]"
NS(=O)(=O)c1cnn(-c2ccccn2)c1Cl,"[-0.797461, 1.265557, -0.595161, -0.596597, -0.302698, 0.018066, -0.254079, 0.07065, 0.304812, -0.216286, -0.009267, -0.151419, 0.114983, -0.369605, 0.17451, -0.0055, 0.375437, 0.374916, 0.138608, 0.123988, 0.118417, 0.123487, 0.094637]"
O=C(O)C1Cc2c(cccc2P(=O)(O)O)CN1,"[-0.587172, 0.658642, -0.543654, 0.033915, -0.2256, 0.113027, 0.026342, -0.122983, -0.096343, -0.079513, -0.299403, 1.344666, -0.820774, -0.688371, -0.669745, -0.026949, -0.461553, 0.447079, 0.08739, 0.112824, 0.104416, 0.118811, 0.114776, 0.113455, 0.454367, 0.459419, 0.079692, 0.095345, 0.257894]"
CCOC(=O)c1sc2nc(SC)nc3c2c1NCN3,"[-0.365493, 0.124038, -0.28567, 0.578751, -0.569111, -0.306178, 0.0241, 0.22414, -0.441429, 0.37342, -0.051289, -0.338932, -0.517548, 0.43888, -0.251007, 0.255636, -0.360115, 0.187648, -0.382094, 0.115369, 0.114036, 0.115766, 0.064159, 0.064788, 0.151947, 0.135934, 0.134753, 0.314549, 0.081186, 0.048436, 0.321327]"
C[C@@H]1[C@@H](O)[C@@H](O)[C@H](CN)NN1C(=O)OCc1ccccc1,"[-0.384009, 0.087839, 0.131675, -0.554149, 0.159108, -0.553237, 0.052938, 0.029254, -0.679214, -0.349212, -0.141578, 0.62484, -0.583589, -0.290265, 0.043024, 0.07095, -0.155475, -0.089897, -0.108131, -0.095851, -0.13772, 0.120051, 0.119382, 0.107194, 0.061635, 0.048902, 0.380046, 0.040136, 0.371446, 0.061914, 0.065079, 0.039962, 0.283634, 0.282663, 0.249977, 0.084009, 0.082695, 0.11058, 0.101999, 0.101814, 0.104511, 0.105068]"
O=c1n(Cc2nccn2CC(F)(F)F)nc2c(Cl)cccn12,"[-0.521646, 0.532945, -0.040765, -0.107276, 0.241455, -0.425328, -0.035681, -0.126845, -0.004357, -0.25624, 0.768142, -0.247114, -0.243115, -0.249396, -0.364241, 0.231689, 0.054796, -0.069315, -0.102103, -0.160796, 0.059596, -0.135029, 0.117337, 0.135641, 0.121854, 0.142062, 0.132187, 0.148429, 0.141458, 0.138262, 0.123395]"
O=C(O)c1ncc(Br)cc1C(F)(F)F,"[-0.523311, 0.613547, -0.51249, 0.107943, -0.272038, 0.065293, 0.080571, -0.075832, -0.070555, -0.14762, 0.768578, -0.242909, -0.240445, -0.240481, 0.428349, 0.116383, 0.145016]"
CN(c1ncccc1F)C(CCO)c1ccccc1,"[-0.212239, -0.189211, 0.20117, -0.362508, 0.071961, -0.149558, -0.16759, 0.170605, -0.133777, 0.085032, -0.228709, 0.131432, -0.557137, 0.040521, -0.144982, -0.092507, -0.106239, -0.095724, -0.12333, 0.104322, 0.108791, 0.085227, 0.086441, 0.119047, 0.1429, 0.047719, 0.087314, 0.095257, 0.035546, 0.068692, 0.370686, 0.102247, 0.102129, 0.101272, 0.104737, 0.100465]"
CN1C(=O)C(=C2C=C(O)NN2)C(=O)c2ccccc21,"[-0.217252, -0.112327, 0.483889, -0.559935, -0.364668, 0.30323, -0.407624, 0.459774, -0.472514, -0.322392, -0.217407, 0.397983, -0.540594, -0.128001, -0.077741, -0.141028, -0.063252, -0.209636, 0.170914, 0.123973, 0.106309, 0.105959, 0.190399, 0.434909, 0.31798, 0.303761, 0.108977, 0.107166, 0.106502, 0.112647]"
O(c1c(C(O)C#Cc2c(N)nc(N)nc2C)cc(OC)cc1)C,"[-0.214104, 0.192481, -0.056161, 0.272186, -0.559385, -0.155754, -0.087886, -0.190482, 0.466256, -0.64854, -0.599678, 0.61744, -0.684231, -0.571264, 0.353908, -0.398557, -0.229636, 0.237878, -0.221359, -0.127706, -0.224187, -0.215113, -0.128189, 0.052965, 0.375024, 0.34071, 0.347889, 0.350449, 0.350802, 0.133565, 0.134847, 0.128831, 0.128897, 0.09222, 0.106777, 0.092107, 0.120355, 0.120905, 0.108087, 0.093066, 0.094583]"
CCN1CCCC1Cn1c(N)nc2cc(F)ccc12,"[-0.353427, 0.01396, -0.266943, -0.025797, -0.14127, -0.183504, 0.108704, -0.067042, -0.152932, 0.506353, -0.674556, -0.577803, 0.195174, -0.314536, 0.286052, -0.172809, -0.258521, -0.146126, 0.057443, 0.108683, 0.111505, 0.097073, 0.055818, 0.060715, 0.053075, 0.073139, 0.074209, 0.07092, 0.08462, 0.068033, 0.034779, 0.091288, 0.08234, 0.341156, 0.356165, 0.15471, 0.135563, 0.113788]"
COC(=O)c1ccoc1CNC(C)(C)c1ccccc1OC,"[-0.128119, -0.247325, 0.597173, -0.551234, -0.211194, -0.204992, 0.021542, -0.148727, 0.227235, -0.075823, -0.466585, 0.325011, -0.417165, -0.407466, -0.078821, -0.101725, -0.148113, -0.073732, -0.237148, 0.218158, -0.182752, -0.135973, 0.106682, 0.098878, 0.114343, 0.15253, 0.128453, 0.087089, 0.098177, 0.254164, 0.11386, 0.102127, 0.102725, 0.105409, 0.118275, 0.113793, 0.103639, 0.105334, 0.107223, 0.120455, 0.096454, 0.109921, 0.088245]"
CC1(Cl)CCN(C(=O)OCc2ccccc2)CC1,"[-0.413707, 0.306272, -0.253694, -0.231072, -0.013491, -0.218996, 0.656395, -0.612396, -0.31037, 0.033272, 0.069266, -0.141931, -0.096397, -0.098863, -0.094069, -0.144847, -0.007519, -0.228414, 0.12616, 0.126155, 0.126129, 0.107778, 0.104744, 0.09053, 0.061779, 0.07837, 0.080152, 0.10982, 0.104286, 0.101976, 0.104447, 0.111126, 0.094355, 0.061921, 0.106106, 0.104726]"
COc1cc(C)cc2c(C3(CN)CCCCC3)cn(C)c12,"[-0.133569, -0.199089, 0.192385, -0.345588, 0.157407, -0.365361, -0.263499, -0.024929, -0.089828, 0.094272, 0.020204, -0.703029, -0.167701, -0.119597, -0.122204, -0.12235, -0.166669, -0.125448, 0.058831, -0.224954, -0.027895, 0.11016, 0.099906, 0.098216, 0.123714, 0.116355, 0.111913, 0.113007, 0.097938, 0.066989, 0.064737, 0.280993, 0.281099, 0.068305, 0.066913, 0.065741, 0.061854, 0.066191, 0.064, 0.06353, 0.067851, 0.067182, 0.06645, 0.115759, 0.107694, 0.122489, 0.109628]"
COc1ccc(OC)c(C2(C(=O)O)CC(=O)N(C)C2)c1,"[-0.134519, -0.228019, 0.242205, -0.225431, -0.208226, 0.179371, -0.191231, -0.130611, -0.023908, 0.0096, 0.656737, -0.564258, -0.528074, -0.314225, 0.526637, -0.608966, -0.125986, -0.209819, -0.076167, -0.259508, 0.098817, 0.110838, 0.099329, 0.131009, 0.132283, 0.101917, 0.100285, 0.108824, 0.43661, 0.132228, 0.134242, 0.10652, 0.11301, 0.110674, 0.086119, 0.084142, 0.127552]"
CNC(=O)C1CN(C(=O)c2cncs2)CCN1C(C)C,"[-0.155975, -0.382624, 0.510025, -0.524132, -0.026426, -0.083156, -0.181048, 0.485259, -0.530652, -0.143931, 0.024457, -0.308838, 0.016972, 0.102783, -0.060752, -0.068745, -0.243705, 0.223528, -0.397118, -0.392903, 0.093811, 0.092367, 0.111703, 0.290368, 0.082405, 0.093028, 0.090799, 0.127095, 0.145457, 0.078636, 0.087169, 0.092261, 0.071029, 0.017734, 0.105645, 0.127023, 0.109218, 0.102288, 0.11242, 0.106522]"
O=C(OCc1nc(N=[N+]=[N-])n(C)c1COC(=O)NC)NC,"[-0.599599, 0.695937, -0.334331, 0.041591, 0.087983, -0.52119, 0.360204, -0.315689, 0.424771, -0.204335, -0.020756, -0.216391, 0.004128, 0.023565, -0.343116, 0.698413, -0.600669, -0.428033, -0.149556, -0.418709, -0.148753, 0.095684, 0.080409, 0.121841, 0.111231, 0.128983, 0.107539, 0.086834, 0.322087, 0.091501, 0.113937, 0.093774, 0.312299, 0.113275, 0.089851, 0.095291]"
O=C1NC2c3ccccc3C(=O)N2c2c1cnn2-c1ccccc1,"[-0.576465, 0.572608, -0.481865, 0.230348, 0.016355, -0.130319, -0.061121, -0.096725, -0.067794, -0.083772, 0.492191, -0.47315, -0.252965, 0.226979, -0.260331, 0.024884, -0.31383, 0.067118, 0.140054, -0.159569, -0.087266, -0.093457, -0.080549, -0.124763, 0.323527, 0.061076, 0.125395, 0.11318, 0.116196, 0.119776, 0.134837, 0.128306, 0.107919, 0.106891, 0.10742, 0.128879]"
CCC(C)n1c(-c2ccccc2)cc(C)c(CN)c1=O,"[-0.320749, -0.134229, 0.163341, -0.384274, -0.139328, 0.17609, 0.033849, -0.125528, -0.093263, -0.09497, -0.095403, -0.122255, -0.323766, 0.183998, -0.369513, -0.185364, 0.061365, -0.695156, 0.44477, -0.577077, 0.102433, 0.101772, 0.102974, 0.069685, 0.080622, 0.071342, 0.10284, 0.11918, 0.120079, 0.111665, 0.105317, 0.103708, 0.106359, 0.109929, 0.126134, 0.12691, 0.122702, 0.123118, 0.069486, 0.062483, 0.273424, 0.285299]"
CC1CN(C(=O)c2nn(C)cc2I)CC(C)O1,"[-0.394213, 0.223065, -0.102064, -0.157373, 0.469857, -0.540472, 0.02873, -0.326008, 0.237986, -0.257485, -0.121076, -0.104898, -0.031444, -0.107458, 0.217912, -0.391244, -0.33252, 0.119142, 0.118903, 0.121116, 0.032524, 0.089512, 0.107106, 0.139409, 0.124734, 0.125145, 0.149088, 0.094709, 0.089572, 0.018914, 0.119129, 0.119019, 0.120683]"
N#Cc1c[nH]c2nc(SCc3ccccc3)ncc12,"[-0.455758, 0.292803, -0.074928, 0.021287, -0.272178, 0.351204, -0.448612, 0.349135, -0.080849, -0.18186, 0.111387, -0.152079, -0.089971, -0.103568, -0.093681, -0.145256, -0.40214, 0.141628, -0.120285, 0.145162, 0.339419, 0.111877, 0.113531, 0.110959, 0.105024, 0.105112, 0.106289, 0.109307, 0.107042]"
Cc1c(C)c2c(c(C)c1N)CC(C)(CNCCc1ccccc1)O2,"[-0.344398, -0.016482, -0.013012, -0.342753, 0.123313, -0.074106, 0.00282, -0.34399, 0.128157, -0.664338, -0.24223, 0.331808, -0.418593, -0.084404, -0.398594, 0.019224, -0.197538, 0.110685, -0.162558, -0.09397, -0.116916, -0.098207, -0.15966, -0.292697, 0.117804, 0.110865, 0.106169, 0.118902, 0.109002, 0.110041, 0.12058, 0.107681, 0.111601, 0.299711, 0.301061, 0.099845, 0.095286, 0.118443, 0.124789, 0.117107, 0.0618, 0.082198, 0.241371, 0.063525, 0.038721, 0.085949, 0.089584, 0.106141, 0.098925, 0.101755, 0.101866, 0.107716]"
CS(=O)(=O)Nc1c(-c2ccccc2)oc2ccccc2c1=O,"[-0.539713, 1.283229, -0.591295, -0.617189, -0.520466, -0.016385, 0.168194, 0.014103, -0.115088, -0.089029, -0.088513, -0.093608, -0.121662, -0.1723, 0.24673, -0.202131, -0.052262, -0.114641, -0.069568, -0.135057, 0.367107, -0.47887, 0.195503, 0.189333, 0.195246, 0.309658, 0.119717, 0.112077, 0.108947, 0.110682, 0.114789, 0.14166, 0.109318, 0.113344, 0.118139]"
CC1COC(CO)CN1C(=O)C1(Cc2ccccc2)CC1,"[-0.385159, 0.128959, 0.012782, -0.316895, 0.130966, 0.054862, -0.553446, -0.090149, -0.195335, 0.462066, -0.561573, 0.04214, -0.201013, 0.111138, -0.143361, -0.09673, -0.113096, -0.100469, -0.162755, -0.252203, -0.23107, 0.117656, 0.114454, 0.11452, 0.061276, 0.057495, 0.084835, 0.041692, 0.076234, 0.057954, 0.379369, 0.081832, 0.103113, 0.088835, 0.092749, 0.111284, 0.103153, 0.099268, 0.101302, 0.102062, 0.115836, 0.117195, 0.116605, 0.121626]"
CN(C)CC(C(=O)c1cccc(Cl)c1)=[N+]1CCOCC1,"[-0.233654, -0.070568, -0.233063, -0.137322, 0.186895, 0.336881, -0.394854, -0.023499, -0.112692, -0.055187, -0.120154, 0.160355, -0.103212, -0.139704, 0.073206, -0.084912, 0.040395, -0.269602, 0.038153, -0.093079, 0.099784, 0.116727, 0.099096, 0.098589, 0.110123, 0.117094, 0.133142, 0.136457, 0.096754, 0.122947, 0.137284, 0.140039, 0.11269, 0.120684, 0.102072, 0.075831, 0.080388, 0.088334, 0.12442, 0.123162]"
FC(F)(F)c1ccc(C#Cc2nncc(C)n2)cc1,"[-0.245409, 0.757051, -0.25365, -0.253495, -0.112013, -0.084317, -0.102133, 0.127853, -0.037527, -0.170514, 0.396802, -0.255237, -0.115802, -0.059044, 0.338067, -0.416253, -0.391472, -0.104217, -0.085152, 0.126287, 0.124624, 0.126429, 0.145885, 0.145696, 0.139425, 0.1307, 0.127418]"
CC1OC(O)C(C(=O)NCCCCCN)C(O)C1O,"[-0.411666, 0.219289, -0.386849, 0.416558, -0.580058, -0.288649, 0.568741, -0.553578, -0.432591, 0.0292, -0.15698, -0.119434, -0.172583, 0.072988, -0.698623, 0.181094, -0.54028, 0.100786, -0.545748, 0.12567, 0.124006, 0.117626, 0.054483, 0.039371, 0.388417, 0.112189, 0.286334, 0.061357, 0.080428, 0.082704, 0.073529, 0.06008, 0.064783, 0.065422, 0.068277, 0.053558, 0.052461, 0.276171, 0.281318, 0.02176, 0.365387, 0.053545, 0.389503]"
Cn1c(-c2nc(C3CCOC3)no2)cc2ccc(Cl)cc12,"[-0.216388, -0.006923, 0.025837, 0.348841, -0.48732, 0.32315, -0.057014, -0.180189, 0.070773, -0.303611, 0.041444, -0.294547, -0.085179, -0.233617, 0.009153, -0.095336, -0.196685, 0.170862, -0.137943, -0.265108, 0.141055, 0.127302, 0.11796, 0.11747, 0.09712, 0.093025, 0.09082, 0.064271, 0.04483, 0.076489, 0.052306, 0.150353, 0.123628, 0.130624, 0.142548]"
Cc1cc(C(F)(F)F)c(C#N)c(S(C)(=O)=O)n1,"[-0.419983, 0.371591, -0.174472, -0.072057, 0.752683, -0.234765, -0.235351, -0.233381, 0.017327, 0.253647, -0.370386, 0.064365, 1.133618, -0.520822, -0.583236, -0.582061, -0.338731, 0.146381, 0.14661, 0.141963, 0.155186, 0.186662, 0.186617, 0.208593]"
CCOc1ccc(CCNS(=O)(=O)c2ccccc2)s1,"[-0.363682, 0.126207, -0.22689, 0.185605, -0.307582, -0.161422, 0.021895, -0.172974, 0.044851, -0.547284, 1.148546, -0.575891, -0.593074, -0.112175, -0.08323, -0.085256, -0.072147, -0.091465, -0.082511, -0.035139, 0.118441, 0.11902, 0.114894, 0.065487, 0.062639, 0.138037, 0.125463, 0.103295, 0.101413, 0.077293, 0.051017, 0.322902, 0.12263, 0.112403, 0.111357, 0.116063, 0.121264]"
CC1(C)CC(NC(=O)c2cccnc2SC(F)F)CC(C)(C)N1,"[-0.42077, 0.354146, -0.407866, -0.259671, 0.200894, -0.44857, 0.528363, -0.534953, -0.10367, -0.053349, -0.134869, 0.104373, -0.341945, 0.208604, -0.186269, 0.428216, -0.204282, -0.184646, -0.2724, 0.351384, -0.411435, -0.413076, -0.521167, 0.115838, 0.113613, 0.111438, 0.10733, 0.109241, 0.110713, 0.098716, 0.087212, 0.057372, 0.287913, 0.124735, 0.125717, 0.097522, 0.061478, 0.096891, 0.090197, 0.116921, 0.118676, 0.111914, 0.107589, 0.113657, 0.109324, 0.248954]"
COc1ccc(S(=O)(=O)c2csc3c(=O)[nH]cnc23)cc1,"[-0.134442, -0.203819, 0.285107, -0.206805, -0.059092, -0.147594, 1.069278, -0.568055, -0.566664, -0.169711, -0.151697, 0.184478, -0.222816, 0.548205, -0.557128, -0.369433, 0.27493, -0.406144, 0.237007, -0.046252, -0.235971, 0.100174, 0.114821, 0.1012, 0.138155, 0.12512, 0.161263, 0.347074, 0.101098, 0.127138, 0.130575]"
CN(CC1CCCCC1)C(=O)C1C=c2ccsc2=N1,"[-0.221419, -0.097496, -0.065, 0.007708, -0.150749, -0.119067, -0.121016, -0.121476, -0.151857, 0.460681, -0.5635, 0.042465, -0.146436, 0.024227, -0.145646, -0.130672, 0.009467, 0.189151, -0.413305, 0.114949, 0.097892, 0.097455, 0.074965, 0.077925, 0.056337, 0.071438, 0.069839, 0.06496, 0.061021, 0.060183, 0.060255, 0.06374, 0.066714, 0.069258, 0.0637, 0.107537, 0.143482, 0.137119, 0.15517]"
NC(=O)C1CC(=O)N(C2CC2)C1c1ccc(F)c(F)c1,"[-0.692032, 0.617566, -0.581337, -0.133541, -0.283008, 0.524762, -0.569377, -0.201852, 0.113493, -0.261434, -0.24277, 0.065799, 0.060824, -0.124266, -0.195867, 0.172611, -0.13696, 0.186134, -0.136022, -0.251659, 0.339455, 0.349847, 0.093187, 0.126232, 0.127829, 0.072701, 0.118302, 0.114687, 0.131361, 0.115908, 0.066868, 0.112895, 0.147435, 0.152228]"
O=C(Nc1nc(-c2ccco2)cs1)C(c1ccccc1)n1cccc1,"[-0.481065, 0.523324, -0.400914, 0.32239, -0.43395, 0.157152, 0.157087, -0.235319, -0.203476, 0.026885, -0.142458, -0.282355, 0.076167, -0.05398, 0.05098, -0.138289, -0.091662, -0.090095, -0.08235, -0.137073, 0.035634, -0.122029, -0.206124, -0.212069, -0.085916, 0.335628, 0.153486, 0.143691, 0.115125, 0.168762, 0.103134, 0.111055, 0.108977, 0.104133, 0.107244, 0.113296, 0.11933, 0.124249, 0.128921, 0.112472]"
Cc1ccc2nc(N=C(N)NC(=O)Cc3ccccc3)nc(C)c2c1,"[-0.375401, 0.147209, -0.127274, -0.16375, 0.238154, -0.505714, 0.561625, -0.652746, 0.650507, -0.656432, -0.476537, 0.608756, -0.524114, -0.319, 0.123525, -0.157934, -0.088226, -0.108603, -0.093511, -0.153476, -0.479485, 0.344828, -0.411299, -0.095057, -0.183424, 0.119522, 0.118601, 0.118419, 0.113993, 0.12048, 0.345512, 0.329128, 0.324723, 0.137858, 0.123957, 0.109311, 0.103381, 0.103849, 0.105524, 0.109208, 0.133025, 0.135872, 0.13654, 0.108478]"
O=C(N1CCCn2ncnc21)C1(c2ccccc2)CCOCC1,"[-0.456487, 0.505353, -0.264905, -0.006623, -0.173911, -0.034972, 0.055722, -0.367022, 0.154332, -0.49715, 0.365199, -0.005133, 0.05424, -0.140562, -0.084, -0.107245, -0.084428, -0.151265, -0.215529, 0.06892, -0.29801, 0.067386, -0.211858, 0.076659, 0.076657, 0.115633, 0.099612, 0.103039, 0.083397, 0.118885, 0.109532, 0.106595, 0.105881, 0.102721, 0.106752, 0.091325, 0.100837, 0.071514, 0.043336, 0.075071, 0.045261, 0.095789, 0.099451]"
S(=O)(=O)(Nc1c(F)c(F)c(F)c(F)c1F)N,"[1.363608, -0.582374, -0.56855, -0.529605, 0.060485, 0.101527, -0.10152, 0.076707, -0.093699, 0.087572, -0.092691, 0.077853, -0.094143, 0.107511, -0.094595, -0.832276, 0.347038, 0.381516, 0.385637]"
N#Cc1c(N)nc2c(c1-c1ccc(CO)o1)CC1(CCNCC1)CC2,"[-0.474184, 0.305648, -0.180428, 0.442606, -0.660465, -0.486496, 0.267295, -0.054735, 0.024907, 0.171613, -0.204255, -0.245937, 0.187824, 0.044423, -0.532691, -0.1801, -0.209573, 0.148915, -0.21365, 0.021236, -0.453088, 0.034264, -0.201764, -0.18153, -0.1931, 0.348769, 0.348997, 0.153228, 0.156225, 0.067831, 0.090774, 0.357422, 0.075171, 0.08903, 0.079034, 0.078061, 0.047691, 0.064462, 0.238727, 0.047846, 0.042883, 0.084258, 0.087069, 0.081971, 0.080148, 0.103836, 0.099834]"
Cc1c(Br)cccc1CS(=O)c1nc(C2CC2)n[nH]1,"[-0.369817, 0.073026, 0.056825, -0.12931, -0.136504, -0.079539, -0.136539, 0.060821, -0.283869, 0.549775, -0.584084, 0.177667, -0.477641, 0.3278, -0.078858, -0.216606, -0.21615, -0.3212, -0.128197, 0.125871, 0.122124, 0.128474, 0.123541, 0.113192, 0.112975, 0.148963, 0.130415, 0.109278, 0.117543, 0.11501, 0.11566, 0.119497, 0.329857]"
Cc1nn(Cc2nn(-c3ccccc3)c3c2CCC3)c(N)c1C#N,"[-0.384393, 0.248457, -0.395783, 0.058831, -0.072171, 0.103066, -0.371635, 0.099507, 0.154396, -0.170029, -0.077485, -0.113036, -0.079126, -0.179534, 0.085647, -0.101936, -0.126524, -0.101181, -0.177848, 0.317209, -0.635598, -0.272436, 0.323483, -0.499848, 0.133886, 0.137114, 0.132109, 0.103758, 0.123714, 0.119302, 0.111348, 0.107213, 0.110211, 0.114569, 0.082957, 0.079853, 0.077759, 0.076987, 0.093722, 0.096593, 0.321684, 0.345186]"
Cc1ccc(Cl)c(OC(=O)CNC(=O)CC(C)(C)C)c1,"[-0.377525, 0.177028, -0.158648, -0.131432, 0.037109, -0.093394, 0.206778, -0.292367, 0.605627, -0.485632, -0.126462, -0.419356, 0.589345, -0.55974, -0.323744, 0.294621, -0.389896, -0.39684, -0.392475, -0.241985, 0.123396, 0.120487, 0.122452, 0.117997, 0.129578, 0.119728, 0.110271, 0.297815, 0.117114, 0.112696, 0.101894, 0.106007, 0.112235, 0.110527, 0.105746, 0.105182, 0.112928, 0.101866, 0.104476, 0.146595]"
S(=O)(=O)(OC[C@]12OC(C)(C)O[C@H]1[C@@H]1OC(=O)O[C@@H]1CO2)N,"[1.370015, -0.558664, -0.573254, -0.358093, -0.039727, 0.357665, -0.390884, 0.559797, -0.475756, -0.468282, -0.347849, 0.042188, 0.110401, -0.32705, 0.761403, -0.551864, -0.322131, 0.120024, -0.007484, -0.303757, -0.804212, 0.097075, 0.111627, 0.140522, 0.137797, 0.137911, 0.138875, 0.144238, 0.128239, 0.088619, 0.08898, 0.086939, 0.075542, 0.114059, 0.347833, 0.369261]"
CNC(c1ccc(F)cc1F)C(F)(F)C(F)(F)F,"[-0.17032, -0.377434, 0.00497, -0.102245, -0.071046, -0.246898, 0.33717, -0.156831, -0.355811, 0.289866, -0.143667, 0.315642, -0.17349, -0.189531, 0.646252, -0.217589, -0.226326, -0.224973, 0.101626, 0.103075, 0.073758, 0.245764, 0.094526, 0.119779, 0.146604, 0.17713]"
CN(C)C(Cn1ccnc1-c1ccccn1)c1ccccn1,"[-0.232251, -0.121457, -0.228384, 0.021093, -0.075767, 0.011689, -0.115683, -0.050811, -0.425594, 0.182304, 0.177007, -0.160478, -0.042277, -0.163378, 0.090413, -0.335797, 0.201788, -0.186921, -0.037938, -0.155649, 0.089027, -0.33871, 0.096327, 0.074383, 0.103504, 0.10265, 0.078412, 0.102698, 0.062509, 0.088768, 0.082404, 0.123619, 0.115591, 0.119695, 0.114198, 0.114567, 0.082663, 0.120222, 0.111895, 0.117893, 0.085773]"
O=C(O)[C@]1(O)C=C(c2cn(-c3ccc(F)cc3)nn2)[C@@H](O)[C@H](O)C1,"[-0.538197, 0.60619, -0.541897, 0.235116, -0.550408, -0.190288, 0.006961, 0.098923, -0.136208, 0.134349, 0.12226, -0.125794, -0.205075, 0.298792, -0.162438, -0.207962, -0.139623, -0.12623, -0.252104, 0.143276, -0.561432, 0.213665, -0.564233, -0.280133, 0.432273, 0.382302, 0.12131, 0.15502, 0.128724, 0.1512, 0.149659, 0.131305, 0.052555, 0.363547, 0.047739, 0.377276, 0.116411, 0.113169]"
Cc1cc(C(C#N)c2ccc(F)cc2)n2ncnc2n1,"[-0.413401, 0.382563, -0.300882, 0.206933, -0.093817, 0.302979, -0.427579, 0.050152, -0.106529, -0.215805, 0.307324, -0.163579, -0.214844, -0.106997, 0.059638, -0.341415, 0.203433, -0.494539, 0.429461, -0.438086, 0.146385, 0.144606, 0.133971, 0.142651, 0.138459, 0.125825, 0.148231, 0.149102, 0.118091, 0.127669]"
O=c1n(Cc2ccccc2Cl)nc2n1-c1ccccc1SC2,"[-0.525072, 0.530164, -0.06464, -0.058501, 0.021139, -0.12632, -0.09876, -0.076275, -0.157198, 0.101566, -0.085971, -0.357004, 0.308557, -0.243, 0.159015, -0.163434, -0.090324, -0.099166, -0.12838, -0.02772, -0.042785, -0.224557, 0.09843, 0.109802, 0.114611, 0.106128, 0.113107, 0.126174, 0.13723, 0.110665, 0.111337, 0.119324, 0.162868, 0.138993]"
Cc1c(C#N)c(N)n(-c2cc(F)c(F)c(F)c2)c1C,"[-0.342486, 0.006419, -0.244449, 0.314001, -0.507866, 0.333083, -0.655559, -0.14837, 0.230322, -0.295202, 0.22377, -0.120745, 0.047662, -0.098504, 0.224355, -0.119997, -0.299865, 0.09413, -0.375452, 0.117162, 0.119601, 0.120901, 0.329159, 0.342835, 0.164397, 0.163551, 0.117992, 0.124312, 0.134843]"
Cc1ccc(-n2ncc3c(C(C)C)nnc(SCC(N)=O)c23)cc1,"[-0.378689, 0.170507, -0.141342, -0.14631, 0.114432, 0.100203, -0.25362, -0.028697, -0.074217, 0.180053, 0.068171, -0.356254, -0.356239, -0.265251, -0.193586, 0.096467, -0.022087, -0.287975, 0.642507, -0.689572, -0.603614, 0.050096, -0.15211, -0.144875, 0.122053, 0.124704, 0.120601, 0.117864, 0.128699, 0.129453, 0.065218, 0.112763, 0.1111, 0.104058, 0.111353, 0.104741, 0.112902, 0.143358, 0.157459, 0.349524, 0.310874, 0.128055, 0.117222]"
O=C(NCC1CC1)C1CCN(c2ccccc2-n2cccc2)C1=O,"[-0.581442, 0.557692, -0.421105, 0.010341, -0.03271, -0.236925, -0.24519, -0.215981, -0.14777, -0.017526, -0.188704, 0.11914, -0.155413, -0.089927, -0.087082, -0.161081, 0.090316, 0.000209, -0.083431, -0.199289, -0.20358, -0.091175, 0.505103, -0.531084, 0.305271, 0.074258, 0.071523, 0.081286, 0.110385, 0.113492, 0.110043, 0.112525, 0.125967, 0.10147, 0.088947, 0.06903, 0.075732, 0.12955, 0.109368, 0.110713, 0.122407, 0.119542, 0.129357, 0.127523, 0.118223]"
CNC(C)c1cc(F)ccc1Sc1nccn1C,"[-0.173992, -0.430241, 0.179945, -0.404187, 0.068942, -0.271831, 0.315613, -0.163756, -0.227594, -0.094949, 0.009341, -0.090788, 0.18951, -0.394685, -0.045849, -0.143366, 0.047957, -0.226422, 0.065917, 0.095623, 0.087727, 0.244918, 0.046689, 0.106388, 0.109855, 0.098382, 0.13895, 0.145506, 0.108556, 0.117694, 0.135731, 0.10863, 0.129131, 0.116658]"
CC1CC(C)CN(S(=O)(=O)N2c3ccccc3CC2C(N)=O)C1,"[-0.361124, 0.066016, -0.196199, 0.063138, -0.36154, -0.037251, -0.311997, 1.166676, -0.550204, -0.527098, -0.337471, 0.153904, -0.18924, -0.093787, -0.121547, -0.135813, 0.042342, -0.20043, 0.024385, 0.592482, -0.697033, -0.564186, -0.046727, 0.108772, 0.105441, 0.105393, 0.052351, 0.080731, 0.073374, 0.059557, 0.107304, 0.094858, 0.104637, 0.064843, 0.078898, 0.129069, 0.106569, 0.101804, 0.115889, 0.102885, 0.114678, 0.080716, 0.330942, 0.34957, 0.067639, 0.086782]"
CS(=O)c1cc(C(F)(F)F)ccc1C(=O)O,"[-0.467455, 0.589767, -0.591749, -0.03821, -0.085, -0.106241, 0.760194, -0.247988, -0.24568, -0.249615, -0.070775, -0.081189, -0.060178, 0.645838, -0.526936, -0.546801, 0.165456, 0.164299, 0.159742, 0.129941, 0.130313, 0.13242, 0.439846]"
COc1ccc(Cn2cccc2C2=NC(C)(C)CO2)cc1,"[-0.134547, -0.216133, 0.264411, -0.21645, -0.11764, 0.039526, -0.073011, 0.040879, -0.070639, -0.207452, -0.192003, -0.015106, 0.371334, -0.538131, 0.333354, -0.405371, -0.406168, -0.015312, -0.275878, -0.111785, -0.242282, 0.097135, 0.110776, 0.09664, 0.131309, 0.113216, 0.09191, 0.087016, 0.111913, 0.12977, 0.134238, 0.114943, 0.11464, 0.119182, 0.115195, 0.11532, 0.118763, 0.078686, 0.076644, 0.110578, 0.120529]"
CCOC(=O)c1nccnc1Oc1ccccc1Br,"[-0.364545, 0.124931, -0.276996, 0.561112, -0.519546, -0.039967, -0.244718, 0.014742, 0.099408, -0.365662, 0.369779, -0.229883, 0.213728, -0.177179, -0.074327, -0.090877, -0.122252, 0.011434, -0.084792, 0.117259, 0.116823, 0.115546, 0.070062, 0.066324, 0.101998, 0.106959, 0.146612, 0.112492, 0.114427, 0.127109]"
Cc1nc2cc(CC(C)(C)Br)ccc2n1C,"[-0.419244, 0.37043, -0.530592, 0.153728, -0.218177, 0.108716, -0.241008, 0.339918, -0.404767, -0.408815, -0.284028, -0.166137, -0.185937, 0.063304, -0.054672, -0.208482, 0.137035, 0.153182, 0.137595, 0.127184, 0.100547, 0.100424, 0.123836, 0.128187, 0.128654, 0.126087, 0.128556, 0.129982, 0.102227, 0.115037, 0.110975, 0.10991, 0.126344]"
Brc1ccc(CC2C=C3CCN=C3N2)cc1,"[-0.148751, 0.107753, -0.135805, -0.129229, 0.106501, -0.229723, 0.177465, -0.222274, 0.022807, -0.180361, 0.027596, -0.517993, 0.342903, -0.438111, -0.132531, -0.13645, 0.123249, 0.11264, 0.098004, 0.096898, 0.052833, 0.129934, 0.097577, 0.097321, 0.063495, 0.065293, 0.31022, 0.115442, 0.123298]"
Cn1c(-c2ccco2)c(-c2nc(CC(=O)O)cs2)c2ccccc12,"[-0.222826, 0.012943, 0.041213, 0.142647, -0.210638, -0.204801, 0.036649, -0.15795, -0.137533, 0.186361, -0.390059, 0.239571, -0.330371, 0.715121, -0.56139, -0.56428, -0.287124, 0.028512, -0.002127, -0.116662, -0.123211, -0.099563, -0.191822, 0.103692, 0.125626, 0.115069, 0.117173, 0.154443, 0.150052, 0.11831, 0.146217, 0.146982, 0.424467, 0.17087, 0.102087, 0.102347, 0.103663, 0.116343]"
Cn1ccc(C(CN)C2CCCN2Cc2ccccc2)c1,"[-0.225509, 0.080995, -0.117063, -0.273863, 0.012867, -0.07972, 0.041776, -0.696123, 0.0925, -0.178956, -0.140308, -0.025788, -0.218833, -0.073346, 0.087205, -0.163042, -0.096515, -0.113824, -0.097962, -0.137702, -0.170333, 0.109156, 0.106865, 0.122979, 0.11217, 0.125618, 0.072015, 0.056469, 0.052983, 0.277992, 0.263125, 0.042795, 0.074551, 0.068543, 0.066978, 0.070475, 0.067202, 0.050064, 0.058099, 0.077768, 0.103433, 0.100301, 0.098316, 0.101774, 0.098978, 0.114896]"
Brc1c(C(OC)c2nc[nH]c2)scc1,"[-0.096475, 0.047167, -0.089854, 0.138171, -0.264637, -0.126619, 0.097344, -0.445135, 0.145505, -0.248546, -0.109661, 0.095991, -0.172877, -0.160333, 0.068499, 0.103498, 0.079202, 0.086077, 0.105243, 0.320259, 0.130223, 0.158961, 0.137999]"
CCOC(=O)Cc1c(Cl)cncc1C(F)(F)F,"[-0.367972, 0.127012, -0.290529, 0.620389, -0.536279, -0.344269, 0.128236, 0.056583, -0.073628, 0.053315, -0.294487, 0.098404, -0.215231, 0.772393, -0.251626, -0.238528, -0.244318, 0.117535, 0.116714, 0.118423, 0.066359, 0.069759, 0.147619, 0.148937, 0.113007, 0.102182]"
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,"[-0.497784, 0.3549, 0.046803, -0.442844, 0.11695, -0.005717, -0.086003, -0.26175, 0.337501, -0.508304, -0.22409, -0.085628, -0.17516, 0.302082, -0.426041, 0.397268, -0.492442, -0.419465, 0.375273, -0.461413, -0.276762, 0.38464, 0.110273, 0.132031, 0.409526, 0.136599, 0.114462, 0.15977, 0.414874, 0.159489, 0.410961]"
NC1=Nc2nc3ccccc3n2C(C2CCCCC2)N1,"[-0.677706, 0.623617, -0.610478, 0.472787, -0.537291, 0.154491, -0.169332, -0.125696, -0.117959, -0.194942, 0.101257, -0.224619, 0.25299, -0.041214, -0.156078, -0.12297, -0.122717, -0.117389, -0.149664, -0.510552, 0.355836, 0.356329, 0.120115, 0.099219, 0.099795, 0.104319, 0.047275, 0.071164, 0.078829, 0.079043, 0.066482, 0.075508, 0.065393, 0.064526, 0.068434, 0.070693, 0.074903, 0.074431, 0.30117]"
COC(=O)C1=C(CSc2n[nH]c(=O)n2C2CC2)CCO1,"[-0.129416, -0.229374, 0.545011, -0.516924, 0.017577, 0.021457, -0.160302, -0.074472, 0.201953, -0.302517, -0.264729, 0.585486, -0.598308, -0.193808, 0.111305, -0.25772, -0.237383, -0.193537, 0.078389, -0.249844, 0.106063, 0.10997, 0.113981, 0.120922, 0.138397, 0.336117, 0.080488, 0.118732, 0.116504, 0.133483, 0.122911, 0.096839, 0.105271, 0.073883, 0.073597]"
Cc1c(N2CCNCC2)cc(Cl)c2c1NC(=O)C(C)CO2,"[-0.359403, -0.002696, 0.122169, -0.206275, -0.047049, 0.010249, -0.457916, -0.016873, -0.055172, -0.259848, 0.059996, -0.122852, 0.092623, 0.084961, -0.388615, 0.55158, -0.584631, -0.07959, -0.344652, 0.04586, -0.242633, 0.123502, 0.120007, 0.123361, 0.079792, 0.055032, 0.057392, 0.054253, 0.247431, 0.081527, 0.059066, 0.079241, 0.05795, 0.134268, 0.299957, 0.113075, 0.110679, 0.114184, 0.116008, 0.09173, 0.082311]"
NC(=O)CNC1(Cc2ccc(Br)cc2)CCCCC1,"[-0.718807, 0.612223, -0.576427, -0.126759, -0.474503, 0.259733, -0.254434, 0.116165, -0.130294, -0.141065, 0.107161, -0.150643, -0.140172, -0.119686, -0.193372, -0.114738, -0.116823, -0.116878, -0.210653, 0.347133, 0.349441, 0.098542, 0.098427, 0.241988, 0.089319, 0.094157, 0.116914, 0.122886, 0.121552, 0.109456, 0.075562, 0.082285, 0.066768, 0.068091, 0.061674, 0.062441, 0.058685, 0.0669, 0.069793, 0.087958]"
NC1CC2CCC(C1)N2S(=O)(=O)CCCC(=O)O,"[-0.724728, 0.225084, -0.234455, 0.140033, -0.18484, -0.188282, 0.146782, -0.229831, -0.382404, 1.158441, -0.58842, -0.572643, -0.310523, -0.06969, -0.297424, 0.705315, -0.585823, -0.559671, 0.285347, 0.284278, 0.011944, 0.090514, 0.085394, 0.067808, 0.084206, 0.0832, 0.084582, 0.082963, 0.064731, 0.088339, 0.084268, 0.148532, 0.137146, 0.093074, 0.085644, 0.126735, 0.138048, 0.426327]"
O=C(NO)C(COc1ccc(-c2ccccc2)cc1)(CO)C,"[-0.517595, 0.484508, -0.251779, -0.39149, -0.000279, 0.005994, -0.22838, 0.256767, -0.209191, -0.117262, 0.03021, 0.064992, -0.149925, -0.090637, -0.113163, -0.090311, -0.148522, -0.110407, -0.238677, 0.082128, -0.552152, -0.372247, 0.294501, 0.379327, 0.07134, 0.066455, 0.131968, 0.107766, 0.107353, 0.101342, 0.102989, 0.100778, 0.107355, 0.10814, 0.122679, 0.080477, 0.0469, 0.367732, 0.123887, 0.111067, 0.125361]"
CSc1nc2nc(N)c(C#N)c(-c3ccc(C)cc3)n2n1,"[-0.342305, -0.001638, 0.290648, -0.515643, 0.458268, -0.508808, 0.469187, -0.636187, -0.223799, 0.29695, -0.446301, 0.197926, 0.001306, -0.098688, -0.157076, 0.180032, -0.382872, -0.157222, -0.097293, 0.04865, -0.370263, 0.143227, 0.140603, 0.158542, 0.354799, 0.359696, 0.111931, 0.117186, 0.125844, 0.124827, 0.121169, 0.120304, 0.116999]"
s1c(=O)n(C)c(C)c1-c1nc(NCc2cnccc2)ncc1,"[-0.050255, 0.425197, -0.49791, -0.086479, -0.209442, 0.228634, -0.387919, -0.18464, 0.303778, -0.478347, 0.521012, -0.408556, -0.013625, 0.026402, 0.036646, -0.349458, 0.082739, -0.142364, -0.08722, -0.459414, 0.162753, -0.297191, 0.13221, 0.119587, 0.116413, 0.136983, 0.140846, 0.130087, 0.292382, 0.089269, 0.084083, 0.088976, 0.086662, 0.119264, 0.111677, 0.089937, 0.127285]"
O(c1ccc(N2C=C(c3ccccc3)C3c4nncn4C=NC23)cc1)C,"[-0.222103, 0.238556, -0.196777, -0.169999, 0.159958, -0.162935, -0.065488, -0.046787, 0.079763, -0.133987, -0.095678, -0.105789, -0.0984, -0.145648, -0.131867, 0.261082, -0.25992, -0.266882, 0.089268, -0.090334, 0.206898, -0.375547, 0.20887, -0.169268, -0.226268, -0.128227, 0.129393, 0.116331, 0.125607, 0.096995, 0.10687, 0.099221, 0.100359, 0.100002, 0.114571, 0.141274, 0.12292, 0.059455, 0.121458, 0.120563, 0.107678, 0.093553, 0.091259]"
Cc1cc(NC(=O)C2CCCCC2C(=O)O)n(C2CCCC2)n1,"[-0.380678, 0.253351, -0.385584, 0.239523, -0.463605, 0.562943, -0.564739, -0.105239, -0.153235, -0.120464, -0.12156, -0.139053, -0.129427, 0.670215, -0.574363, -0.526438, 0.047576, 0.117031, -0.177275, -0.112651, -0.109313, -0.178101, -0.375697, 0.124854, 0.123245, 0.127047, 0.159909, 0.326205, 0.098255, 0.068019, 0.067617, 0.077497, 0.069226, 0.06853, 0.072953, 0.081201, 0.078062, 0.11087, 0.42081, 0.061397, 0.084312, 0.080352, 0.06911, 0.06357, 0.06269, 0.068392, 0.083631, 0.079033]"
Nc1ccccc1C(O)CSc1cccc(Br)c1,"[-0.661202, 0.266474, -0.226552, -0.076438, -0.15502, -0.118853, -0.083638, 0.242227, -0.549788, -0.222474, -0.142956, 0.093973, -0.135087, -0.063099, -0.136188, 0.124865, -0.132156, -0.176599, 0.301663, 0.314964, 0.114897, 0.099483, 0.100177, 0.101616, 0.036883, 0.366741, 0.108936, 0.117433, 0.12116, 0.114522, 0.124758, 0.129274]"
N#CNC(=NC(c1ccccc1)(C)C)Nc1ccncc1,"[-0.523348, 0.441874, -0.413871, 0.528183, -0.464795, 0.333495, 0.037393, -0.140515, -0.09968, -0.110402, -0.097131, -0.146074, -0.404914, -0.406796, -0.458656, 0.288218, -0.264427, 0.113985, -0.388213, 0.120633, -0.263914, 0.34766, 0.091771, 0.103449, 0.100438, 0.10272, 0.103632, 0.114349, 0.121325, 0.119424, 0.116558, 0.124889, 0.122062, 0.316102, 0.135449, 0.085855, 0.086876, 0.126397]"
Cn1nccc1C(=O)N1CCCC1(c1ccccc1)C(F)(F)F,"[-0.255375, 0.212373, -0.330534, -0.014386, -0.251248, -0.022437, 0.457879, -0.526133, -0.20022, -0.012846, -0.125358, -0.181763, 0.032535, 0.042851, -0.119292, -0.09018, -0.101981, -0.0871, -0.137079, 0.712349, -0.251167, -0.235654, -0.232969, 0.138339, 0.116122, 0.132402, 0.123364, 0.148238, 0.076528, 0.073381, 0.096474, 0.08676, 0.107276, 0.100888, 0.091492, 0.106137, 0.10674, 0.107404, 0.106191]"
s1c2c(nc1N=C(NC(=O)OCC)N)cccc2,"[-0.050708, -0.02169, 0.19353, -0.468324, 0.37819, -0.603318, 0.659368, -0.510642, 0.735449, -0.574761, -0.314242, 0.127892, -0.36373, -0.647087, -0.173474, -0.100936, -0.115018, -0.131396, 0.348625, 0.066402, 0.069439, 0.119597, 0.117288, 0.117247, 0.339818, 0.351284, 0.122591, 0.10443, 0.106296, 0.11788]"
COc1ncc(CNCc2ccccc2OC)s1,"[-0.117786, -0.194964, 0.340551, -0.444359, -0.013226, -0.031525, -0.002812, -0.417863, -0.012382, -0.027816, -0.129558, -0.138085, -0.077777, -0.242041, 0.214328, -0.203727, -0.130975, -0.044651, 0.113806, 0.108099, 0.108487, 0.120741, 0.084058, 0.057282, 0.234963, 0.04362, 0.072563, 0.108294, 0.100014, 0.105757, 0.117006, 0.109194, 0.096346, 0.094441]"
NCCc1nc2c(Cl)cc(Cl)c(Cl)c2s1,"[-0.698882, 0.090769, -0.220548, 0.244052, -0.379309, 0.128285, 0.108403, -0.084937, -0.209273, 0.106788, -0.084895, 0.047598, -0.072858, -0.057424, 0.011916, 0.292717, 0.28751, 0.063222, 0.043273, 0.109711, 0.122905, 0.15098]"
CC(C)n1c(-c2ccccc2)cnc1SCC(=O)O,"[-0.392526, 0.225061, -0.388704, -0.09975, 0.043685, 0.047834, -0.134131, -0.092333, -0.100015, -0.093798, -0.130493, -0.096244, -0.436571, 0.212598, -0.042092, -0.322682, 0.708077, -0.515052, -0.557908, 0.119853, 0.112022, 0.125384, 0.053008, 0.109048, 0.120475, 0.125662, 0.109756, 0.106137, 0.106022, 0.107056, 0.108576, 0.123753, 0.153145, 0.155119, 0.430028]"
CC1(C)C(=O)Nc2ccc(C(CCN)C(C)(C)C)cc21,"[-0.369409, 0.09136, -0.36555, 0.53641, -0.582349, -0.417146, 0.173397, -0.209759, -0.130016, 0.062137, -0.060272, -0.178045, 0.072598, -0.724856, 0.240589, -0.386688, -0.386718, -0.38725, -0.172074, -0.040504, 0.116887, 0.125181, 0.117864, 0.117933, 0.11544, 0.124593, 0.339614, 0.127033, 0.108922, 0.05964, 0.067526, 0.07584, 0.056697, 0.034738, 0.288313, 0.290711, 0.107714, 0.104298, 0.107751, 0.106386, 0.100402, 0.107348, 0.111533, 0.105447, 0.102466, 0.113869]"
Cc1nc(=O)c(C(C)c2c(O)[nH]c(C)nc2=O)c(O)[nH]1,"[-0.440569, 0.504182, -0.554231, 0.547821, -0.560826, -0.283036, 0.121994, -0.355663, -0.291984, 0.457824, -0.463741, -0.447366, 0.500513, -0.443514, -0.557256, 0.536728, -0.562228, 0.452217, -0.470032, -0.446545, 0.154404, 0.142386, 0.142701, 0.078916, 0.105995, 0.100526, 0.105487, 0.40706, 0.33428, 0.145995, 0.139071, 0.154709, 0.407559, 0.336621]"
O=c1oc2nnn(-c3ccccc3)c2c2ccccc12,"[-0.500028, 0.565646, -0.223728, 0.270261, -0.298327, -0.115, 0.094634, 0.140577, -0.156607, -0.070414, -0.093471, -0.077268, -0.15646, -0.068691, 0.075633, -0.133672, -0.044737, -0.099798, -0.06235, -0.108187, 0.130486, 0.114671, 0.111287, 0.114717, 0.126046, 0.106797, 0.115502, 0.118421, 0.124059]"
Cc1cc(C)c(C#N)c(SC(C)c2nnnn2-c2ccccc2)n1,"[-0.412163, 0.36157, -0.288411, 0.216779, -0.38486, -0.12171, 0.293685, -0.43811, 0.200571, -0.084591, 0.016493, -0.355716, 0.230269, -0.31435, -0.074996, -0.145455, 0.049979, 0.129223, -0.151485, -0.067656, -0.085378, -0.075999, -0.150617, -0.388636, 0.137438, 0.135687, 0.137568, 0.13786, 0.132422, 0.139071, 0.13849, 0.115313, 0.110229, 0.128884, 0.127261, 0.130836, 0.113825, 0.112103, 0.113103, 0.131472]"
N#Cc1nnn(Cc2cccc(F)c2)c1C(F)(F)F,"[-0.378194, 0.273289, 0.096199, -0.20513, -0.092932, 0.16264, -0.103057, 0.095561, -0.169881, -0.042486, -0.230463, 0.31812, -0.162655, -0.280762, -0.136391, 0.760499, -0.22931, -0.232795, -0.219845, 0.121279, 0.132328, 0.115199, 0.115401, 0.145568, 0.147818]"
CN1CC(CCC(N)=O)N2CCNc3cccc1c32,"[-0.218228, -0.131872, -0.081605, 0.094617, -0.160325, -0.267514, 0.651998, -0.740156, -0.584534, -0.192452, -0.043581, -0.010365, -0.404691, 0.159618, -0.257365, -0.10001, -0.252678, 0.111982, -0.022264, 0.100836, 0.107769, 0.089984, 0.070081, 0.066825, 0.040671, 0.082531, 0.090219, 0.116688, 0.108499, 0.353509, 0.346947, 0.088231, 0.065053, 0.051724, 0.079358, 0.272988, 0.113203, 0.099275, 0.105032]"
FC(F)c1nc2oc(=O)cc(CCC3CC3)c2c(=O)[nH]1,"[-0.200377, 0.365697, -0.199942, 0.324567, -0.480524, 0.464737, -0.25531, 0.610726, -0.505763, -0.365179, 0.232293, -0.185365, -0.13991, 0.003387, -0.243797, -0.248045, -0.300733, 0.565303, -0.527603, -0.380266, 0.077098, 0.156424, 0.112062, 0.113674, 0.081126, 0.076959, 0.076898, 0.109924, 0.107013, 0.106366, 0.109585, 0.338973]"
CCN(CC)C(=O)CCCNC(=O)c1scnc1Br,"[-0.360751, 0.020719, -0.192501, 0.029971, -0.357032, 0.508747, -0.572255, -0.257868, -0.136372, 0.035115, -0.410143, 0.554989, -0.552697, -0.197824, 0.136038, 0.034401, -0.329297, 0.183735, -0.066, 0.109396, 0.109464, 0.114605, 0.067764, 0.074958, 0.076695, 0.063206, 0.112141, 0.102236, 0.112246, 0.109562, 0.10651, 0.083772, 0.08761, 0.064983, 0.088157, 0.293835, 0.151886]"
NC(=O)Cc1csc(NS(=O)(=O)C=Cc2ccccc2)n1,"[-0.721012, 0.657695, -0.580082, -0.317462, 0.258433, -0.300867, 0.019329, 0.350498, -0.534465, 1.215275, -0.564903, -0.562552, -0.341394, 0.006745, 0.087154, -0.131305, -0.089678, -0.088031, -0.087746, -0.130328, -0.486511, 0.341173, 0.35546, 0.12994, 0.134608, 0.169459, 0.352282, 0.176063, 0.124531, 0.115446, 0.11025, 0.109432, 0.111413, 0.11115]"
n1n(C)c2c(c1C)N=C(c1ccccc1)N1C2=NC(C)C1,"[-0.369956, 0.212338, -0.248902, -0.078622, 0.063353, 0.174317, -0.372606, -0.448442, 0.314188, 0.006751, -0.126424, -0.091238, -0.09678, -0.090667, -0.122632, -0.139954, 0.306607, -0.521768, 0.205313, -0.382065, -0.074828, 0.126081, 0.123111, 0.120428, 0.131303, 0.126872, 0.129251, 0.117276, 0.108046, 0.10679, 0.108115, 0.116784, 0.051717, 0.112113, 0.115141, 0.114246, 0.088577, 0.086168]"
CC(C)=CC[C@@]12CCN(C)[C@@H]1Nc1c(Br)ccc(O)c12,"[-0.375034, 0.167086, -0.377694, -0.194582, -0.1694, 0.112729, -0.195381, -0.023082, -0.225559, -0.225626, 0.188622, -0.437169, 0.166611, -0.036927, -0.141191, -0.111251, -0.289163, 0.29898, -0.463277, -0.161873, 0.109798, 0.115339, 0.114512, 0.109635, 0.111537, 0.109547, 0.088519, 0.085895, 0.082435, 0.087202, 0.090719, 0.065788, 0.049087, 0.078879, 0.104407, 0.109513, 0.038538, 0.278137, 0.12508, 0.134728, 0.403887]"
CN1CCN(CC23CC4CC(CC(C4)C2Br)C3)CC1,"[-0.229043, -0.182441, -0.046053, -0.058892, -0.165062, -0.084693, 0.101938, -0.211609, 0.041877, -0.191372, 0.043389, -0.187034, 0.003281, -0.187836, 0.029326, -0.23382, -0.207934, -0.052011, -0.04888, 0.097259, 0.097509, 0.074589, 0.04663, 0.071971, 0.047396, 0.068904, 0.069126, 0.056798, 0.082463, 0.077826, 0.048775, 0.070788, 0.071377, 0.051312, 0.069015, 0.078547, 0.058486, 0.080548, 0.074743, 0.077985, 0.079483, 0.081065, 0.041414, 0.07247, 0.048752, 0.071635]"
O=C1c2ccccc2S(=O)(=O)N1Cc1nc(O)c2sccc2n1,"[-0.485646, 0.496563, -0.05282, -0.06633, -0.07176, -0.06755, -0.065556, -0.110466, 1.141243, -0.542327, -0.527315, -0.335747, -0.079276, 0.395466, -0.48626, 0.487229, -0.474063, -0.239735, 0.077025, -0.126033, -0.181791, 0.27387, -0.43066, 0.128978, 0.118908, 0.121349, 0.128119, 0.116605, 0.134208, 0.410582, 0.162229, 0.150963]"
COCC(=O)N1CCc2ccccc2C12CCNCC2,"[-0.137837, -0.230715, -0.078563, 0.486923, -0.52284, -0.255262, -0.027932, -0.189993, 0.0696, -0.152501, -0.108547, -0.109849, -0.133272, -0.019618, 0.213469, -0.23202, 0.022643, -0.456078, 0.026026, -0.2182, 0.085338, 0.102311, 0.088489, 0.088025, 0.090457, 0.073538, 0.086794, 0.089221, 0.098016, 0.103667, 0.102747, 0.102332, 0.097248, 0.095781, 0.092113, 0.050023, 0.068179, 0.244365, 0.04014, 0.055598, 0.100897, 0.099286]"
O(N(c1nc(N)nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cnc12)C)C,"[-0.168586, 0.020481, 0.288159, -0.548916, 0.611975, -0.684449, -0.567279, 0.301139, -0.16155, 0.227835, -0.346167, 0.126785, 0.050138, -0.544598, 0.132084, -0.568824, 0.110092, -0.535027, 0.125532, -0.365417, -0.061338, -0.261767, -0.169254, 0.348491, 0.34773, 0.073122, 0.063746, 0.059527, 0.074663, 0.386802, 0.045191, 0.385292, 0.077421, 0.378623, 0.110562, 0.115951, 0.11861, 0.109713, 0.092892, 0.112456, 0.08816]"
Nc1c(C(=O)N2CCCC2)nsc1C(=O)NCc1ccccc1,"[-0.596023, 0.268135, 0.045287, 0.43433, -0.554231, -0.122179, -0.014676, -0.138621, -0.138542, -0.016459, -0.320266, 0.170489, -0.305086, 0.545417, -0.544956, -0.423905, -0.007978, 0.070513, -0.158867, -0.097698, -0.105134, -0.093493, -0.144669, 0.331346, 0.328069, 0.070247, 0.067871, 0.083766, 0.077247, 0.083554, 0.077226, 0.076689, 0.069591, 0.289786, 0.077046, 0.093772, 0.104624, 0.103026, 0.100378, 0.101703, 0.112672]"
[O-][N+](=O)c1c(N(Cc2ccccc2)C)ccc(N2C(=O)CCC2=O)c1,"[-0.367784, 0.59657, -0.362196, -0.00453, 0.130415, -0.161107, -0.069433, 0.084029, -0.135941, -0.095422, -0.10939, -0.09622, -0.15719, -0.223811, -0.15063, -0.148591, 0.210202, -0.260911, 0.556216, -0.501611, -0.259462, -0.260173, 0.555953, -0.495627, -0.204676, 0.063526, 0.089246, 0.104148, 0.105361, 0.1026, 0.101294, 0.105609, 0.10552, 0.088248, 0.106581, 0.131862, 0.135667, 0.135257, 0.134779, 0.135698, 0.136238, 0.149687]"
CC(C)N1CN=C2NC3(CCCC3)n3c(nc4ccccc34)N2C1,"[-0.384442, 0.218411, -0.3888, -0.288289, 0.130893, -0.585795, 0.487462, -0.513455, 0.386748, -0.236794, -0.119516, -0.115777, -0.218828, -0.219715, 0.416416, -0.526872, 0.158449, -0.16709, -0.125138, -0.115068, -0.18541, 0.101711, -0.249773, 0.092733, 0.115605, 0.102337, 0.118383, 0.027305, 0.111933, 0.105713, 0.110799, 0.055861, 0.072487, 0.315599, 0.104953, 0.101648, 0.078254, 0.069819, 0.073059, 0.072421, 0.105302, 0.101475, 0.121169, 0.102943, 0.103167, 0.110191, 0.092248, 0.075268]"
CCC(C)NC(=O)CCNc1n[nH]c(=O)[nH]c1=O,"[-0.321744, -0.134921, 0.212627, -0.389558, -0.462643, 0.573217, -0.57026, -0.290123, 0.04566, -0.370479, 0.180445, -0.25769, -0.288097, 0.651829, -0.604025, -0.465136, 0.501509, -0.515687, 0.101952, 0.100988, 0.097978, 0.069973, 0.072609, 0.059758, 0.112433, 0.115407, 0.108919, 0.293954, 0.119351, 0.114784, 0.067355, 0.076182, 0.291061, 0.338337, 0.364035]"
CC(C)C1OC(=O)C2(CCCCC2)C(=O)C1(C)C,"[-0.363847, 0.074799, -0.36278, 0.10856, -0.293635, 0.571535, -0.522914, -0.096296, -0.149063, -0.124355, -0.1252, -0.118566, -0.145119, 0.401838, -0.415064, 0.060462, -0.374639, -0.368276, 0.10975, 0.103103, 0.111598, 0.062249, 0.107181, 0.110235, 0.105623, 0.045685, 0.085496, 0.085219, 0.068253, 0.072024, 0.068265, 0.067764, 0.077304, 0.073789, 0.097889, 0.077161, 0.122743, 0.112988, 0.119282, 0.118457, 0.122115, 0.118386]"
CCCN(C(=O)c1ccccc1)c1c(C)n(C)n(-c2ccccc2)c1=O,"[-0.32129, -0.099111, -0.035628, -0.139891, 0.476959, -0.550481, -0.022488, -0.120318, -0.088435, -0.098097, -0.089496, -0.119803, -0.105449, 0.183039, -0.38574, -0.022901, -0.243685, -0.138589, 0.168183, -0.185349, -0.08342, -0.119062, -0.083135, -0.169559, 0.414395, -0.516561, 0.101839, 0.102961, 0.103103, 0.066103, 0.069385, 0.090557, 0.07463, 0.119066, 0.107513, 0.10295, 0.106864, 0.111551, 0.136223, 0.139986, 0.151282, 0.120354, 0.122622, 0.108872, 0.116084, 0.106691, 0.103384, 0.106585, 0.127309]"
CC(C)CC(Nc1ccc2nnnn2n1)C(C)(C)C,"[-0.366021, 0.127394, -0.365862, -0.2219, 0.108252, -0.378645, 0.370193, -0.189806, -0.084346, 0.194648, -0.323101, -0.077702, -0.201569, 0.247154, -0.374095, 0.215709, -0.386644, -0.38695, -0.387179, 0.102742, 0.107365, 0.101695, 0.040566, 0.109166, 0.091134, 0.108268, 0.078751, 0.089809, 0.053564, 0.298725, 0.136696, 0.154924, 0.111311, 0.122563, 0.109382, 0.113048, 0.107695, 0.107675, 0.107661, 0.112205, 0.115522]"
CC1CN(COc2cccc(C(=O)O)c2)CC(C)O1,"[-0.417628, 0.231674, -0.110271, -0.219263, 0.146091, -0.275402, 0.268206, -0.203264, -0.068122, -0.12315, -0.055069, 0.650043, -0.559913, -0.54943, -0.204357, -0.106733, 0.234234, -0.399474, -0.342972, 0.118083, 0.11156, 0.122489, 0.037911, 0.074289, 0.082331, 0.061659, 0.045, 0.131504, 0.112452, 0.116181, 0.420339, 0.140946, 0.088983, 0.069855, 0.019641, 0.118791, 0.116425, 0.116359]"
CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5O,"[-0.230058, -0.189896, -0.0251, -0.189333, 0.056523, -0.09642, -0.038401, -0.145595, -0.216719, 0.215559, -0.476068, 0.083821, -0.27271, 0.098534, 0.205195, -0.567765, -0.213632, -0.101286, -0.048853, 0.01752, 0.182655, -0.559784, 0.077048, 0.103397, 0.100112, 0.045492, 0.077784, 0.079796, 0.093836, 0.107337, 0.128459, 0.396783, 0.068439, 0.075614, 0.37582, 0.115673, 0.103283, 0.072427, 0.069572, 0.052964, 0.367976]"
Cc1cccc2c(CN3CCCC3)c(-c3ccccc3)[nH]c12,"[-0.361968, 0.070822, -0.194806, -0.135509, -0.155951, -0.034431, -0.107485, -0.036452, -0.242506, -0.032267, -0.143733, -0.145489, -0.029662, 0.108472, 0.04195, -0.132047, -0.093732, -0.105586, -0.092902, -0.133371, -0.323493, 0.098346, 0.122362, 0.119105, 0.118014, 0.107493, 0.102808, 0.107065, 0.051336, 0.07458, 0.071167, 0.052485, 0.071565, 0.066848, 0.071504, 0.059455, 0.058842, 0.052379, 0.113861, 0.11079, 0.108295, 0.110668, 0.112659, 0.318517]"
Cc1cc(N2CCN(C(=O)c3cccs3)CC2)nc2nnc(C)n12,"[-0.407371, 0.324179, -0.366894, 0.373104, -0.170531, -0.055867, -0.064183, -0.167113, 0.478852, -0.539638, -0.113317, -0.133901, -0.117803, -0.186487, 0.106902, -0.049825, -0.052631, -0.477691, 0.408641, -0.366656, -0.304819, 0.307152, -0.414107, -0.168578, 0.14549, 0.142796, 0.143396, 0.14905, 0.080421, 0.096164, 0.091281, 0.084444, 0.136661, 0.130533, 0.155455, 0.08382, 0.106247, 0.087167, 0.101885, 0.135792, 0.136294, 0.151683]"
O=C1NC(c2cc(F)ccc2F)N2CCCCC12,"[-0.570814, 0.532524, -0.465491, 0.236891, -0.070702, -0.25368, 0.290391, -0.167828, -0.200654, -0.188989, 0.239951, -0.141653, -0.269344, -0.017816, -0.140966, -0.115265, -0.162197, 0.007932, 0.327736, 0.041823, 0.145152, 0.142786, 0.143208, 0.047858, 0.065119, 0.07887, 0.078197, 0.070496, 0.069183, 0.091589, 0.080566, 0.075127]"
CC(=NCCCCCC(=O)O)C1C(=O)NC(=O)NC1=O,"[-0.424589, 0.351091, -0.373935, 0.01662, -0.148582, -0.136539, -0.099333, -0.283153, 0.711986, -0.584508, -0.569787, -0.330284, 0.603422, -0.521806, -0.506841, 0.719816, -0.573742, -0.509584, 0.607639, -0.524195, 0.136096, 0.149826, 0.145966, 0.074506, 0.065649, 0.074112, 0.076759, 0.073546, 0.071835, 0.081623, 0.076338, 0.117608, 0.115415, 0.425943, 0.160027, 0.365519, 0.365536]"
Cc1c(NC2=NCCN2)ccc2c1ncn2C(=O)OC(C)(C)C,"[-0.354288, 0.013717, 0.15657, -0.426246, 0.512281, -0.580225, 0.014223, 0.007999, -0.483737, -0.172841, -0.17276, 0.104312, 0.087814, -0.431389, 0.178797, -0.194471, 0.70994, -0.542295, -0.350822, 0.45828, -0.426316, -0.44276, -0.444117, 0.125258, 0.124511, 0.127275, 0.301886, 0.066899, 0.067545, 0.059095, 0.071536, 0.295557, 0.121795, 0.127207, 0.125755, 0.126799, 0.129036, 0.126772, 0.12902, 0.13568, 0.125357, 0.129401, 0.125921, 0.136033]"
CC1Sc2ccc(C(=O)C3(C)CC3)cc2NC1=O,"[-0.338004, -0.060942, -0.075707, -0.027909, -0.11508, -0.128915, -0.014399, 0.411179, -0.466344, 0.084958, -0.37042, -0.243782, -0.250933, -0.199445, 0.197152, -0.423238, 0.543878, -0.529506, 0.12259, 0.119995, 0.127305, 0.11344, 0.121419, 0.1153, 0.122903, 0.116005, 0.105891, 0.118756, 0.11876, 0.116996, 0.120785, 0.133336, 0.333976]"
Cc1nn2c(N)c(C#N)cnc2c1-c1cccc2ccccc12,"[-0.383791, 0.250168, -0.371564, 0.020961, 0.400335, -0.614993, -0.213001, 0.29241, -0.462474, 0.124289, -0.389483, 0.243851, -0.190098, 0.066708, -0.141597, -0.096319, -0.146292, 0.066463, -0.139555, -0.102278, -0.096896, -0.135795, 0.021552, 0.1286, 0.138039, 0.138816, 0.355313, 0.371358, 0.10729, 0.11421, 0.108508, 0.110911, 0.10861, 0.106517, 0.107769, 0.101459]"
Nc1nc2c(Cl)c(Br)c(Cl)cc2o1,"[-0.676621, 0.622234, -0.545566, 0.089444, 0.051792, -0.063079, -0.029808, -0.076925, 0.118152, -0.101044, -0.244051, 0.196454, -0.252168, 0.375615, 0.373568, 0.162003]"
CCNC(C)CN1CCc2c(c(=O)oc3ccccc23)C1,"[-0.349619, 0.058637, -0.461037, 0.182842, -0.3879, -0.102151, -0.168772, -0.028211, -0.189807, 0.11267, -0.14759, 0.559392, -0.529838, -0.253444, 0.247605, -0.206276, -0.061876, -0.122992, -0.108028, -0.072753, -0.043897, 0.100911, 0.097756, 0.096664, 0.025528, 0.053885, 0.24205, 0.045215, 0.103408, 0.105665, 0.111304, 0.051902, 0.080159, 0.052258, 0.076988, 0.107113, 0.102683, 0.139081, 0.110395, 0.110906, 0.106907, 0.087647, 0.06462]"
COc1ccc(CNc2nc(-c3cccnc3)nn2C(C)=O)cc1,"[-0.130884, -0.215393, 0.26383, -0.242648, -0.111287, 0.032839, -0.003075, -0.406519, 0.44446, -0.534744, 0.307072, -0.019176, -0.060778, -0.145594, 0.091908, -0.343998, 0.082742, -0.35544, -0.082106, 0.61026, -0.486952, -0.490022, -0.124354, -0.213898, 0.111071, 0.095792, 0.096921, 0.122454, 0.114156, 0.086514, 0.075132, 0.286289, 0.116957, 0.12186, 0.088376, 0.094644, 0.16628, 0.15314, 0.16264, 0.112191, 0.12934]"
CCCNCc1nnnn1C(C)(C)CC(C)(C)C,"[-0.325889, -0.102108, 0.008322, -0.414047, -0.062956, 0.227165, -0.32883, -0.105663, -0.144854, 0.009989, 0.323645, -0.420533, -0.416042, -0.270868, 0.279066, -0.389119, -0.38161, -0.390361, 0.101247, 0.100405, 0.096529, 0.072584, 0.059752, 0.039854, 0.07523, 0.248508, 0.082945, 0.106333, 0.12139, 0.131883, 0.133361, 0.130898, 0.130826, 0.125806, 0.073134, 0.095938, 0.109149, 0.109769, 0.109446, 0.110744, 0.10333, 0.109607, 0.105956, 0.109657, 0.110412]"
FC(F)(F)c1ccncc1-c1noc(-c2ccccc2)n1,"[-0.24448, 0.765786, -0.249701, -0.246761, -0.093797, -0.132276, 0.113383, -0.314154, 0.092885, -0.008449, 0.283386, -0.234078, -0.079859, 0.368691, -0.012749, -0.093298, -0.095926, -0.073148, -0.092098, -0.104245, -0.468507, 0.136284, 0.100961, 0.103218, 0.119235, 0.114861, 0.110273, 0.11423, 0.120334]"
COC(=O)C1CC2NC1CCC21SCCS1,"[-0.122588, -0.265972, 0.59213, -0.534816, -0.177897, -0.209073, 0.112946, -0.462345, 0.159698, -0.16578, -0.182291, 0.104611, -0.174005, -0.122829, -0.126631, -0.142125, 0.100869, 0.108621, 0.101674, 0.095221, 0.095998, 0.082787, 0.064203, 0.259418, 0.05605, 0.0863, 0.071764, 0.079066, 0.087885, 0.115264, 0.095397, 0.120342, 0.096109]"
CCC(=O)OC1(c2ccccc2)CCN(C)C1CC,"[-0.308356, -0.230232, 0.623638, -0.517447, -0.333573, 0.248646, 0.018407, -0.132589, -0.088212, -0.112998, -0.092359, -0.133613, -0.234953, -0.023196, -0.1921, -0.23021, 0.044925, -0.122002, -0.324131, 0.106014, 0.105956, 0.10395, 0.119956, 0.117613, 0.098488, 0.102876, 0.101722, 0.103427, 0.100642, 0.101906, 0.108097, 0.065605, 0.04567, 0.101651, 0.09935, 0.073694, 0.044047, 0.071536, 0.074507, 0.09776, 0.096521, 0.099365]"
CNS(=O)(=O)c1ccc(C(=O)NC2CCc3nc(C)cn3C2)o1,"[-0.155894, -0.501368, 1.138802, -0.545514, -0.571789, 0.009931, -0.149505, -0.196173, 0.105083, 0.497838, -0.525042, -0.435577, 0.156728, -0.175406, -0.198902, 0.275312, -0.531176, 0.22758, -0.374365, -0.23592, -0.014206, -0.085022, -0.113628, 0.113331, 0.09245, 0.105462, 0.318813, 0.158793, 0.163686, 0.295321, 0.077022, 0.088486, 0.097336, 0.112518, 0.102737, 0.114739, 0.126338, 0.117656, 0.134717, 0.097065, 0.081742]"
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN=CN)C[C@H]12,"[-0.394078, 0.296093, -0.569674, -0.236811, 0.517957, -0.455868, -0.280858, -0.066136, 0.642735, -0.553476, -0.54419, 0.025655, -0.066062, -0.173506, 0.034306, -0.488695, 0.300861, -0.652123, -0.199505, 0.126147, 0.124599, 0.123491, 0.123402, 0.034797, 0.376027, 0.149153, 0.3868, 0.11146, 0.11236, 0.056464, 0.081453, 0.072608, 0.338728, 0.328746, 0.123527, 0.113612, 0.080003]"
N#Cc1c(F)cccc1SCCN1CCOCC1,"[-0.425107, 0.297294, -0.127513, 0.28962, -0.137199, -0.229303, -0.013613, -0.151205, 0.083227, -0.109481, -0.159403, -0.023941, -0.178977, -0.078488, 0.043717, -0.296675, 0.05004, -0.080514, 0.1511, 0.116777, 0.121101, 0.101214, 0.125669, 0.073457, 0.061441, 0.057009, 0.075309, 0.03622, 0.073861, 0.074693, 0.043025, 0.055628, 0.081021]"
Cn1c(=O)c2c(nc(-n3ccnc3)n2C)n(C)c1=O,"[-0.202757, -0.184727, 0.469784, -0.535023, -0.178934, 0.265858, -0.512213, 0.356566, -0.042126, -0.115527, -0.028429, -0.38188, 0.125457, 0.020073, -0.222935, -0.125247, -0.196678, 0.563144, -0.5663, 0.115, 0.125646, 0.117664, 0.134026, 0.126092, 0.123605, 0.122751, 0.138942, 0.124366, 0.13087, 0.116085, 0.116845]"
CN(Cc1ccccc1)c1ccc2nc(CC(=O)O)cn2c1,"[-0.224084, -0.119253, -0.069752, 0.081626, -0.149011, -0.089025, -0.110922, -0.094062, -0.158204, 0.121356, -0.168816, -0.171708, 0.265014, -0.527563, 0.216376, -0.32571, 0.716231, -0.566526, -0.564318, -0.219676, 0.080468, -0.149389, 0.087775, 0.1127, 0.107638, 0.091198, 0.073677, 0.104362, 0.100551, 0.103456, 0.100531, 0.10549, 0.119013, 0.140617, 0.148794, 0.143444, 0.423082, 0.145216, 0.119403]"
c1ccc2c(c1)nc1n2CC2(CO1)COc1nc3ccccc3n1C2,"[-0.120619, -0.113561, -0.188992, 0.087938, 0.158955, -0.160689, -0.548706, 0.461322, -0.152355, -0.057056, 0.036067, 0.002782, -0.234716, 0.001466, -0.236058, 0.463261, -0.550273, 0.16221, -0.166591, -0.119253, -0.110889, -0.185895, 0.08589, -0.151614, -0.055555, 0.104932, 0.104828, 0.118863, 0.122905, 0.095813, 0.100396, 0.105259, 0.094967, 0.095148, 0.105971, 0.126612, 0.104827, 0.102222, 0.116232, 0.099907, 0.09405]"
CC(N)(CC[S+](O)CP(=O)(O)O)C(=O)O,"[-0.429257, 0.217574, -0.735835, -0.181415, -0.272486, 0.782726, -0.516865, -0.592003, 1.414326, -0.780482, -0.668557, -0.703589, 0.630239, -0.550011, -0.529368, 0.139971, 0.133281, 0.124648, 0.297395, 0.317578, 0.113734, 0.121329, 0.165226, 0.177481, 0.479703, 0.228887, 0.241769, 0.442685, 0.483353, 0.447963]"
CCOC(=O)C(NC(C)=O)(N1CCN(C)CC1)C(F)(F)F,"[-0.362266, 0.127283, -0.260096, 0.53203, -0.499243, 0.052871, -0.480841, 0.641046, -0.474461, -0.547246, -0.230707, -0.053575, -0.046115, -0.180415, -0.23271, -0.046733, -0.04216, 0.715803, -0.247229, -0.228702, -0.239309, 0.118551, 0.121943, 0.116918, 0.066379, 0.077211, 0.289184, 0.151201, 0.154959, 0.144192, 0.077403, 0.061996, 0.070359, 0.089217, 0.071417, 0.100687, 0.104198, 0.069733, 0.05304, 0.074905, 0.089283]"
O=C(O)C1COc2ccc(Br)cc2C1=O,"[-0.509032, 0.670941, -0.540371, -0.297393, 0.053019, -0.227378, 0.260062, -0.185244, -0.081987, 0.08755, -0.13233, -0.103041, -0.153586, 0.454387, -0.449526, 0.422851, 0.140812, 0.094566, 0.090855, 0.142054, 0.129123, 0.133667]"
NC(=O)c1cc(Cl)c(Br)c(Cl)c1,"[-0.684155, 0.605343, -0.579859, -0.00239, -0.175642, 0.131699, -0.088451, -0.014405, -0.057555, 0.130866, -0.084002, -0.159487, 0.356407, 0.34037, 0.138245, 0.143015]"
c1ccc(CCNC23OC4C5C6CC(C7C6C4C27)C35)cc1,"[-0.119172, -0.095807, -0.158448, 0.113397, -0.21423, 0.036718, -0.490611, 0.366951, -0.386569, 0.140705, -0.083358, -0.025621, -0.196256, -0.015764, -0.057657, -0.059775, -0.087919, -0.134074, -0.150807, -0.15999, -0.094408, 0.10208, 0.102473, 0.103683, 0.083916, 0.089486, 0.074925, 0.05683, 0.262609, 0.066859, 0.072535, 0.060538, 0.076604, 0.080477, 0.05892, 0.064942, 0.064414, 0.074599, 0.088636, 0.080958, 0.106313, 0.100897]"
O=C1C=C2C(C)(C=C1)C1C(CC(C=O)(C)CC1)CC2,"[-0.511802, 0.491625, -0.330981, 0.132792, 0.109036, -0.369875, -0.064305, -0.251659, -0.046992, 0.014234, -0.207162, 0.10063, 0.321739, -0.415071, -0.375138, -0.166495, -0.151365, -0.153562, -0.172113, 0.136245, 0.120731, 0.123528, 0.118145, 0.101736, 0.13178, 0.063163, 0.052174, 0.078185, 0.086978, 0.03552, 0.108622, 0.112232, 0.113005, 0.073524, 0.086728, 0.0785, 0.077052, 0.080405, 0.073021, 0.097547, 0.097642]"
[O-][n+]1c2c(n(C)c3nc(-c4ccccc4)nc(=O)c1-3)cccc2,"[-0.345016, 0.368818, 0.009027, 0.138699, -0.017778, -0.224395, 0.316253, -0.507126, 0.418536, -0.000628, -0.0964, -0.100544, -0.081741, -0.103475, -0.106693, -0.539435, 0.538432, -0.513954, -0.139909, -0.182738, -0.043134, -0.094164, -0.113028, 0.123688, 0.124039, 0.133805, 0.109638, 0.109673, 0.106423, 0.107187, 0.10516, 0.123728, 0.120463, 0.123276, 0.133313]"
O=C1c2c3c(c(O)c(C)c2OC1)[C@@]1(C)C(=CC(O)=C(C(=O)C)C1=O)O3,"[-0.482543, 0.444595, -0.288709, 0.250877, -0.20462, 0.297121, -0.437978, -0.117542, -0.346261, 0.226071, -0.215627, -0.079329, 0.018029, -0.358137, 0.281064, -0.392892, 0.395315, -0.450531, -0.380822, 0.580139, -0.496004, -0.479477, 0.434827, -0.444054, -0.179262, 0.402858, 0.118533, 0.118977, 0.13687, 0.122209, 0.120288, 0.121237, 0.135973, 0.129831, 0.172834, 0.410812, 0.151924, 0.146564, 0.136843]"
S=c1[nH]c(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N,"[-0.462208, 0.276768, -0.321027, 0.475535, -0.623758, -0.206446, 0.285642, -0.443037, 0.119404, 0.002019, -0.087865, -0.229434, 0.269158, -0.209207, -0.136882, -0.20213, -0.09888, -0.113391, 0.287271, -0.439038, 0.333198, 0.36619, 0.359354, 0.11441, 0.124367, 0.098511, 0.098861, 0.111981, 0.13302, 0.117612]"
CN1c2ccccc2C(=O)N2CCC3=c4ccccc4=NC3C12,"[-0.212635, -0.151898, 0.184989, -0.205544, -0.048731, -0.143679, -0.066835, -0.158832, 0.489099, -0.547994, -0.238972, -0.013322, -0.187687, 0.056698, -0.059317, -0.109626, -0.113534, -0.061615, -0.177599, 0.238273, -0.447498, 0.013732, 0.178786, 0.118017, 0.096272, 0.106523, 0.115547, 0.105214, 0.108001, 0.114233, 0.081345, 0.101246, 0.103972, 0.108076, 0.107181, 0.107538, 0.109399, 0.120614, 0.109184, 0.071379]"
S(SCC=C)[C@H]1[C@@H](CO)O[C@H](n2c(=O)[nH]c(=O)c(C)c2)C1,"[-0.094343, -0.073352, -0.154118, -0.012577, -0.333807, -0.04636, 0.151909, 0.049034, -0.52599, -0.322728, 0.312268, -0.215105, 0.637326, -0.582379, -0.490863, 0.535442, -0.547593, -0.089602, -0.344391, 0.025409, -0.250366, 0.1113, 0.133279, 0.098692, 0.135336, 0.140827, 0.091588, 0.050684, 0.058697, 0.0891, 0.333096, 0.056006, 0.354749, 0.120766, 0.121364, 0.119292, 0.123256, 0.115523, 0.118632]"
Cc1nc2ncc(-c3ccccc3)c-2c(N)n1-c1ccccc1,"[-0.432819, 0.407423, -0.469859, 0.336359, -0.496292, -0.024794, -0.060962, 0.084204, -0.149917, -0.097143, -0.11231, -0.092179, -0.150527, -0.263053, 0.421652, -0.628554, -0.200952, 0.166672, -0.161422, -0.077122, -0.089615, -0.074147, -0.161024, 0.135497, 0.151722, 0.135546, 0.103057, 0.108911, 0.103523, 0.102697, 0.1, 0.109326, 0.333278, 0.342969, 0.134986, 0.113682, 0.109876, 0.110881, 0.130428]"
CCCn1c(NC(=O)c2c(C)cc(C)[nH]c2=O)nc2ccccc12,"[-0.320851, -0.098237, -0.019307, -0.111409, 0.441817, -0.469513, 0.564821, -0.522502, -0.317028, 0.271865, -0.384047, -0.34805, 0.357938, -0.421765, -0.372123, 0.537864, -0.568449, -0.533896, 0.155972, -0.163002, -0.124699, -0.112486, -0.185622, 0.079422, 0.102054, 0.100125, 0.100132, 0.073359, 0.071036, 0.083244, 0.083234, 0.312837, 0.142171, 0.138264, 0.117508, 0.136959, 0.144368, 0.145605, 0.145197, 0.328487, 0.119518, 0.102041, 0.102568, 0.114581]"
Cc1ccc(-n2nc(NC3CCN(C(N)=O)CC3)cc2C)cc1,"[-0.373939, 0.149961, -0.151864, -0.159592, 0.146047, 0.072079, -0.451487, 0.331678, -0.449134, 0.168536, -0.207712, -0.006213, -0.271275, 0.693954, -0.759844, -0.626225, -0.005128, -0.216783, -0.421302, 0.204193, -0.385386, -0.174983, -0.149986, 0.117473, 0.116842, 0.116854, 0.112137, 0.119157, 0.27953, 0.052709, 0.091359, 0.091176, 0.077167, 0.062397, 0.35673, 0.344593, 0.058898, 0.085323, 0.089521, 0.091347, 0.156398, 0.125926, 0.137031, 0.126309, 0.12252, 0.113009]"
O=C(Cn1nc2ccccn2c1=O)Nc1nc(-c2ccccn2)n[nH]1,"[-0.496925, 0.57067, -0.173298, -0.043685, -0.414461, 0.297407, -0.187983, -0.035074, -0.180183, 0.052184, -0.128126, 0.527674, -0.544604, -0.438491, 0.478902, -0.540433, 0.260839, 0.173026, -0.154401, -0.039915, -0.151614, 0.098427, -0.349038, -0.298392, -0.198377, 0.136888, 0.142083, 0.144514, 0.122101, 0.129727, 0.125994, 0.343772, 0.120494, 0.115505, 0.118665, 0.086347, 0.329779]"
C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC,"[-0.325285, -0.073778, 0.174903, -0.377017, -0.374792, 0.105091, -0.341577, 0.186559, -0.246564, 0.112802, -0.165598, -0.179573, -0.108434, -0.046153, -0.088659, -0.161652, 0.013971, -0.395463, -0.177638, 0.132946, 0.137961, 0.094863, 0.113309, 0.112273, 0.117163, 0.114771, 0.110309, 0.117484, 0.306955, 0.13995, 0.117643, 0.107093, 0.076404, 0.084102, 0.039991, 0.060557, 0.235574, 0.09146, 0.0648, 0.093247]"
Cc1sc(S(=O)(=O)N2CCOCC2)cc1N,"[-0.344743, -0.020096, 0.069981, -0.207621, 1.128145, -0.571459, -0.574238, -0.320228, -0.05868, 0.04404, -0.295223, 0.040122, -0.052686, -0.181892, 0.206138, -0.650555, 0.13734, 0.124057, 0.12744, 0.089855, 0.076882, 0.08071, 0.052904, 0.05506, 0.082839, 0.100163, 0.072176, 0.15574, 0.315285, 0.318542]"
COc1ccc(Cl)cc1C(CCN)(OC)OC,"[-0.138291, -0.17912, 0.233918, -0.220239, -0.136347, 0.127928, -0.15503, -0.167279, -0.111787, 0.422935, -0.280991, 0.096975, -0.698351, -0.316156, -0.127714, -0.30476, -0.123348, 0.096582, 0.110351, 0.097824, 0.123574, 0.126465, 0.125272, 0.097481, 0.099041, 0.055546, 0.035155, 0.282943, 0.280148, 0.088751, 0.10069, 0.083066, 0.086954, 0.101088, 0.086728]"
CN(C)CCCN1c2ccccc2Sc2cccc(Cl)c21,"[-0.224035, -0.15266, -0.221497, -0.030455, -0.193114, -0.007555, -0.195358, 0.142353, -0.161606, -0.095129, -0.102771, -0.128632, -0.017196, -0.04978, 0.000456, -0.136073, -0.07925, -0.164823, 0.074387, -0.083679, 0.076078, 0.098941, 0.094935, 0.076635, 0.094031, 0.099125, 0.071518, 0.055006, 0.061832, 0.072663, 0.067769, 0.072623, 0.074374, 0.124329, 0.104736, 0.108779, 0.116717, 0.118358, 0.112951, 0.12502]"
CN(C)C(=O)CN1CC2CCNCCC2S1(=O)=O,"[-0.225441, -0.077121, -0.22887, 0.483579, -0.570106, -0.131748, -0.297165, -0.058019, -0.003803, -0.170602, 0.022185, -0.446167, 0.024524, -0.161001, -0.153836, 1.133956, -0.577533, -0.587725, 0.117216, 0.105239, 0.100125, 0.121156, 0.101899, 0.099882, 0.09738, 0.106705, 0.091976, 0.071234, 0.070113, 0.079962, 0.088256, 0.042504, 0.067679, 0.249544, 0.072442, 0.039428, 0.094183, 0.096657, 0.111312]"
Brc1ccc(OC(=O)NCC2=CC3CCN2CC3)cc1,"[-0.14793, 0.097142, -0.118042, -0.188513, 0.27419, -0.325043, 0.717856, -0.571469, -0.458504, -0.030538, 0.127449, -0.226971, 0.054821, -0.185717, -0.019011, -0.260485, -0.024205, -0.184056, -0.184933, -0.12367, 0.127375, 0.144282, 0.302196, 0.100934, 0.084062, 0.122064, 0.06156, 0.075678, 0.076029, 0.06415, 0.06847, 0.067996, 0.067985, 0.073931, 0.074176, 0.14153, 0.125211]"
CN(C)Cc1cc(F)cc(CC(N)C(=O)O)c1O,"[-0.236279, -0.094223, -0.227257, -0.054492, -0.026577, -0.285987, 0.275988, -0.17637, -0.280775, 0.032221, -0.189578, 0.09086, -0.692864, 0.623983, -0.557944, -0.552466, 0.202626, -0.477005, 0.103166, 0.085293, 0.105025, 0.103265, 0.085082, 0.105043, 0.084867, 0.069284, 0.138257, 0.136723, 0.099002, 0.097248, 0.085972, 0.290815, 0.291829, 0.423611, 0.321657]"
CSCCc1nsnc1OC1CN2CCC1CC2,"[-0.346183, -0.108167, -0.147871, -0.165082, 0.169212, -0.388806, 0.279779, -0.477473, 0.338772, -0.248132, 0.168568, -0.097999, -0.239474, -0.030914, -0.175779, -0.034157, -0.179406, -0.024422, 0.148594, 0.13063, 0.119615, 0.101175, 0.113662, 0.105916, 0.110564, 0.055052, 0.081265, 0.089271, 0.066601, 0.068604, 0.082252, 0.076838, 0.070916, 0.080285, 0.07449, 0.066153, 0.065652]"
O=C1OCC2(C3C(=O)OCC3(C)CCC2)C2C13C(=O)C(C)C(C3)CC2,"[-0.53246, 0.580674, -0.272876, -0.008585, 0.086075, -0.205921, 0.58724, -0.51296, -0.280941, 0.00126, 0.151069, -0.395086, -0.183435, -0.115608, -0.174992, -0.047967, -0.129296, 0.448871, -0.442082, -0.078975, -0.334912, 0.009491, -0.201414, -0.149213, -0.15096, 0.093525, 0.080248, 0.113554, 0.082889, 0.079338, 0.112345, 0.117792, 0.114241, 0.085932, 0.083361, 0.082058, 0.069831, 0.081717, 0.088086, 0.062586, 0.090333, 0.114247, 0.114259, 0.112337, 0.067775, 0.099878, 0.101547, 0.078647, 0.071289, 0.082336, 0.07285]"
CC(C)NCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12,"[-0.402359, 0.243015, -0.38682, -0.450523, 0.022278, -0.186237, 0.091918, -0.169912, -0.094605, -0.211162, 0.17235, -0.266558, 0.010089, -0.242948, 1.065982, -0.598613, -0.581852, -0.103247, -0.080261, -0.08801, -0.065304, -0.089508, -0.080925, -0.039667, 0.106083, 0.106934, 0.108138, 0.039355, 0.106123, 0.103111, 0.102455, 0.234771, 0.037539, 0.067663, 0.082051, 0.089596, 0.09963, 0.106188, 0.11976, 0.318842, 0.125551, 0.121394, 0.115022, 0.107125, 0.115896, 0.11965]"
Cc1ccc(-n2nc(C(=O)NCC3CCCO3)c(=O)n(C)c2=O)cc1,"[-0.375807, 0.161828, -0.148915, -0.15559, 0.136692, -0.022139, -0.15146, -0.067487, 0.525802, -0.547299, -0.401165, -0.042873, 0.180909, -0.190504, -0.152251, 0.072258, -0.334232, 0.462252, -0.493193, -0.155494, -0.205714, 0.543423, -0.531234, -0.151872, -0.142914, 0.119564, 0.119965, 0.11856, 0.113849, 0.123723, 0.309527, 0.084004, 0.095664, 0.047262, 0.086204, 0.090595, 0.07641, 0.081587, 0.05764, 0.03999, 0.127106, 0.130882, 0.121785, 0.129911, 0.112749]"
CC(C)(C)OC(=O)N1CC2NCCC2C1C(=O)O,"[-0.436565, 0.451484, -0.435803, -0.420924, -0.347511, 0.678154, -0.590167, -0.26088, -0.069414, 0.133834, -0.468719, 0.014557, -0.178674, -0.040612, -0.017763, 0.631079, -0.542465, -0.545452, 0.124728, 0.128192, 0.122552, 0.12351, 0.123512, 0.128183, 0.122803, 0.119728, 0.120115, 0.088158, 0.076742, 0.046694, 0.239846, 0.054294, 0.071725, 0.083368, 0.082732, 0.073429, 0.09006, 0.42547]"
C=CCC1=C(C)[C@@]2(OC1)C(=O)N(C)c1ccccc12,"[-0.352023, -0.01783, -0.150633, 0.005719, 0.007668, -0.345744, 0.118741, -0.298946, 0.025539, 0.436345, -0.50856, -0.120564, -0.202609, 0.141437, -0.2005, -0.079923, -0.133832, -0.096712, -0.070783, 0.13271, 0.136233, 0.088371, 0.093813, 0.099371, 0.119307, 0.1216, 0.123471, 0.067863, 0.072194, 0.110493, 0.125359, 0.10968, 0.118333, 0.106768, 0.103498, 0.114146]"
COC(=O)[C@H]1CS(=O)(=O)C[C@@H](C(=O)OC)N1,"[-0.126497, -0.237065, 0.571361, -0.50363, 0.048626, -0.359029, 1.146556, -0.599634, -0.608315, -0.354142, 0.045556, 0.573363, -0.505057, -0.237415, -0.125676, -0.462423, 0.107969, 0.109497, 0.115509, 0.082668, 0.15479, 0.170306, 0.167239, 0.15437, 0.083459, 0.108527, 0.108973, 0.114899, 0.255214]"
CC1CCCC(C)N1C(C)(C)C(=O)N1CCCC1C(=O)O,"[-0.381463, 0.168014, -0.183252, -0.110693, -0.185888, 0.177156, -0.385126, -0.287787, 0.199226, -0.402268, -0.406752, 0.425056, -0.51763, -0.173907, -0.018857, -0.128056, -0.157002, 0.017749, 0.64546, -0.573039, -0.539174, 0.10139, 0.107971, 0.105759, 0.043509, 0.077424, 0.071785, 0.06294, 0.069368, 0.077277, 0.069327, 0.044232, 0.108232, 0.103629, 0.103481, 0.120866, 0.117722, 0.127556, 0.119727, 0.114419, 0.115261, 0.062051, 0.055669, 0.076798, 0.083189, 0.088458, 0.095123, 0.07761, 0.417465]"
CCC(CC)(C(=O)NCc1nc(C)sc1C)c1ccccc1,"[-0.3272, -0.113016, -0.01475, -0.120799, -0.326703, 0.505916, -0.57828, -0.39875, -0.017928, 0.09919, -0.415097, 0.273434, -0.393864, -0.046724, 0.017647, -0.344738, 0.083618, -0.111878, -0.10476, -0.110076, -0.102801, -0.148636, 0.102134, 0.103205, 0.101475, 0.080045, 0.068626, 0.065483, 0.084671, 0.108074, 0.104258, 0.104687, 0.29738, 0.076641, 0.082508, 0.13904, 0.145379, 0.141063, 0.127166, 0.128111, 0.130463, 0.104781, 0.101802, 0.098481, 0.099456, 0.101265]"
COc1cccc(OC)c1-c1n[nH]c(C(=O)O)c1C,"[-0.120662, -0.24783, 0.242573, -0.252266, -0.040361, -0.267431, 0.24812, -0.19704, -0.130897, -0.170847, 0.120651, -0.273265, -0.122149, -0.089976, 0.635871, -0.516456, -0.544183, 0.031705, -0.347573, 0.089584, 0.105007, 0.085933, 0.129923, 0.109355, 0.120013, 0.098239, 0.111593, 0.096213, 0.31121, 0.415791, 0.12065, 0.123809, 0.124699]"
NCc1nnc(-c2c(Cl)ccc(Cl)c2O)o1,"[-0.657682, -0.026931, 0.339534, -0.309852, -0.290801, 0.357901, -0.170722, 0.152435, -0.090916, -0.176464, -0.090942, 0.002392, -0.095217, 0.267292, -0.445884, -0.220478, 0.289058, 0.291881, 0.101225, 0.108438, 0.137832, 0.13608, 0.391821]"
FC(F)(F)c1c2c(cc(/C=C/C(=O)N(C)C)c1)OCO2,"[-0.254283, 0.782801, -0.254243, -0.241602, -0.223989, 0.166806, 0.167874, -0.232658, 0.101307, -0.066087, -0.244661, 0.503139, -0.579104, -0.095887, -0.218869, -0.223193, -0.148905, -0.245397, 0.22104, -0.235928, 0.145107, 0.121474, 0.125972, 0.098688, 0.119304, 0.100277, 0.097751, 0.116939, 0.102914, 0.126658, 0.083222, 0.083534]"
Cn1ncc(I)c1C(=N)N,"[-0.254561, 0.208842, -0.307604, -0.046694, -0.099602, -0.048875, -0.043082, 0.494199, -0.748137, -0.657213, 0.140678, 0.12171, 0.126585, 0.137782, 0.308312, 0.340571, 0.327089]"
S=C(NCC=C)/C([n+]1ccccc1)=C(/O)c1ccc([N+]([O-])=O)cc1,"[-0.433518, 0.243529, -0.275374, 0.019513, -0.069215, -0.301761, -0.122389, 0.079809, 0.078969, -0.111425, 0.03212, -0.108931, 0.080032, 0.258971, -0.435841, -0.001315, -0.088292, -0.0912, 0.062217, 0.577578, -0.369433, -0.368386, -0.092848, -0.10979, 0.279119, 0.091534, 0.093074, 0.096339, 0.144818, 0.142661, 0.140289, 0.154662, 0.137155, 0.157983, 0.138786, 0.41814, 0.130893, 0.144777, 0.144838, 0.131913]"
[O-][n+]1n(-c2c3c(ccc2)cccc3)c(C#N)c2c1cccc2,"[-0.459353, 0.358474, 0.008759, 0.08637, 0.0096, 0.076565, -0.122786, -0.084506, -0.133768, -0.137508, -0.091443, -0.078406, -0.127465, -0.023189, 0.248496, -0.426476, -0.011664, 0.036289, -0.131199, -0.092515, -0.079247, -0.113535, 0.117914, 0.117743, 0.131653, 0.114111, 0.109937, 0.112469, 0.100194, 0.132999, 0.117431, 0.110896, 0.123158]"
COCCNCC1(Cc2ccco2)CCCCC1,"[-0.132954, -0.26242, 0.036716, -0.030045, -0.393289, -0.055403, 0.128637, -0.255215, 0.240302, -0.270086, -0.208983, -0.002271, -0.159156, -0.183777, -0.118071, -0.122856, -0.119654, -0.17338, 0.098079, 0.076509, 0.07488, 0.05992, 0.05048, 0.043733, 0.071329, 0.232711, 0.051844, 0.06119, 0.099986, 0.092955, 0.148379, 0.137149, 0.112504, 0.069705, 0.071249, 0.065908, 0.064264, 0.060661, 0.064134, 0.066869, 0.064425, 0.074457, 0.068588]"
O=c1[nH]c(-c2ncccc2)nc(OCC)c1CC1CC1,"[-0.573743, 0.526317, -0.389619, 0.36796, 0.145744, -0.343657, 0.100975, -0.138151, -0.036301, -0.140023, -0.507626, 0.38837, -0.227331, 0.115725, -0.362165, -0.233732, -0.134661, 0.007493, -0.244621, -0.248535, 0.313471, 0.090405, 0.12476, 0.119538, 0.126462, 0.066273, 0.065271, 0.113809, 0.115287, 0.114304, 0.0944, 0.081133, 0.069821, 0.104519, 0.11309, 0.104059, 0.110978]"
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(F)C1O,"[-0.478962, 0.636515, -0.59011, -0.438548, 0.029088, 0.295373, -0.291299, 0.029306, 0.073229, -0.13672, -0.095541, -0.113679, -0.094062, -0.161571, -0.346557, 0.074069, 0.063786, -0.538964, 0.112995, -0.200672, 0.11548, -0.542337, 0.146676, 0.147506, 0.142449, 0.294584, 0.099362, 0.031789, 0.067477, 0.066409, 0.114682, 0.1041, 0.101653, 0.100229, 0.106003, 0.058831, 0.077516, 0.060566, 0.367212, 0.061383, 0.063727, 0.38703]"
CCN(C)C(=O)C1(c2ccc(Cl)cc2)CCC1,"[-0.35266, 0.026365, -0.161959, -0.22305, 0.456373, -0.536454, 0.011274, 0.065925, -0.112751, -0.16114, 0.152749, -0.155316, -0.164807, -0.118306, -0.18246, -0.132521, -0.177485, 0.102124, 0.112587, 0.112558, 0.063444, 0.073934, 0.109725, 0.09461, 0.112586, 0.111049, 0.124795, 0.12841, 0.111879, 0.091343, 0.085127, 0.084165, 0.073465, 0.083318, 0.091105]"
COc1cccc(C2CCCN2C(=O)n2ccnc2)c1,"[-0.130434, -0.219005, 0.272605, -0.257338, -0.057527, -0.185267, 0.076921, 0.102373, -0.165119, -0.128817, -0.011267, -0.210295, 0.576445, -0.564477, -0.103142, -0.108017, -0.03526, -0.394484, 0.12986, -0.272638, 0.095022, 0.096342, 0.109345, 0.119447, 0.103525, 0.097152, 0.072576, 0.092396, 0.085671, 0.087625, 0.081094, 0.062401, 0.078797, 0.12753, 0.121984, 0.121847, 0.132128]"
S(c1ncc([N+]([O-])=O)c(C)c1[N+]([O-])=O)c1ccccc1,"[-0.03964, 0.18097, -0.301381, 0.10368, -0.056357, 0.591268, -0.370965, -0.403422, 0.175568, -0.39324, -0.087842, 0.588531, -0.35451, -0.353892, 0.0635, -0.116613, -0.086484, -0.079215, -0.086226, -0.115772, 0.122686, 0.156124, 0.13506, 0.154167, 0.117093, 0.114089, 0.110426, 0.114272, 0.118129]"
C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@@H]14)[C@]1(C(O)=Nc4ccccc41)[C@H]23,"[-0.351407, -0.04026, 0.069008, -0.084219, -0.203991, -0.228738, 0.053556, -0.088704, 0.044969, -0.3016, 0.179546, -0.228419, -0.034648, -0.05465, 0.457319, -0.443137, -0.550497, 0.197148, -0.184328, -0.093959, -0.126961, -0.1175, -0.028041, -0.106372, 0.125224, 0.131509, 0.088727, 0.071472, 0.080024, 0.10251, 0.075086, 0.100921, 0.067901, 0.077653, 0.049132, 0.066966, 0.053852, 0.095176, 0.0928, 0.067274, 0.416697, 0.120701, 0.099626, 0.099859, 0.100476, 0.082301]"
CC(C)(C)C1CCN(S(=O)(=O)N2CCCC3(C2)OCCO3)CC1,"[-0.38583, 0.235223, -0.383477, -0.387101, -0.026039, -0.173882, -0.004934, -0.312043, 1.173418, -0.579046, -0.577383, -0.294831, -0.006116, -0.123082, -0.254085, 0.447545, -0.134297, -0.346357, 0.043724, 0.044079, -0.343884, -0.006625, -0.175184, 0.103035, 0.105434, 0.105913, 0.104121, 0.10301, 0.109436, 0.103388, 0.106554, 0.104876, 0.050178, 0.081847, 0.087923, 0.076231, 0.060006, 0.082285, 0.063407, 0.078229, 0.076848, 0.104996, 0.097654, 0.086446, 0.105551, 0.0624, 0.06653, 0.059414, 0.070092, 0.08604, 0.058228, 0.087469, 0.082665]"
COC(=O)c1cn(CC#N)nc1S(=O)(=O)N1CCCCC1,"[-0.127639, -0.257647, 0.588012, -0.503081, -0.158381, -0.058508, 0.186577, -0.088896, 0.301867, -0.416113, -0.28021, 0.003349, 1.108863, -0.553175, -0.566881, -0.305809, -0.015234, -0.142016, -0.118954, -0.141688, -0.002455, 0.105299, 0.108039, 0.111492, 0.160303, 0.163557, 0.155007, 0.071502, 0.09149, 0.07717, 0.080818, 0.067328, 0.066799, 0.075543, 0.088222, 0.070428, 0.055023]"
CC(C)c1nc(C2(NS(=O)(=O)CC3(C#N)CC3)CCCC2)no1,"[-0.353668, 0.034812, -0.358227, 0.389176, -0.480345, 0.278458, 0.246524, -0.599385, 1.212754, -0.582453, -0.570799, -0.365072, 0.146745, 0.26209, -0.446777, -0.236486, -0.229697, -0.205313, -0.111126, -0.112827, -0.215874, -0.271544, -0.087562, 0.11641, 0.114846, 0.118945, 0.090358, 0.116785, 0.119472, 0.115461, 0.317111, 0.158696, 0.16984, 0.142512, 0.144121, 0.14026, 0.137968, 0.094094, 0.087988, 0.06674, 0.073511, 0.07491, 0.067244, 0.090383, 0.098942]"
Clc1c(Cn2c(=S)[nH]c3n(C)c(=O)n(C)c(=O)c23)cccc1,"[-0.100587, 0.103539, 0.011187, -0.039881, -0.046351, 0.337191, -0.535929, -0.346515, 0.263137, -0.129277, -0.206934, 0.572926, -0.559764, -0.200327, -0.196798, 0.465706, -0.519923, -0.180798, -0.116698, -0.10219, -0.076756, -0.160792, 0.09986, 0.116368, 0.344768, 0.119411, 0.140555, 0.120456, 0.116552, 0.12444, 0.124045, 0.113162, 0.110245, 0.111899, 0.124074]"
OCCC1CCCCN1C(CN1CCNCC1)c1ccco1,"[-0.565781, 0.134761, -0.242684, 0.118431, -0.182901, -0.11015, -0.148322, -0.031945, -0.250933, 0.024631, -0.080902, -0.177323, -0.054459, -0.002374, -0.440844, -0.00493, -0.051598, 0.185941, -0.252765, -0.2006, 0.005617, -0.140314, 0.348415, 0.058508, 0.033896, 0.087256, 0.081048, 0.032549, 0.078841, 0.075537, 0.069174, 0.065439, 0.072683, 0.065172, 0.067242, 0.064197, 0.048853, 0.080913, 0.055103, 0.065665, 0.039016, 0.067678, 0.061291, 0.23518, 0.064147, 0.057635, 0.036245, 0.06542, 0.143893, 0.136145, 0.112302]"
CCOC(=O)C(NC)c1ccnn1Cc1ccccc1,"[-0.373892, 0.126164, -0.296563, 0.576435, -0.501639, -0.030142, -0.382947, -0.170217, 0.088509, -0.266746, -0.014569, -0.347615, 0.123298, -0.090228, 0.069933, -0.152664, -0.091865, -0.097075, -0.082399, -0.125158, 0.111652, 0.11355, 0.11883, 0.065139, 0.067566, 0.064263, 0.243165, 0.09974, 0.091462, 0.072376, 0.143681, 0.118339, 0.115284, 0.087741, 0.104031, 0.102664, 0.102598, 0.105289, 0.112009]"
Cc1nc2ccc(-n3ncnc3C3(C#N)CCOCC3)cc2s1,"[-0.403501, 0.30124, -0.40987, 0.183841, -0.125011, -0.157517, 0.137745, 0.059823, -0.325568, 0.156778, -0.441424, 0.227496, 0.081628, 0.286722, -0.437209, -0.218965, 0.071543, -0.294521, 0.076636, -0.218609, -0.18007, -0.000933, -0.025069, 0.149665, 0.153905, 0.147801, 0.133687, 0.133966, 0.126421, 0.12202, 0.084225, 0.057461, 0.068101, 0.079171, 0.043163, 0.092897, 0.11458, 0.147754]"
Cc1nc(C2NC(N)=Nc3nc4ccccc4n32)cs1,"[-0.396146, 0.272044, -0.418169, 0.119071, 0.258286, -0.473407, 0.622261, -0.68158, -0.629757, 0.480079, -0.54057, 0.1582, -0.172782, -0.120844, -0.119831, -0.18784, 0.09775, -0.212575, -0.241398, 0.049983, 0.14277, 0.141309, 0.14794, 0.062705, 0.337097, 0.342884, 0.354812, 0.122078, 0.097226, 0.101034, 0.112865, 0.174505]"
O=C(O)c1[nH]c2ccc(Cl)cc2c1C1(c2ccccc2)CC1,"[-0.531654, 0.614225, -0.553064, -0.020689, -0.310723, 0.18216, -0.172609, -0.144234, 0.135347, -0.151394, -0.182132, -0.029086, -0.034158, 0.095594, 0.062367, -0.144791, -0.096784, -0.113027, -0.095452, -0.144903, -0.245585, -0.253646, 0.424927, 0.333932, 0.133282, 0.124403, 0.12718, 0.100831, 0.100556, 0.101154, 0.101009, 0.112552, 0.121494, 0.117429, 0.115955, 0.119537]"
Cn1c(=O)c2c([nH]c(=O)n2C)n(Cc2ccccc2)c1=O,"[-0.198702, -0.201398, 0.468358, -0.529193, -0.189074, 0.278977, -0.431716, 0.610824, -0.575364, -0.105649, -0.202917, -0.19717, -0.049298, 0.066491, -0.161285, -0.085854, -0.100141, -0.078556, -0.138524, 0.576979, -0.562382, 0.127981, 0.114809, 0.114969, 0.328682, 0.118283, 0.124597, 0.109298, 0.096048, 0.121621, 0.110983, 0.109482, 0.109088, 0.106921, 0.112833]"
CC(C)(C)OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1N,"[-0.426022, 0.450934, -0.44048, -0.438041, -0.331111, 0.596893, -0.528501, -0.193527, -0.039542, -0.167586, -0.014377, 0.663076, -0.564501, -0.537345, -0.244788, 0.669525, -0.538881, -0.555638, 0.318166, -0.628919, 0.123858, 0.126431, 0.12401, 0.126301, 0.122815, 0.130608, 0.125787, 0.122193, 0.131696, 0.1252, 0.130355, 0.443689, 0.441246, 0.335928, 0.340549]"
CC(C)(C)OC(=O)N1CCC(CC2(C(N)=O)CCCN2)CC1,"[-0.435857, 0.452641, -0.439563, -0.426408, -0.364418, 0.657423, -0.599275, -0.224005, -0.003305, -0.179668, 0.050442, -0.223513, 0.142519, 0.565022, -0.70938, -0.57271, -0.182654, -0.142044, 0.022899, -0.444751, -0.180164, -0.015699, 0.121777, 0.126287, 0.119614, 0.120609, 0.12717, 0.125335, 0.121569, 0.120663, 0.120879, 0.06044, 0.063337, 0.088482, 0.081548, 0.044477, 0.093053, 0.067855, 0.349372, 0.342931, 0.085678, 0.084736, 0.073684, 0.078409, 0.035489, 0.060067, 0.248008, 0.07662, 0.074094, 0.054771, 0.085512]"
CC1(C)C2=[N+](CCN3c4ccccc4C(C)(C)C3(C)C2)c2ccccc21,"[-0.37364, 0.131538, -0.376233, 0.260201, 0.024291, -0.053804, -0.036951, -0.239485, 0.129895, -0.201696, -0.083739, -0.126244, -0.117914, -0.039795, 0.143024, -0.374749, -0.378633, 0.223553, -0.414715, -0.300422, 0.090182, -0.153204, -0.074094, -0.071709, -0.112712, -0.014634, 0.14256, 0.12954, 0.131633, 0.130254, 0.142244, 0.130953, 0.119297, 0.120903, 0.072375, 0.107525, 0.115947, 0.108173, 0.107058, 0.109836, 0.120369, 0.122036, 0.114211, 0.115104, 0.12924, 0.11297, 0.133494, 0.108375, 0.13452, 0.14994, 0.126273, 0.133242, 0.123565, 0.121213, 0.128841]"
NCCC1(c2ccc3c(c2)OCCCO3)OCCO1,"[-0.691284, 0.092061, -0.26896, 0.415538, -0.030461, -0.126725, -0.197691, 0.141562, 0.136014, -0.219427, -0.261777, 0.079635, -0.212521, 0.072277, -0.252696, -0.333327, 0.039992, 0.039306, -0.3453, 0.275798, 0.276826, 0.060768, 0.027356, 0.10111, 0.101814, 0.109728, 0.12838, 0.129201, 0.072358, 0.057909, 0.092224, 0.090893, 0.073848, 0.062026, 0.074414, 0.058014, 0.072974, 0.058142]"
O=C(Nc1nc(-c2cccs2)n[nH]1)c1occc1Br,"[-0.483889, 0.521836, -0.435739, 0.490141, -0.507067, 0.293249, -0.056546, -0.137122, -0.117727, -0.192929, 0.102079, -0.321765, -0.222649, -0.000543, -0.100157, 0.089549, -0.241068, 0.020102, -0.019272, 0.282751, 0.128628, 0.127844, 0.153062, 0.329777, 0.131515, 0.165942]"
CCCC[C@H](CC)CNc1cccc2c1C(=N)N=C2N,"[-0.323597, -0.073818, -0.126357, -0.156676, -0.00639, -0.102648, -0.327086, -0.016391, -0.370918, 0.242876, -0.201338, -0.071146, -0.163695, -0.039395, -0.172769, 0.461439, -0.663082, -0.623627, 0.460649, -0.608669, 0.097006, 0.095365, 0.09511, 0.061297, 0.056119, 0.06443, 0.067727, 0.066392, 0.068692, 0.047945, 0.065299, 0.064029, 0.098342, 0.103216, 0.098153, 0.075153, 0.064783, 0.254788, 0.115952, 0.107629, 0.108896, 0.307966, 0.345199, 0.353147]"
CCC(CC1CCCC1)C(=O)Oc1cccc(S(C)(=O)=O)c1,"[-0.33326, -0.088637, -0.113223, -0.186386, 0.046961, -0.160692, -0.119099, -0.114638, -0.154951, 0.608782, -0.499722, -0.301593, 0.280388, -0.172893, -0.062042, -0.108926, -0.086749, 1.138183, -0.526065, -0.596924, -0.597415, -0.196013, 0.108428, 0.104958, 0.10136, 0.076542, 0.072472, 0.088501, 0.079116, 0.079868, 0.044977, 0.072955, 0.070159, 0.061327, 0.060921, 0.059641, 0.060451, 0.069999, 0.064533, 0.137046, 0.119578, 0.123294, 0.186567, 0.177426, 0.17644, 0.148356]"
Cc1cc2nc(C)c(S(C)(=O)=O)nc2cc1C,"[-0.365675, 0.128078, -0.231045, 0.173362, -0.356708, 0.302448, -0.421832, -0.019928, 1.144651, -0.523592, -0.604875, -0.605672, -0.297521, 0.16527, -0.221047, 0.119919, -0.367455, 0.122401, 0.124499, 0.12233, 0.128852, 0.143229, 0.137382, 0.142345, 0.201851, 0.183437, 0.183815, 0.124077, 0.12347, 0.122066, 0.12187]"
n1c2c(n(-c3ccccc3)nc2C)c(N)c2c1CCC2,"[-0.427966, 0.071891, -0.061682, 0.068158, 0.149846, -0.172911, -0.081392, -0.112765, -0.078115, -0.169506, -0.345329, 0.190151, -0.373341, 0.221966, -0.628804, -0.119173, 0.226112, -0.193199, -0.102674, -0.135695, 0.1183, 0.10896, 0.10622, 0.108702, 0.123526, 0.129143, 0.130013, 0.129635, 0.321983, 0.318317, 0.092796, 0.09296, 0.070398, 0.069658, 0.077834, 0.075983]"
C=CC=c1c(=CC)oc2c(NCc3ccccc3)nc(C)nc12,"[-0.318346, -0.021019, -0.086828, -0.05161, 0.165299, -0.13251, -0.313145, -0.227646, 0.018691, 0.329404, -0.360801, -0.009455, 0.066339, -0.148166, -0.094131, -0.102029, -0.094314, -0.147305, -0.502171, 0.464323, -0.428238, -0.479129, 0.141728, 0.132474, 0.137428, 0.099416, 0.108957, 0.117666, 0.111871, 0.11463, 0.113815, 0.300343, 0.076333, 0.077184, 0.112427, 0.105812, 0.10503, 0.105533, 0.112221, 0.135337, 0.134197, 0.130387]"
CC(C)(CO)c1nc2ccccc2n1CCC(=O)O,"[-0.384017, 0.120847, -0.384398, 0.076872, -0.539249, 0.259145, -0.489177, 0.144736, -0.15656, -0.12247, -0.106888, -0.1881, 0.077883, -0.087307, 1.3e-05, -0.34358, 0.701266, -0.533319, -0.548976, 0.110865, 0.121082, 0.115769, 0.12145, 0.122511, 0.113323, 0.048676, 0.072017, 0.369694, 0.12071, 0.104385, 0.104392, 0.116467, 0.082377, 0.093289, 0.13406, 0.136344, 0.415866]"
O=C(O)CCC1(C2CCCCC2)CCC(=O)NC1,"[-0.578059, 0.714083, -0.55857, -0.286062, -0.165734, 0.077584, -0.018913, -0.153302, -0.121639, -0.122608, -0.117394, -0.155223, -0.154351, -0.255047, 0.584367, -0.622296, -0.42422, -0.036686, 0.421127, 0.120427, 0.110522, 0.082409, 0.08236, 0.048072, 0.070361, 0.069118, 0.063036, 0.064436, 0.063217, 0.064293, 0.065834, 0.066784, 0.073883, 0.06967, 0.083812, 0.078441, 0.112803, 0.119075, 0.312219, 0.085441, 0.06673]"
Cc1cc(C)n2c(CNC(=O)CC3C=CCC3)nnc2n1,"[-0.416135, 0.386319, -0.339165, 0.317441, -0.415659, -0.146862, 0.231192, -0.040157, -0.413279, 0.581062, -0.571845, -0.302058, 0.063076, -0.160469, -0.12066, -0.114023, -0.149749, -0.260948, -0.337473, 0.398194, -0.440409, 0.138516, 0.139478, 0.138625, 0.153681, 0.147578, 0.151046, 0.145675, 0.084562, 0.084971, 0.292254, 0.105553, 0.117887, 0.058804, 0.107948, 0.09989, 0.072499, 0.069201, 0.073069, 0.07037]"
Nc1nc(Oc2ccccc2)c(Br)c(=O)[nH]1,"[-0.670069, 0.639272, -0.584511, 0.440699, -0.243267, 0.267151, -0.195883, -0.077705, -0.119417, -0.074454, -0.202557, -0.292208, -0.070536, 0.547409, -0.572299, -0.467558, 0.367179, 0.358069, 0.137882, 0.109343, 0.103962, 0.107661, 0.139393, 0.352444]"
N#CC(CC(=O)NCC1CCCO1)c1cccnc1,"[-0.457578, 0.301782, -0.016263, -0.285501, 0.57121, -0.581317, -0.406321, -0.055809, 0.182014, -0.190426, -0.153438, 0.071588, -0.322205, 0.028134, -0.091832, -0.135082, 0.088866, -0.33421, 0.043246, 0.119687, 0.136474, 0.119962, 0.297865, 0.073938, 0.086895, 0.046442, 0.086698, 0.089452, 0.082624, 0.077801, 0.058887, 0.042865, 0.117395, 0.123702, 0.087564, 0.09489]"
COc1cc(C(=O)N(C)c2cnn(C)c2)cc(OC)c1C,"[-0.132003, -0.197958, 0.221856, -0.29891, 0.018583, 0.487121, -0.538605, -0.11705, -0.215716, 0.078756, -0.095603, -0.335201, 0.227336, -0.251406, -0.211583, -0.302354, 0.221692, -0.192669, -0.133793, -0.070974, -0.336371, 0.108487, 0.099258, 0.0954, 0.124619, 0.114825, 0.103864, 0.111381, 0.137732, 0.127454, 0.115014, 0.128963, 0.13778, 0.124613, 0.095203, 0.098525, 0.109882, 0.113962, 0.114335, 0.113555]"
NCc1cccc(-c2c(F)ccc3cnccc23)c1,"[-0.686204, 0.036061, 0.09011, -0.140144, -0.085454, -0.146045, 0.088104, -0.114496, 0.265266, -0.148124, -0.211557, -0.098463, 0.000178, 0.072177, -0.350644, 0.077938, -0.185101, 0.078816, -0.199275, 0.285311, 0.281035, 0.044154, 0.065803, 0.102218, 0.103907, 0.109285, 0.142725, 0.120124, 0.087378, 0.088318, 0.115818, 0.110781]"
CC1=C(C(=O)O)C2(CCN(C(C)C)CC2)OC1=O,"[-0.35684, 0.061132, -0.184358, 0.671285, -0.531442, -0.527575, 0.297393, -0.233797, -0.031625, -0.256489, 0.204517, -0.387547, -0.384587, -0.005492, -0.236528, -0.326183, 0.552523, -0.512354, 0.134279, 0.129944, 0.142951, 0.422881, 0.100285, 0.107403, 0.059958, 0.081927, 0.015978, 0.11107, 0.11031, 0.10227, 0.102432, 0.113564, 0.11281, 0.054443, 0.065085, 0.105715, 0.114663]"
O=C1Sc2ccc(S(=O)(=O)NCCO)c3cccc1c23,"[-0.396494, 0.3844, -0.091866, 0.055104, -0.115762, -0.047747, -0.170335, 1.16636, -0.561766, -0.559993, -0.559325, -0.007835, 0.104543, -0.577615, 0.08356, -0.103758, -0.083237, -0.047585, -0.058243, -0.002573, 0.140824, 0.121964, 0.322672, 0.072384, 0.098345, 0.065564, 0.036039, 0.354775, 0.129091, 0.12102, 0.127489]"
O=C(Nc1ccc2c3c(cccc13)S(=O)(=O)N2)c1ccccc1,"[-0.52855, 0.544592, -0.430558, 0.156027, -0.150191, -0.20425, 0.213813, -0.039127, -0.128565, -0.066867, -0.086727, -0.102922, 0.010048, 1.208824, -0.567953, -0.568556, -0.534483, -0.045518, -0.123365, -0.09031, -0.098396, -0.090759, -0.122168, 0.299186, 0.135852, 0.133351, 0.130272, 0.120238, 0.112106, 0.356831, 0.116776, 0.108633, 0.107688, 0.109329, 0.115697]"
CC(C)(C)c1csc2nc(-c3ccncc3)c(CC(=O)O)n12,"[-0.390773, 0.231631, -0.384646, -0.39021, 0.127846, -0.289756, 0.075005, 0.215314, -0.459151, 0.0764, 0.108327, -0.171696, 0.095932, -0.354996, 0.095635, -0.185036, 0.064262, -0.337004, 0.703693, -0.556945, -0.545172, -0.071555, 0.114456, 0.120387, 0.119927, 0.122354, 0.113827, 0.112248, 0.12071, 0.109746, 0.117753, 0.170305, 0.126367, 0.085861, 0.087243, 0.119625, 0.137614, 0.142049, 0.422424]"
O=C(O)c1ccc(Cn2nc(C(F)F)c(Cl)c2C(F)F)o1,"[-0.552517, 0.608361, -0.532503, 0.044034, -0.151721, -0.231276, 0.218797, -0.123434, 0.178247, -0.288894, -0.014086, 0.430543, -0.222678, -0.222596, 0.005096, -0.039684, -0.089422, 0.425973, -0.202295, -0.21763, -0.150464, 0.42465, 0.162874, 0.160067, 0.137479, 0.131838, 0.057026, 0.054213]"
COC1c2ccccc2C2(CCN(CC(C)(C)N)CC2)C1O,"[-0.138175, -0.24479, 0.106551, -0.01376, -0.130359, -0.112504, -0.106991, -0.132246, 0.026684, 0.056493, -0.193501, -0.024439, -0.171858, -0.111948, 0.369961, -0.402013, -0.422096, -0.750188, -0.016787, -0.185776, 0.145366, -0.535116, 0.102397, 0.079132, 0.080507, 0.048166, 0.100407, 0.10093, 0.101146, 0.09216, 0.074559, 0.078082, 0.042235, 0.070302, 0.0603, 0.071783, 0.113623, 0.117815, 0.108902, 0.110431, 0.10273, 0.10887, 0.281433, 0.286696, 0.051047, 0.045998, 0.070997, 0.087537, 0.031176, 0.368133]"
O=C(C=C1N=C(c2ccccc2)NO1)c1ccccc1,"[-0.520175, 0.448367, -0.458519, 0.434027, -0.471267, 0.352395, -0.004971, -0.107256, -0.087775, -0.069233, -0.093378, -0.084319, -0.246719, -0.115428, -0.021804, -0.104129, -0.100433, -0.08916, -0.09963, -0.116759, 0.145502, 0.112481, 0.111616, 0.111393, 0.115905, 0.11554, 0.312297, 0.110895, 0.106624, 0.101788, 0.104907, 0.107217]"
S=P(N1C(CC)C1)(N1C(CC)C1)N1C(CC)C1,"[-0.641568, 0.947849, -0.410354, 0.112336, -0.111952, -0.325812, -0.119455, -0.426627, 0.103551, -0.112512, -0.323336, -0.107275, -0.403073, 0.101985, -0.10648, -0.325696, -0.120229, 0.077826, 0.080837, 0.08381, 0.100247, 0.098479, 0.104096, 0.111379, 0.108164, 0.07201, 0.071155, 0.083568, 0.099794, 0.10144, 0.103895, 0.108208, 0.10763, 0.073528, 0.073986, 0.078424, 0.103054, 0.101455, 0.102735, 0.116729, 0.1062]"
Cn1cc([C@@H](O)[C@H]2C(=O)N3C(C(=O)O)=C(C(C)(C)C)O[C@H]23)nn1,"[-0.258228, 0.210831, -0.170397, 0.047862, 0.225683, -0.536451, -0.265074, 0.531788, -0.438436, -0.289751, -0.145134, 0.640036, -0.561717, -0.535315, 0.214097, 0.219584, -0.389835, -0.382128, -0.38845, -0.228377, 0.248232, -0.267432, -0.165115, 0.133903, 0.139013, 0.126348, 0.162023, 0.078503, 0.376446, 0.142812, 0.424946, 0.117247, 0.114271, 0.113483, 0.115374, 0.111045, 0.11397, 0.111491, 0.114841, 0.116396, 0.071615]"
CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C(C(=O)O)=C[C@]3(C)CC[C@@H]12,"[-0.378344, 0.097168, -0.370177, 0.408168, -0.435147, -0.08816, 0.296138, -0.43364, -0.030386, 0.115522, -0.373808, 0.078629, -0.295279, 0.474753, -0.475948, -0.200931, 0.685192, -0.550431, -0.549522, -0.045508, 0.141473, -0.367135, -0.176668, -0.151442, -0.070527, 0.112769, 0.118586, 0.124052, 0.11691, 0.12507, 0.11938, 0.122668, 0.125745, 0.132213, 0.118431, 0.139773, 0.422578, 0.119283, 0.11805, 0.128346, 0.12603, 0.095276, 0.090721, 0.079529, 0.094044, 0.066559]"
Cc1ccc(-n2nnc(C(=O)Nc3nc[nH]n3)c2C2CC2)cc1,"[-0.380189, 0.170133, -0.141366, -0.148129, 0.131497, 0.052487, -0.136846, -0.229885, -0.093181, 0.544584, -0.510676, -0.428745, 0.471233, -0.475812, 0.153546, -0.121115, -0.402022, 0.126185, -0.058429, -0.216276, -0.212889, -0.147094, -0.147132, 0.120173, 0.124564, 0.123351, 0.119309, 0.128579, 0.321232, 0.125344, 0.319232, 0.112916, 0.123513, 0.109455, 0.12052, 0.103862, 0.131895, 0.116176]"
COc1ccc(C(=O)n2nc(C)c3c2CC2C3C2(C)C)c(OC)n1,"[-0.125794, -0.215339, 0.452015, -0.310166, 0.004672, -0.249461, 0.517544, -0.492065, -0.000662, -0.370947, 0.223296, -0.377108, -0.116461, 0.111692, -0.180974, -0.105162, -0.126757, 0.193449, -0.377772, -0.373937, 0.432906, -0.20057, -0.12386, -0.515395, 0.102353, 0.10994, 0.102024, 0.147123, 0.119438, 0.127937, 0.130272, 0.126504, 0.105697, 0.1054, 0.090998, 0.09524, 0.108842, 0.109022, 0.1065, 0.109959, 0.106471, 0.108993, 0.111218, 0.101, 0.101925]"
CN1C(=O)Cc2cc(C(C)(C)C3CCNC3)ccc21,"[-0.202815, -0.110376, 0.520709, -0.564399, -0.303254, 0.032664, -0.190537, 0.04059, 0.16063, -0.382814, -0.384771, -0.041256, -0.18532, 0.017075, -0.451579, -0.014011, -0.132186, -0.195132, 0.107763, 0.107462, 0.123004, 0.107664, 0.143194, 0.14321, 0.115679, 0.109894, 0.106232, 0.105638, 0.107933, 0.113589, 0.111301, 0.049715, 0.070434, 0.076361, 0.051044, 0.064896, 0.231451, 0.055431, 0.065527, 0.103798, 0.115563]"
S1C(SCC(=O)OC)=C(C#N)C(=O)NC1c1ccccc1,"[-0.006266, 0.029155, 0.014986, -0.310297, 0.638786, -0.515227, -0.252691, -0.125576, -0.144731, 0.292932, -0.427187, 0.552601, -0.547264, -0.434241, 0.126633, 0.029874, -0.137066, -0.081844, -0.091034, -0.083276, -0.137673, 0.15876, 0.153465, 0.106882, 0.108208, 0.113362, 0.331949, 0.081093, 0.114853, 0.108452, 0.108992, 0.111999, 0.111394]"
CC(C)(C)Oc1c(C#N)ccc(F)c1S(C)(=O)=O,"[-0.434796, 0.454812, -0.440402, -0.433327, -0.301084, 0.300001, -0.084762, 0.293613, -0.431047, -0.02527, -0.238991, 0.353657, -0.125063, -0.342753, 1.18024, -0.526206, -0.576249, -0.603898, 0.121549, 0.133998, 0.123156, 0.146832, 0.119683, 0.11879, 0.119307, 0.14088, 0.111209, 0.137406, 0.16008, 0.183713, 0.170337, 0.194584]"
CN(CC1CCN(C(=O)OC(C)(C)C)C1)c1ncccc1O,"[-0.21595, -0.110438, -0.063386, 0.000143, -0.172574, -0.006546, -0.22857, 0.662682, -0.599133, -0.362468, 0.45554, -0.441472, -0.43781, -0.421212, -0.046812, 0.222952, -0.389861, 0.055483, -0.180632, -0.206411, 0.186017, -0.475661, 0.093157, 0.103971, 0.101876, 0.06926, 0.076488, 0.058086, 0.084533, 0.080916, 0.060367, 0.070776, 0.125729, 0.122631, 0.12697, 0.125954, 0.122255, 0.119502, 0.119019, 0.119987, 0.119401, 0.082763, 0.069245, 0.080781, 0.113953, 0.129655, 0.398846]"
NCC=C1OC(=O)c2c(O)ccc(Br)c21,"[-0.692892, 0.078615, -0.19234, 0.179933, -0.299347, 0.587539, -0.50506, -0.215622, 0.351412, -0.464374, -0.226347, -0.076355, 0.047483, -0.091266, -0.003695, 0.288266, 0.283875, 0.068604, 0.06895, 0.127161, 0.417088, 0.141603, 0.12677]"
s1c2[n+](c3c(cccc3)c(=O)n2C)c(-c2cc([N+]([O-])=O)ccc2)c1,"[0.200572, 0.213463, -0.050195, 0.179549, -0.127803, -0.052415, -0.075817, -0.019916, -0.161796, 0.490103, -0.447498, -0.068217, -0.230194, 0.1505, 0.036432, -0.145899, 0.065547, 0.580182, -0.374597, -0.368518, -0.093426, -0.058865, -0.092458, -0.245008, 0.135522, 0.13127, 0.125639, 0.117597, 0.157389, 0.138107, 0.136085, 0.143452, 0.14314, 0.133221, 0.127659, 0.20719]"
Cc1c(C(N)C2CCCO2)cc2c(c1C)NC(=O)C2C,"[-0.359718, 0.053369, -0.041479, 0.110482, -0.704858, 0.155731, -0.189063, -0.154444, 0.075907, -0.32923, -0.180832, -0.019527, 0.108831, 0.001646, -0.349685, -0.431828, 0.557491, -0.556219, -0.075884, -0.330555, 0.116042, 0.114052, 0.115458, 0.056759, 0.27653, 0.285723, 0.04573, 0.082291, 0.083125, 0.075695, 0.080036, 0.036852, 0.055168, 0.106617, 0.117127, 0.118153, 0.114143, 0.330689, 0.107842, 0.116376, 0.111846, 0.113612]"
COc1cc(C=Cc2ccc(N(C)C)cc2)oc(=O)c1,"[-0.13342, -0.185169, 0.361184, -0.397114, 0.338655, -0.23049, -0.071794, 0.045264, -0.103473, -0.209426, 0.189293, -0.071794, -0.226262, -0.231489, -0.211787, -0.114627, -0.267416, 0.619785, -0.567618, -0.484407, 0.10621, 0.114238, 0.105716, 0.157202, 0.131989, 0.105823, 0.110976, 0.11353, 0.103668, 0.114385, 0.093137, 0.114991, 0.105383, 0.094491, 0.110641, 0.109961, 0.159762]"
COc1cc(OC)c(C(C)(N)CC(=O)O)c(OC)c1,"[-0.126876, -0.206386, 0.318397, -0.407582, 0.263418, -0.188604, -0.127107, -0.235331, 0.388347, -0.401737, -0.755559, -0.417556, 0.705938, -0.546465, -0.562118, 0.275881, -0.164807, -0.135257, -0.421653, 0.10922, 0.098186, 0.098095, 0.139143, 0.100472, 0.106606, 0.103454, 0.109532, 0.114386, 0.112973, 0.287267, 0.278593, 0.115984, 0.134231, 0.407907, 0.098168, 0.110995, 0.09926, 0.120585]"
Cc1sc2ccccc2c1S(=O)(=O)N1CCC2(C1)OCCO2,"[-0.379883, 0.142715, 0.022593, 0.010358, -0.135688, -0.097325, -0.102508, -0.140629, 0.064388, -0.256571, 1.139091, -0.568358, -0.558327, -0.30602, 0.012251, -0.26806, 0.476887, -0.135638, -0.348898, 0.043758, 0.043923, -0.350015, 0.138505, 0.141913, 0.149088, 0.120602, 0.109324, 0.108633, 0.125661, 0.066684, 0.06502, 0.110265, 0.115602, 0.094374, 0.084081, 0.063051, 0.068926, 0.064503, 0.065727]"
O=C(O)c1c(C(F)(F)F)ncnc1C(F)(F)F,"[-0.513052, 0.641863, -0.521902, -0.118785, 0.106759, 0.734649, -0.22952, -0.235329, -0.228439, -0.313407, 0.298368, -0.314607, 0.105549, 0.740646, -0.232493, -0.237119, -0.237524, 0.446787, 0.107558]"
O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2cc(Cl)ccc12,"[-0.566228, 0.664814, -0.49769, -0.243481, 0.261027, -0.441132, 0.195238, -0.232691, 0.109199, -0.128418, -0.164516, 0.152658, -0.151345, -0.158467, -0.123545, -0.361325, 0.18953, -0.223914, 0.15921, -0.13764, -0.152196, -0.123374, 0.042988, 0.427117, 0.395739, 0.113737, 0.112909, 0.117058, 0.130684, 0.128191, 0.114305, 0.141827, 0.129776, 0.119957]"
CCc1cc2c(c(C(N)C(C)(C)C)c1)NC(=O)CC2,"[-0.318119, -0.113059, 0.090095, -0.214207, 0.01761, 0.119216, -0.033955, 0.131713, -0.687196, 0.220798, -0.380561, -0.382664, -0.387734, -0.180889, -0.417352, 0.593455, -0.583756, -0.260745, -0.137999, 0.097506, 0.099308, 0.101466, 0.074527, 0.075923, 0.108614, 0.018508, 0.284949, 0.28487, 0.101825, 0.102186, 0.108873, 0.108444, 0.10483, 0.111379, 0.115026, 0.106458, 0.104314, 0.10262, 0.288234, 0.120038, 0.120306, 0.089096, 0.096047]"
CCOC(=O)c1sc(SC)c(C(C)=O)c1C,"[-0.36279, 0.124704, -0.290072, 0.582469, -0.524808, -0.21305, 0.083369, -0.048817, 0.001607, -0.356746, -0.144387, 0.540433, -0.48606, -0.468695, 0.165055, -0.368938, 0.115121, 0.115639, 0.115948, 0.067272, 0.066987, 0.155075, 0.135512, 0.141112, 0.158035, 0.140743, 0.159404, 0.137466, 0.125126, 0.133288]"
Cc1cncc(C2C(N)CCCN2Cc2ccccc2)c1,"[-0.373388, 0.120388, 0.015753, -0.34455, 0.031913, 0.030019, 0.026453, 0.165688, -0.718474, -0.194611, -0.148935, -0.027817, -0.214908, -0.07485, 0.086833, -0.136815, -0.098977, -0.11149, -0.098666, -0.156648, -0.155171, 0.12228, 0.119368, 0.121888, 0.085749, 0.077384, 0.058504, 0.043428, 0.270276, 0.284706, 0.077301, 0.076457, 0.080228, 0.070698, 0.067625, 0.060214, 0.052537, 0.082945, 0.101014, 0.103582, 0.099237, 0.101708, 0.104024, 0.117102]"
C=CCN1CC2=C(C1=O)[C@H](c1c(OC)ccc3ccccc13)NC(=O)N2,"[-0.337893, -0.052205, -0.019307, -0.240784, -0.10536, 0.235681, -0.259265, 0.480443, -0.528257, 0.185518, -0.136414, 0.224839, -0.206582, -0.129183, -0.21613, -0.107307, 0.048973, -0.137362, -0.110244, -0.079272, -0.14115, 0.050151, -0.465174, 0.688538, -0.634301, -0.433675, 0.130135, 0.135947, 0.087493, 0.090269, 0.085031, 0.109389, 0.108334, 0.065533, 0.094639, 0.102536, 0.109233, 0.122546, 0.113268, 0.107159, 0.104092, 0.101092, 0.080927, 0.330113, 0.347986]"
Cc1cccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1C,"[-0.366448, 0.11052, -0.17476, -0.088926, -0.18634, 0.1228, -0.208264, -0.054334, 0.030342, -0.354896, -0.051437, -0.049442, 0.387698, -0.533444, 0.272171, -0.197132, 0.525471, -0.577211, -0.492421, 0.626685, -0.605032, -0.126829, -0.196673, 0.023023, -0.353034, 0.116137, 0.118647, 0.117142, 0.106442, 0.10726, 0.115184, 0.077096, 0.096798, 0.068406, 0.113855, 0.116478, 0.109387, 0.102659, 0.087751, 0.353098, 0.128777, 0.115466, 0.115546, 0.116178, 0.115574, 0.120029]"
Cn1nccc1-c1ccc2nc(C3CCN(CC4CC4)CC3)nn2c1,"[-0.249066, 0.178232, -0.34286, -0.013812, -0.289849, 0.069373, -0.006089, -0.101271, -0.180194, 0.279261, -0.504641, 0.336549, -0.028556, -0.16368, -0.016588, -0.230611, -0.04473, -0.015681, -0.239495, -0.248769, -0.023387, -0.172782, -0.416834, 0.164511, -0.041788, 0.118787, 0.115552, 0.139038, 0.119857, 0.149222, 0.122639, 0.145986, 0.078468, 0.085345, 0.088667, 0.054612, 0.046046, 0.068721, 0.043657, 0.072536, 0.107612, 0.109018, 0.109829, 0.106221, 0.049969, 0.069692, 0.080473, 0.083229, 0.13758]"
CCCCCC1C(O)C(=O)OC1(C(F)(F)F)C(F)(F)F,"[-0.329674, -0.073344, -0.127952, -0.124137, -0.166728, -0.064736, 0.088169, -0.515234, 0.563777, -0.461906, -0.270817, -0.098411, 0.727275, -0.226246, -0.227222, -0.215782, 0.710048, -0.229003, -0.228386, -0.210369, 0.097788, 0.096296, 0.097585, 0.061661, 0.061399, 0.071282, 0.072835, 0.078442, 0.070053, 0.087655, 0.088458, 0.112041, 0.087044, 0.398139]"
O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1(O)O,"[-0.555648, 0.677675, -0.527366, -0.137956, -0.381816, 0.232702, 0.028923, -0.123732, -0.093693, -0.10093, -0.091788, -0.124798, -0.086743, -0.16679, 0.123127, -0.147971, -0.120817, -0.190467, 0.24834, -0.477998, 0.669031, -0.61598, -0.62599, 0.426523, 0.122731, 0.111949, 0.105987, 0.104988, 0.106092, 0.110165, 0.122597, 0.128454, 0.125065, 0.318063, 0.397171, 0.410902]"
S=c1n2c3c(nc2c(C(=O)OCC)cn1C)cccc3,"[-0.437864, 0.310069, -0.117152, 0.103074, 0.161027, -0.442671, 0.324081, -0.214522, 0.59818, -0.511671, -0.303752, 0.122456, -0.365107, 0.043996, 0.009306, -0.227185, -0.161641, -0.093435, -0.096762, -0.162134, 0.066435, 0.070629, 0.113952, 0.115508, 0.11869, 0.13324, 0.125222, 0.123971, 0.131559, 0.131, 0.108727, 0.110215, 0.112558]"
N#CC(C(=O)CCc1ccccc1)c1cccs1,"[-0.440003, 0.306864, -0.141767, 0.485687, -0.427708, -0.26139, -0.155099, 0.107311, -0.161082, -0.09246, -0.117166, -0.092924, -0.159934, -0.011319, -0.167454, -0.109426, -0.181192, 0.087609, 0.15368, 0.1148, 0.126801, 0.092636, 0.092392, 0.108252, 0.102672, 0.104319, 0.102035, 0.1079, 0.138192, 0.130266, 0.157506]"
CNc1cc(OC2CC2)cnc1NS(C)(=O)=O,"[-0.17211, -0.347629, 0.117575, -0.271966, 0.211386, -0.246057, 0.161685, -0.263013, -0.273992, -0.084241, -0.356877, 0.289426, -0.567067, 1.297817, -0.527888, -0.621373, -0.59763, 0.105477, 0.108291, 0.084099, 0.265666, 0.137848, 0.069595, 0.130331, 0.11752, 0.128461, 0.120959, 0.096903, 0.316926, 0.189807, 0.198414, 0.181661]"
Cc1nonc1-c1csc(NC(=O)c2ccco2)n1,"[-0.379177, 0.221723, -0.258192, 0.06036, -0.219295, 0.066734, 0.17771, -0.260508, 0.101501, 0.320571, -0.40343, 0.501001, -0.491158, 0.045543, -0.17367, -0.192875, 0.070711, -0.115247, -0.422647, 0.139621, 0.138827, 0.140182, 0.173846, 0.328362, 0.154103, 0.150828, 0.124576]"
COc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1OC,"[-0.140713, -0.156973, 0.138064, -0.080432, -0.204997, 0.023554, 0.162913, -0.131803, -0.070586, -0.09192, -0.114556, 0.762091, -0.25464, -0.255377, -0.248748, -0.156669, 0.381052, -0.531219, 0.001005, -0.156901, -0.135922, 0.107714, 0.106878, 0.117975, 0.124038, 0.138476, 0.117224, 0.120582, 0.131596, 0.100043, 0.092551, 0.105702]"
Cc1nnc(Sc2c(N)cc(C(N)=O)cc2Cl)n1N,"[-0.411426, 0.299687, -0.334775, -0.291098, 0.135011, -0.041927, -0.124181, 0.310946, -0.628937, -0.231075, 0.006094, 0.598138, -0.688731, -0.587594, -0.23566, 0.154487, -0.108942, 0.065824, -0.527655, 0.154641, 0.137268, 0.136774, 0.313793, 0.340095, 0.135348, 0.335061, 0.361843, 0.128952, 0.303087, 0.294947]"
COC(=O)c1ccc(N2CCC(O)CC2)c(C#Cc2ccccc2)c1,"[-0.122276, -0.257164, 0.567235, -0.554071, -0.12515, -0.06072, -0.220042, 0.171277, -0.127745, -0.004594, -0.235215, 0.2672, -0.587333, -0.207391, -0.015843, 0.021338, -0.111072, -0.148525, 0.135141, -0.133636, -0.098643, -0.097914, -0.097816, -0.134917, -0.104396, 0.100407, 0.100814, 0.106318, 0.116012, 0.116124, 0.062348, 0.083697, 0.096066, 0.095198, 0.018264, 0.373045, 0.089361, 0.10762, 0.084045, 0.063969, 0.114128, 0.108685, 0.106554, 0.108979, 0.115277, 0.115362]"
Cc1[nH]c2c(-c3ccccn3)cnn2c(=O)c1-c1ccccc1,"[-0.406476, 0.30469, -0.336088, 0.243501, -0.206916, 0.255867, -0.201963, -0.033113, -0.164872, 0.098422, -0.370386, 0.015491, -0.293457, -0.006891, 0.475814, -0.493035, -0.254675, 0.103633, -0.138634, -0.091832, -0.103619, -0.0953, -0.140444, 0.144304, 0.137894, 0.143158, 0.314381, 0.112384, 0.112828, 0.118569, 0.089429, 0.130242, 0.112926, 0.105047, 0.104622, 0.104882, 0.109616]"
Cc1cccc(C)c1-n1nnnc1S(C)(=O)=O,"[-0.381976, 0.130647, -0.158206, -0.067948, -0.163203, 0.109788, -0.376511, -0.021111, 0.113376, -0.119099, -0.062269, -0.240808, 0.031756, 1.13022, -0.533034, -0.539418, -0.557722, 0.135875, 0.129048, 0.126183, 0.118479, 0.110703, 0.116701, 0.115074, 0.131083, 0.132889, 0.185404, 0.207985, 0.196095]"
COc1ccc(N2CCN(C(=O)CC(C)C#N)CC2)cc1,"[-0.131251, -0.223857, 0.242899, -0.233868, -0.178971, 0.146933, -0.205439, -0.044472, -0.044445, -0.18043, 0.516256, -0.557291, -0.293878, 0.06992, -0.361508, 0.297222, -0.481862, -0.040857, -0.048615, -0.166254, -0.20488, 0.092937, 0.108153, 0.093048, 0.116387, 0.109993, 0.062881, 0.088482, 0.100617, 0.073317, 0.122703, 0.125006, 0.107001, 0.128251, 0.118411, 0.122162, 0.083679, 0.075404, 0.059625, 0.089859, 0.116303, 0.130427]"
Cc1c(C(=O)N2CCC3(CCCN(C(C)C)C3=O)C2)ccn1C,"[-0.381689, 0.146822, -0.185349, 0.507682, -0.587781, -0.168919, -0.009839, -0.183796, 0.033125, -0.160772, -0.150287, -0.018847, -0.202586, 0.213801, -0.387841, -0.388915, 0.45985, -0.577062, -0.05936, -0.238942, -0.126208, 0.025316, -0.215191, 0.116658, 0.140436, 0.121228, 0.066836, 0.066584, 0.089171, 0.08846, 0.083858, 0.082585, 0.082979, 0.080099, 0.079357, 0.0606, 0.061358, 0.105587, 0.117772, 0.114501, 0.106463, 0.118677, 0.115217, 0.090067, 0.078416, 0.130048, 0.118027, 0.109468, 0.124128, 0.108207]"
Cc1ccnc(NC2CC2)c1NC(=O)c1cccnc1Cl,"[-0.367716, 0.152523, -0.272269, 0.114378, -0.430775, 0.317423, -0.384685, 0.148466, -0.268513, -0.25885, 0.006419, -0.417068, 0.542486, -0.526121, -0.139194, -0.032226, -0.146015, 0.115158, -0.358534, 0.267575, -0.096216, 0.118808, 0.126321, 0.129125, 0.118838, 0.082099, 0.24908, 0.080933, 0.115097, 0.119066, 0.11781, 0.114355, 0.3063, 0.126626, 0.128522, 0.100776]"
COCC1CC2(CCN(C(=O)c3cncc(C)c3)CC2)CN1C(C)C,"[-0.133493, -0.247872, 0.005279, 0.086535, -0.248797, 0.138498, -0.202584, -0.012935, -0.179746, 0.473226, -0.559493, -0.058752, 0.051453, -0.331529, 0.020702, 0.127158, -0.376608, -0.135308, -0.019336, -0.203104, -0.098232, -0.260745, 0.2104, -0.394987, -0.385584, 0.077458, 0.099176, 0.081098, 0.070159, 0.054579, 0.038259, 0.084194, 0.088311, 0.088925, 0.084526, 0.067517, 0.089583, 0.095045, 0.088637, 0.122033, 0.126347, 0.124201, 0.124794, 0.063188, 0.072647, 0.084183, 0.096294, 0.058466, 0.084245, 0.020537, 0.101451, 0.104859, 0.107337, 0.101881, 0.119467, 0.116462]"
CCn1ncc(-c2ccno2)c1C(=O)Nc1ccc(Cl)cc1,"[-0.351023, 0.003709, 0.175769, -0.269386, -0.046161, -0.107973, 0.222023, -0.274333, 0.044698, -0.225616, -0.075417, -0.064045, 0.511823, -0.520802, -0.400544, 0.235382, -0.167036, -0.143483, 0.142403, -0.149375, -0.150461, -0.159298, 0.123184, 0.109755, 0.113351, 0.090064, 0.093983, 0.135102, 0.170734, 0.144348, 0.269989, 0.12116, 0.12942, 0.133459, 0.134597]"
O=C(c1c(-c2cccs2)[nH]c2ccc(F)cc12)C1CC1,"[-0.46562, 0.488864, -0.216351, 0.154703, -0.048548, -0.158187, -0.115231, -0.193393, 0.108809, -0.321276, 0.154961, -0.161987, -0.233867, 0.283078, -0.171975, -0.276752, 0.026184, -0.133328, -0.210039, -0.213886, 0.127993, 0.124358, 0.15354, 0.320209, 0.129793, 0.138756, 0.143679, 0.116984, 0.112399, 0.107598, 0.114778, 0.113752]"
CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H](C2)[C@]1(C)OC(C)=O,"[-0.507088, 0.706774, -0.56077, -0.304998, 0.255484, -0.219295, -0.131509, 0.053656, 0.030959, -0.245837, 0.081014, -0.382882, -0.1987, -0.025822, -0.193498, -0.234104, 0.038071, -0.227366, 0.270588, -0.435335, -0.328129, 0.697095, -0.504, -0.569502, 0.172781, 0.165691, 0.156423, 0.138584, 0.119777, 0.132134, 0.115914, 0.117396, 0.116496, 0.091855, 0.088111, 0.041474, 0.074557, 0.104192, 0.079105, 0.099021, 0.063937, 0.097831, 0.099626, 0.131781, 0.132744, 0.127392, 0.158463, 0.147038, 0.16287]"
Brc1c2c(ncnc2NO)n(COC(CO)CO)c1,"[-0.088699, 0.008553, -0.19566, 0.285169, -0.44558, 0.269906, -0.483434, 0.357847, -0.200093, -0.382248, -0.074294, 0.146657, -0.310464, 0.107367, 0.049819, -0.529731, 0.049977, -0.520109, -0.092082, 0.083189, 0.27403, 0.355401, 0.088512, 0.076588, 0.046762, 0.061297, 0.069855, 0.374652, 0.075998, 0.059303, 0.338982, 0.142528]"
Cc1cccc2cc(C3NC(=O)c4cccnc4N3)c(Cl)nc12,"[-0.366927, 0.098157, -0.145064, -0.08952, -0.143381, 0.028011, -0.094746, -0.092734, 0.29542, -0.49156, 0.55636, -0.571869, -0.213367, -0.01396, -0.20595, 0.137514, -0.431063, 0.392308, -0.447398, 0.270916, -0.099021, -0.374712, 0.158793, 0.123942, 0.122147, 0.120251, 0.113937, 0.112406, 0.11258, 0.130381, 0.0382, 0.326307, 0.123698, 0.122748, 0.087007, 0.310185]"
NCC(Cc1nc(C(=O)O)c2ccccn12)C(=O)O,"[-0.667766, 0.045354, -0.146674, -0.22084, 0.263593, -0.39035, -0.078588, 0.63018, -0.57926, -0.536376, 0.120793, -0.144467, -0.067058, -0.144289, 0.00147, -0.01571, 0.675659, -0.559057, -0.550273, 0.283809, 0.254748, 0.070646, 0.079212, 0.104264, 0.12327, 0.102395, 0.416012, 0.140478, 0.120615, 0.131764, 0.117363, 0.419083]"
Cc1nn(-c2ccc(Cl)cc2)c2nc(N)nc(N)c12,"[-0.390203, 0.263954, -0.363605, 0.052171, 0.162985, -0.152029, -0.144918, 0.140314, -0.15211, -0.145195, -0.157177, 0.307839, -0.557695, 0.616432, -0.678653, -0.611029, 0.506972, -0.650438, -0.333234, 0.138271, 0.131068, 0.131496, 0.11827, 0.12953, 0.128001, 0.118252, 0.350906, 0.34964, 0.34774, 0.342445]"
O(c1c(OC)c2c(c3c4[n+](c2)CCC4CCC3)cc1OC)C,"[-0.193246, 0.026087, 0.154112, -0.170921, -0.13077, -0.090987, 0.092208, 0.007659, 0.102062, 0.060883, 0.035194, -0.041295, -0.17445, -0.00938, -0.148122, -0.118749, -0.155077, -0.316327, 0.227033, -0.148885, -0.135169, -0.142578, 0.106194, 0.106246, 0.111906, 0.136738, 0.109647, 0.103736, 0.098086, 0.106236, 0.084272, 0.083602, 0.081435, 0.074092, 0.08567, 0.100575, 0.101902, 0.12864, 0.122434, 0.112072, 0.111724, 0.111734, 0.097913, 0.095864]"
Cc1ccc2cccc(S(=O)(=O)NC3(CO)CCC3)c2n1,"[-0.414342, 0.350178, -0.196416, -0.077104, 0.022993, -0.104069, -0.096583, -0.059654, -0.165312, 1.182682, -0.56203, -0.598075, -0.608727, 0.272118, 0.035547, -0.520612, -0.211952, -0.12354, -0.220225, 0.198094, -0.393681, 0.131364, 0.133863, 0.137956, 0.125968, 0.120281, 0.115998, 0.116212, 0.109795, 0.317104, 0.053905, 0.053655, 0.371353, 0.08336, 0.087491, 0.082357, 0.070744, 0.086933, 0.092368]"
O=S(=O)(c1ccc2ccccc2c1)C1(c2ccccc2)OCCO1,"[-0.567195, 0.945039, -0.555781, -0.093566, -0.089711, -0.132518, 0.084604, -0.148989, -0.079732, -0.094562, -0.132239, 0.064891, -0.102813, 0.257219, -0.030927, -0.107083, -0.095672, -0.090945, -0.094328, -0.100385, -0.295707, 0.03888, 0.047497, -0.288102, 0.120927, 0.117024, 0.114135, 0.106391, 0.109843, 0.115843, 0.120926, 0.110184, 0.104247, 0.1029, 0.104544, 0.114282, 0.075056, 0.085861, 0.084752, 0.075214]"
c1ccc(C(c2nccs2)N2CCNCC2)nc1,"[-0.150738, -0.028866, -0.182325, 0.216879, -0.011935, 0.163117, -0.378716, 0.02876, -0.234206, 0.058036, -0.197436, -0.065451, -0.011056, -0.426655, -0.01924, -0.059601, -0.345544, 0.098239, 0.118401, 0.114928, 0.124356, 0.076541, 0.108862, 0.160365, 0.073791, 0.05955, 0.06198, 0.066685, 0.212662, 0.069907, 0.064325, 0.067253, 0.077014, 0.090121]"
CCOC(=O)c1sc(S(C)(=O)=O)nc1C(F)(F)F,"[-0.364452, 0.126348, -0.280633, 0.583908, -0.490883, -0.16378, 0.243593, -0.013549, 1.156919, -0.516223, -0.587787, -0.587909, -0.278381, 0.036211, 0.745049, -0.23359, -0.238257, -0.238099, 0.118136, 0.118173, 0.119808, 0.074876, 0.071841, 0.212583, 0.193336, 0.19276]"
Cc1nn(C2CCCC2)c2oc(=O)cc(C(F)(F)F)c12,"[-0.390032, 0.241575, -0.348853, 0.029743, 0.136818, -0.178788, -0.110033, -0.111005, -0.180145, 0.296402, -0.249052, 0.613962, -0.512135, -0.307639, -0.006471, 0.763935, -0.239234, -0.243172, -0.237145, -0.217573, 0.132848, 0.132142, 0.138989, 0.070603, 0.082391, 0.084813, 0.069383, 0.064993, 0.070228, 0.065223, 0.085943, 0.082488, 0.168799]"
O=c1[nH]n2c(-c3ccccc3)nc(O)c2c2ccccc12,"[-0.545702, 0.516542, -0.316142, 0.097392, 0.20904, 0.018181, -0.137944, -0.084796, -0.094716, -0.090076, -0.112048, -0.55167, 0.368009, -0.475907, -0.113481, 0.081487, -0.140038, -0.056998, -0.117467, -0.075141, -0.107481, 0.307488, 0.114007, 0.107239, 0.107125, 0.110567, 0.113699, 0.415487, 0.115369, 0.108732, 0.112152, 0.117093]"
O=C1OCC2=C1CC[C@]1(C)C3=C[C@@H]4O[C@]4(C(C)C)[C@@H](O)[C@@]34O[C@H]4C[C@@H]21,"[-0.526353, 0.554949, -0.304832, -0.004133, 0.052323, -0.121062, -0.119223, -0.179992, 0.133148, -0.383986, 0.001956, -0.185606, 0.087987, -0.341418, 0.134412, 0.050569, -0.354475, -0.358339, 0.121163, -0.544642, 0.122874, -0.302831, 0.101123, -0.198661, -0.050556, 0.104985, 0.103508, 0.097905, 0.092388, 0.080634, 0.084478, 0.120516, 0.108454, 0.113398, 0.117341, 0.084258, 0.066504, 0.111813, 0.097267, 0.115192, 0.106295, 0.10958, 0.104753, 0.054944, 0.376082, 0.082236, 0.103923, 0.094694, 0.084458]"
O1Cc2c(cc3c(c2)C(c2ccc(N)cc2)=NN=C(C)C3)C1,"[-0.306057, 0.030808, 0.019269, 0.045099, -0.205044, 0.096349, -0.027706, -0.14979, 0.159576, -0.024292, -0.10049, -0.235022, 0.313335, -0.674538, -0.234099, -0.092987, -0.242708, -0.284871, 0.314085, -0.415199, -0.254739, 0.021169, 0.068398, 0.068575, 0.121222, 0.116777, 0.102078, 0.120211, 0.334345, 0.32495, 0.121881, 0.104305, 0.13231, 0.133296, 0.129093, 0.114346, 0.113666, 0.071247, 0.07115]"
COc1ccc(OC[C@@H]2[C@H]3CC[C@H](C3)N2S(=O)(=O)N(C)C)cc1,"[-0.130946, -0.230248, 0.233754, -0.219436, -0.193544, 0.234676, -0.249622, 0.006893, 0.087186, -0.017958, -0.157287, -0.196273, 0.138463, -0.219815, -0.362749, 1.182237, -0.590909, -0.583504, -0.22566, -0.216825, -0.209473, -0.198025, -0.181552, 0.091113, 0.092323, 0.106659, 0.116374, 0.12796, 0.072621, 0.07699, 0.057677, 0.083058, 0.076528, 0.077552, 0.084221, 0.089813, 0.06334, 0.087183, 0.105872, 0.094713, 0.11602, 0.095668, 0.120253, 0.115288, 0.09761, 0.126696, 0.125085]"
Cc1nn(C)cc1COC(=O)c1cc2ccccc2oc1=O,"[-0.374989, 0.194432, -0.413206, 0.223249, -0.251358, -0.133767, -0.136821, 0.069671, -0.301496, 0.602604, -0.504242, -0.23388, -0.005741, -0.037911, -0.101296, -0.125629, -0.042585, -0.211923, 0.265238, -0.251069, 0.587952, -0.503739, 0.122081, 0.13067, 0.123623, 0.117351, 0.131796, 0.118509, 0.145046, 0.079436, 0.090597, 0.131051, 0.121157, 0.115591, 0.114473, 0.145126]"
Nn1c(SCc2nnnn2C2CC2)nnc1-c1cccs1,"[-0.493215, 0.085015, 0.140465, -0.047153, -0.21083, 0.265059, -0.317402, -0.085418, -0.146967, 0.064882, 0.061203, -0.232031, -0.241837, -0.280968, -0.287408, 0.209993, -0.059122, -0.125378, -0.116532, -0.183568, 0.067182, 0.298301, 0.300693, 0.155787, 0.134608, 0.093892, 0.133918, 0.134005, 0.130735, 0.135999, 0.131714, 0.130456, 0.153922]"
CCNC(=O)C1CCC(C)(c2ncnn2C2CCCCC2)C1(C)C,"[-0.357802, 0.081827, -0.440199, 0.548311, -0.576704, -0.152329, -0.137645, -0.175891, 0.0694, -0.377947, 0.235235, -0.438774, 0.127328, -0.342936, 0.056705, 0.104284, -0.180697, -0.117223, -0.126404, -0.117583, -0.18462, 0.197361, -0.393859, -0.383829, 0.111828, 0.11618, 0.111912, 0.049207, 0.064488, 0.302794, 0.076347, 0.073546, 0.086321, 0.082015, 0.078723, 0.116703, 0.112068, 0.123295, 0.115475, 0.049571, 0.083954, 0.083912, 0.073184, 0.067005, 0.071903, 0.065697, 0.067637, 0.073005, 0.090054, 0.080341, 0.107144, 0.121518, 0.1038, 0.116664, 0.100533, 0.107164]"
CC(C)(C)OC(=O)N1CC2(CCC1C(=O)O)CC2,"[-0.436287, 0.45514, -0.438199, -0.425367, -0.346115, 0.674448, -0.594227, -0.253631, -0.070467, 0.138693, -0.17046, -0.160761, -0.006842, 0.638442, -0.542057, -0.543385, -0.267106, -0.269633, 0.12337, 0.124195, 0.127673, 0.122748, 0.128593, 0.124472, 0.123097, 0.12223, 0.120713, 0.092152, 0.071103, 0.079011, 0.09036, 0.094954, 0.092511, 0.104014, 0.422119, 0.11195, 0.113445, 0.113996, 0.11511]"
COc1c(C(=O)O)c2cccc(Cl)c2[nH]c1=O,"[-0.130214, -0.150112, 0.120162, -0.186199, 0.68724, -0.541198, -0.541348, 0.019401, -0.135054, -0.092286, -0.144941, 0.051612, -0.10127, 0.13936, -0.353434, 0.475848, -0.530925, 0.107891, 0.105161, 0.100463, 0.421679, 0.121411, 0.117867, 0.128787, 0.310097]"
CC(CC(=O)Oc1ccccc1S(=O)(=O)O)CC(C)(C)C,"[-0.362193, 0.104723, -0.322221, 0.655586, -0.523322, -0.314619, 0.284359, -0.179051, -0.033572, -0.106407, -0.049477, -0.216069, 1.293336, -0.600367, -0.584802, -0.621182, -0.220213, 0.264849, -0.389839, -0.383523, -0.385397, 0.107295, 0.105504, 0.105728, 0.049166, 0.134687, 0.122588, 0.136534, 0.118258, 0.121376, 0.126728, 0.455971, 0.080576, 0.075215, 0.109882, 0.101793, 0.105775, 0.106115, 0.107383, 0.105347, 0.104036, 0.104095, 0.105345]"
Cc1nc(C)c(CN(c2ccc(Cl)cc2F)S(C)(=O)=O)s1,"[-0.393695, 0.267307, -0.431331, 0.230382, -0.381059, -0.112132, -0.013322, -0.347586, 0.051317, -0.100656, -0.168158, 0.185719, -0.125095, -0.289829, 0.248808, -0.135698, 1.219581, -0.528277, -0.583323, -0.591025, -0.008798, 0.143708, 0.139696, 0.138902, 0.135567, 0.116331, 0.123088, 0.105541, 0.097911, 0.132265, 0.134075, 0.162225, 0.190003, 0.189408, 0.198151]"
ON=C1C[C@H](c2ccco2)N[C@H](c2ccco2)[C@H]1Cc1ccccc1,"[-0.392522, -0.206057, 0.207482, -0.257801, 0.112328, 0.16545, -0.234773, -0.202183, 0.012376, -0.151332, -0.468794, 0.086844, 0.175041, -0.237928, -0.199629, 0.007413, -0.175837, -0.078723, -0.195795, 0.116338, -0.147654, -0.101615, -0.117398, -0.097561, -0.149042, 0.376915, 0.110844, 0.112285, 0.073766, 0.146273, 0.142074, 0.119424, 0.25378, 0.076827, 0.133968, 0.138784, 0.110761, 0.077735, 0.08948, 0.085446, 0.094287, 0.099776, 0.098002, 0.099197, 0.091746]"
C[C@H](O)[C@H]1C(=O)N2[C@@H](C(=O)O)/C(=C/CO)S[C@H]12,"[-0.418013, 0.299294, -0.568879, -0.233838, 0.518624, -0.461186, -0.244002, -0.027357, 0.646654, -0.553427, -0.521533, 0.004893, -0.2139, 0.146582, -0.550942, -0.087886, 0.070131, 0.122476, 0.124723, 0.120478, 0.054905, 0.384629, 0.124586, 0.12448, 0.42747, 0.126187, 0.072678, 0.047347, 0.371898, 0.092929]"
O=S(=O)(NCc1cccnc1)c1cc(Cl)cc(Cl)c1O,"[-0.564151, 1.195368, -0.572966, -0.539817, 0.002994, 0.034949, -0.096038, -0.142951, 0.086704, -0.342893, 0.054535, -0.177708, -0.138746, 0.149862, -0.113364, -0.175228, 0.035318, -0.075942, 0.268941, -0.453066, 0.316468, 0.090269, 0.072569, 0.118246, 0.121916, 0.086579, 0.084372, 0.121977, 0.152185, 0.399618]"
Cn1cccc1C(O)CNC(=O)NC1CCCN(C2CCCCC2)C1,"[-0.232365, 0.068792, -0.125077, -0.208426, -0.259339, 0.019309, 0.18862, -0.559177, -0.051757, -0.44664, 0.684854, -0.646073, -0.523158, 0.160525, -0.181746, -0.140262, -0.030968, -0.211806, 0.121406, -0.180941, -0.115139, -0.125509, -0.116134, -0.180427, -0.089949, 0.129268, 0.111388, 0.107713, 0.118666, 0.126963, 0.127372, 0.045233, 0.371699, 0.084081, 0.083783, 0.303766, 0.296118, 0.04481, 0.083966, 0.083708, 0.070122, 0.073717, 0.039212, 0.070381, 0.014586, 0.070122, 0.07912, 0.066073, 0.063447, 0.06372, 0.062032, 0.064561, 0.060685, 0.069189, 0.074898, 0.051406, 0.069581]"
O=C1N=C(O)/C(=C\NNC(=O)CCCC)C(=O)N1c1ccccc1,"[-0.534394, 0.67673, -0.620685, 0.546536, -0.478069, -0.323786, 0.163192, -0.136087, -0.341768, 0.568593, -0.52434, -0.277839, -0.108629, -0.077536, -0.328672, 0.524372, -0.536749, -0.294959, 0.19859, -0.16133, -0.092848, -0.107888, -0.090044, -0.160608, 0.427243, 0.129479, 0.279819, 0.29701, 0.12603, 0.110703, 0.075014, 0.077106, 0.066366, 0.063815, 0.100385, 0.097951, 0.098752, 0.127342, 0.106243, 0.103859, 0.106049, 0.125054]"
CCSc1cc(C2=CC(c3cccs3)=NC(=O)C2C#N)c(C)o1,"[-0.318957, -0.078481, -0.082039, 0.169671, -0.304331, -0.102035, 0.152935, -0.261504, 0.324196, -0.068748, -0.107639, -0.11906, -0.147268, 0.12654, -0.499625, 0.573102, -0.493234, -0.173429, 0.314385, -0.433476, 0.285753, -0.416667, -0.176422, 0.112058, 0.120124, 0.113292, 0.098382, 0.099796, 0.156487, 0.118819, 0.128456, 0.13242, 0.159704, 0.1603, 0.139808, 0.142401, 0.154287]"
CN1CCCC1C1CCCN1C(=O)C(C)(C)n1cc(Cl)cn1,"[-0.233949, -0.192445, -0.026997, -0.142238, -0.16774, 0.063803, 0.080806, -0.171326, -0.133986, -0.021678, -0.182029, 0.412652, -0.535065, 0.185385, -0.401798, -0.398981, 0.123965, -0.149495, 0.039499, -0.096465, -0.092717, -0.276326, 0.076595, 0.101268, 0.093765, 0.069324, 0.041665, 0.071091, 0.074271, 0.074449, 0.079714, 0.050221, 0.052775, 0.087307, 0.083413, 0.081097, 0.085642, 0.071233, 0.060613, 0.131639, 0.12863, 0.122563, 0.138448, 0.13006, 0.119331, 0.152214, 0.139796]"
O=C(Nc1cc(-c2ccc(C(O)(c3nc[nH]c3)C)cc2)ccc1)C,"[-0.600676, 0.646659, -0.45745, 0.238357, -0.241757, 0.085843, 0.051416, -0.145842, -0.12469, 0.028885, 0.322553, -0.573797, 0.057045, -0.429203, 0.133647, -0.243756, -0.114265, -0.42609, -0.126211, -0.138536, -0.165648, -0.075013, -0.198977, -0.482445, 0.321717, 0.123048, 0.107658, 0.112611, 0.383552, 0.105153, 0.317641, 0.130179, 0.127244, 0.125844, 0.123346, 0.106302, 0.105951, 0.109448, 0.107604, 0.119595, 0.142297, 0.155502, 0.155262]"
O=c1cc[nH]c(N2CCc3sccc3C2C2CC2)n1,"[-0.590613, 0.591743, -0.350205, 0.124508, -0.35847, 0.492474, -0.233462, -0.009168, -0.172765, -0.010321, 0.034064, -0.192898, -0.153778, -0.014217, 0.099938, -0.055554, -0.236421, -0.229244, -0.569309, 0.148138, 0.110512, 0.32341, 0.084377, 0.085808, 0.09405, 0.103589, 0.15164, 0.132409, 0.079863, 0.086486, 0.102896, 0.109745, 0.106161, 0.114614]"
CN1CCN(C(=NCc2ccc(Cl)cc2)Nc2ccccc2)CC1,"[-0.230176, -0.178033, -0.044167, -0.050589, -0.226353, 0.452654, -0.475367, 9.2e-05, 0.072822, -0.118334, -0.155952, 0.149124, -0.158, -0.162655, -0.11696, -0.451528, 0.259359, -0.211001, -0.074959, -0.150927, -0.072958, -0.205948, -0.039077, -0.050848, 0.074177, 0.090246, 0.093769, 0.069933, 0.054356, 0.082997, 0.071098, 0.066964, 0.069833, 0.104228, 0.122184, 0.121853, 0.116139, 0.302703, 0.110331, 0.102033, 0.100322, 0.100423, 0.116913, 0.074267, 0.057793, 0.056463, 0.080757]"
COc1ccc(-c2cc(N)c(=O)oc2C)cc1OC,"[-0.132792, -0.191085, 0.136798, -0.221814, -0.157019, 0.08764, -0.097529, -0.203869, 0.119453, -0.637322, 0.507658, -0.547685, -0.235392, 0.268505, -0.409964, -0.258981, 0.163011, -0.196619, -0.130164, 0.09663, 0.109026, 0.096139, 0.121493, 0.109514, 0.13198, 0.329474, 0.323993, 0.142515, 0.13219, 0.131964, 0.131464, 0.09444, 0.091057, 0.095292]"
C=CCN[C@](C)(C(=O)OCC)c1cccc(O)c1,"[-0.348206, -0.043485, 0.013548, -0.448678, 0.137782, -0.40741, 0.551721, -0.514125, -0.278852, 0.124629, -0.37414, 0.076397, -0.181791, -0.056759, -0.272204, 0.339258, -0.506575, -0.26512, 0.13365, 0.132217, 0.097252, 0.058997, 0.075898, 0.250908, 0.11842, 0.116141, 0.12603, 0.063152, 0.06999, 0.120503, 0.12093, 0.115745, 0.101855, 0.102426, 0.124614, 0.398794, 0.126488]"
Cc1nc(Br)c2noc(C(=O)O)c2n1,"[-0.447081, 0.504864, -0.389131, 0.271883, -0.046259, 0.033096, -0.155285, -0.003027, -0.017331, 0.617071, -0.487648, -0.523584, 0.15427, -0.397373, 0.159252, 0.151847, 0.150957, 0.423479]"
Cc1nn(C)c(OC2CC(C)CC(C)(C)C2)c1N,"[-0.359676, 0.13605, -0.422245, 0.114161, -0.226929, 0.12481, -0.289083, 0.213214, -0.235659, 0.088922, -0.366, -0.21748, 0.23029, -0.387912, -0.383959, -0.253573, 0.003269, -0.630186, 0.113245, 0.116965, 0.128672, 0.105209, 0.120774, 0.125469, 0.045434, 0.083773, 0.093028, 0.04744, 0.103885, 0.102695, 0.103118, 0.077019, 0.078118, 0.104406, 0.105338, 0.106064, 0.101132, 0.108299, 0.108661, 0.083253, 0.0949, 0.300035, 0.305056]"
S(=O)(=O)(OCC(c1ccccc1)c1ccccc1)N,"[1.381503, -0.567574, -0.576347, -0.385717, 0.059737, -0.088478, 0.079635, -0.152433, -0.089542, -0.108884, -0.089308, -0.150012, 0.076141, -0.155417, -0.089339, -0.106636, -0.083436, -0.144841, -0.811529, 0.083764, 0.072082, 0.083911, 0.107378, 0.103989, 0.103977, 0.104175, 0.103826, 0.11033, 0.103818, 0.105707, 0.10658, 0.104259, 0.336591, 0.372088]"
NC(=O)c1c(F)cccc1Oc1cc(F)ccc1N,"[-0.707265, 0.644855, -0.562214, -0.290632, 0.30482, -0.145771, -0.267076, -0.021753, -0.245145, 0.268204, -0.227163, 0.15588, -0.315739, 0.28124, -0.168621, -0.229142, -0.177322, 0.18631, -0.654117, 0.350022, 0.351864, 0.145363, 0.114286, 0.126733, 0.171278, 0.141992, 0.124768, 0.317718, 0.326628]"
Cn1nc(C(F)(F)F)cc1COc1ccncn1,"[-0.248637, 0.200943, -0.301697, -0.053724, 0.769478, -0.253373, -0.253682, -0.245779, -0.271429, 0.08312, 0.018046, -0.248243, 0.451628, -0.299155, 0.161199, -0.41072, 0.279833, -0.465048, 0.141105, 0.125825, 0.125161, 0.165908, 0.088159, 0.104603, 0.155156, 0.095343, 0.085983]"
COc1ccc(N(C)c2cncc(C(=O)O)c2)cc1,"[-0.130018, -0.222159, 0.243156, -0.221037, -0.155849, 0.141896, -0.158703, -0.217947, 0.14419, 0.023448, -0.308944, 0.074257, -0.112637, 0.645361, -0.524599, -0.535674, -0.154619, -0.171781, -0.20106, 0.108187, 0.094339, 0.094733, 0.121182, 0.115189, 0.096403, 0.111805, 0.114374, 0.099557, 0.098077, 0.415552, 0.128837, 0.115225, 0.129259]"
Fc1c(=O)n(C(=O)OC)c(=O)n(C(=O)NCCCCCCCC)c1,"[-0.110043, 0.071872, 0.467799, -0.462978, -0.359047, 0.721009, -0.492218, -0.246777, -0.121417, 0.623637, -0.534186, -0.212308, 0.640364, -0.561426, -0.434859, 0.035776, -0.158177, -0.120467, -0.125555, -0.126636, -0.126439, -0.067535, -0.329934, -0.032452, 0.112041, 0.121479, 0.114594, 0.316919, 0.074378, 0.08275, 0.076311, 0.080413, 0.067485, 0.067268, 0.067347, 0.067698, 0.063726, 0.061165, 0.057275, 0.067364, 0.05613, 0.060146, 0.096877, 0.093582, 0.094217, 0.162832]"
S(Sc1[n+]([O-])cccc1)c1[n+]([O-])cccc1,"[-0.039127, -0.03822, 0.046916, 0.347931, -0.50043, -0.06563, -0.09451, -0.096595, -0.12615, 0.046256, 0.347308, -0.498487, -0.066955, -0.097423, -0.096295, -0.129796, 0.139601, 0.130003, 0.123371, 0.133963, 0.139704, 0.1335, 0.122416, 0.138651]"
OC1(c2cccs2)CN(c2ccccc2)C2=[N+]1CCCC2,"[-0.540892, 0.410289, -0.146807, -0.135202, -0.099781, -0.168769, 0.105138, -0.123436, -0.105256, 0.150613, -0.162968, -0.071652, -0.080288, -0.069788, -0.170857, 0.376555, -0.213019, -0.007555, -0.154721, -0.112903, -0.226371, 0.399889, 0.137498, 0.133769, 0.161519, 0.123223, 0.138696, 0.128662, 0.119582, 0.114273, 0.118803, 0.13405, 0.086518, 0.086828, 0.108108, 0.091576, 0.091152, 0.102455, 0.142512, 0.128557]"
O=c1c(-c2cc(O)on2)c(O)n(-c2ccccc2)c2ccccc12,"[-0.508208, 0.397263, -0.302901, 0.250823, -0.446375, 0.468977, -0.483421, -0.159837, -0.289602, 0.433638, -0.452846, -0.198065, 0.145617, -0.155188, -0.073677, -0.085158, -0.076816, -0.161139, 0.183928, -0.192659, -0.060773, -0.12197, -0.073006, -0.116763, 0.188524, 0.428801, 0.396244, 0.13445, 0.115077, 0.113445, 0.116738, 0.138425, 0.113991, 0.11022, 0.110778, 0.111465]"
O=C1N2C(=N/C1=C\c1occc1)N(Cc1ccccc1)C=C2N,"[-0.499018, 0.475189, -0.268155, 0.398415, -0.536294, 0.088471, -0.217658, 0.225399, -0.128609, 0.041088, -0.205521, -0.231496, -0.070184, -0.049615, 0.078157, -0.152241, -0.091002, -0.107813, -0.091416, -0.142734, -0.312454, 0.355156, -0.669729, 0.138337, 0.115641, 0.142789, 0.154431, 0.107201, 0.08511, 0.106918, 0.10244, 0.106326, 0.1064, 0.113622, 0.14966, 0.34198, 0.341209]"
CNc1cc(I)c(OC2CC2)cn1,"[-0.1665, -0.363574, 0.379817, -0.277809, 0.015438, -0.05326, 0.130246, -0.277405, 0.16109, -0.25789, -0.279195, 0.032386, -0.424297, 0.08741, 0.113048, 0.096607, 0.294317, 0.12948, 0.060732, 0.129707, 0.116245, 0.126444, 0.120476, 0.106486]"
Fc1c(Nn2c3c(cc(OC(=O)NC)cc3)c(C)c2)ccnc1,"[-0.126706, 0.155813, 0.130944, -0.28278, 0.026242, 0.08, -0.013908, -0.238094, 0.247965, -0.307434, 0.7127, -0.611857, -0.430224, -0.154351, -0.1979, -0.151536, 0.058949, -0.346397, -0.170785, -0.235942, 0.084515, -0.34194, -0.023598, 0.285291, 0.135952, 0.323316, 0.089413, 0.100357, 0.109276, 0.137035, 0.12074, 0.116548, 0.119469, 0.116189, 0.133942, 0.138615, 0.092315, 0.117865]"
O=c1n(CC(=O)C)c(=O)c2nc[nH]c2n1CCC,"[-0.559771, 0.581561, -0.249692, -0.161576, 0.556869, -0.475468, -0.478216, 0.488584, -0.510043, -0.101641, -0.368224, 0.155689, -0.3239, 0.256053, -0.188082, -0.018726, -0.103912, -0.324037, 0.1296, 0.128508, 0.149316, 0.159646, 0.144885, 0.122787, 0.334669, 0.105142, 0.080317, 0.085308, 0.070197, 0.107056, 0.099893, 0.107208]"
CSc1nsc(NC(=O)c2cc(=O)c3c(C)cc(C)cc3o2)n1,"[-0.343867, -0.022352, 0.330975, -0.436643, 0.147459, 0.341111, -0.380681, 0.499614, -0.463578, 0.155139, -0.29135, 0.447275, -0.475475, -0.208083, 0.19863, -0.379417, -0.247587, 0.214492, -0.379503, -0.295103, 0.2661, -0.176193, -0.471781, 0.140558, 0.143923, 0.155704, 0.335111, 0.170649, 0.130701, 0.115877, 0.130447, 0.122684, 0.127858, 0.128109, 0.123573, 0.145625]"
CCN(C(=O)c1n[nH]c2ccnn2c1=O)c1cccc(C)c1,"[-0.35744, 0.021353, -0.186586, 0.476445, -0.514882, -0.08344, -0.132368, -0.147094, 0.246625, -0.335577, 0.054476, -0.286585, 0.003492, 0.445695, -0.45373, 0.188791, -0.197068, -0.078221, -0.179355, 0.173629, -0.372773, -0.22236, 0.111072, 0.116149, 0.117092, 0.070321, 0.07979, 0.324171, 0.168777, 0.13176, 0.120255, 0.102135, 0.108033, 0.115638, 0.120903, 0.120182, 0.130698]"
NC1=Nc2nc3cc4c(cc3n2C(c2ccco2)N1)OCCCO4,"[-0.682614, 0.619459, -0.623627, 0.476498, -0.530317, 0.160516, -0.268294, 0.127389, 0.133559, -0.289011, 0.097658, -0.222782, 0.237339, 0.099059, -0.224205, -0.202154, 0.033961, -0.132063, -0.487488, -0.260842, 0.073911, -0.208463, 0.071714, -0.255927, 0.357202, 0.353075, 0.146297, 0.135214, 0.079679, 0.154211, 0.144607, 0.120472, 0.324998, 0.060195, 0.069448, 0.088401, 0.089627, 0.06249, 0.070806]"
Cc1cc(I)nc(CCN)c1,"[-0.386904, 0.238589, -0.247857, 0.225026, -0.137554, -0.416388, 0.289177, -0.228861, 0.089204, -0.71452, -0.261686, 0.135936, 0.129483, 0.132786, 0.142511, 0.104222, 0.094853, 0.036543, 0.059583, 0.286637, 0.293327, 0.135893]"
CC(C)c1ccc(N2CC(CO)CC(CN3CCOCC3)C2)nn1,"[-0.355647, 0.070724, -0.357781, 0.151934, -0.133105, -0.186797, 0.277832, -0.171166, -0.047898, -0.010989, 0.09386, -0.558682, -0.178132, -0.002936, -0.063542, -0.203164, -0.070593, 0.052657, -0.31722, 0.044262, -0.078025, -0.060858, -0.239753, -0.205707, 0.108526, 0.100662, 0.106084, 0.053976, 0.103492, 0.104515, 0.101034, 0.122905, 0.123399, 0.066039, 0.060361, 0.069888, 0.042852, 0.039428, 0.379269, 0.07287, 0.078483, 0.056988, 0.069771, 0.044227, 0.0648, 0.057248, 0.05041, 0.071638, 0.043752, 0.064771, 0.063747, 0.08535, 0.070859, 0.073383]"
O=C1N2C=Cc3c4c([nH]c3[C@@]2(OC)CC1)cccc4,"[-0.535426, 0.551201, -0.211192, -0.001621, -0.207889, -0.04465, -0.03407, 0.17061, -0.308754, 0.037533, 0.321893, -0.305674, -0.11995, -0.213282, -0.257957, -0.202533, -0.102086, -0.135304, -0.126349, 0.103206, 0.127599, 0.317596, 0.083803, 0.103509, 0.080414, 0.101992, 0.11057, 0.127887, 0.129225, 0.123673, 0.101807, 0.10281, 0.111409]"
OC1(CN2CCC3(C=Cc4ccccc43)CC2)CNCCOC1,"[-0.575115, 0.285969, -0.121484, -0.185054, -0.029345, -0.190276, 0.122781, -0.15718, -0.16873, 0.06293, -0.152464, -0.111425, -0.114759, -0.141796, 0.011264, -0.187745, -0.01841, -0.085764, -0.428497, -0.041342, 0.032518, -0.286723, -0.020375, 0.36712, 0.062854, 0.078156, 0.084284, 0.05029, 0.078994, 0.087841, 0.116387, 0.120659, 0.106762, 0.101019, 0.101557, 0.100009, 0.084144, 0.091321, 0.045215, 0.055931, 0.066131, 0.070634, 0.253772, 0.082509, 0.0555, 0.062393, 0.045276, 0.06473, 0.067536]"
COc1cc(I)cc2nccn12,"[-0.123656, -0.195757, 0.352325, -0.356015, 0.115129, -0.081116, -0.263233, 0.317492, -0.467143, 0.006098, -0.140836, -0.054409, 0.10716, 0.10596, 0.120097, 0.144938, 0.156508, 0.121933, 0.134526]"
CCc1n[nH]c(S(=O)(=O)CCC(C)(C)C#N)n1,"[-0.314537, -0.151229, 0.347574, -0.314447, -0.110329, 0.128114, 1.074751, -0.573596, -0.569098, -0.289865, -0.158004, 0.205849, -0.38976, -0.391077, 0.276008, -0.456437, -0.460033, 0.107304, 0.107567, 0.107718, 0.103932, 0.101874, 0.331947, 0.142666, 0.14344, 0.104368, 0.104706, 0.131086, 0.134214, 0.12948, 0.131693, 0.133317, 0.130805]"
COc1cccc(C2CCN2S(=O)(=O)NCc2ccccc2)c1,"[-0.13021, -0.218645, 0.27587, -0.24576, -0.050303, -0.17959, 0.079668, 0.126438, -0.203836, 0.008409, -0.366144, 1.227709, -0.562969, -0.586667, -0.534762, 0.003795, 0.063685, -0.131159, -0.085051, -0.095595, -0.089527, -0.147294, -0.275037, 0.091694, 0.107939, 0.095225, 0.117089, 0.10053, 0.096575, 0.064088, 0.105724, 0.099445, 0.080004, 0.069219, 0.298459, 0.093412, 0.079687, 0.098136, 0.099282, 0.096992, 0.094339, 0.104693, 0.124443]"
Cc1nnc(N2CCCC3(CN(c4ccccn4)CCO3)C2)o1,"[-0.434208, 0.410947, -0.328757, -0.396823, 0.440216, -0.170598, -0.013572, -0.129264, -0.213766, 0.26493, -0.121858, -0.160593, 0.332228, -0.25939, -0.022155, -0.208935, 0.104024, -0.41344, -0.065177, 0.044508, -0.311693, -0.106, -0.268526, 0.157148, 0.150564, 0.148833, 0.086161, 0.06719, 0.080614, 0.079721, 0.093409, 0.090004, 0.076904, 0.095122, 0.118878, 0.109989, 0.114375, 0.084021, 0.070916, 0.087885, 0.057414, 0.085092, 0.087082, 0.086582]"
Nc1nc2c(ncn2/C=C2\CC2(CO)CCP(=O)(O)O)c(=O)[nH]1,"[-0.676637, 0.624927, -0.586619, 0.275412, -0.118632, -0.408395, 0.116882, -0.011742, -0.064972, -0.037596, -0.28995, 0.078505, 0.077781, -0.561898, -0.116847, -0.42871, 1.401762, -0.83932, -0.717734, -0.703872, 0.533377, -0.597441, -0.471199, 0.367999, 0.366135, 0.125975, 0.124144, 0.140389, 0.142073, 0.071428, 0.051107, 0.365463, 0.093238, 0.092827, 0.144366, 0.160382, 0.45845, 0.457632, 0.361313]"
Cc1ccc(S(=O)(=O)c2cn(C)c(=O)n2C)cc1,"[-0.382665, 0.186084, -0.152356, -0.08089, -0.123693, 1.036444, -0.579945, -0.565402, -0.140066, -0.066629, -0.062336, -0.199474, 0.529539, -0.598156, -0.081217, -0.202391, -0.073396, -0.15258, 0.121655, 0.12367, 0.127447, 0.119167, 0.122073, 0.151103, 0.114379, 0.114697, 0.129392, 0.124616, 0.110629, 0.118458, 0.114128, 0.117715]"
c1ccc2c(c1)nc1n2CN(CC2CCCO2)CN1n1cnnc1,"[-0.122344, -0.114082, -0.184891, 0.090151, 0.154562, -0.168755, -0.539683, 0.350272, -0.128242, 0.078853, -0.209628, -0.104429, 0.192883, -0.188432, -0.151899, 0.074376, -0.352016, 0.037806, -0.136794, 0.069183, 0.077837, -0.300476, -0.281557, 0.061379, 0.107881, 0.111755, 0.129633, 0.126045, 0.073713, 0.094157, 0.08994, 0.092011, 0.041252, 0.085089, 0.086519, 0.081729, 0.083652, 0.041878, 0.055919, 0.073097, 0.108354, 0.158138, 0.155163]"
CCCc1nc(C(=O)C(C#N)c2ccccn2)nn1-c1ccccc1F,"[-0.325296, -0.060016, -0.221316, 0.315013, -0.469903, 0.183803, 0.413939, -0.387577, -0.178014, 0.315433, -0.439089, 0.240049, -0.178941, -0.028266, -0.150792, 0.099081, -0.353806, -0.294741, 0.077412, 0.022838, -0.122102, -0.10272, -0.051722, -0.213658, 0.234607, -0.133932, 0.104432, 0.104311, 0.10277, 0.05808, 0.076838, 0.108956, 0.123204, 0.156765, 0.130949, 0.11218, 0.121609, 0.088885, 0.134116, 0.118699, 0.117962, 0.149959]"
CCn1c(N)c(C(=O)CN(C)C(C)c2ccccn2)c(=O)[nH]c1=O,"[-0.358641, 0.037371, -0.234726, 0.465821, -0.61129, -0.44177, 0.479844, -0.532977, -0.163464, -0.159357, -0.218468, 0.088574, -0.376727, 0.210648, -0.180443, -0.037031, -0.157241, 0.093248, -0.412309, 0.579637, -0.568055, -0.501732, 0.656794, -0.596997, 0.127013, 0.105883, 0.112754, 0.101553, 0.088936, 0.350988, 0.360473, 0.080378, 0.111331, 0.100238, 0.099423, 0.081575, 0.059673, 0.11592, 0.121539, 0.119342, 0.119022, 0.115275, 0.118354, 0.086001, 0.363618]"
N#Cc1c(N)c(C#N)c(-c2ccco2)c2c1CCCC2,"[-0.45681, 0.294086, -0.149979, 0.285802, -0.620451, -0.12652, 0.291114, -0.454394, 0.001533, 0.167733, -0.209802, -0.202332, 0.040012, -0.145458, -0.006964, 0.093252, -0.171153, -0.117801, -0.124327, -0.154593, 0.342841, 0.339901, 0.148519, 0.146415, 0.12567, 0.097082, 0.098559, 0.076408, 0.075404, 0.075754, 0.076641, 0.082242, 0.081616]"
Cc1nn(C)c(Cl)c1-c1nnc2cccc(C)n12,"[-0.376482, 0.236748, -0.380172, 0.167969, -0.247688, 0.104105, -0.04719, -0.229622, 0.235345, -0.268602, -0.331059, 0.270175, -0.187802, -0.054733, -0.225722, 0.264688, -0.406074, -0.103176, 0.133675, 0.135784, 0.126134, 0.122813, 0.143943, 0.119309, 0.143241, 0.118937, 0.132836, 0.12623, 0.141703, 0.134688]"
C[C@@H]1CC(=O)[C@@H]2[C@@H](C(=O)O)CCC[C@H]2[C@@]12C[C@@H](c1ccoc1)OC2=O,"[-0.366757, 0.064827, -0.302226, 0.487017, -0.463201, -0.143107, -0.127429, 0.669861, -0.578205, -0.561481, -0.139385, -0.119328, -0.156724, -0.02659, -0.043058, -0.248186, 0.20863, -0.052474, -0.251445, 0.028022, -0.126978, -0.027847, -0.304727, 0.569244, -0.518886, 0.116954, 0.098099, 0.119579, 0.065836, 0.124518, 0.13179, 0.107246, 0.101249, 0.427882, 0.085797, 0.08686, 0.078513, 0.07941, 0.085822, 0.079957, 0.068609, 0.10413, 0.106425, 0.062375, 0.150348, 0.118983, 0.130053]"
NS(=O)(=O)C(Cc1cccs1)c1cccs1,"[-0.786618, 1.217447, -0.597747, -0.5936, -0.15632, -0.173954, 0.042898, -0.17561, -0.113724, -0.197539, 0.039247, -0.003209, -0.149784, -0.113805, -0.184013, 0.078265, 0.353921, 0.354501, 0.128476, 0.100996, 0.114164, 0.125208, 0.126035, 0.151903, 0.131852, 0.127531, 0.15348]"
O=C1OCC2=C1CC[C@]1(C)[C@]34O[C@H]3C(=O)C(C(C)C)=C[C@@]43O[C@H]3C[C@@H]21,"[-0.523934, 0.557298, -0.303552, -0.003261, 0.045676, -0.114238, -0.117922, -0.184278, 0.102396, -0.383499, 0.12112, -0.265282, -0.036588, 0.407166, -0.453711, -0.039381, 0.10411, -0.359952, -0.361264, -0.157197, 0.147275, -0.285604, 0.104245, -0.197003, -0.046383, 0.103928, 0.106186, 0.09401, 0.100218, 0.095321, 0.080239, 0.125501, 0.115996, 0.111014, 0.107552, 0.058292, 0.109124, 0.107247, 0.10654, 0.105358, 0.102912, 0.108245, 0.12626, 0.084205, 0.102112, 0.107037, 0.086468]"
CC(CC#N)Sc1ccccc1NCc1nnsc1Cl,"[-0.370126, 0.099621, -0.209927, 0.339252, -0.483655, -0.156014, -0.057912, -0.099907, -0.143519, -0.056994, -0.211117, 0.197656, -0.379387, -0.016083, 0.078411, -0.128351, -0.164904, 0.157213, -0.021598, 0.014713, 0.121974, 0.121404, 0.123144, 0.083175, 0.135519, 0.124803, 0.108506, 0.108787, 0.109346, 0.112357, 0.252436, 0.099222, 0.111954]"
CCC1CCc2nc(NC(=O)C3(N)CCCC3)sc2C1,"[-0.331113, -0.110803, 0.039069, -0.15409, -0.172904, 0.158873, -0.457693, 0.339256, -0.415198, 0.520028, -0.51399, 0.202718, -0.744346, -0.204848, -0.114202, -0.12481, -0.203013, -0.060297, -0.052268, -0.176483, 0.099453, 0.099538, 0.10292, 0.066854, 0.066426, 0.051247, 0.080496, 0.078239, 0.095053, 0.089264, 0.309502, 0.301439, 0.286195, 0.097317, 0.081805, 0.073263, 0.072913, 0.066671, 0.082622, 0.101347, 0.087408, 0.095831, 0.09031]"
[O-][N+](=O)C1(CO)COC2(OC1)c1c(cccc1)N(C)C2=O,"[-0.378604, 0.56304, -0.345274, 0.015731, 0.050431, -0.532379, 0.006056, -0.301472, 0.306639, -0.278264, -0.003281, -0.12115, 0.147022, -0.195775, -0.071303, -0.129985, -0.082509, -0.097345, -0.206976, 0.40085, -0.475259, 0.071141, 0.105213, 0.367279, 0.078326, 0.110377, 0.084249, 0.109618, 0.121676, 0.108978, 0.10795, 0.113017, 0.112009, 0.126606, 0.113367]"
S1c2c(cc([N+]([O-])=O)cc2)C(O)n2ncnc21,"[0.02371, 0.0469, -0.013778, -0.112781, 0.0497, 0.585762, -0.395889, -0.390588, -0.088779, -0.110449, 0.308653, -0.532834, 0.013816, -0.321764, 0.168071, -0.442213, 0.217083, 0.143243, 0.136342, 0.134666, 0.056253, 0.396519, 0.128357]"
[O-][n+]1onc(-c2ccccc2)c1CN1CCSCC1,"[-0.396472, 0.391465, -0.039786, -0.231316, 0.103324, 0.046675, -0.128423, -0.085942, -0.086903, -0.085244, -0.117681, -0.018953, -0.061403, -0.18819, -0.023332, -0.159122, -0.164145, -0.156017, -0.028325, 0.116664, 0.111678, 0.109423, 0.11072, 0.118875, 0.079188, 0.101523, 0.051309, 0.078884, 0.118699, 0.099952, 0.099075, 0.118888, 0.05385, 0.06106]"
Cl[C@@H]1[C@](P2(=O)OCC(C)(C)CO2)(O)CCC1,"[-0.201153, 0.066655, 0.078162, 1.129086, -0.730826, -0.408732, 0.037346, 0.156409, -0.390658, -0.393049, 0.058504, -0.424333, -0.53669, -0.176927, -0.117395, -0.168087, 0.092682, 0.061729, 0.089526, 0.109301, 0.12237, 0.118724, 0.11644, 0.115565, 0.119298, 0.076312, 0.077818, 0.377427, 0.08985, 0.115824, 0.086937, 0.06664, 0.093684, 0.091562]"
CSc1nsnc1OC1CN2CCC1CC2,"[-0.348426, 0.00677, 0.087041, -0.3829, 0.280773, -0.466329, 0.362043, -0.247699, 0.161205, -0.10102, -0.239678, -0.026379, -0.177716, -0.031413, -0.176883, -0.028709, 0.157968, 0.143453, 0.144682, 0.057445, 0.080386, 0.096568, 0.067796, 0.065873, 0.07396, 0.079341, 0.070593, 0.077662, 0.081251, 0.067824, 0.064518]"
Cc1ccc(S(=O)(=O)N(OCc2ccccc2)C(C)C(=O)O)cc1,"[-0.390756, 0.197573, -0.155564, -0.072286, -0.131233, 1.063681, -0.549384, -0.571567, -0.185142, -0.173911, -0.00189, 0.067778, -0.135656, -0.092717, -0.105251, -0.095361, -0.15052, 0.016856, -0.359116, 0.657515, -0.566871, -0.551698, -0.060447, -0.156467, 0.128543, 0.128398, 0.133222, 0.128904, 0.124547, 0.08548, 0.075405, 0.110708, 0.110529, 0.107355, 0.107724, 0.114678, 0.079484, 0.134628, 0.141219, 0.128577, 0.437342, 0.098459, 0.127238]"
Cn1nc2ccc(Br)cc2c1C(=N)N,"[-0.258402, 0.233537, -0.374862, 0.144167, -0.128921, -0.139023, 0.107588, -0.141803, -0.165389, -0.034351, -0.070816, 0.49587, -0.769651, -0.659158, 0.128822, 0.134142, 0.139636, 0.129952, 0.123403, 0.123541, 0.315538, 0.338069, 0.328113]"
COC(=O)c1ccoc1CSc1ccccc1S(C)(=O)=O,"[-0.125562, -0.254538, 0.595312, -0.530048, -0.208716, -0.203835, 0.027031, -0.141741, 0.248279, -0.233749, -0.096733, 0.059984, -0.111872, -0.0598, -0.078822, -0.081513, -0.136309, 1.149525, -0.530801, -0.588386, -0.598207, 0.101615, 0.109718, 0.101696, 0.153438, 0.123025, 0.14603, 0.146409, 0.11491, 0.1157, 0.117222, 0.127506, 0.173082, 0.188736, 0.181418]"
O=S(=O)(CC1CCNCC1)c1cccc(Br)n1,"[-0.5964, 1.074137, -0.584253, -0.339046, 0.060165, -0.193553, 0.021076, -0.441392, 0.020934, -0.180865, 0.086556, -0.127226, 0.004556, -0.166758, 0.269095, -0.116047, -0.327502, 0.141992, 0.162879, 0.051487, 0.081211, 0.089242, 0.063397, 0.034769, 0.241101, 0.063565, 0.033739, 0.079655, 0.08444, 0.138635, 0.125273, 0.145136]"
FC(F)(F)c1ncc(Br)cc1OC1CC1,"[-0.253402, 0.760329, -0.23887, -0.253697, -0.07702, -0.256578, 0.014472, 0.102601, -0.092136, -0.223544, 0.246518, -0.217425, 0.15589, -0.268734, -0.253042, 0.108112, 0.146636, 0.082382, 0.133873, 0.127273, 0.134169, 0.122191]"
Cc1nc(C(c2ccccc2)C(C)C)sc1C(=O)O,"[-0.400254, 0.314203, -0.386953, 0.198172, -0.102121, 0.077278, -0.142611, -0.095905, -0.105465, -0.091092, -0.139469, 0.116126, -0.365778, -0.367194, 0.044017, -0.259649, 0.669228, -0.555253, -0.547994, 0.136465, 0.136361, 0.139965, 0.093867, 0.106138, 0.10404, 0.103797, 0.105025, 0.104923, 0.050754, 0.103533, 0.102202, 0.110639, 0.103376, 0.103901, 0.109742, 0.425986]"
CNC1=Nc2ccc(C(C)(C)C)cc2S(=O)(=O)N1,"[-0.161091, -0.389578, 0.555279, -0.563672, 0.265718, -0.162889, -0.098449, 0.041739, 0.235528, -0.386342, -0.388004, -0.384835, -0.123183, -0.223179, 1.236165, -0.579865, -0.582574, -0.589577, 0.104512, 0.105404, 0.089686, 0.298925, 0.123508, 0.106596, 0.106071, 0.110824, 0.11246, 0.114081, 0.111477, 0.111828, 0.110234, 0.105678, 0.112099, 0.111871, 0.363556]"
Cc1ccc(S(=O)(=O)CC(C)NC(=O)C2(C)CCC2)cc1,"[-0.383752, 0.18498, -0.157997, -0.075794, -0.125759, 1.089089, -0.586353, -0.577109, -0.373362, 0.250084, -0.404903, -0.453578, 0.522274, -0.557368, 0.077032, -0.372341, -0.185567, -0.127052, -0.179081, -0.076699, -0.151429, 0.126391, 0.12176, 0.125686, 0.117183, 0.120451, 0.139486, 0.145558, 0.069892, 0.131377, 0.116863, 0.115157, 0.291392, 0.117193, 0.116337, 0.10427, 0.083214, 0.076804, 0.076407, 0.072329, 0.084533, 0.082976, 0.113799, 0.115626]"
Brc1cccc2oc3c(c12)CNCC3,"[-0.116196, 0.084575, -0.172968, -0.079401, -0.200411, 0.216307, -0.207473, 0.204405, -0.10055, -0.085549, 0.008256, -0.434517, 0.024976, -0.217653, 0.122594, 0.113668, 0.137101, 0.050399, 0.070495, 0.253587, 0.039495, 0.072713, 0.111614, 0.104535]"
O=c1cc(N2CCc3ccccc3C2)cnn1C1C=CCCC1,"[-0.5974, 0.470176, -0.40714, 0.199086, -0.082704, -0.028326, -0.191169, 0.061967, -0.152106, -0.1035, -0.106736, -0.145577, 0.031365, -0.052157, -0.08975, -0.187015, 0.014034, 0.101766, -0.184218, -0.097275, -0.11887, -0.107126, -0.174012, 0.141004, 0.089817, 0.069949, 0.100215, 0.103733, 0.108325, 0.10557, 0.106916, 0.110641, 0.085826, 0.084578, 0.101972, 0.080679, 0.105025, 0.09238, 0.076416, 0.078111, 0.071841, 0.069683, 0.083195, 0.08081]"
CC(C(=O)O)N(c1ccccc1Cl)S(C)(=O)=O,"[-0.369208, 0.062932, 0.647583, -0.523903, -0.563334, -0.367157, 0.127066, -0.156424, -0.091886, -0.071715, -0.146979, 0.098975, -0.100106, 1.201948, -0.529273, -0.56699, -0.567652, 0.126537, 0.122225, 0.13493, 0.065755, 0.434385, 0.121495, 0.109505, 0.114727, 0.128062, 0.192128, 0.183417, 0.182958]"
O=C(c1ccccc1)C1=CC=C(O)C2(O)C1=NC1(CO2)CCCC1,"[-0.47607, 0.425884, -0.019323, -0.104819, -0.093084, -0.087495, -0.09913, -0.102947, -0.138594, -0.0234, -0.29637, 0.241318, -0.455084, 0.361504, -0.550956, 0.156374, -0.336009, 0.227174, 0.006574, -0.332029, -0.195796, -0.117489, -0.114451, -0.191336, 0.100431, 0.102679, 0.100829, 0.104406, 0.109063, 0.122169, 0.137702, 0.412014, 0.394669, 0.068265, 0.075842, 0.087455, 0.082052, 0.069104, 0.060918, 0.067103, 0.06014, 0.085526, 0.075183]"
O=C(Nc1cccc(Cl)c1F)c1c(O)[nH]c2ccsc2c1=O,"[-0.510918, 0.595029, -0.403641, 0.152555, -0.192812, -0.082599, -0.164374, 0.044744, -0.102726, 0.148581, -0.110061, -0.402109, 0.477153, -0.486378, -0.380781, 0.218892, -0.215943, -0.155611, 0.130857, -0.213153, 0.430821, -0.533098, 0.30206, 0.127354, 0.116003, 0.134416, 0.422032, 0.346191, 0.14657, 0.160944]"
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)CC(N)=O)S[C@H]12,"[-0.415643, 0.297812, -0.577094, -0.235627, 0.525939, -0.438304, -0.236099, -0.045622, 0.645221, -0.526731, -0.536922, 0.01594, -0.064118, -0.127029, -0.232806, -0.178558, 0.63203, -0.711613, -0.587462, -0.080018, 0.083658, 0.126743, 0.119346, 0.120738, 0.05429, 0.385229, 0.126894, 0.424458, 0.084091, 0.101936, 0.102415, 0.096252, 0.080897, 0.105138, 0.072781, 0.338331, 0.356614, 0.096893]"
COC(=O)c1cc(S(=O)(=O)N(C)C(C)(C)C#N)c[nH]1,"[-0.124366, -0.258022, 0.538871, -0.522909, 0.004845, -0.14739, -0.210814, 1.137159, -0.557867, -0.575368, -0.322042, -0.208914, 0.307557, -0.404519, -0.421814, 0.247293, -0.438609, 0.054256, -0.207689, 0.107444, 0.111779, 0.107866, 0.15697, 0.100403, 0.1296, 0.112102, 0.140815, 0.131306, 0.142712, 0.138246, 0.133116, 0.130458, 0.140322, 0.327204]"
COc1cccc(OC)c1-c1cnn(C)c(=O)c1N,"[-0.132337, -0.199214, 0.232599, -0.282112, -0.035572, -0.276856, 0.238898, -0.19276, -0.131358, -0.154956, -0.049617, 0.001579, -0.300686, 0.108281, -0.239341, 0.363335, -0.574282, 0.137873, -0.596912, 0.101153, 0.112503, 0.098115, 0.120847, 0.109902, 0.117539, 0.111934, 0.097566, 0.099146, 0.108735, 0.127757, 0.119597, 0.115892, 0.321324, 0.321426]"
O=c1[nH]nc(N2CCCCC2C2CCCN2)c(=O)[nH]1,"[-0.61545, 0.658542, -0.271935, -0.247498, 0.129694, -0.171276, -0.015341, -0.142018, -0.116021, -0.166213, 0.070716, 0.114387, -0.171386, -0.141961, 0.024168, -0.470075, 0.498319, -0.486039, -0.464894, 0.327591, 0.05817, 0.07149, 0.083146, 0.074762, 0.068406, 0.062462, 0.088058, 0.077599, 0.049943, 0.025924, 0.07937, 0.077016, 0.07114, 0.069477, 0.034735, 0.053821, 0.248493, 0.362679]"
CCCSc1cc(=O)n(-c2ccccc2)nc1C(=O)O,"[-0.330147, -0.062365, -0.144055, -0.098296, 0.069035, -0.227102, 0.470318, -0.527224, 0.041459, 0.14003, -0.149796, -0.088113, -0.092961, -0.078457, -0.163745, -0.185441, 0.008007, 0.632013, -0.517762, -0.532932, 0.104751, 0.104136, 0.099794, 0.080436, 0.073513, 0.099131, 0.096212, 0.158634, 0.132621, 0.112173, 0.105295, 0.108501, 0.126, 0.436337]"
o1c([C@H]2O[C@]3(C)OC(=N)[C@@]2(C#N)C(C#N)(C#N)[C@@H]3C)ccc1,"[-0.147251, 0.122487, 0.124776, -0.315057, 0.466513, -0.448284, -0.327729, 0.466049, -0.661921, -0.078334, 0.274651, -0.367382, 0.060654, 0.259225, -0.360133, 0.25644, -0.355791, -0.096048, -0.348811, -0.207072, -0.195867, 0.047514, 0.098192, 0.150377, 0.153822, 0.15103, 0.35052, 0.117245, 0.108641, 0.13301, 0.133053, 0.15712, 0.148402, 0.129962]"
Cc1nc(C(F)(F)F)c(CC(N)C(=O)O)s1,"[-0.396296, 0.268539, -0.370115, -0.076231, 0.754597, -0.253646, -0.232569, -0.248703, 0.026025, -0.204125, 0.079946, -0.699852, 0.646638, -0.534986, -0.543492, 0.029698, 0.142629, 0.142964, 0.150203, 0.117127, 0.116543, 0.05835, 0.306126, 0.295716, 0.424915]"
N#CC1=C(N)N=C2Nc3ccccc3N2C1c1ccc(F)cc1,"[-0.529083, 0.292052, -0.317512, 0.456524, -0.644768, -0.611888, 0.488324, -0.363391, 0.149435, -0.183885, -0.106361, -0.107917, -0.167276, 0.102018, -0.180473, 0.131566, 0.004834, -0.090141, -0.22116, 0.302469, -0.170068, -0.224848, -0.102094, 0.349585, 0.346457, 0.349559, 0.128788, 0.10932, 0.111546, 0.122442, 0.069392, 0.111264, 0.140249, 0.142015, 0.113028]"
O=C(O[C@@H]1c2c(ccc(C(=O)C)c2)O[C@@H]1C(=C)CO)C,"[-0.53898, 0.690589, -0.312833, 0.12889, -0.090953, 0.250587, -0.217202, -0.072606, -0.088229, 0.511602, -0.497747, -0.469672, -0.096473, -0.257935, 0.104416, 0.060458, -0.377271, 0.080811, -0.53616, -0.499234, 0.080296, 0.140919, 0.107728, 0.148799, 0.142033, 0.140172, 0.121845, 0.078806, 0.143708, 0.137368, 0.055513, 0.078532, 0.367508, 0.160604, 0.156594, 0.167516]"
CC(C)(C)OC(=O)NC1(C(=O)O)CN(C(=O)OC(C)(C)C)C1,"[-0.421235, 0.453252, -0.439654, -0.438808, -0.376522, 0.736504, -0.564954, -0.509255, 0.133932, 0.62315, -0.520417, -0.525247, -0.092996, -0.248976, 0.677484, -0.587182, -0.350126, 0.45277, -0.440187, -0.437062, -0.421839, -0.087829, 0.121557, 0.121413, 0.120093, 0.123395, 0.128235, 0.125605, 0.12615, 0.126969, 0.122352, 0.309872, 0.430112, 0.09875, 0.104996, 0.124269, 0.124376, 0.127414, 0.124383, 0.129252, 0.123333, 0.122325, 0.119558, 0.121764, 0.109327, 0.099695]"
Nc1nc(-c2ccc(F)cc2)c(I)c(=O)[nH]1,"[-0.681278, 0.624182, -0.548506, 0.273401, 0.010097, -0.092687, -0.224498, 0.302852, -0.168909, -0.222972, -0.089738, -0.264915, -0.057216, 0.562796, -0.570151, -0.440117, 0.362065, 0.36448, 0.117871, 0.143987, 0.141113, 0.118584, 0.339558]"
COC(=O)CCC1(C(F)(F)F)N=C(C(C)C)C(=O)O1,"[-0.122526, -0.265879, 0.632409, -0.533015, -0.277691, -0.187838, 0.211638, 0.682792, -0.221205, -0.226442, -0.218504, -0.357444, 0.15805, 0.07597, -0.353109, -0.355107, 0.527234, -0.451198, -0.309814, 0.110954, 0.101633, 0.102299, 0.125113, 0.136879, 0.120407, 0.121106, 0.079846, 0.114789, 0.112839, 0.112437, 0.1129, 0.117666, 0.122813]"
CC(Cn1cncn1)NC(=O)Nc1scnc1C(C)(C)C,"[-0.392977, 0.215849, -0.116655, 0.145585, 0.089579, -0.436645, 0.139916, -0.356241, -0.510373, 0.670416, -0.554384, -0.426984, 0.091098, 0.034501, -0.034058, -0.324303, 0.039234, 0.235265, -0.38419, -0.382973, -0.37442, 0.121252, 0.129881, 0.121374, 0.055864, 0.108659, 0.104256, 0.13455, 0.117148, 0.322116, 0.299669, 0.133503, 0.116481, 0.115242, 0.099225, 0.115912, 0.097072, 0.114171, 0.108955, 0.109111, 0.108316]"
CCS(=O)(=O)NC1(c2cccc(Br)c2)CC1,"[-0.307275, -0.260084, 1.217176, -0.56237, -0.609177, -0.596053, 0.252894, 0.039615, -0.144219, -0.06907, -0.151471, 0.12273, -0.142247, -0.176881, -0.266305, -0.27037, 0.122846, 0.116594, 0.109303, 0.144457, 0.13648, 0.313631, 0.111867, 0.10751, 0.122615, 0.129995, 0.124908, 0.130988, 0.124485, 0.127427]"
CCn1nc(-c2ccccc2)c(C#N)c1CCc1ccccc1C(=O)O,"[-0.355802, 0.010787, 0.123019, -0.349203, 0.135002, 0.044645, -0.125338, -0.090452, -0.099515, -0.094539, -0.120802, -0.181622, 0.312101, -0.470744, 0.132529, -0.189936, -0.168158, 0.112723, -0.149729, -0.072166, -0.106761, -0.08808, -0.120381, 0.652161, -0.564566, -0.526228, 0.123157, 0.121545, 0.114102, 0.085641, 0.098679, 0.107639, 0.10853, 0.105731, 0.107226, 0.106931, 0.110539, 0.100091, 0.1055, 0.083097, 0.11336, 0.109398, 0.112761, 0.116205, 0.420924]"
S(=O)(=O)(C(c1ccccc1)C(=O)C(=O)N)Cc1ccccc1,"[1.08985, -0.579373, -0.542695, -0.291936, 0.082515, -0.144903, -0.100278, -0.095203, -0.091964, -0.120003, 0.371537, -0.371438, 0.519256, -0.535466, -0.67407, -0.345087, 0.113558, -0.143975, -0.09519, -0.095199, -0.091383, -0.137876, 0.137253, 0.113926, 0.1068, 0.105578, 0.108585, 0.116405, 0.369604, 0.35837, 0.151367, 0.156431, 0.114493, 0.108308, 0.106498, 0.107794, 0.11791]"
S=C(N)CC1(CC(=S)N)c2nc3c(cc2CC1)cccc3,"[-0.533703, 0.414183, -0.554205, -0.27212, 0.11217, -0.270999, 0.418873, -0.56721, -0.561012, 0.162999, -0.396761, 0.19177, 0.02985, -0.14369, 0.028136, -0.150068, -0.191225, -0.137721, -0.094896, -0.083535, -0.16517, 0.324349, 0.345348, 0.12029, 0.109711, 0.131463, 0.124545, 0.35676, 0.314461, 0.123741, 0.092321, 0.097132, 0.078444, 0.096762, 0.109354, 0.108708, 0.110115, 0.12083]"
CN1CCC(CN)(c2sccc2Br)CC1,"[-0.227419, -0.192449, -0.020791, -0.211967, 0.115812, 0.019673, -0.675692, -0.053658, 0.093487, -0.182768, -0.165187, 0.03557, -0.088776, -0.204109, -0.028239, 0.097861, 0.096242, 0.073148, 0.058587, 0.071816, 0.086407, 0.073109, 0.027325, 0.06905, 0.284165, 0.272725, 0.158005, 0.135282, 0.086517, 0.077774, 0.043191, 0.075307]"
CCC(C)C1NC(=O)N(Cc2ccc(S(N)(=O)=O)cc2)C1=O,"[-0.323896, -0.116604, 0.039574, -0.362043, 0.022154, -0.481676, 0.636438, -0.576133, -0.260808, -0.03681, 0.099814, -0.132063, -0.06779, -0.120478, 1.234133, -0.813767, -0.603405, -0.602109, -0.071705, -0.133157, 0.485453, -0.489291, 0.095976, 0.103955, 0.100563, 0.073529, 0.071438, 0.06051, 0.110214, 0.116931, 0.105025, 0.093914, 0.325019, 0.10291, 0.102703, 0.122599, 0.120394, 0.360218, 0.360544, 0.123983, 0.123742]"
O=C(OC1=C(/C=C/C)C(=O)c2c(cccc2)C1=O)CC,"[-0.506451, 0.635646, -0.269959, 0.116965, -0.067084, -0.161774, 0.020925, -0.338498, 0.407543, -0.423774, -0.053604, -0.044028, -0.081006, -0.071967, -0.074663, -0.084669, 0.345662, -0.414937, -0.23175, -0.301563, 0.106675, 0.103397, 0.12016, 0.122065, 0.113798, 0.119859, 0.110635, 0.114604, 0.11653, 0.122099, 0.116718, 0.110471, 0.11631, 0.105663]"
COC(=O)C1(C)CCCCN1C(=O)OC(C)(C)C,"[-0.128808, -0.229722, 0.525946, -0.515672, 0.161932, -0.411965, -0.187057, -0.10714, -0.147456, -0.013323, -0.277269, 0.676671, -0.565947, -0.353889, 0.450555, -0.423097, -0.434657, -0.440751, 0.102005, 0.110694, 0.105837, 0.127915, 0.115751, 0.118592, 0.088216, 0.101465, 0.071829, 0.075937, 0.077268, 0.073283, 0.060202, 0.085599, 0.120106, 0.121101, 0.121421, 0.124107, 0.124493, 0.120132, 0.123838, 0.127492, 0.124365]"
CC1CC(C)CN(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)C1,"[-0.361383, 0.062545, -0.199352, 0.063064, -0.360887, -0.042252, -0.305991, 1.168631, -0.575743, -0.573878, -0.303331, -0.002812, -0.242746, 0.169137, -0.566367, 0.707702, -0.237929, -0.239465, -0.241971, -0.093443, -0.049563, 0.104697, 0.105248, 0.108345, 0.054555, 0.078733, 0.080232, 0.054711, 0.103143, 0.105608, 0.108053, 0.083201, 0.067824, 0.069519, 0.102199, 0.121312, 0.113406, 0.404875, 0.097413, 0.10569, 0.090631, 0.066638]"
S=C1NC(C)(C)CC(Nc2ccc(OC)cc2)=C1,"[-0.638145, 0.362435, -0.386164, 0.362056, -0.417207, -0.416056, -0.279693, 0.313839, -0.364036, 0.176257, -0.151128, -0.202212, 0.259478, -0.214964, -0.131274, -0.232402, -0.151979, -0.39858, 0.294528, 0.122757, 0.117362, 0.118739, 0.123869, 0.121109, 0.128274, 0.11691, 0.110917, 0.304645, 0.126219, 0.131374, 0.097132, 0.111161, 0.096598, 0.12347, 0.125491, 0.139222]"
CC(C)N1C(=O)C2(c3ccccc31)C(C(=O)O)CC1CCCN21,"[-0.392718, 0.242513, -0.392979, -0.202208, 0.454046, -0.506119, 0.067209, -0.078356, -0.087797, -0.135431, -0.076064, -0.199366, 0.152519, -0.1481, 0.663903, -0.558915, -0.531353, -0.189788, 0.151957, -0.173358, -0.140947, -0.015821, -0.252695, 0.124039, 0.115795, 0.111517, 0.050892, 0.115998, 0.11688, 0.12278, 0.104038, 0.100277, 0.103842, 0.117316, 0.116421, 0.420799, 0.087342, 0.095862, 0.032313, 0.073022, 0.074699, 0.064968, 0.074403, 0.069827, 0.056836]"
Cc1ccc(C(=O)Nc2cc(CC(C)C(C)(C)C)n[nH]2)c(=O)[nH]1,"[-0.421905, 0.339694, -0.287248, -0.010716, -0.241857, 0.573142, -0.527975, -0.436556, 0.329886, -0.422235, 0.219034, -0.210952, 0.032054, -0.360712, 0.231781, -0.383053, -0.387487, -0.384632, -0.350881, -0.185144, 0.529447, -0.593838, -0.356264, 0.140709, 0.142742, 0.144231, 0.132518, 0.128407, 0.333984, 0.16086, 0.088266, 0.096137, 0.045701, 0.103148, 0.102928, 0.106391, 0.105364, 0.104588, 0.108409, 0.102694, 0.102583, 0.105973, 0.103676, 0.103558, 0.10515, 0.314045, 0.324358]"
CCOC(=O)C(NC)c1cc(C(F)(F)F)nn1C,"[-0.371831, 0.126173, -0.298666, 0.566232, -0.515397, -0.04007, -0.391067, -0.182333, 0.080898, -0.269506, -0.048526, 0.764439, -0.25546, -0.242331, -0.254364, -0.30647, 0.204665, -0.252023, 0.116067, 0.117428, 0.122471, 0.068881, 0.073884, 0.09899, 0.253359, 0.096718, 0.075041, 0.106652, 0.160334, 0.145691, 0.123924, 0.126196]"
CCC1CCCCN1C(=O)C(C)Sc1nnc(-c2ccco2)n1N,"[-0.320354, -0.136122, 0.131529, -0.181008, -0.121566, -0.140718, -0.019093, -0.199709, 0.460844, -0.554396, -0.033791, -0.349102, -0.068892, 0.134314, -0.253462, -0.286009, 0.159699, 0.131495, -0.210815, -0.199768, 0.047537, -0.133916, 0.094921, -0.509382, 0.102403, 0.096616, 0.102455, 0.078232, 0.071746, 0.051775, 0.086105, 0.078141, 0.071022, 0.0678, 0.085633, 0.072215, 0.060034, 0.064683, 0.106974, 0.116179, 0.118027, 0.126542, 0.141274, 0.1474, 0.118595, 0.293399, 0.300513]"
S(=O)(=O)(N1[C@@H]2[C@H]1COCOC2)c1ccc(NC(=O)C)cc1,"[1.148291, -0.579167, -0.580178, -0.410823, 0.030835, 0.03562, 0.038586, -0.310861, 0.207633, -0.311148, 0.039781, -0.136555, -0.059119, -0.198466, 0.274345, -0.434445, 0.641577, -0.531408, -0.493689, -0.191252, -0.055484, 0.099758, 0.097865, 0.062633, 0.081171, 0.065842, 0.041082, 0.063176, 0.081777, 0.124764, 0.127899, 0.307596, 0.152449, 0.152527, 0.153378, 0.137322, 0.126689]"
O=C(O[C@H]1[C@H](C)O[C@H](O)[C@@H](O)[C@@H]1O)/C(=C/CC[C@](O)(C=C)C)CO,"[-0.507804, 0.569893, -0.309056, 0.056776, 0.193686, -0.386117, -0.361449, 0.372051, -0.591279, 0.089022, -0.562183, 0.132824, -0.559739, -0.150224, -0.032624, -0.122831, -0.215095, 0.382255, -0.603572, -0.093865, -0.316724, -0.43148, 0.116543, -0.558728, 0.081292, 0.047056, 0.124741, 0.122469, 0.119324, 0.042622, 0.401154, 0.068961, 0.39118, 0.054031, 0.378603, 0.106129, 0.081109, 0.089395, 0.086831, 0.089316, 0.386926, 0.112703, 0.1366, 0.134659, 0.124013, 0.120522, 0.123218, 0.046768, 0.060302, 0.359794]"
CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1O,"[-0.365614, 0.121884, -0.287191, 0.597525, -0.539745, -0.180172, -0.037714, -0.155206, -0.061069, 0.075267, -0.140495, -0.092062, -0.106669, -0.096008, -0.15289, 0.429627, -0.553679, 0.130867, -0.536985, 0.116993, 0.116526, 0.11688, 0.067955, 0.068061, 0.137765, 0.085947, 0.076932, 0.088959, 0.09985, 0.11028, 0.105076, 0.103848, 0.104704, 0.106198, 0.064097, 0.380258]"
CCOC(=O)c1sc(N(C(=O)C2CC2)C(C)C)nc1C,"[-0.364116, 0.116704, -0.277022, 0.594267, -0.555841, -0.294309, 0.066883, 0.2812, -0.212109, 0.518681, -0.486119, -0.140836, -0.199341, -0.205087, 0.230584, -0.395858, -0.396161, -0.453945, 0.322832, -0.39072, 0.115185, 0.113583, 0.114133, 0.0654, 0.064856, 0.103764, 0.120838, 0.12357, 0.122123, 0.12175, 0.064896, 0.123857, 0.123289, 0.111057, 0.127971, 0.114712, 0.123009, 0.130396, 0.125654, 0.130271]"
COC(=O)c1ccsc1N1CCC(NCc2cccc(O)c2)C1=O,"[-0.12709, -0.251698, 0.584566, -0.541153, -0.194592, -0.126099, -0.205991, 0.070798, 0.132003, -0.140295, -0.008754, -0.196628, 0.046643, -0.4315, -0.023421, 0.112259, -0.182518, -0.060782, -0.270139, 0.335552, -0.505289, -0.283141, 0.474281, -0.494964, 0.10275, 0.102776, 0.109858, 0.132056, 0.161531, 0.091541, 0.090109, 0.093152, 0.092654, 0.068546, 0.251415, 0.082995, 0.051684, 0.102538, 0.104362, 0.124291, 0.396503, 0.12919]"
CCOC1CC(N(C)C(=O)c2cc(C)nn2CC)C1(C)C,"[-0.380989, 0.111919, -0.300563, 0.148109, -0.258981, 0.076233, -0.126437, -0.215657, 0.437131, -0.53772, -0.023828, -0.322778, 0.239837, -0.384195, -0.363938, 0.161389, -0.006514, -0.351219, 0.123632, -0.372917, -0.392568, 0.114764, 0.105209, 0.116744, 0.039949, 0.056741, 0.042076, 0.117508, 0.094531, 0.049575, 0.095506, 0.113264, 0.103004, 0.151033, 0.129207, 0.126995, 0.125578, 0.080253, 0.096498, 0.103154, 0.110634, 0.119326, 0.10549, 0.109993, 0.110454, 0.111063, 0.10739, 0.104115]"
[O-][N+](=O)c1c(-n2cncc2)cc2c(c1)NC(=O)C1=NCC(CC)N21,"[-0.383907, 0.584603, -0.405281, -0.022462, 0.159117, -0.033784, 0.134212, -0.401941, -0.038491, -0.12813, -0.259209, 0.144835, 0.154834, -0.202699, -0.370356, 0.496007, -0.513641, 0.203828, -0.378095, -0.040576, 0.107304, -0.140506, -0.319376, -0.118526, 0.119344, 0.121233, 0.134137, 0.137549, 0.153232, 0.349676, 0.098804, 0.100386, 0.066944, 0.090628, 0.080263, 0.11162, 0.104133, 0.10429]"
CN(C(=O)c1ccccc1C(=O)O)C(CO)Cc1ccccc1,"[-0.213613, -0.150244, 0.474485, -0.567319, -0.015978, -0.116537, -0.060965, -0.092807, -0.085503, -0.085086, 0.647528, -0.55569, -0.521249, 0.089474, 0.054848, -0.539116, -0.241432, 0.115042, -0.159705, -0.091518, -0.115348, -0.091402, -0.148346, 0.095388, 0.124348, 0.101886, 0.11315, 0.113088, 0.114153, 0.12167, 0.428928, 0.06153, 0.068141, 0.057249, 0.369477, 0.083377, 0.101317, 0.107536, 0.100256, 0.103652, 0.103282, 0.102052]"
CCOC(=O)C1N=C(C)C(C(=O)OCC(=O)N(C)C)=C1C,"[-0.366917, 0.12419, -0.290764, 0.598294, -0.529071, -0.06469, -0.447257, 0.35626, -0.414878, -0.248072, 0.599529, -0.533868, -0.234243, -0.068013, 0.473926, -0.536258, -0.101214, -0.228444, -0.217278, 0.208299, -0.393983, 0.115817, 0.1179, 0.118822, 0.068719, 0.070969, 0.130044, 0.140687, 0.128018, 0.139653, 0.106372, 0.105777, 0.122137, 0.106951, 0.100372, 0.117785, 0.099929, 0.104348, 0.13624, 0.139436, 0.144476]"
Cc1cc(C)c(CC(=O)NCC(C)c2nnn[nH]2)c(C)c1,"[-0.369133, 0.169295, -0.248501, 0.118557, -0.368819, -0.01179, -0.295318, 0.576557, -0.573219, -0.446336, -0.009337, -0.028303, -0.351125, 0.293753, -0.326152, -0.083909, -0.113179, -0.196763, 0.116363, -0.368451, -0.246269, 0.114338, 0.113822, 0.115163, 0.108004, 0.116316, 0.120662, 0.110206, 0.114596, 0.116535, 0.307903, 0.091835, 0.087364, 0.084039, 0.118309, 0.122197, 0.118863, 0.340315, 0.12047, 0.113552, 0.120109, 0.10748]"
Cn1nc(C2CCCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CN,"[-0.244346, 0.166385, -0.45525, 0.168348, -0.010223, -0.149571, -0.121113, -0.124156, -0.120836, -0.14909, -0.361185, 0.095862, -0.073243, -0.060711, -0.280647, -0.025817, -0.185158, 0.026435, -0.216636, 0.102222, 0.031611, -0.705405, 0.122171, 0.131295, 0.115905, 0.064099, 0.071111, 0.068835, 0.06689, 0.065192, 0.064239, 0.063996, 0.063044, 0.062556, 0.074916, 0.070387, 0.145584, 0.073462, 0.071964, 0.07175, 0.064509, 0.070489, 0.077432, 0.078814, 0.061071, 0.079992, 0.071121, 0.055535, 0.031505, 0.059175, 0.286367, 0.289121]"
Cc1ccc2c(Cl)cc(Cl)c(OC(=O)N3CCOCC3)c2n1,"[-0.412675, 0.343128, -0.195112, -0.056467, -0.037631, 0.127086, -0.105497, -0.209766, 0.078891, -0.06862, 0.127562, -0.294489, 0.657802, -0.573654, -0.220182, -0.056661, 0.036669, -0.294343, 0.036911, -0.060585, 0.144205, -0.380565, 0.130418, 0.133247, 0.13334, 0.131864, 0.107964, 0.150236, 0.078038, 0.102528, 0.080915, 0.055688, 0.079834, 0.054841, 0.076317, 0.098767]"
CCc1ccc(C(Nc2cccc(Cl)c2)C(N)=O)s1,"[-0.321543, -0.106169, 0.052443, -0.198477, -0.163825, -0.04215, 0.011178, -0.408444, 0.263497, -0.219117, -0.048621, -0.220665, 0.181106, -0.154325, -0.282829, 0.589088, -0.679323, -0.565314, 0.02671, 0.103833, 0.104533, 0.102619, 0.086043, 0.092325, 0.129047, 0.124131, 0.092753, 0.276066, 0.10657, 0.106333, 0.122972, 0.141844, 0.342024, 0.355685]"
CCc1nc(SC(C)C(=O)Nc2ccccc2C)[nH]c(=O)c1C#N,"[-0.320327, -0.159257, 0.327636, -0.461541, 0.384306, -0.043225, -0.048553, -0.345456, 0.528631, -0.517189, -0.425662, 0.170813, -0.172916, -0.101485, -0.108912, -0.158577, 0.07344, -0.363956, -0.382856, 0.559337, -0.525018, -0.24289, 0.312268, -0.44445, 0.110361, 0.115437, 0.119951, 0.100463, 0.111235, 0.113092, 0.136289, 0.121237, 0.126035, 0.266229, 0.124227, 0.108176, 0.104441, 0.10831, 0.127777, 0.106995, 0.118869, 0.346716]"
CC(=O)c1sc2c(c1C)c(C)c(C(=O)O)n2C,"[-0.458094, 0.522344, -0.501969, -0.200131, 0.019693, 0.051193, -0.14855, 0.14783, -0.361384, 0.101202, -0.356761, -0.136071, 0.618016, -0.57706, -0.530294, 0.064844, -0.226037, 0.13434, 0.150323, 0.148675, 0.130484, 0.124526, 0.127389, 0.116711, 0.123278, 0.122926, 0.419166, 0.126433, 0.122695, 0.124284]"
COC(=O)C(Nc1ccc(Cl)cn1)(OC)C(F)(F)F,"[-0.126877, -0.212525, 0.510531, -0.475276, 0.103782, -0.473742, 0.389449, -0.198157, -0.087696, 0.08192, -0.128473, 0.044655, -0.386926, -0.258751, -0.124695, 0.682309, -0.222705, -0.223203, -0.217796, 0.111948, 0.11286, 0.119111, 0.292386, 0.135304, 0.139304, 0.107892, 0.115472, 0.095391, 0.094508]"
COc1c(O)ccc2c1C(C1CC3C=CC1C3)NCC2,"[-0.12412, -0.19502, 0.090859, 0.197293, -0.491914, -0.250494, -0.174872, 0.054717, -0.089714, 0.107974, -0.046989, -0.195913, 0.030395, -0.16352, -0.163263, -0.001956, -0.192934, -0.483701, 0.029521, -0.176659, 0.097727, 0.094515, 0.096168, 0.408649, 0.132906, 0.11278, 0.054993, 0.05262, 0.074453, 0.080449, 0.06475, 0.109972, 0.110691, 0.068603, 0.077788, 0.084541, 0.247078, 0.066, 0.034929, 0.081961, 0.088739]"
CCc1nc2sc(C)nn2c1S(=O)(=O)Nc1ccccc1,"[-0.309615, -0.129252, 0.216649, -0.425103, 0.195558, 0.028408, 0.242162, -0.394042, -0.263079, 0.128743, -0.230324, 1.188675, -0.545806, -0.567861, -0.52745, 0.262343, -0.210947, -0.069749, -0.144143, -0.073139, -0.211737, 0.105302, 0.10225, 0.10263, 0.090042, 0.086078, 0.151942, 0.151574, 0.160187, 0.330493, 0.121788, 0.106452, 0.104751, 0.105942, 0.120279]"
S1[C@@H](n2c(=O)[nH]c(=O)c([N+]([O-])=O)c2)C[C@@H](O)[C@@H]1CO,"[-0.15968, 0.119097, -0.133068, 0.64229, -0.520513, -0.469838, 0.553211, -0.498195, -0.175257, 0.610856, -0.362788, -0.427926, 0.08886, -0.260178, 0.249544, -0.58837, -0.075355, 0.088524, -0.53822, 0.099135, 0.360058, 0.151808, 0.12073, 0.11265, 0.055596, 0.376764, 0.094587, 0.058227, 0.04895, 0.378502]"
O=C(O)CCC(=O)Nc1c(O)cc(S(=O)(=O)O)c2ccccc12,"[-0.535034, 0.712087, -0.544093, -0.269772, -0.252832, 0.575887, -0.569023, -0.431835, 0.035412, 0.256422, -0.477011, -0.164185, -0.137179, 1.279374, -0.587647, -0.573992, -0.63163, 0.056619, -0.143951, -0.094561, -0.079963, -0.139363, 0.018586, 0.428175, 0.138535, 0.144852, 0.137876, 0.107102, 0.318366, 0.369784, 0.149224, 0.456778, 0.119717, 0.110521, 0.109659, 0.107094]"
O=C(O)c1c(Cl)nn(-c2ccccc2)c1Cl,"[-0.563175, 0.691325, -0.547094, -0.286919, 0.231033, -0.042131, -0.332643, 0.096994, 0.144137, -0.152672, -0.075634, -0.093637, -0.075755, -0.166577, 0.175513, -0.019834, 0.423721, 0.131172, 0.114633, 0.109911, 0.114756, 0.122876]"
[O-][N+](=O)c1c(OC2C(O)CCCC2)c([N+]([O-])=O)cc([N+]([O-])=O)c1,"[-0.356736, 0.582812, -0.362563, -0.03321, 0.243416, -0.232607, 0.129718, 0.18495, -0.54283, -0.205438, -0.119935, -0.11864, -0.199306, -0.018289, 0.597588, -0.367598, -0.352266, -0.095095, 0.056669, 0.585512, -0.374089, -0.37303, -0.092796, 0.063672, 0.062743, 0.367758, 0.088805, 0.084721, 0.076317, 0.067141, 0.073565, 0.077985, 0.096126, 0.091564, 0.157507, 0.155859]"
O=C(O)C1CNCC1(C(F)(F)F)C(F)(F)F,"[-0.529563, 0.647402, -0.527336, -0.144065, -0.002282, -0.415148, -0.010539, -0.238107, 0.748521, -0.229468, -0.239052, -0.239581, 0.746298, -0.218054, -0.23285, -0.244149, 0.42624, 0.131234, 0.077104, 0.064109, 0.261309, 0.088727, 0.079248]"
C=C(Cn1nc(CC)c2ccccc2c1=O)c1ccccn1,"[-0.356493, 0.069344, -0.086742, 0.039935, -0.288036, 0.170478, -0.139478, -0.316321, 0.010267, -0.11944, -0.072895, -0.088271, -0.086799, -0.055201, 0.417106, -0.549693, 0.218035, -0.185898, -0.03195, -0.156043, 0.098583, -0.374167, 0.146485, 0.13729, 0.104541, 0.10603, 0.083707, 0.095382, 0.107704, 0.098226, 0.107038, 0.111387, 0.112409, 0.114746, 0.118939, 0.128164, 0.109839, 0.118106, 0.083685]"
O1c2c(cccc2)-c2nc(NN)ncc2C1OC(C)(C)C,"[-0.292952, 0.257413, -0.105101, -0.076539, -0.139314, -0.05931, -0.21821, 0.266948, -0.480142, 0.491892, -0.250016, -0.522878, -0.463027, 0.137818, -0.182113, 0.347346, -0.361576, 0.428276, -0.431062, -0.416763, -0.435844, 0.105336, 0.110083, 0.107078, 0.133926, 0.28012, 0.270725, 0.275993, 0.096864, 0.042454, 0.120739, 0.117544, 0.119483, 0.12133, 0.120312, 0.117606, 0.12765, 0.122677, 0.115234]"
Cc1ccc2c(c1)[C@]1(C)C=C(NC(=O)CN(C)C)C(=O)C[C@@H]1O2,"[-0.376863, 0.129119, -0.142015, -0.202167, 0.209845, -0.069823, -0.173057, 0.115572, -0.3844, -0.150658, 0.070273, -0.416195, 0.574276, -0.570602, -0.169516, -0.114584, -0.230208, -0.227823, 0.437514, -0.45535, -0.319449, 0.183254, -0.27559, 0.11525, 0.117428, 0.113835, 0.110351, 0.131575, 0.113359, 0.121633, 0.123025, 0.123142, 0.129887, 0.315738, 0.112079, 0.059072, 0.066818, 0.104282, 0.09619, 0.097692, 0.078062, 0.100687, 0.133803, 0.134039, 0.060498]"
CC1=C(C(N)=O)C(c2ccc(C)o2)C(C(N)=O)=C(C)N1,"[-0.404866, 0.30265, -0.26395, 0.606352, -0.699352, -0.595871, -0.024556, 0.170152, -0.257379, -0.285233, 0.285881, -0.409631, -0.192393, -0.264538, 0.60409, -0.701036, -0.596676, 0.303211, -0.407291, -0.351959, 0.142401, 0.138271, 0.122153, 0.344404, 0.301745, 0.080242, 0.148349, 0.146805, 0.137208, 0.139552, 0.130316, 0.345445, 0.302268, 0.142949, 0.122955, 0.139623, 0.297709]"
Cc1ccc(S(=O)(=O)NC(C)C(C)(C)CN(C)C)c(C)c1,"[-0.381128, 0.192298, -0.17311, -0.064817, -0.18235, 1.182501, -0.60766, -0.58367, -0.564513, 0.17346, -0.39096, 0.152498, -0.378651, -0.387747, -0.082435, -0.113212, -0.228477, -0.22976, 0.186566, -0.39267, -0.225857, 0.122184, 0.121119, 0.126804, 0.118371, 0.106686, 0.29134, 0.038483, 0.114441, 0.11147, 0.116574, 0.104032, 0.112773, 0.11102, 0.116826, 0.113771, 0.105418, 0.061997, 0.068268, 0.097641, 0.072073, 0.096118, 0.072066, 0.097579, 0.096274, 0.130612, 0.135097, 0.120092, 0.120564]"
Brc1cc(Br)c2c(c1)=NCC=2,"[-0.099728, 0.149034, -0.188178, 0.111441, -0.100881, -0.044686, 0.254242, -0.218649, -0.412614, -0.029139, -0.097963, 0.143149, 0.149145, 0.130282, 0.130336, 0.124209]"
NC(c1nnc2ccc(C(F)(F)F)cn12)C1CCCCC1,"[-0.682695, 0.105803, 0.196038, -0.228001, -0.341698, 0.266628, -0.159406, -0.062402, -0.192454, 0.773187, -0.252894, -0.245325, -0.252706, 0.04166, -0.024504, -0.010995, -0.157052, -0.113747, -0.120199, -0.118825, -0.156647, 0.29239, 0.287222, 0.068332, 0.151123, 0.127615, 0.115604, 0.052421, 0.068287, 0.062999, 0.063103, 0.068229, 0.063146, 0.060004, 0.0586, 0.065107, 0.069587, 0.062464]"
CNC(CCSCc1csc(N=C(N)N)n1)=NC#N,"[-0.172412, -0.304922, 0.442932, -0.247913, -0.124761, -0.137319, -0.189874, 0.223503, -0.291493, 0.005081, 0.36184, -0.631059, 0.691088, -0.681595, -0.704539, -0.48257, -0.477133, 0.435038, -0.585327, 0.116788, 0.109223, 0.106006, 0.315036, 0.113572, 0.120231, 0.109158, 0.104013, 0.134329, 0.113466, 0.155821, 0.347132, 0.328754, 0.346737, 0.351169]"
Cc1nn(-c2ccccc2)c(C)c1C(N)C(F)(F)F,"[-0.382066, 0.217481, -0.383182, 0.081726, 0.153417, -0.164364, -0.08224, -0.105052, -0.084155, -0.173901, 0.151807, -0.383118, -0.221515, 0.030574, -0.671208, 0.728532, -0.261035, -0.237919, -0.257152, 0.123168, 0.136186, 0.12469, 0.12445, 0.11176, 0.106077, 0.109734, 0.12576, 0.133779, 0.131253, 0.130001, 0.099363, 0.302622, 0.284528]"
CN(C)c1ncc(-c2cnncc2Br)o1,"[-0.210258, -0.100953, -0.216155, 0.476849, -0.483093, -0.036334, 0.106404, -0.000707, 0.029733, -0.191266, -0.182231, 0.008866, 0.056494, -0.072981, -0.23286, 0.118438, 0.10352, 0.114264, 0.110936, 0.105122, 0.118146, 0.142922, 0.114227, 0.120915]"
Cc1nn(C)c(-c2nc3c4c5c(sc4ncn3n2)CCC5)c1Cl,"[-0.375668, 0.176247, -0.359738, 0.207357, -0.244292, -0.035461, 0.30313, -0.462687, 0.287095, -0.117955, 0.029982, -0.004081, 0.036177, 0.136526, -0.365808, 0.165172, 0.096896, -0.366422, -0.149586, -0.104581, -0.145435, -0.044678, -0.060795, 0.127455, 0.137108, 0.127664, 0.118429, 0.1179, 0.134482, 0.12119, 0.092601, 0.092267, 0.076551, 0.076472, 0.088274, 0.088212]"
Nc1cccc(C(Cc2cccs2)C(=O)N2CCCC2)c1,"[-0.667189, 0.309004, -0.246486, -0.064647, -0.197013, 0.11147, -0.128562, -0.170742, 0.047983, -0.181388, -0.116178, -0.205966, 0.029044, 0.477399, -0.572624, -0.178179, -0.016744, -0.13203, -0.143248, -0.008399, -0.274248, 0.314095, 0.315034, 0.11594, 0.098504, 0.096587, 0.087917, 0.105625, 0.10036, 0.125432, 0.12068, 0.147103, 0.064534, 0.060114, 0.083099, 0.073693, 0.077706, 0.081745, 0.075474, 0.062316, 0.122786]"
CCN(CC)CCSC(=N[O-])c1nc(C)no1,"[-0.360444, 0.017428, -0.23166, 0.027668, -0.355562, -0.033385, -0.15248, -0.223149, -0.08037, -0.088773, -0.454317, 0.370778, -0.567698, 0.416212, -0.415082, -0.38491, -0.100814, 0.109929, 0.104027, 0.106625, 0.05846, 0.056916, 0.064506, 0.039548, 0.104026, 0.108758, 0.102134, 0.049136, 0.06344, 0.110358, 0.095294, 0.149366, 0.145108, 0.148928]"
CCOC=C[C@@](O)(CNC(=O)c1cccnc1)C(F)(F)F,"[-0.364552, 0.10704, -0.215791, 0.1082, -0.337843, 0.169789, -0.570352, -0.057041, -0.393055, 0.528789, -0.532132, -0.095868, -0.041393, -0.137003, 0.105511, -0.332466, 0.072919, 0.700169, -0.25032, -0.237476, -0.245471, 0.11462, 0.113442, 0.117669, 0.058504, 0.055658, 0.098288, 0.137254, 0.368598, 0.107641, 0.1037, 0.311406, 0.11904, 0.126031, 0.090406, 0.096089]"
C=C[C@H](C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1,"[-0.299987, -0.053924, -0.075723, -0.351746, 1.032563, -0.581361, -0.568304, -0.123424, -0.022262, -0.219644, 0.329589, -0.130647, -0.179714, 0.664288, -0.543508, -0.545637, -0.044796, 0.143706, 0.140896, 0.104834, 0.110121, 0.111749, 0.131059, 0.123555, 0.132798, 0.158303, 0.426799, 0.130417]"
COCCN(C(C)C1CC1)C1(CN)CCCCC1C,"[-0.138175, -0.26004, 0.050384, -0.074527, -0.261954, 0.179043, -0.389286, -0.053439, -0.241577, -0.241612, 0.170924, -0.007319, -0.647217, -0.18868, -0.119294, -0.12284, -0.155389, 0.011057, -0.357857, 0.079046, 0.097427, 0.077894, 0.058705, 0.041651, 0.066989, 0.062058, 0.041476, 0.104978, 0.102831, 0.10205, 0.063269, 0.099277, 0.098976, 0.099518, 0.102153, 0.036109, 0.05985, 0.273638, 0.266606, 0.085167, 0.075355, 0.06254, 0.069428, 0.065839, 0.068595, 0.063348, 0.070384, 0.046309, 0.103117, 0.102315, 0.1009]"
Cc1cc2c(c(C)c1N1CCNCC1)N(C)CC(C)O2,"[-0.358533, 0.089255, -0.282519, 0.168572, -0.004419, 0.011854, -0.353937, 0.024149, -0.186251, -0.035751, -0.004488, -0.448336, -0.006613, -0.053831, -0.148587, -0.224099, -0.105405, 0.229603, -0.392605, -0.278957, 0.111845, 0.107961, 0.108215, 0.127382, 0.114292, 0.114265, 0.107811, 0.077198, 0.050007, 0.052984, 0.044401, 0.24496, 0.073437, 0.059046, 0.06425, 0.046189, 0.105234, 0.085087, 0.104366, 0.080456, 0.073404, 0.045308, 0.118904, 0.121583, 0.122307]"
S(=O)(=O)(N(c1n(-c2ccccc2)ncc1)CC)c1ccc(N)cc1,"[1.114599, -0.562741, -0.561829, -0.35767, 0.216252, 0.062688, 0.15286, -0.159664, -0.079546, -0.106453, -0.083622, -0.161147, -0.313692, 0.005583, -0.303229, 0.052209, -0.356489, -0.173969, -0.049729, -0.229006, 0.339983, -0.650344, -0.227342, -0.050738, 0.100428, 0.105079, 0.102858, 0.110543, 0.119259, 0.120575, 0.163161, 0.069457, 0.08358, 0.106997, 0.113381, 0.115388, 0.121074, 0.130789, 0.336731, 0.335843, 0.131767, 0.116125]"
CN(C)c1nc(N)nc(CS(=O)c2ncccc2Cl)n1,"[-0.222388, -0.056887, -0.223031, 0.507552, -0.609628, 0.636504, -0.658763, -0.574393, 0.493947, -0.335929, 0.534452, -0.598546, 0.060026, -0.288708, 0.08941, -0.112183, -0.093775, 0.097231, -0.082878, -0.565845, 0.111147, 0.106823, 0.09958, 0.110582, 0.105772, 0.099158, 0.353143, 0.350863, 0.13983, 0.162857, 0.097165, 0.127677, 0.139232]"
CN1CCC(C2N(C)c3ccccc3S(=O)(=O)N2C)CC1,"[-0.230538, -0.185454, -0.021281, -0.175951, -0.049672, 0.176708, -0.185335, -0.214533, 0.199563, -0.192612, -0.04842, -0.128965, -0.058148, -0.212332, 1.1446, -0.589507, -0.584189, -0.311635, -0.202124, -0.174517, -0.02044, 0.096048, 0.098258, 0.072685, 0.043531, 0.068204, 0.075004, 0.0817, 0.065082, 0.07716, 0.115671, 0.088102, 0.109942, 0.121364, 0.108264, 0.113654, 0.124179, 0.118131, 0.118118, 0.093808, 0.078917, 0.084327, 0.045455, 0.067175]"
CC(C)(C)OC(=O)N1CCN2C(C1)C(=O)NS2(=O)=O,"[-0.438182, 0.460005, -0.441421, -0.425587, -0.362571, 0.677429, -0.583204, -0.24509, -0.037685, -0.015088, -0.344683, -0.004386, -0.047393, 0.565859, -0.508868, -0.573384, 1.26992, -0.553146, -0.564316, 0.12817, 0.123023, 0.127299, 0.122481, 0.126919, 0.128731, 0.121383, 0.123554, 0.12268, 0.10385, 0.078617, 0.103185, 0.078599, 0.096651, 0.108801, 0.088202, 0.389644]"
O=C(c1cccnc1)C1(c2ccccc2)CCCC1,"[-0.449841, 0.394504, -0.082664, -0.043883, -0.139492, 0.106022, -0.341541, 0.097878, 0.002283, 0.066089, -0.150977, -0.083543, -0.113042, -0.088004, -0.146568, -0.171278, -0.112034, -0.119473, -0.16074, 0.101128, 0.121235, 0.087841, 0.093588, 0.110097, 0.105839, 0.10469, 0.101389, 0.109734, 0.083671, 0.075626, 0.070549, 0.066043, 0.071677, 0.064648, 0.085676, 0.082871]"
NC(=O)C1(NCC(F)(F)F)Cc2ccccc2C1,"[-0.669605, 0.545836, -0.570277, 0.148082, -0.433246, -0.204888, 0.778451, -0.246785, -0.26297, -0.255788, -0.230493, 0.059805, -0.148719, -0.10486, -0.105344, -0.1517, 0.057912, -0.234347, 0.321135, 0.349249, 0.256961, 0.109665, 0.118359, 0.105552, 0.114306, 0.114001, 0.103875, 0.102453, 0.115045, 0.102139, 0.116196]"
CC(OC(=O)c1cnns1)c1ccccc1Cl,"[-0.406298, 0.235432, -0.310443, 0.610363, -0.505561, -0.148418, 0.006627, -0.108643, -0.173522, 0.219351, -0.018314, -0.126713, -0.100642, -0.077139, -0.161515, 0.121471, -0.120399, 0.133453, 0.123227, 0.128198, 0.062869, 0.146109, 0.116467, 0.109776, 0.113507, 0.130759]"
CC(C)(C)OC(=O)N1CCC2(CC1)CC(CO)O2,"[-0.432931, 0.453698, -0.433245, -0.420324, -0.364151, 0.6658, -0.604654, -0.239917, -0.002749, -0.24042, 0.329043, -0.24086, -0.002964, -0.309763, 0.182262, 0.057036, -0.554359, -0.405724, 0.124208, 0.127795, 0.120273, 0.121755, 0.119436, 0.126183, 0.119449, 0.120051, 0.120175, 0.065933, 0.087385, 0.095431, 0.106471, 0.103973, 0.102456, 0.063312, 0.075199, 0.108624, 0.109415, 0.047357, 0.071886, 0.055556, 0.3719]"
O=C(Oc1oc(-c2ccccc2)nc1C=Nc1ncccc1)C,"[-0.488235, 0.708136, -0.284475, 0.358309, -0.231422, 0.351779, -0.00535, -0.112225, -0.094272, -0.084517, -0.098661, -0.102185, -0.408545, -0.014728, 0.140545, -0.384878, 0.363877, -0.400129, 0.104432, -0.161971, -0.036365, -0.202095, -0.507708, 0.119602, 0.108952, 0.106804, 0.112448, 0.118052, 0.07015, 0.082927, 0.117755, 0.113768, 0.131772, 0.163981, 0.169501, 0.174968]"
CC(C)C(C#CCN1CCOCC1)(OCCC#N)C(C)C,"[-0.358848, 0.038658, -0.349055, 0.260087, -0.146932, -0.093178, 0.008986, -0.209352, -0.080564, 0.048875, -0.309939, 0.045836, -0.074027, -0.316004, 0.069064, -0.196865, 0.340304, -0.479425, 0.03977, -0.359495, -0.350103, 0.104984, 0.108162, 0.101374, 0.0553, 0.102994, 0.10782, 0.106711, 0.100596, 0.068508, 0.069289, 0.084067, 0.063783, 0.046274, 0.076193, 0.050597, 0.06215, 0.071289, 0.063001, 0.06354, 0.138568, 0.145284, 0.053319, 0.108867, 0.095282, 0.108065, 0.105645, 0.102175, 0.108368]"
S(=O)(=O)(n1c(/C=C/[N+]([O-])=O)ccc1)c1ccc(C)cc1,"[1.121844, -0.527353, -0.519422, -0.201864, 0.137297, -0.088709, -0.152847, 0.617639, -0.423498, -0.421481, -0.176642, -0.178649, -0.010489, -0.140863, -0.061492, -0.145094, 0.197547, -0.387526, -0.149352, -0.059377, 0.127991, 0.145796, 0.142958, 0.141475, 0.132815, 0.119107, 0.126971, 0.12853, 0.126609, 0.132727, 0.126511, 0.118843]"
CCOC(=O)C(CC(=O)O)c1c(C)n(C)c(=O)n(C)c1=O,"[-0.377826, 0.128163, -0.293435, 0.585582, -0.522705, -0.096315, -0.30675, 0.702842, -0.554202, -0.560875, -0.240417, 0.259702, -0.407574, -0.125713, -0.2152, 0.563851, -0.568707, -0.178581, -0.201773, 0.485243, -0.526459, 0.121511, 0.116879, 0.116612, 0.068621, 0.069956, 0.120272, 0.126985, 0.143455, 0.417713, 0.147127, 0.146511, 0.13432, 0.112356, 0.134457, 0.118238, 0.113272, 0.119885, 0.122978]"
O=C(OC(C)C)[C@H]1O[C@H](C[C@@H](OC)CCO)[C@@H](C)CC1,"[-0.516112, 0.56903, -0.324602, 0.304444, -0.409606, -0.401345, 0.072746, -0.318823, 0.181508, -0.291446, 0.209252, -0.278425, -0.131055, -0.250509, 0.131034, -0.570385, 0.010837, -0.365025, -0.145242, -0.185218, 0.04192, 0.118802, 0.124266, 0.119374, 0.118112, 0.119624, 0.120489, 0.057637, 0.049363, 0.087007, 0.10242, 0.028409, 0.075373, 0.101, 0.077415, 0.089706, 0.095727, 0.058455, 0.039341, 0.37679, 0.047319, 0.099697, 0.112548, 0.106887, 0.080557, 0.081397, 0.084441, 0.094865]"
O=C(NCC1=NC2=CC=CCN2C1)c1n[nH]c2ccccc12,"[-0.556934, 0.514616, -0.392925, -0.036846, 0.280997, -0.42158, 0.288141, -0.291307, -0.085114, -0.158043, 0.017393, -0.181632, -0.124507, -0.014271, -0.237961, -0.143528, 0.152593, -0.190531, -0.08251, -0.120845, -0.105124, -0.036086, 0.281165, 0.105408, 0.102764, 0.133145, 0.106551, 0.104043, 0.045066, 0.067968, 0.098098, 0.104229, 0.316192, 0.127095, 0.106921, 0.108684, 0.118675]"
O=C(O[C@H]1[C@H](C(=O)OC)[C@H]2[N+](C)(C)[C@@H](C1)CC2)c1ccccc1,"[-0.501851, 0.577468, -0.319699, 0.199654, -0.240186, 0.596339, -0.499002, -0.241941, -0.128278, 0.088357, 0.163292, -0.263438, -0.267722, 0.117273, -0.275061, -0.180985, -0.194538, -0.077392, -0.088486, -0.099174, -0.058817, -0.092375, -0.082738, 0.066224, 0.112691, 0.113963, 0.118894, 0.111184, 0.09672, 0.150741, 0.15215, 0.139635, 0.148453, 0.148732, 0.148064, 0.09261, 0.114387, 0.133664, 0.10221, 0.120053, 0.107143, 0.121159, 0.112015, 0.114972, 0.10966, 0.116161, 0.117818]"
CCC1(c2cccc(OC)c2)CCCCN(C)C1=O,"[-0.316876, -0.118586, -0.004428, 0.105578, -0.163534, -0.067354, -0.259416, 0.266743, -0.22223, -0.128823, -0.271345, -0.169405, -0.121837, -0.15191, -0.029638, -0.134779, -0.224596, 0.452116, -0.545267, 0.102276, 0.099996, 0.101297, 0.062829, 0.07541, 0.101844, 0.099101, 0.11464, 0.106078, 0.092295, 0.093564, 0.119812, 0.085426, 0.08314, 0.072611, 0.074895, 0.076795, 0.084302, 0.062934, 0.081233, 0.097513, 0.10139, 0.116204]"
CC1(C)CC2=c3c(nc4nnnn4c3=O)SC2CO1,"[-0.439161, 0.389633, -0.423201, -0.303619, 0.246807, -0.216973, 0.246394, -0.41642, 0.416857, -0.340153, -0.05175, -0.11311, -0.085033, 0.532036, -0.445664, 0.010516, -0.092386, 0.051755, -0.313297, 0.116754, 0.130099, 0.13644, 0.126505, 0.128994, 0.128167, 0.138959, 0.153707, 0.132516, 0.067085, 0.087544]"
NCCc1csc(C23CC4CC(CC(C4)C2)C3)n1,"[-0.675991, 0.087686, -0.197478, 0.223814, -0.283405, 0.006105, 0.158215, 0.10832, -0.200724, 0.046879, -0.196107, 0.045696, -0.192939, 0.050405, -0.192301, -0.215332, -0.207001, -0.399608, 0.285357, 0.281428, 0.023118, 0.058032, 0.094068, 0.096373, 0.143827, 0.079274, 0.077902, 0.048352, 0.073786, 0.070713, 0.048759, 0.072269, 0.071253, 0.047745, 0.069657, 0.071619, 0.076852, 0.085361, 0.07495, 0.083071]"
CCOc1cc(C2NC(=O)NC(C(=O)O)=C2OC)cc(Cl)c1O,"[-0.373551, 0.123517, -0.226318, 0.176139, -0.261853, 0.046283, 0.081654, -0.469318, 0.680367, -0.642659, -0.437636, -0.08796, 0.628035, -0.571588, -0.527387, 0.159022, -0.151548, -0.138105, -0.215659, 0.04408, -0.097366, 0.138099, -0.458284, 0.113382, 0.11327, 0.113214, 0.063283, 0.063744, 0.131335, 0.08239, 0.323328, 0.328247, 0.416222, 0.117852, 0.099729, 0.100821, 0.124326, 0.39089]"
Clc1c(N2C(=O)C3C(C2=O)C2C=CC3CC2)ncc(Cl)c1,"[-0.061239, 0.060066, 0.279591, -0.342919, 0.53178, -0.475998, -0.146648, -0.142942, 0.537991, -0.465815, 0.032972, -0.140496, -0.145421, 0.03722, -0.153804, -0.158403, -0.31512, 0.032608, 0.123728, -0.096015, -0.15825, 0.105082, 0.100504, 0.07704, 0.108003, 0.110073, 0.076031, 0.076914, 0.085816, 0.078073, 0.077959, 0.114738, 0.156881]"
O=C1C2=C(OC(C)(C)C1)CC1(O)C(OC(C(O)(C)C)C1)C2,"[-0.501078, 0.469074, -0.22608, 0.289719, -0.276228, 0.400176, -0.424425, -0.430896, -0.361152, -0.319723, 0.305258, -0.551396, 0.139633, -0.326765, 0.107793, 0.36443, -0.591574, -0.432186, -0.409967, -0.29729, -0.178335, 0.123977, 0.1271, 0.122959, 0.120281, 0.127288, 0.133228, 0.132767, 0.128408, 0.128208, 0.128689, 0.379298, 0.038337, 0.048698, 0.378482, 0.114156, 0.116611, 0.126022, 0.118283, 0.117614, 0.123797, 0.113334, 0.104298, 0.101777, 0.097399]"
CC(C)Sc1nc2sccn2c1CCC(=O)O,"[-0.364184, 0.148275, -0.37152, -0.141258, 0.069746, -0.448102, 0.201146, 0.064596, -0.234448, -0.023063, -0.018959, 0.025836, -0.134457, -0.306965, 0.701432, -0.539261, -0.56127, 0.110926, 0.114825, 0.119873, 0.072376, 0.106947, 0.112143, 0.113947, 0.171817, 0.140942, 0.098639, 0.103275, 0.133504, 0.116403, 0.416837]"
Brc1c(O)c(O)c(Br)cc1C=O,"[-0.068218, -0.020938, 0.18294, -0.448672, 0.182447, -0.451659, -0.015638, -0.074355, -0.133321, -0.052094, 0.332614, -0.415586, 0.405775, 0.397531, 0.13642, 0.042755]"
CC1(C(=O)O)C(CC(=O)O)CCC2C1CCC1(C)C2CCC1(C)O,"[-0.377169, -0.010361, 0.64384, -0.55294, -0.529846, 0.023629, -0.349254, 0.695183, -0.545323, -0.561856, -0.154639, -0.149653, -0.015771, -0.028149, -0.165789, -0.148525, 0.085404, -0.375598, -0.041034, -0.144644, -0.232958, 0.346566, -0.427852, -0.591393, 0.11642, 0.119108, 0.115415, 0.414312, 0.065904, 0.117392, 0.130202, 0.420529, 0.078346, 0.076775, 0.073177, 0.075851, 0.049973, 0.057152, 0.076217, 0.070455, 0.081157, 0.065575, 0.102097, 0.108453, 0.108518, 0.04838, 0.065033, 0.074521, 0.081821, 0.083916, 0.122203, 0.117394, 0.112254, 0.379582]"
Cc1ccc(NC(=O)CCC(C)C#N)cc1Cl,"[-0.367421, 0.088088, -0.122166, -0.199018, 0.238161, -0.45, 0.593321, -0.563954, -0.265101, -0.141055, 0.065004, -0.362076, 0.291522, -0.476342, -0.253757, 0.10533, -0.118767, 0.125165, 0.119512, 0.120097, 0.114146, 0.126484, 0.323443, 0.116505, 0.111984, 0.093882, 0.09263, 0.095732, 0.120685, 0.121957, 0.123735, 0.132274]"
S1(=O)(=O)OC(Cc2ccccc2)(CC)C(OCC#N)=C1,"[1.277464, -0.562719, -0.569463, -0.415702, 0.260107, -0.257158, 0.109746, -0.146084, -0.090589, -0.095617, -0.095472, -0.153294, -0.14728, -0.319674, 0.239226, -0.162938, 0.026263, 0.304893, -0.407635, -0.500157, 0.113194, 0.115154, 0.10926, 0.104145, 0.1023, 0.103185, 0.101808, 0.093051, 0.096942, 0.102669, 0.105626, 0.096269, 0.129516, 0.123151, 0.209813]"
CNc1cncc(NS(C)(=O)=O)c1OC1CC1,"[-0.173353, -0.31883, 0.106562, -0.052432, -0.313974, -0.048738, 0.137675, -0.530764, 1.282677, -0.539176, -0.592239, -0.581384, 0.057894, -0.254642, 0.157117, -0.272704, -0.271264, 0.110065, 0.08353, 0.101132, 0.255664, 0.092648, 0.091741, 0.308842, 0.191259, 0.191685, 0.198634, 0.076019, 0.119837, 0.132497, 0.13382, 0.120204]"
Cn1c(NC(C)(C)CCc2ccccc2)c(C#N)c(=O)n(C)c1=O,"[-0.210434, -0.131952, 0.363958, -0.47664, 0.360355, -0.418786, -0.413696, -0.211552, -0.16782, 0.110216, -0.158916, -0.092423, -0.118828, -0.094288, -0.16142, -0.310756, 0.322403, -0.46635, 0.50373, -0.519728, -0.179797, -0.202321, 0.575426, -0.54675, 0.13219, 0.116341, 0.126798, 0.292382, 0.126584, 0.125364, 0.125544, 0.12546, 0.11728, 0.134116, 0.089332, 0.076127, 0.084145, 0.084616, 0.107631, 0.099681, 0.104056, 0.102135, 0.106317, 0.124742, 0.11974, 0.125789]"
CC1=CC2=C(C)C(C(=O)NCc3nc(C)cc(=O)[nH]3)NC2C(C)=C1,"[-0.376133, 0.177936, -0.247329, -0.009636, 0.054404, -0.361361, -0.011506, 0.528291, -0.562524, -0.415155, -0.087413, 0.405637, -0.479272, 0.375597, -0.408122, -0.401283, 0.587132, -0.582007, -0.418433, -0.441943, 0.085961, 0.135373, -0.370917, -0.267808, 0.119202, 0.116807, 0.118147, 0.108914, 0.126718, 0.122005, 0.117169, 0.060774, 0.312342, 0.096869, 0.114628, 0.138777, 0.13385, 0.141056, 0.158971, 0.341234, 0.255031, 0.048582, 0.112059, 0.121213, 0.116357, 0.109805]"
COc1cc2c(c(Cl)c1N)C(=O)CC(C)(C)O2,"[-0.130567, -0.180503, 0.216602, -0.366703, 0.293035, -0.261281, 0.06246, -0.082993, 0.088813, -0.634504, 0.478355, -0.493176, -0.352503, 0.400432, -0.42837, -0.425804, -0.278552, 0.113871, 0.103356, 0.104501, 0.145276, 0.306174, 0.299564, 0.130517, 0.13283, 0.123746, 0.127305, 0.132221, 0.125141, 0.12476, 0.125995]"
n1[nH]c(NC=C2N=CC=C2)nc1NC=C1N=CC=C1,"[-0.388789, -0.212994, 0.463619, -0.302912, 0.068786, 0.098585, -0.438565, 0.095657, -0.162517, -0.191901, -0.577087, 0.450959, -0.28363, 0.078411, 0.091804, -0.443126, 0.099604, -0.198878, -0.186205, 0.330645, 0.335402, 0.126327, 0.097287, 0.125705, 0.125262, 0.32793, 0.124139, 0.093885, 0.125264, 0.127334]"
Cc1nn2c(=O)c(C3CCCC3)c(C)[nH]c2c1C(=O)O,"[-0.38968, 0.293954, -0.351784, -0.006964, 0.468139, -0.500256, -0.228374, 0.043247, -0.162689, -0.120172, -0.121404, -0.159618, 0.286538, -0.405097, -0.334911, 0.292808, -0.366306, 0.676521, -0.59643, -0.530022, 0.13559, 0.136299, 0.137804, 0.069618, 0.067411, 0.078061, 0.067975, 0.066898, 0.059888, 0.068251, 0.07567, 0.066584, 0.144818, 0.146308, 0.140993, 0.333436, 0.416894]"
O=c1c(OC)ccc(-c2c(OC)c(C=O)c(C=O)cc2)cc1,"[-0.449726, 0.420558, 0.151398, -0.169481, -0.135943, -0.241535, -0.091659, 0.038648, -0.029905, 0.194643, -0.232682, -0.125919, -0.139948, 0.339338, -0.410685, 0.017439, 0.327566, -0.424698, -0.121095, -0.088385, -0.073861, -0.219323, 0.10222, 0.117901, 0.104687, 0.126765, 0.112144, 0.082403, 0.096662, 0.11238, 0.052592, 0.055005, 0.124385, 0.12213, 0.112145, 0.143833]"
COC(=O)c1sc2cncc(Br)c2c1C,"[-0.128395, -0.235533, 0.596221, -0.519567, -0.180258, 0.07594, -0.023821, 0.058995, -0.296146, 0.0185, 0.040395, -0.084404, -0.006783, 0.137369, -0.373091, 0.113783, 0.109289, 0.108102, 0.105545, 0.104412, 0.124747, 0.128319, 0.126382]"
N#CCc1ccc(-c2cccs2)n(CC2CCCO2)c1=O,"[-0.486461, 0.337734, -0.181441, -0.059803, -0.057696, -0.245172, 0.176778, -0.053655, -0.141568, -0.110467, -0.184746, 0.097469, -0.082818, -0.106629, 0.180261, -0.189417, -0.152312, 0.074048, -0.322487, 0.43316, -0.553053, 0.14527, 0.141372, 0.129386, 0.132938, 0.135902, 0.127382, 0.155333, 0.099949, 0.091061, 0.05403, 0.09087, 0.078153, 0.065064, 0.084269, 0.058068, 0.039228]"
CCC(N)C(N(C)CCN1CCCC1)C(F)(F)F,"[-0.319061, -0.14622, 0.179857, -0.699383, -0.142486, -0.129254, -0.235148, -0.065667, -0.056792, -0.226356, -0.025316, -0.145553, -0.140037, -0.028418, 0.739223, -0.250228, -0.268271, -0.258184, 0.10017, 0.090343, 0.10001, 0.071103, 0.068563, 0.052477, 0.284036, 0.288998, 0.09821, 0.103183, 0.084451, 0.10358, 0.052124, 0.080766, 0.073095, 0.048987, 0.068713, 0.05481, 0.072326, 0.066501, 0.064838, 0.069523, 0.068794, 0.051691]"
O=C(O)c1cc(S(=O)(=O)N2CCOCC2)co1,"[-0.54052, 0.609263, -0.534686, 0.055555, -0.13653, -0.192687, 1.133886, -0.56988, -0.572582, -0.330481, -0.058072, 0.048879, -0.304577, 0.049071, -0.044172, 0.113502, -0.089837, 0.436343, 0.174473, 0.096072, 0.080772, 0.057875, 0.07258, 0.05339, 0.086398, 0.087151, 0.077077, 0.141737]"
Fc1ccc(C(=O)NNC(=O)[C@@H](NC(=O)c2occc2)C)cc1,"[-0.162719, 0.306016, -0.223588, -0.072291, -0.069064, 0.518482, -0.513408, -0.308945, -0.304652, 0.490821, -0.515621, 0.106313, -0.427407, 0.486216, -0.547349, 0.060927, -0.14159, 0.0507, -0.196939, -0.166128, -0.379487, -0.081505, -0.222334, 0.145522, 0.124828, 0.285943, 0.283761, 0.084419, 0.313005, 0.126342, 0.149374, 0.160518, 0.123314, 0.12148, 0.1299, 0.119178, 0.145965]"
Cc1nn2c(S(=O)(=O)Nc3cccc(F)c3C)c(C)nc2s1,"[-0.392591, 0.244441, -0.259729, 0.130827, -0.231997, 1.186627, -0.571084, -0.556474, -0.512465, 0.218465, -0.225429, -0.044891, -0.267341, 0.253324, -0.157912, -0.064076, -0.347897, 0.27711, -0.388823, -0.450251, 0.2052, 0.032307, 0.151838, 0.15225, 0.160407, 0.315522, 0.113023, 0.109476, 0.13959, 0.132388, 0.124291, 0.12185, 0.128583, 0.13193, 0.141513]"
O1c2c(O)c(C)c(OC)cc2CCc2c1cccc2O,"[-0.23205, 0.05854, 0.179007, -0.461139, -0.096442, -0.345767, 0.208934, -0.200177, -0.128914, -0.335604, 0.035284, -0.136622, -0.135104, -0.108927, 0.222854, -0.248448, -0.057492, -0.278665, 0.283405, -0.502842, 0.385532, 0.116712, 0.109838, 0.127662, 0.095479, 0.105099, 0.095812, 0.11623, 0.086135, 0.088923, 0.091196, 0.093656, 0.130879, 0.106793, 0.123207, 0.407014]"
COc1ccccc1-n1c(N)c(C#N)c2c(c1=O)COC(C(C)C)C2,"[-0.129002, -0.201361, 0.1867, -0.2302, -0.05943, -0.123943, -0.12223, 0.066042, -0.203573, 0.411978, -0.64535, -0.242167, 0.300691, -0.48953, 0.138956, -0.206499, 0.482865, -0.529785, 0.057941, -0.288836, 0.178034, 0.064508, -0.360225, -0.36219, -0.252412, 0.114288, 0.103387, 0.098119, 0.126336, 0.111552, 0.110988, 0.133717, 0.344912, 0.350448, 0.054749, 0.082691, 0.031508, 0.051876, 0.107076, 0.105749, 0.098958, 0.106094, 0.097925, 0.103375, 0.114799, 0.110472]"
N#CCCN(Cn1nnc2ccccc12)c1ccccc1,"[-0.479395, 0.339682, -0.197696, -0.020183, -0.198534, 0.038428, 0.016124, -0.08516, -0.262232, 0.10193, -0.12841, -0.101513, -0.065119, -0.171896, 0.068155, 0.178957, -0.196752, -0.079969, -0.133215, -0.069806, -0.197034, 0.129474, 0.134936, 0.079528, 0.085055, 0.110757, 0.10015, 0.129667, 0.112177, 0.113306, 0.12116, 0.117166, 0.105579, 0.102898, 0.108003, 0.093785]"
O=C(OCC)C(C(=O)NO)(Cc1ccccc1)C,"[-0.526769, 0.573033, -0.265435, 0.12232, -0.368387, -0.047715, 0.48971, -0.521785, -0.238502, -0.391596, -0.20981, 0.113348, -0.151986, -0.096713, -0.110354, -0.095133, -0.150315, -0.375654, 0.071188, 0.06826, 0.116966, 0.116815, 0.117034, 0.291748, 0.379737, 0.109674, 0.092063, 0.103997, 0.102693, 0.102292, 0.104192, 0.115017, 0.1163, 0.121171, 0.122597]"
O=c1cc[nH]c(C2NCCc3ccc4c(c32)CCO4)c1,"[-0.579242, 0.464794, -0.319188, 0.091146, -0.268666, 0.204798, 0.065464, -0.449614, 0.022284, -0.193571, 0.038948, -0.140365, -0.221394, 0.214801, -0.059263, -0.038614, -0.186929, 0.077555, -0.266588, -0.347353, 0.138871, 0.110109, 0.289331, 0.080465, 0.257513, 0.063816, 0.069599, 0.090722, 0.081781, 0.109504, 0.129015, 0.0961, 0.095212, 0.071166, 0.07016, 0.137635]"
CCN(CC)CCNc1c(C)nc(C#N)c(N)[n+]1[O-],"[-0.353019, 0.022326, -0.206453, 0.012868, -0.35285, -0.068783, -0.003897, -0.362679, 0.17196, 0.187311, -0.381267, -0.345527, 0.005734, 0.273497, -0.440794, 0.27827, -0.618825, 0.190038, -0.528241, 0.106215, 0.108012, 0.102399, 0.063763, 0.040103, 0.040946, 0.063454, 0.107086, 0.104314, 0.103304, 0.0589, 0.069609, 0.07629, 0.077938, 0.29387, 0.123402, 0.130053, 0.138754, 0.348381, 0.363538]"
Clc1cc2c(n3c(n(C)c2=O)c(COCC)nc3)cc1,"[-0.122862, 0.140802, -0.131925, -0.103861, 0.172619, -0.070824, 0.136887, -0.088009, -0.214524, 0.465711, -0.531061, 0.012634, 0.029957, -0.302871, 0.116336, -0.376726, -0.40863, 0.077675, -0.155446, -0.113349, 0.138413, 0.118442, 0.115925, 0.128359, 0.072518, 0.06951, 0.057007, 0.038374, 0.113649, 0.116221, 0.107111, 0.122317, 0.134562, 0.135056]"
Nc1nonc1-c1noc(C(Cl)(Cl)Cl)n1,"[-0.629207, 0.350365, -0.335923, 0.088667, -0.159871, -0.00652, 0.311552, -0.212407, -0.051103, 0.295984, 0.223507, -0.068984, -0.068866, -0.050977, -0.38596, 0.371227, 0.328518]"
CC(C)(C)c1cnc(C(=O)NCc2cc(C(N)=O)no2)o1,"[-0.381002, 0.206478, -0.380587, -0.381789, 0.176135, -0.118808, -0.352171, 0.231196, 0.469569, -0.546541, -0.390122, -0.042949, 0.219904, -0.292021, 0.068856, 0.590941, -0.693164, -0.556377, -0.217132, -0.054363, -0.163852, 0.121174, 0.111967, 0.112311, 0.118576, 0.118083, 0.112208, 0.117659, 0.114186, 0.118259, 0.148239, 0.317573, 0.102254, 0.099654, 0.18443, 0.344771, 0.366457]"
O=C(NN/C=C/c1ccccc1)c1noc(/C=C\c2occc2)c1,"[-0.524388, 0.499216, -0.308729, -0.216223, 0.018253, -0.246386, 0.118825, -0.156002, -0.093842, -0.117726, -0.094768, -0.159252, 0.066839, -0.229169, -0.028074, 0.244799, -0.182029, -0.127837, 0.198597, -0.165211, 0.039889, -0.20772, -0.205428, -0.28163, 0.296993, 0.267334, 0.108421, 0.122816, 0.103699, 0.102379, 0.099353, 0.102309, 0.108213, 0.133299, 0.129363, 0.115116, 0.146437, 0.148564, 0.1737]"
Nc1cc(C(F)(F)F)ccc1NS(N)(=O)=O,"[-0.667527, 0.206651, -0.207558, -0.149039, 0.772846, -0.257119, -0.268061, -0.260351, -0.115182, -0.181368, 0.16391, -0.560236, 1.358724, -0.815271, -0.574034, -0.607234, 0.33121, 0.321052, 0.137331, 0.121479, 0.133098, 0.331578, 0.391491, 0.39361]"
CC(OC(=O)C(C)S(=O)(=O)c1ccc(F)cc1)c1ccccn1,"[-0.399794, 0.193164, -0.322857, 0.602973, -0.492544, -0.227978, -0.3322, 1.051556, -0.576346, -0.569155, -0.13236, -0.033984, -0.205852, 0.32952, -0.159446, -0.214241, -0.043723, 0.194897, -0.172645, -0.036332, -0.150651, 0.098194, -0.380666, 0.134755, 0.125547, 0.128281, 0.067489, 0.143095, 0.128411, 0.135638, 0.128028, 0.125214, 0.149079, 0.147464, 0.126141, 0.122932, 0.11263, 0.118501, 0.087265]"
O=C(Cc1ncon1)Nc1cc(C(F)(F)F)ccc1Cl,"[-0.552369, 0.594983, -0.334688, 0.361378, -0.443198, 0.240889, -0.055688, -0.258085, -0.45513, 0.167064, -0.146983, -0.126077, 0.762466, -0.253513, -0.244966, -0.254989, -0.068566, -0.128972, 0.072734, -0.06839, 0.171203, 0.135392, 0.140771, 0.335569, 0.142415, 0.130211, 0.136536]"
Cc1cc(C2CN3CCCCC3CN2)c(C)n1C1CC1,"[-0.379147, 0.158854, -0.341818, -0.102834, 0.13204, -0.094415, -0.248992, -0.017817, -0.145439, -0.114425, -0.183267, 0.093532, -0.035705, -0.438702, 0.096976, -0.371437, -0.087647, 0.097492, -0.247999, -0.254659, 0.115734, 0.109757, 0.127868, 0.125506, 0.048711, 0.073281, 0.043811, 0.044463, 0.053326, 0.075006, 0.071237, 0.062252, 0.063764, 0.07369, 0.078825, 0.030933, 0.069619, 0.071921, 0.239976, 0.121231, 0.118555, 0.108402, 0.067019, 0.117666, 0.125828, 0.12789, 0.119135]"
O1[C@H](CO)[C@@H](O)[C@@H]2OC[C@H](O)C[C@H]2[C@H]1OC1CCCCC1,"[-0.364579, 0.098685, 0.072718, -0.567721, 0.117609, -0.540361, 0.105462, -0.313662, -0.009493, 0.224403, -0.58181, -0.202589, -0.119755, 0.332128, -0.349228, 0.201041, -0.188168, -0.121816, -0.122984, -0.118023, -0.194231, 0.052854, 0.044783, 0.072478, 0.362322, 0.053452, 0.385264, 0.054522, 0.054365, 0.07315, 0.033612, 0.382838, 0.089137, 0.100956, 0.084672, 0.034309, 0.039713, 0.085638, 0.079812, 0.068229, 0.067679, 0.063525, 0.066618, 0.066749, 0.066481, 0.083495, 0.075724]"
NCC(Cc1ccco1)c1nnc(COc2ccccc2)o1,"[-0.688573, 0.045117, -0.095199, -0.222487, 0.211001, -0.257061, -0.189658, 0.012709, -0.167632, 0.348292, -0.300453, -0.308454, 0.345159, -0.028553, -0.227858, 0.262124, -0.246611, -0.065294, -0.141729, -0.07325, -0.210805, -0.222894, 0.286904, 0.283055, 0.077028, 0.070545, 0.103, 0.113278, 0.117239, 0.152803, 0.138856, 0.117052, 0.108621, 0.103859, 0.12178, 0.104187, 0.10413, 0.105609, 0.114167]"
Cc1cc(C)nc(-n2[nH]c(-c3ccccc3)c(Cl)c2=O)n1,"[-0.408442, 0.381362, -0.347026, 0.388994, -0.406301, -0.503897, 0.480983, -0.102553, -0.254312, 0.150428, 0.0383, -0.124456, -0.087532, -0.087893, -0.088848, -0.118086, -0.146426, -0.048208, 0.449577, -0.50666, -0.45713, 0.133009, 0.138418, 0.134834, 0.138957, 0.135109, 0.130699, 0.134109, 0.297685, 0.112293, 0.11289, 0.108467, 0.108253, 0.113403]"
CC(c1ccco1)N(C)CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,"[-0.375071, 0.08788, 0.161215, -0.249442, -0.205969, 0.002134, -0.148777, -0.178867, -0.229962, -0.16166, 0.473321, -0.482829, -0.440414, 0.465444, -0.618526, -0.248481, 0.103205, -0.260321, -0.229375, 0.658301, -0.569266, -0.498092, 0.574748, -0.547086, 0.114227, 0.116503, 0.111735, 0.066261, 0.149079, 0.139295, 0.11265, 0.098737, 0.104068, 0.074207, 0.085052, 0.105999, 0.346041, 0.348604, 0.081817, 0.130023, 0.124653, 0.135612, 0.12953, 0.343799]"
S1(=O)(=O)N=C(N)c2nc(-c3ccccc3)c(OCC)nc2N1C,"[1.254907, -0.553095, -0.556666, -0.625542, 0.489867, -0.615587, -0.075607, -0.276496, 0.058126, 0.041275, -0.129637, -0.098204, -0.098775, -0.097631, -0.123139, 0.366533, -0.21923, 0.11849, -0.365651, -0.453781, 0.3297, -0.2501, -0.198355, 0.356209, 0.336584, 0.109136, 0.10619, 0.104386, 0.105558, 0.105877, 0.069879, 0.071165, 0.118395, 0.117905, 0.118195, 0.125602, 0.121812, 0.111706]"
O(/C(O)=C1\C(C)=NC(C)=C(C#N)C1c1cnccc1)C,"[-0.210293, 0.468297, -0.498661, -0.28279, 0.373644, -0.416235, -0.471363, 0.290443, -0.407355, -0.137254, 0.288175, -0.480056, 0.005753, 0.019474, 0.042303, -0.348708, 0.082155, -0.136698, -0.088031, -0.141449, 0.426496, 0.135995, 0.123201, 0.134068, 0.130469, 0.137154, 0.139509, 0.080755, 0.088715, 0.082544, 0.116901, 0.113256, 0.112089, 0.102004, 0.125491]"
O=C(N1CC(=O)N(C2CCCCC2)C(=O)C1)c1[nH]c2c(cccc2)c1,"[-0.533582, 0.44296, -0.125826, -0.180062, 0.520442, -0.501739, -0.269082, 0.150821, -0.188455, -0.10826, -0.127153, -0.115987, -0.185475, 0.524776, -0.484166, -0.174106, 0.065877, -0.304129, 0.178629, 0.018379, -0.134224, -0.131966, -0.095279, -0.203454, -0.270635, 0.125039, 0.127651, 0.065905, 0.0851, 0.075152, 0.070162, 0.067847, 0.066539, 0.067188, 0.068391, 0.064374, 0.08556, 0.08039, 0.143481, 0.124877, 0.323931, 0.115471, 0.104091, 0.103156, 0.124441, 0.142947]"
CC(=O)OC(O)C(O)(OC(C)=O)C1OC(=O)C(O)C1=O,"[-0.494727, 0.707118, -0.564619, -0.332152, 0.318617, -0.5504, 0.405992, -0.562614, -0.374778, 0.711666, -0.503428, -0.512846, -0.038227, -0.249955, 0.564528, -0.477795, 0.002406, -0.487697, 0.390732, -0.403286, 0.168167, 0.155447, 0.163246, 0.055271, 0.395159, 0.401318, 0.165097, 0.165051, 0.155495, 0.124292, 0.108044, 0.394879]"
SC1=N/C(=C\c2ccc(C#N)cc2)C(=O)N1CCCn1cncc1,"[-0.133509, 0.323752, -0.47731, 0.086819, -0.142301, 0.129849, -0.11488, -0.105694, 0.048911, 0.272573, -0.444893, -0.107192, -0.129506, 0.456619, -0.483862, -0.194739, -0.002385, -0.180991, -0.030539, 0.021429, 0.071499, -0.417319, -0.048766, -0.142646, 0.199351, 0.128536, 0.122202, 0.128747, 0.128435, 0.125205, 0.086235, 0.095078, 0.080342, 0.099829, 0.095495, 0.088972, 0.118759, 0.117164, 0.130734]"
NCC(C(=O)O)c1ccc(Br)s1,"[-0.690113, 0.047078, -0.16165, 0.667875, -0.544656, -0.543171, 0.021643, -0.15683, -0.16027, 0.005398, -0.061313, 0.048795, 0.28447, 0.288154, 0.076347, 0.045031, 0.127538, 0.426267, 0.136415, 0.14299]"
CC1CCCCC1(NC1CCCCCC1)C(N)=O,"[-0.365118, 0.028603, -0.155567, -0.122739, -0.117437, -0.182186, 0.100265, -0.501587, 0.155374, -0.189667, -0.105474, -0.124921, -0.126721, -0.109932, -0.17144, 0.563322, -0.693148, -0.566072, 0.110919, 0.106559, 0.099961, 0.0602, 0.057127, 0.076298, 0.065255, 0.062009, 0.072872, 0.070392, 0.087301, 0.079033, 0.240367, 0.038508, 0.061439, 0.073386, 0.064097, 0.069521, 0.057422, 0.062085, 0.065945, 0.056744, 0.060115, 0.068781, 0.072297, 0.067715, 0.349266, 0.328835]"
CCOC(=O)c1cc(C(=O)n2cc(Br)cn2)nn1C,"[-0.364232, 0.119832, -0.28099, 0.555606, -0.513115, -0.047459, -0.189528, 0.021964, 0.469675, -0.446724, 0.067621, -0.097467, -0.001501, -0.076423, -0.014538, -0.26025, -0.261821, 0.23975, -0.257823, 0.120405, 0.116346, 0.115753, 0.071171, 0.071827, 0.16822, 0.133978, 0.142439, 0.130577, 0.13029, 0.136417]"
S(=O)(=O)(NN1C(=O)c2c(cccc2)NC1C)C,"[1.24412, -0.587326, -0.574304, -0.461742, -0.132807, 0.467501, -0.515952, -0.162219, 0.240336, -0.2083, -0.055137, -0.139917, -0.067685, -0.447722, 0.271016, -0.413295, -0.526804, 0.30598, 0.125083, 0.107769, 0.107412, 0.114517, 0.303953, 0.069948, 0.121136, 0.125337, 0.128913, 0.191038, 0.182632, 0.186521]"
C=CCN(CC=C)C(=N)Nc1ccccc1Cl,"[-0.343417, -0.03355, -0.02735, -0.226264, -0.015491, -0.050265, -0.337982, 0.531215, -0.786616, -0.443754, 0.185708, -0.181229, -0.0905, -0.097085, -0.151615, 0.074846, -0.110581, 0.133991, 0.132256, 0.096492, 0.065156, 0.085666, 0.081382, 0.081502, 0.09385, 0.130137, 0.132914, 0.310447, 0.296211, 0.125283, 0.103497, 0.109279, 0.125867]"
O=C(OCC)[C@]1([C@H]2[C@H](C(=O)OC)C2)N2O[C@]2(c2ccccc2)CC1,"[-0.50799, 0.555373, -0.266207, 0.118645, -0.361551, 0.069187, -0.063663, -0.189316, 0.610723, -0.54418, -0.247734, -0.130152, -0.235337, -0.172535, -0.244938, 0.291299, 0.004736, -0.126831, -0.092319, -0.099106, -0.092638, -0.123952, -0.218884, -0.184072, 0.066437, 0.068116, 0.113408, 0.118027, 0.115562, 0.100276, 0.124382, 0.101209, 0.110088, 0.104198, 0.127891, 0.130185, 0.11819, 0.107784, 0.106183, 0.107679, 0.108316, 0.103726, 0.118378, 0.101797, 0.099611]"
O=C(OC(/C=C/C=N/c1ccc(OC)cc1)=C\COC(=O)C)C,"[-0.540788, 0.706745, -0.317881, 0.260598, -0.165887, -0.110918, 0.12749, -0.353063, 0.177902, -0.151777, -0.209195, 0.255454, -0.214329, -0.132045, -0.232588, -0.138502, -0.248482, 0.088394, -0.302588, 0.681589, -0.544926, -0.500616, -0.506889, 0.129763, 0.11755, 0.078175, 0.113465, 0.133118, 0.094984, 0.096424, 0.110238, 0.121578, 0.121295, 0.135302, 0.080097, 0.078357, 0.151775, 0.158548, 0.165549, 0.174717, 0.15503, 0.15634]"
CS(=O)(=O)N=c1sccn1S(C)(=O)=O,"[-0.527662, 1.30875, -0.619866, -0.615239, -0.614273, 0.364658, 0.066936, -0.232474, 0.007722, -0.249787, 1.259939, -0.528487, -0.574621, -0.553581, 0.187147, 0.200302, 0.191148, 0.179896, 0.14581, 0.190467, 0.2122, 0.201014]"
C=C(COC(C)=O)c1cc2cc(C(C)=O)c(O)cc2o1,"[-0.342513, 0.037069, 0.040117, -0.283097, 0.686273, -0.498622, -0.561107, 0.176163, -0.270493, -0.02087, -0.095532, -0.18665, 0.536504, -0.461138, -0.511118, 0.326881, -0.473915, -0.36487, 0.257494, -0.194893, 0.14321, 0.141257, 0.084721, 0.085123, 0.153131, 0.158649, 0.162521, 0.160052, 0.1256, 0.136032, 0.132985, 0.150088, 0.412053, 0.158894]"
COc1cccc(C(=O)c2c(C(C)C)coc2N)c1,"[-0.132218, -0.216329, 0.268781, -0.251727, -0.053317, -0.164061, 0.025739, 0.429801, -0.523546, -0.340424, 0.005481, 0.107444, -0.354456, -0.358069, -0.087788, -0.20335, 0.478419, -0.646384, -0.244092, 0.096149, 0.095105, 0.109106, 0.119991, 0.106475, 0.111568, 0.049438, 0.096163, 0.099873, 0.10308, 0.099561, 0.105988, 0.105459, 0.119907, 0.34908, 0.359539, 0.133615]"
Cn1c(-c2ccccc2)cnc1C(=O)Nc1ccccc1,"[-0.221676, 0.046519, 0.055627, 0.043732, -0.133941, -0.090234, -0.097067, -0.091186, -0.132314, -0.07812, -0.401403, 0.091754, 0.482983, -0.511268, -0.395258, 0.25006, -0.209236, -0.080911, -0.131904, -0.077434, -0.199819, 0.122963, 0.115175, 0.119872, 0.110473, 0.107662, 0.106487, 0.10841, 0.110474, 0.12553, 0.298032, 0.123586, 0.103035, 0.103321, 0.103076, 0.123001]"
COC(C(=O)CN(C)C)(c1ccccc1)c1ccccc1,"[-0.128971, -0.257128, 0.098029, 0.395295, -0.408703, -0.167703, -0.110983, -0.229418, -0.22961, 0.016748, -0.118135, -0.092341, -0.096744, -0.09256, -0.120457, 0.015803, -0.126734, -0.092085, -0.103022, -0.092923, -0.122907, 0.082797, 0.104532, 0.080002, 0.112596, 0.075021, 0.073977, 0.101118, 0.102875, 0.076712, 0.100844, 0.101524, 0.101503, 0.104437, 0.10511, 0.107648, 0.104938, 0.099325, 0.104592, 0.1043, 0.106207, 0.114491]"
Fc1c(C2=CC(N(CC)CC)=NCCN2)cccc1,"[-0.152635, 0.259025, -0.097344, 0.247908, -0.406094, 0.367207, -0.248857, 0.032768, -0.357659, 0.032013, -0.355492, -0.480844, 0.012657, -0.001612, -0.363599, -0.100025, -0.124421, -0.064269, -0.230543, 0.118413, 0.065314, 0.058944, 0.109099, 0.106495, 0.106023, 0.065563, 0.042918, 0.109408, 0.098604, 0.104588, 0.067864, 0.05707, 0.079018, 0.072238, 0.289086, 0.117179, 0.110863, 0.111299, 0.14183]"
CCC1(CC)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21,"[-0.321533, -0.127846, 0.144732, -0.127499, -0.330398, -0.221633, 0.093911, -0.159226, -0.085384, -0.119361, -0.10747, -0.018526, 0.230778, -0.525633, 0.541954, -0.4279, 0.045845, -0.21115, 0.13139, -0.563991, -0.462584, 0.538993, -0.567634, -0.253832, 0.101087, 0.105008, 0.098237, 0.076011, 0.064864, 0.072348, 0.077912, 0.09636, 0.101539, 0.095273, 0.096343, 0.090597, 0.110045, 0.102637, 0.105351, 0.104661, 0.29703, 0.072499, 0.058126, 0.086085, 0.083956, 0.041389, 0.062354, 0.372465, 0.331821]"
CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCC,"[-0.327147, -0.066773, -0.188643, 0.127095, -0.234939, 0.126153, -0.382322, 0.095605, -0.185944, -0.067281, -0.280485, 0.335176, -0.508911, -0.281368, 0.009516, -0.358095, -0.062401, -0.216094, -0.029096, -0.102053, -0.320529, 0.097312, 0.099354, 0.093889, 0.060482, 0.062639, 0.071002, 0.072421, 0.041522, 0.084469, 0.075185, 0.113422, 0.104785, 0.106643, 0.09981, 0.102925, 0.122935, 0.395837, 0.127392, 0.051315, 0.09833, 0.100286, 0.101948, 0.070018, 0.051909, 0.066886, 0.03667, 0.0631, 0.067085, 0.093518, 0.091545, 0.093902]"
Cc1ccn(N2CCc3ccccc32)c(=O)c1C#Cc1cccnc1,"[-0.373103, 0.194087, -0.269774, 0.024521, -0.014152, -0.081468, -0.044055, -0.175918, 0.042166, -0.143599, -0.118832, -0.091732, -0.176633, 0.08518, 0.4358, -0.534191, -0.103095, -0.069221, -0.141536, 0.08909, -0.079808, -0.144988, 0.088435, -0.341096, 0.056668, 0.134957, 0.130279, 0.122478, 0.136207, 0.114939, 0.090861, 0.078712, 0.101477, 0.096012, 0.113443, 0.104217, 0.108727, 0.121989, 0.128238, 0.124217, 0.087649, 0.092854]"
Cc1sc(C)c(-c2c(C)sc(C)c2C(=O)O)c1C(=O)O,"[-0.363119, 0.11679, -0.000112, 0.051001, -0.351105, 0.000574, 0.002076, 0.050751, -0.35137, 0.001332, 0.118891, -0.361692, -0.203448, 0.658588, -0.557927, -0.534967, -0.199253, 0.659274, -0.55947, -0.533432, 0.130805, 0.132561, 0.125208, 0.121379, 0.129081, 0.127823, 0.128427, 0.12952, 0.121774, 0.123537, 0.130458, 0.132595, 0.412539, 0.410911]"
O=C(NCC1(c2c3c([nH]c2)ccc(OC)c3)CCC1)CC,"[-0.586004, 0.570177, -0.430963, -0.043333, 0.118087, -0.102079, -0.014047, 0.145116, -0.299773, -0.051147, -0.171933, -0.245771, 0.241089, -0.223207, -0.130347, -0.265722, -0.192066, -0.126995, -0.18713, -0.214881, -0.304672, 0.29795, 0.072585, 0.075951, 0.3109, 0.111623, 0.122535, 0.11648, 0.106229, 0.092016, 0.092345, 0.119102, 0.079729, 0.082254, 0.074857, 0.076762, 0.086519, 0.077734, 0.116109, 0.090784, 0.104534, 0.105111, 0.103491]"
Nc1ccc(C(=O)Cc2ccccc2Br)o1,"[-0.677735, 0.472983, -0.361287, -0.130074, 0.02366, 0.400036, -0.498761, -0.281375, 0.079672, -0.131148, -0.092972, -0.084982, -0.140363, 0.052033, -0.12437, -0.207615, 0.356011, 0.356243, 0.162019, 0.136141, 0.129595, 0.106601, 0.11705, 0.109252, 0.109646, 0.119741]"
CCC(O)=c1n(C)c2cccc3cccc(c23)n1C,"[-0.319279, -0.154337, 0.155474, -0.471909, 0.046101, -0.111372, -0.19854, 0.164661, -0.241009, -0.075536, -0.200039, 0.099645, -0.181902, -0.084167, -0.212006, 0.163706, -0.108839, -0.179734, -0.213307, 0.114116, 0.110447, 0.0916, 0.08197, 0.097566, 0.383546, 0.095796, 0.111334, 0.093562, 0.11269, 0.103405, 0.103871, 0.107203, 0.103387, 0.118794, 0.089298, 0.102451, 0.101354]"
Cc1nn(-c2ccccc2)c(Cn2nnc(-c3ccsc3)n2)c1C#N,"[-0.389118, 0.247748, -0.345597, 0.108907, 0.137456, -0.153758, -0.077909, -0.095513, -0.070419, -0.161407, 0.095111, -0.113319, 0.236794, -0.110848, -0.272462, 0.262254, 0.014247, -0.13431, -0.189479, 0.132582, -0.207058, -0.317165, -0.173738, 0.307748, -0.451786, 0.142647, 0.139146, 0.139413, 0.126094, 0.11429, 0.110978, 0.112679, 0.105908, 0.144899, 0.130868, 0.132554, 0.159067, 0.162497]"
S1[C@@H](n2c(=O)[nH]c(=O)c(C)c2)C=C(F)[C@H]1CO,"[-0.163461, 0.142746, -0.16091, 0.639675, -0.578486, -0.480187, 0.546204, -0.538665, -0.076329, -0.342381, 0.011818, -0.319865, 0.282286, -0.133492, -0.120614, 0.096235, -0.528757, 0.108092, 0.346935, 0.122154, 0.12424, 0.123345, 0.10749, 0.168387, 0.12291, 0.079118, 0.049402, 0.372112]"
COc1ccccc1-c1nc([C@H]2SC[C@@H](C(=O)O)N2C)cs1,"[-0.126005, -0.207488, 0.235972, -0.237082, -0.055245, -0.136114, -0.092723, -0.082216, 0.185336, -0.387574, 0.182956, 0.063788, -0.192592, -0.188522, 0.006899, 0.655227, -0.543989, -0.547463, -0.17587, -0.229447, -0.250978, 0.069629, 0.098921, 0.11257, 0.098092, 0.11865, 0.105094, 0.106752, 0.116936, 0.078913, 0.106898, 0.119139, 0.087792, 0.43336, 0.106541, 0.110094, 0.093915, 0.159834]"
CN(C)C(=O)Cn1c(C2CC2)c(CN2CCOCC2)c2cccnc12,"[-0.224152, -0.099562, -0.215018, 0.478308, -0.545157, -0.143137, -0.098656, 0.099459, -0.050376, -0.232527, -0.217255, -0.099002, -0.036103, -0.186861, -0.080357, 0.042164, -0.30328, 0.04707, -0.078156, -0.065014, -0.061735, -0.198685, 0.08457, -0.413804, 0.261915, 0.103245, 0.121888, 0.104627, 0.118336, 0.101813, 0.100609, 0.104544, 0.111777, 0.098963, 0.113379, 0.117487, 0.105743, 0.114029, 0.054681, 0.074357, 0.051949, 0.078817, 0.048038, 0.071765, 0.049127, 0.069731, 0.075757, 0.051376, 0.101795, 0.11296, 0.078556]"
N#Cc1c(N2CCc3ccccc32)[nH]c(=O)[nH]c1=O,"[-0.467249, 0.318136, -0.324448, 0.379626, -0.157144, -0.004883, -0.176436, 0.042098, -0.133024, -0.109108, -0.083722, -0.191503, 0.125404, -0.439016, 0.71076, -0.58519, -0.492695, 0.572785, -0.540707, 0.093965, 0.087247, 0.103839, 0.11074, 0.117334, 0.106582, 0.113909, 0.123916, 0.333273, 0.365511]"
CC1(S(=O)(=O)c2ccccc2)C=CC2(CC1)OCCO2,"[-0.380649, 0.058513, 1.01235, -0.586955, -0.586198, -0.099391, -0.079307, -0.092779, -0.063742, -0.092643, -0.07781, -0.105814, -0.217192, 0.461168, -0.236474, -0.165967, -0.350752, 0.041653, 0.040487, -0.338487, 0.128996, 0.131422, 0.116378, 0.122354, 0.115753, 0.108031, 0.116049, 0.123507, 0.113949, 0.130158, 0.110052, 0.100095, 0.085681, 0.093498, 0.064393, 0.066542, 0.073708, 0.059425]"
C#CCC(C(=O)Nc1c(C)cccc1C)N(CC)CC,"[-0.401393, 0.05159, -0.142841, -0.000684, 0.520724, -0.567215, -0.419559, 0.083225, 0.099564, -0.367652, -0.167766, -0.089724, -0.163136, 0.090028, -0.366956, -0.233053, 0.02317, -0.360614, 0.013746, -0.347618, 0.244933, 0.121772, 0.112666, 0.052656, 0.311087, 0.12016, 0.115235, 0.122244, 0.107666, 0.10368, 0.107935, 0.115463, 0.116303, 0.12243, 0.065775, 0.060601, 0.103846, 0.09959, 0.115251, 0.03526, 0.073056, 0.109677, 0.099947, 0.108933]"
CCCNC1(C(F)(F)F)N=CNc2ccnc(C)c21,"[-0.328967, -0.093817, 0.024859, -0.450345, 0.204132, 0.677371, -0.225395, -0.244163, -0.234512, -0.483992, 0.264832, -0.354562, 0.259631, -0.272591, 0.123446, -0.411153, 0.315183, -0.417686, -0.195298, 0.097869, 0.101294, 0.099585, 0.072897, 0.072849, 0.06592, 0.045246, 0.260285, 0.101057, 0.324146, 0.135803, 0.086188, 0.114602, 0.127837, 0.137452]"
O=C(O)c1cn2c3c(c(Cl)c(F)cc3c1=O)S(=O)(=O)CC2,"[-0.544695, 0.671766, -0.581484, -0.272545, 0.072485, -0.021247, 0.147895, -0.217404, 0.05965, -0.023134, 0.239179, -0.128296, -0.161609, -0.065869, 0.407458, -0.484102, 1.107653, -0.574233, -0.581595, -0.328753, -0.018471, 0.429544, 0.128348, 0.160702, 0.16582, 0.181909, 0.12497, 0.106055]"
Cc1nnc(C)n1NC(=O)c1ccccc1NC(=O)c1ccccc1,"[-0.411793, 0.307154, -0.335547, -0.326937, 0.29155, -0.410874, -0.003256, -0.337061, 0.52236, -0.49397, -0.159542, -0.095662, -0.118119, -0.058495, -0.181944, 0.230921, -0.423242, 0.556709, -0.533189, -0.038853, -0.111733, -0.089889, -0.089614, -0.085234, -0.10858, 0.145547, 0.139012, 0.15733, 0.139339, 0.141765, 0.161052, 0.313294, 0.112351, 0.112321, 0.11055, 0.113006, 0.297178, 0.118268, 0.110363, 0.107984, 0.110319, 0.115157]"
CCCn1c(=NC(C)=O)n(CC(=O)OCC)c2ccccc12,"[-0.324246, -0.098415, -0.030326, -0.11304, 0.439078, -0.619616, 0.670184, -0.481498, -0.564647, -0.141847, -0.164885, 0.591393, -0.511649, -0.295492, 0.12706, -0.363505, 0.097213, -0.174517, -0.106061, -0.109756, -0.175545, 0.092062, 0.105852, 0.100242, 0.102991, 0.070129, 0.077368, 0.098296, 0.079093, 0.133841, 0.145967, 0.14049, 0.132223, 0.134604, 0.063468, 0.066396, 0.117504, 0.115512, 0.115063, 0.123109, 0.105527, 0.10777, 0.122611]"
O=C1[C@]2(C)[C@H]([C@@H]3[C@H](O)C[C@@H]4[C@@](C)([C@H]3CC2)CC[C@H](O)C4)CC1,"[-0.489445, 0.473604, 0.037526, -0.363025, -0.037928, -0.086408, 0.237346, -0.559497, -0.247419, 0.000312, 0.123076, -0.380496, -0.045863, -0.150517, -0.165789, -0.174499, -0.204755, 0.258872, -0.599057, -0.244772, -0.157803, -0.271889, 0.119161, 0.114304, 0.114394, 0.066296, 0.063739, 0.013864, 0.369667, 0.081576, 0.094687, 0.048451, 0.104176, 0.110772, 0.105379, 0.053886, 0.069549, 0.076102, 0.074933, 0.078277, 0.07508, 0.074979, 0.080856, 0.079332, 0.045008, 0.376541, 0.083404, 0.082393, 0.081923, 0.073724, 0.11554, 0.120433]"
O=C(N1N=C2C(C)=CC=CC2(C)CN1C)Nc1ccccc1,"[-0.535246, 0.591706, -0.011335, -0.264956, 0.115806, 0.100254, -0.372791, -0.16781, -0.111643, -0.155989, 0.119297, -0.373661, -0.105827, -0.069192, -0.262286, -0.436794, 0.259227, -0.197711, -0.078254, -0.130897, -0.081311, -0.210897, 0.118335, 0.120951, 0.121168, 0.108848, 0.106667, 0.104873, 0.116269, 0.115929, 0.116985, 0.100425, 0.077959, 0.114698, 0.10972, 0.099131, 0.285251, 0.13155, 0.103276, 0.104029, 0.102653, 0.121591]"
CC(C)Nc1nc(NC(C)C)nc(N2CC(=O)N=C2N)n1,"[-0.396748, 0.265441, -0.394977, -0.425069, 0.581339, -0.597304, 0.582458, -0.416906, 0.261899, -0.392093, -0.396571, -0.627662, 0.550015, -0.196802, -0.165983, 0.582874, -0.546011, -0.660808, 0.59423, -0.620753, -0.625572, 0.114203, 0.112425, 0.113272, 0.051317, 0.114121, 0.121236, 0.113838, 0.312113, 0.304948, 0.051396, 0.114105, 0.113583, 0.120191, 0.113488, 0.1148, 0.112682, 0.127407, 0.127261, 0.364105, 0.32851]"
Cc1ccc(C(C(N)=O)C(C(N)=O)c2ccccc2)cc1,"[-0.372526, 0.153413, -0.160543, -0.137165, 0.07275, -0.159731, 0.618152, -0.687446, -0.587651, -0.161003, 0.615433, -0.686189, -0.5853, 0.08532, -0.14261, -0.089499, -0.110594, -0.090444, -0.137395, -0.132763, -0.156542, 0.115534, 0.114787, 0.116276, 0.106628, 0.105074, 0.094759, 0.33936, 0.348353, 0.094329, 0.347516, 0.341038, 0.105364, 0.100727, 0.101161, 0.101005, 0.108024, 0.105866, 0.106532]"
CC(c1ccccc1)N1CCC2(CCCN2C(=O)c2ccccc2)C1=O,"[-0.3796, 0.147792, 0.048899, -0.1359, -0.094343, -0.112215, -0.090917, -0.153716, -0.204106, -0.024889, -0.214137, 0.137699, -0.178149, -0.129027, -0.014742, -0.213693, 0.476479, -0.529226, -0.024763, -0.119991, -0.091006, -0.103437, -0.09028, -0.117192, 0.44576, -0.526049, 0.112512, 0.120302, 0.119593, 0.055059, 0.105614, 0.10299, 0.100566, 0.102066, 0.107154, 0.074205, 0.064795, 0.105045, 0.091994, 0.092821, 0.089604, 0.087948, 0.077806, 0.06983, 0.065111, 0.11097, 0.106884, 0.106101, 0.107959, 0.113823]"
N#CC1=C(N)N(c2cc(C)ccc2)C(c2ccccc2)C1(C#N)C#N,"[-0.480666, 0.292066, -0.290953, 0.402445, -0.614269, -0.226495, 0.180866, -0.234254, 0.183148, -0.377212, -0.166928, -0.064901, -0.197594, 0.072483, 0.021714, -0.108078, -0.079713, -0.087288, -0.085439, -0.125599, 0.076692, 0.265725, -0.393809, 0.262644, -0.382573, 0.348655, 0.358192, 0.127459, 0.121219, 0.122944, 0.120945, 0.11023, 0.108211, 0.119977, 0.085271, 0.103905, 0.107677, 0.107292, 0.106378, 0.109634]"
CC1CCc2nc(CC(N)C(C)(C)C)sc2C1,"[-0.36628, 0.087434, -0.154872, -0.170574, 0.156404, -0.40953, 0.227474, -0.258144, 0.170554, -0.700689, 0.219853, -0.384228, -0.380592, -0.380924, -0.060964, -0.048416, -0.175701, 0.103768, 0.103571, 0.103583, 0.048953, 0.076375, 0.07629, 0.092172, 0.086187, 0.107236, 0.103037, 0.044853, 0.271591, 0.286596, 0.115667, 0.102458, 0.107441, 0.095611, 0.106304, 0.109482, 0.098963, 0.101685, 0.107782, 0.091317, 0.088271]"
CNC(C)(C(=O)OC)c1ccc(Cl)cc1Cl,"[-0.166683, -0.412039, 0.143935, -0.406961, 0.530049, -0.516316, -0.244506, -0.120136, -0.018928, -0.091781, -0.170035, 0.174233, -0.131722, -0.224019, 0.137229, -0.094444, 0.091643, 0.099054, 0.069263, 0.249278, 0.135203, 0.125428, 0.126132, 0.101185, 0.104806, 0.113634, 0.119945, 0.12952, 0.147034]"
Cn1c(CC(=O)O)cc(CO)c1C(=O)c1ccc(Cl)cc1,"[-0.237545, 0.050319, 0.161256, -0.332299, 0.709537, -0.562274, -0.547968, -0.307922, -0.02095, 0.095635, -0.541316, -0.087645, 0.383084, -0.474962, -0.021419, -0.106709, -0.150561, 0.16531, -0.135289, -0.150074, -0.080755, 0.113597, 0.11134, 0.134916, 0.143791, 0.148806, 0.42388, 0.148061, 0.082621, 0.036797, 0.340742, 0.117292, 0.136155, 0.131206, 0.123346]"
O=C1C(NCCN2CCOCC2)=C(Cl)C(=O)c2ncccc21,"[-0.421523, 0.393411, 0.096235, -0.259807, -0.019334, -0.058891, -0.194814, -0.07417, 0.043393, -0.294021, 0.048278, -0.080307, -0.111668, -0.075427, 0.333699, -0.445661, 0.13831, -0.317182, 0.120221, -0.136695, -0.026242, -0.102913, 0.283681, 0.08057, 0.071241, 0.065139, 0.083096, 0.065966, 0.081221, 0.069802, 0.043696, 0.040858, 0.064011, 0.081001, 0.068275, 0.094457, 0.128828, 0.123267]"
O=C(c1ccccc1)C1C(O)(c2ccccc2)CC[N+](CC)(C)C1,"[-0.435892, 0.438511, -0.038416, -0.094911, -0.085812, -0.071361, -0.08568, -0.103417, -0.193551, 0.300833, -0.545378, -0.015631, -0.138219, -0.07232, -0.091762, -0.077336, -0.132228, -0.258945, -0.050227, 0.173977, -0.015271, -0.361395, -0.263868, -0.086572, 0.11455, 0.111464, 0.110488, 0.11073, 0.105779, 0.0987, 0.387004, 0.105137, 0.107243, 0.1089, 0.104865, 0.100005, 0.102792, 0.133302, 0.112753, 0.112095, 0.111333, 0.103867, 0.147251, 0.12359, 0.122697, 0.145638, 0.150828, 0.141326, 0.113331, 0.1192]"
Cc1oc(NC(=O)C(C)NC(c2ccccc2)C(C)C)c(C#N)c1C,"[-0.392806, 0.19644, -0.230804, 0.374079, -0.446523, 0.510228, -0.472184, 0.071762, -0.371265, -0.442156, 0.069397, 0.03762, -0.152975, -0.095089, -0.105049, -0.080587, -0.116579, 0.084135, -0.356876, -0.364764, -0.204805, 0.332803, -0.485649, -0.014118, -0.334769, 0.13089, 0.143749, 0.129927, 0.3282, 0.07317, 0.11838, 0.113721, 0.124248, 0.24965, 0.05414, 0.097806, 0.095107, 0.097897, 0.102578, 0.101389, 0.052148, 0.101767, 0.101605, 0.093648, 0.099083, 0.106243, 0.104089, 0.124265, 0.123025, 0.123804]"
Cc1ccc(C)c(-c2csc(C(C)N3CCNCC3)n2)c1,"[-0.371186, 0.148931, -0.163956, -0.161548, 0.109471, -0.369366, -0.007141, 0.185384, -0.268054, 0.030276, 0.152233, 0.105177, -0.374022, -0.222811, -0.048897, -0.0048, -0.435956, -0.003725, -0.055207, -0.373089, -0.192816, 0.115337, 0.116942, 0.116214, 0.104828, 0.105819, 0.115006, 0.114197, 0.117203, 0.163208, 0.071186, 0.118015, 0.117415, 0.114693, 0.073844, 0.053951, 0.039521, 0.069717, 0.249102, 0.067478, 0.040379, 0.050078, 0.075987, 0.110984]"
COC(=O)C(NC(C)(C)CO)c1ccc(OC)cc1,"[-0.127118, -0.237746, 0.550958, -0.518657, -0.005273, -0.474686, 0.298964, -0.419621, -0.405913, 0.048727, -0.544283, 0.026254, -0.100868, -0.24637, 0.259897, -0.220019, -0.128672, -0.214828, -0.122528, 0.113686, 0.106145, 0.107159, 0.098511, 0.241792, 0.114594, 0.124792, 0.110289, 0.110289, 0.109836, 0.116924, 0.070137, 0.049606, 0.355516, 0.104423, 0.117725, 0.108625, 0.094906, 0.094172, 0.127729, 0.104925]"
O(c1ccc(C(C#Cc2c(N)nc(N)nc2C)(C)C)cc1)C,"[-0.221771, 0.254015, -0.216405, -0.119645, 0.026505, 0.235523, -0.138421, -0.122813, -0.185986, 0.467418, -0.65059, -0.605351, 0.61696, -0.692056, -0.57352, 0.353066, -0.396359, -0.380666, -0.379874, -0.109944, -0.241622, -0.12968, 0.126934, 0.100039, 0.345454, 0.337004, 0.350248, 0.357538, 0.132006, 0.128214, 0.132332, 0.111919, 0.115653, 0.116369, 0.114372, 0.11498, 0.11484, 0.101804, 0.115336, 0.093974, 0.108211, 0.093986]"
NC1(c2cccc(Br)c2)CCOCC1,"[-0.727545, 0.277492, 0.055627, -0.126155, -0.073496, -0.14783, 0.12155, -0.144656, -0.198499, -0.263109, 0.073614, -0.304425, 0.071221, -0.243913, 0.288534, 0.287833, 0.102577, 0.109879, 0.12243, 0.117336, 0.09433, 0.096152, 0.040732, 0.065086, 0.045956, 0.069645, 0.096477, 0.093157]"
Cc1cccc(Cc2sc(SCC(=O)O)nc2N)c1,"[-0.373681, 0.1656, -0.177086, -0.086893, -0.177994, 0.112588, -0.161662, -0.149967, 0.018616, 0.127726, -0.01018, -0.317133, 0.701941, -0.521066, -0.546828, -0.425531, 0.349741, -0.655984, -0.21558, 0.116819, 0.117156, 0.11775, 0.104181, 0.102118, 0.104276, 0.102195, 0.101081, 0.145149, 0.156328, 0.425846, 0.318375, 0.332515, 0.099581]"
Ic1c(=O)[nH]c(N)nc1-c1nccnc1,"[-0.047111, -0.242957, 0.563541, -0.551764, -0.456523, 0.627475, -0.687166, -0.542064, 0.236025, 0.147409, -0.301368, 0.057406, 0.049934, -0.276235, 0.028732, 0.353646, 0.366159, 0.361384, 0.103363, 0.100355, 0.109759]"
Clc1ccc(OC[C@H]2O[C@]3(c4cnccc4)N(C(=O)CC3)C2)cc1,"[-0.154117, 0.125852, -0.136907, -0.189182, 0.258639, -0.240162, -0.007292, 0.174198, -0.35895, 0.346482, -0.051577, 0.060657, -0.344618, 0.082954, -0.144876, -0.070654, -0.277457, 0.547978, -0.533087, -0.257794, -0.212806, -0.080812, -0.221381, -0.130958, 0.127199, 0.133875, 0.076481, 0.080375, 0.057332, 0.088545, 0.088127, 0.121002, 0.118977, 0.12733, 0.127848, 0.11546, 0.100579, 0.090006, 0.110783, 0.124051, 0.1279]"
S1C(=O)[C@]2(C)N(C(=O)[C@@H]1C)Cc1c(cccc1)C2,"[-0.10962, 0.350567, -0.403382, 0.187893, -0.404543, -0.228665, 0.48165, -0.518888, -0.044482, -0.343178, -0.047148, 0.027579, 0.070327, -0.148624, -0.104168, -0.102411, -0.146693, -0.235869, 0.130724, 0.141458, 0.132067, 0.112678, 0.125219, 0.121911, 0.12064, 0.081829, 0.104061, 0.109205, 0.104899, 0.102691, 0.112698, 0.109048, 0.110525]"
CCN(Cc1ccc(OC)c(OC)c1)S(N)(=O)=O,"[-0.363788, 0.045046, -0.324327, -0.046445, 0.078688, -0.148822, -0.220866, 0.137076, -0.188715, -0.132311, 0.159948, -0.203807, -0.131311, -0.260146, 1.293723, -0.805669, -0.608421, -0.597588, 0.106097, 0.114942, 0.116205, 0.073362, 0.067098, 0.098064, 0.070842, 0.110801, 0.120446, 0.109766, 0.094473, 0.097656, 0.095065, 0.091028, 0.092649, 0.127723, 0.365794, 0.365725]"
O=C(c1ccc[nH]c1=O)N1CCN(C2CC2)CC1Cc1ccccc1,"[-0.534198, 0.502303, -0.206937, -0.015693, -0.223163, 0.097779, -0.31297, 0.516777, -0.593943, -0.197529, -0.059693, -0.051318, -0.225652, 0.088296, -0.276784, -0.24928, -0.086665, 0.123167, -0.226516, 0.111218, -0.154609, -0.096752, -0.115771, -0.098678, -0.151207, 0.118694, 0.128988, 0.108494, 0.334503, 0.086393, 0.08598, 0.047963, 0.083239, 0.064569, 0.111579, 0.113649, 0.117042, 0.113428, 0.077514, 0.065373, 0.054865, 0.09983, 0.107262, 0.106531, 0.100276, 0.101835, 0.101974, 0.107834]"
O=C(O)C(O)(c1ccccc1)C(O)c1ccccc1,"[-0.539421, 0.604583, -0.511619, 0.109516, -0.536489, 0.023686, -0.139642, -0.086991, -0.102367, -0.091174, -0.122192, 0.153443, -0.542052, 0.034122, -0.128292, -0.094645, -0.106379, -0.089021, -0.138791, 0.42882, 0.394494, 0.105847, 0.103472, 0.102391, 0.104953, 0.10685, 0.071152, 0.371843, 0.105328, 0.102966, 0.100555, 0.100768, 0.104285]"
Nc1nc2cc(C(=O)O)ccn2c1Br,"[-0.65434, 0.362267, -0.530488, 0.296733, -0.181816, -0.05747, 0.64154, -0.561668, -0.552051, -0.172319, -0.003354, 0.023895, -0.083782, -0.044733, 0.348977, 0.340595, 0.150935, 0.429498, 0.136524, 0.111057]"
CC(C)(C)c1cc(NC(N)=O)n(Cc2ccccc2)n1,"[-0.380012, 0.221795, -0.376341, -0.372396, 0.165019, -0.393734, 0.270024, -0.474922, 0.754329, -0.756934, -0.598632, 0.04669, -0.083357, 0.070306, -0.162771, -0.089872, -0.104776, -0.08651, -0.130037, -0.381611, 0.108727, 0.110937, 0.11022, 0.107072, 0.107448, 0.110468, 0.103653, 0.106504, 0.103314, 0.159342, 0.282094, 0.355549, 0.347651, 0.088877, 0.117543, 0.108654, 0.105606, 0.107328, 0.109425, 0.113327]"
S1(=O)(=O)N=C(N(CC)CC)C(c2ccc(OC)cc2)=C1,"[1.215949, -0.565981, -0.56736, -0.607781, 0.339669, -0.128234, 0.02855, -0.353636, 0.029946, -0.36377, 0.029751, 0.036986, -0.10426, -0.202662, 0.263199, -0.212613, -0.135923, -0.234521, -0.103152, -0.316889, 0.067993, 0.085677, 0.115935, 0.121573, 0.105899, 0.07807, 0.067437, 0.105419, 0.114672, 0.105004, 0.116, 0.131246, 0.097025, 0.111659, 0.099201, 0.122724, 0.112595, 0.194606]"
CCOC(=O)C(N)c1cc(C(F)(F)F)nn1C,"[-0.366785, 0.123478, -0.278283, 0.557181, -0.522868, 0.043932, -0.672158, 0.080731, -0.28406, -0.05267, 0.766783, -0.257923, -0.24477, -0.254046, -0.304938, 0.210264, -0.245317, 0.119787, 0.116334, 0.117269, 0.070838, 0.07062, 0.083252, 0.29721, 0.28714, 0.164059, 0.135771, 0.116241, 0.122929]"
C#CCC(C)(C)COC(=O)c1cc(N2CCNC2=O)ccc1F,"[-0.422734, 0.065187, -0.166055, 0.208646, -0.386338, -0.385572, 0.001148, -0.25691, 0.587831, -0.539472, -0.170351, -0.183457, 0.18721, -0.209719, -0.036038, 0.023066, -0.4707, 0.620585, -0.595084, -0.132689, -0.212904, 0.278662, -0.146387, 0.248493, 0.107876, 0.107961, 0.116828, 0.110434, 0.108361, 0.116057, 0.108608, 0.110099, 0.077665, 0.077663, 0.117007, 0.089275, 0.085001, 0.074353, 0.070688, 0.333142, 0.136398, 0.146167]"
CC[C@H](CNCc1ccc(Cl)cc1)[C@@H]1C[C@H]1c1c[nH]cn1,"[-0.325753, -0.094965, -0.001257, -0.014503, -0.401676, -0.026923, 0.07604, -0.135106, -0.158786, 0.151275, -0.1547, -0.162197, -0.113691, -0.064359, -0.265512, -0.078819, 0.153723, -0.144315, -0.241634, 0.130903, -0.461207, 0.093813, 0.092898, 0.091974, 0.06292, 0.068386, 0.055784, 0.041274, 0.058097, 0.229865, 0.04884, 0.07657, 0.11272, 0.125383, 0.126611, 0.108925, 0.076836, 0.111465, 0.118854, 0.087221, 0.125054, 0.317656, 0.102313]"
Cc1ccc(-n2c(N3CCN(c4ccccc4)CC3)nc(C)c2O)cc1,"[-0.374311, 0.152708, -0.151082, -0.174709, 0.173116, -0.201151, 0.35542, -0.223487, -0.044372, -0.045745, -0.177082, 0.186154, -0.218527, -0.077998, -0.15207, -0.079796, -0.214389, -0.048104, -0.031483, -0.528915, 0.100827, -0.348175, 0.213804, -0.47877, -0.16116, -0.149236, 0.116983, 0.117811, 0.118085, 0.110097, 0.125728, 0.071514, 0.089999, 0.067964, 0.079294, 0.105714, 0.101063, 0.099421, 0.100985, 0.111373, 0.093961, 0.065448, 0.070767, 0.076951, 0.111833, 0.109265, 0.126654, 0.391726, 0.121647, 0.114251]"
C#CCN(CC#C)C1CN(C2c3ccccc3CCc3ccccc32)C1,"[-0.385015, 0.030442, -0.008189, -0.219568, -0.012436, 0.019206, -0.373952, 0.084961, -0.094196, -0.223075, 0.054019, 0.012542, -0.137601, -0.11056, -0.109043, -0.158874, 0.055715, -0.147065, -0.161186, 0.065137, -0.156911, -0.109465, -0.109753, -0.128788, 0.012872, -0.095106, 0.249109, 0.100875, 0.07991, 0.079742, 0.105175, 0.249949, 0.038089, 0.073419, 0.081642, 0.045015, 0.09959, 0.102095, 0.101229, 0.103779, 0.08451, 0.082565, 0.086274, 0.078366, 0.103705, 0.100186, 0.102022, 0.101985, 0.081908, 0.074752]"
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CCP(=O)(O)O)C1,"[-0.634892, 0.439265, -0.539002, 0.271977, -0.504649, 0.264528, -0.057231, -0.433733, 0.136153, -0.094413, 0.159492, -0.186126, -0.161491, 0.044702, -0.12393, -0.449737, 1.385553, -0.836701, -0.710881, -0.695269, -0.22257, 0.3552, 0.362188, 0.08025, 0.11972, 0.064084, 0.091781, 0.089302, 0.084959, 0.074365, 0.058485, 0.080249, 0.08405, 0.156208, 0.151164, 0.459913, 0.452227, 0.089193, 0.095615]"
O=C1C=C(c2ccco2)OC2(CCN(CCc3ccccc3)CC2)C1,"[-0.521586, 0.512916, -0.420353, 0.260442, 0.112901, -0.182857, -0.200104, 0.056684, -0.136152, -0.266644, 0.326792, -0.231769, -0.017796, -0.228987, -0.026625, -0.198601, 0.110287, -0.16055, -0.09225, -0.118391, -0.094959, -0.15633, -0.012704, -0.253778, -0.357977, 0.156012, 0.152993, 0.149377, 0.120799, 0.104939, 0.101336, 0.06383, 0.049695, 0.048172, 0.070869, 0.085006, 0.086975, 0.106281, 0.098098, 0.102466, 0.100933, 0.105068, 0.055158, 0.077444, 0.102186, 0.103389, 0.129054, 0.128311]"
CC(C)C(C#N)NC(=O)Nc1ccc(Cl)cc1,"[-0.36891, 0.077162, -0.36753, 0.10454, 0.273214, -0.445101, -0.501139, 0.681763, -0.57549, -0.453886, 0.247898, -0.190296, -0.141431, 0.132709, -0.154555, -0.138988, -0.175172, 0.104677, 0.114258, 0.121536, 0.071037, 0.115884, 0.111409, 0.113107, 0.10936, 0.312851, 0.311192, 0.122379, 0.126667, 0.128255, 0.132602]"
CCOC(=O)c1cnc2c(c(C3CC3)nn2C)c1N1CCOCC1,"[-0.378574, 0.128446, -0.302261, 0.603567, -0.523314, -0.203443, 0.108733, -0.384652, 0.235383, -0.190217, 0.155698, -0.057178, -0.218063, -0.223525, -0.328276, 0.129297, -0.239806, 0.194616, -0.213664, -0.069653, 0.040704, -0.291217, 0.042164, -0.06835, 0.115895, 0.120788, 0.118465, 0.062771, 0.068379, 0.094895, 0.083967, 0.117355, 0.112799, 0.118264, 0.113758, 0.120325, 0.121047, 0.12948, 0.059919, 0.085925, 0.07652, 0.051518, 0.054165, 0.076203, 0.061529, 0.089618]"
O1[C@@H](n2c3ncnc(N)c3nc2)[C@@](OC)(C)[C@H](O)[C@H]1CO,"[-0.316792, 0.203864, -0.117474, 0.266121, -0.469957, 0.268228, -0.51021, 0.436211, -0.642609, -0.056934, -0.403226, 0.139954, 0.212524, -0.270306, -0.125258, -0.425724, 0.101411, -0.523715, 0.082031, 0.057321, -0.536157, 0.079225, 0.078416, 0.353461, 0.348841, 0.107615, 0.091725, 0.097351, 0.080847, 0.129915, 0.135067, 0.131277, 0.051384, 0.374023, 0.055479, 0.071007, 0.067239, 0.377822]"
S=P(SCn1nnc2c(cccc2)c1=O)(OCC)OCC,"[-0.538718, 0.861381, -0.237605, -0.040616, 0.008716, -0.035835, -0.233739, 0.173344, -0.09655, -0.075046, -0.080422, -0.055909, -0.138654, 0.452443, -0.501121, -0.352045, 0.143929, -0.360077, -0.377993, 0.153471, -0.358547, 0.123757, 0.124844, 0.123271, 0.117649, 0.116793, 0.130247, 0.066751, 0.066437, 0.116529, 0.120586, 0.111352, 0.059702, 0.064118, 0.107812, 0.121176, 0.118569]"
COC(c1ccc(Cl)cc1)C(C)NS(C)(=O)=O,"[-0.134102, -0.243714, 0.092514, 0.023931, -0.108187, -0.161844, 0.1528, -0.146259, -0.157207, -0.119904, 0.179208, -0.392599, -0.599934, 1.285547, -0.529372, -0.615537, -0.597205, 0.081301, 0.084369, 0.103828, 0.048782, 0.115915, 0.131248, 0.127439, 0.115044, 0.058595, 0.117369, 0.119592, 0.11338, 0.308108, 0.182612, 0.184318, 0.179962]"
Cn1c(=O)c(C=Cc2ccsc2)nc2ccccc12,"[-0.221389, -0.051979, 0.410047, -0.536542, 0.148975, -0.172869, -0.065258, 0.084008, -0.158156, -0.191232, 0.11496, -0.225085, -0.343788, 0.130081, -0.14266, -0.115635, -0.070826, -0.194403, 0.108545, 0.132207, 0.116437, 0.116953, 0.116499, 0.105105, 0.134779, 0.155626, 0.159142, 0.122776, 0.109883, 0.109397, 0.114403]"
O=c1n(CCC)c(=O)c2nc([C@@H]3[C@H]4[C@H]5O[C@H]5[C@@H](C3)C4)[nH]c2n1CCC,"[-0.568037, 0.580156, -0.260173, -0.002257, -0.101286, -0.322457, 0.482337, -0.51621, -0.101942, -0.419226, 0.32244, -0.078905, -0.039288, 0.052503, -0.293451, 0.054994, -0.02053, -0.180423, -0.200379, -0.372423, 0.253687, -0.196868, -0.014257, -0.106347, -0.325562, 0.081451, 0.084434, 0.077042, 0.074262, 0.102012, 0.102583, 0.100936, 0.098791, 0.086864, 0.092338, 0.085699, 0.075596, 0.0956, 0.080867, 0.077101, 0.09238, 0.313179, 0.101353, 0.078366, 0.070121, 0.087196, 0.107631, 0.107959, 0.100139]"
s1c(NC(=O)c2ncsc2Cc2ccccc2)ncc1,"[0.045613, 0.312637, -0.408645, 0.551977, -0.514699, -0.008055, -0.321512, 0.021665, 0.06299, 0.026407, -0.195201, 0.105616, -0.163425, -0.090918, -0.111798, -0.090612, -0.147673, -0.413038, 0.039483, -0.236709, 0.341617, 0.147849, 0.120012, 0.112549, 0.106662, 0.102868, 0.103582, 0.106162, 0.110641, 0.12048, 0.163475]"
O=C(OC)[C@]12Oc3c(c(O)cc(C)c3)C(=O)C1=C(O)OC=C[C@H]2O,"[-0.511193, 0.523219, -0.210183, -0.124329, 0.134004, -0.247071, 0.297471, -0.31764, 0.371563, -0.486788, -0.343952, 0.232523, -0.37672, -0.330018, 0.457802, -0.489232, -0.391472, 0.527403, -0.464688, -0.245289, 0.074382, -0.235976, 0.203052, -0.533017, 0.109249, 0.115106, 0.110107, 0.379006, 0.136139, 0.124289, 0.121277, 0.121945, 0.136721, 0.424175, 0.10987, 0.146805, 0.062914, 0.38855]"
CCC1CNC(C(C)C)CN1c1cc(Cl)ccn1,"[-0.324817, -0.138185, 0.098169, -0.036524, -0.462705, 0.102915, 0.08023, -0.36478, -0.360306, -0.082562, -0.203152, 0.3526, -0.316815, 0.217667, -0.123302, -0.265253, 0.128011, -0.414067, 0.107557, 0.102087, 0.098306, 0.07694, 0.077472, 0.037593, 0.068431, 0.079607, 0.240123, 0.053959, 0.047714, 0.103636, 0.107102, 0.10569, 0.108158, 0.105337, 0.101111, 0.072725, 0.065734, 0.128932, 0.136768, 0.087895]"
COC(=O)C(O)Cc1sc(-c2ccccc2Cl)nc1C,"[-0.121289, -0.248313, 0.535135, -0.515466, 0.127414, -0.544916, -0.207401, -0.053532, 0.005214, 0.15348, -0.020616, -0.098785, -0.10306, -0.069536, -0.156416, 0.126325, -0.113847, -0.401509, 0.215528, -0.378435, 0.11245, 0.10359, 0.105749, 0.08602, 0.383785, 0.109729, 0.116416, 0.117496, 0.111363, 0.113966, 0.128374, 0.123748, 0.12286, 0.13448]"
CC1(C)[C@@H](C[C@H]2OC[C@H](CN3CCCCC3)O2)[C@H]2CC[C@@H]1C2,"[-0.380964, 0.175767, -0.387864, -0.039739, -0.265971, 0.376443, -0.342721, -0.006294, 0.176059, -0.101892, -0.213482, -0.024089, -0.151339, -0.116446, -0.14886, -0.027657, -0.366463, -0.009484, -0.15306, -0.156495, -0.030682, -0.211194, 0.105166, 0.106727, 0.10505, 0.106142, 0.10157, 0.102492, 0.055837, 0.089204, 0.096598, 0.032461, 0.074267, 0.059048, 0.038194, 0.085495, 0.058571, 0.040408, 0.064797, 0.074334, 0.07291, 0.067353, 0.064411, 0.072903, 0.071976, 0.067733, 0.039647, 0.051385, 0.071099, 0.068843, 0.068509, 0.069482, 0.05818, 0.081745, 0.083891]"
CC(C)(C)Oc1nccc(OC2CC2)c1NS(C)(=O)=O,"[-0.42135, 0.445456, -0.432605, -0.43047, -0.282822, 0.372785, -0.415671, 0.13293, -0.323283, 0.232112, -0.231489, 0.16192, -0.26351, -0.266801, -0.045204, -0.519077, 1.25537, -0.541722, -0.613748, -0.577668, 0.115795, 0.125417, 0.120401, 0.126295, 0.115326, 0.128247, 0.121634, 0.122483, 0.111442, 0.087947, 0.131086, 0.079877, 0.131557, 0.122991, 0.126114, 0.128717, 0.324527, 0.177387, 0.177098, 0.190507]"
Cc1noc(C)c1C(=O)NC(C)CC1=CCCN(CCCF)C1,"[-0.381222, 0.254109, -0.296804, -0.083167, 0.291048, -0.405488, -0.284762, 0.592183, -0.599417, -0.448242, 0.222787, -0.396154, -0.237761, 0.068719, -0.173257, -0.135941, -0.029355, -0.21386, -0.027335, -0.206165, 0.118611, -0.209719, -0.059954, 0.139838, 0.136132, 0.143769, 0.141769, 0.149043, 0.150486, 0.311955, 0.056356, 0.119785, 0.108124, 0.115336, 0.076514, 0.090693, 0.10019, 0.079992, 0.081668, 0.04204, 0.069444, 0.04526, 0.064882, 0.088214, 0.09463, 0.05056, 0.051716, 0.056796, 0.075951]"
Cc1nnnn1Cc1nc(CCc2ccccc2)nn1C(C)(C)C,"[-0.417753, 0.332457, -0.349399, -0.091263, -0.147777, 0.059071, -0.106007, 0.237483, -0.487697, 0.329114, -0.194643, -0.160211, 0.109805, -0.16083, -0.095972, -0.114648, -0.094485, -0.162184, -0.36011, 0.053506, 0.342251, -0.419101, -0.406079, -0.41863, 0.148097, 0.157895, 0.140121, 0.130585, 0.120525, 0.107136, 0.105325, 0.086276, 0.088823, 0.108066, 0.102513, 0.102546, 0.101441, 0.10892, 0.130749, 0.102385, 0.13245, 0.127868, 0.11885, 0.121929, 0.12844, 0.134927, 0.117236]"
O=C(NCC1CCN(C2CC2)C1)Nc1ccc(Cl)cc1,"[-0.609383, 0.678953, -0.475855, -0.003579, -0.002504, -0.182306, -0.022484, -0.225907, 0.08205, -0.260613, -0.260481, -0.060168, -0.467086, 0.246878, -0.190646, -0.145893, 0.132496, -0.15469, -0.145088, -0.172763, 0.304135, 0.057007, 0.062515, 0.061828, 0.07929, 0.08088, 0.074948, 0.05552, 0.044909, 0.11114, 0.119135, 0.118168, 0.109513, 0.059947, 0.078906, 0.306515, 0.124981, 0.125394, 0.127569, 0.136768]"
CCN(CC)C(=O)Cn1c(=O)c2ccccc2n1-c1ccccc1,"[-0.357521, 0.024591, -0.157233, 0.015701, -0.359715, 0.47018, -0.536549, -0.168766, -0.12771, 0.473471, -0.522498, -0.127336, -0.060137, -0.132136, -0.056457, -0.183201, 0.154642, -0.105576, 0.158711, -0.177237, -0.081134, -0.120604, -0.07549, -0.174012, 0.113992, 0.102512, 0.115434, 0.067451, 0.084111, 0.079614, 0.072638, 0.114071, 0.113402, 0.113221, 0.119092, 0.108867, 0.119632, 0.108669, 0.109357, 0.116838, 0.124969, 0.107034, 0.107368, 0.108133, 0.119611]"
O=C1O[C@H]2[C@@H](O)[C@@]3(C)[C@]4(OC4)[C@@H]4O[C@@H]4[C@]3(O)[C@@H]1[C@H]2C(=C)C,"[-0.503823, 0.621641, -0.342479, 0.114578, 0.157388, -0.530753, -0.019437, -0.379245, 0.171072, -0.291377, -0.094851, 0.009906, -0.263827, 0.021198, 0.251253, -0.561752, -0.223506, -0.106813, 0.190804, -0.419594, -0.379488, 0.076027, 0.059371, 0.381595, 0.120432, 0.132788, 0.109082, 0.107522, 0.121952, 0.108718, 0.115871, 0.363449, 0.127168, 0.104296, 0.142823, 0.13752, 0.124417, 0.122332, 0.123742]"
OC(c1ccco1)(c1ccco1)C1CC2CCN1CC2,"[-0.547405, 0.181758, 0.128557, -0.222178, -0.201064, 0.018651, -0.145371, 0.126968, -0.219464, -0.205908, 0.0212, -0.164146, 0.072678, -0.206843, 0.048885, -0.184133, -0.024895, -0.229237, -0.028323, -0.185351, 0.376696, 0.149833, 0.141591, 0.117273, 0.13826, 0.140345, 0.112458, 0.058049, 0.079873, 0.07681, 0.050929, 0.07098, 0.06988, 0.062757, 0.062911, 0.065851, 0.055924, 0.065815, 0.069386]"
Cc1ncsc1C1NC2(CCCC2)C(=O)N1CC1CC1,"[-0.387046, 0.228156, -0.370858, 0.009883, 0.070633, -0.147997, 0.242779, -0.496797, 0.161318, -0.189155, -0.115703, -0.112274, -0.183545, 0.443235, -0.526337, -0.229496, -0.010173, -0.034589, -0.240822, -0.237975, 0.138544, 0.118878, 0.124708, 0.136734, 0.056733, 0.269744, 0.086738, 0.08961, 0.069207, 0.067269, 0.067455, 0.06447, 0.075743, 0.082291, 0.078558, 0.075631, 0.084126, 0.109589, 0.107444, 0.111474, 0.111816]"
COc1cccc(I)c1OC1CC1,"[-0.13373, -0.178658, 0.169836, -0.224959, -0.073985, -0.151767, -0.027991, -0.07816, 0.116497, -0.249311, 0.165325, -0.270105, -0.264384, 0.112464, 0.09968, 0.099488, 0.119634, 0.111403, 0.116317, 0.062943, 0.12054, 0.123033, 0.120298, 0.115592]"
[O-][N+](=O)c1ccc(N2N=C(c3ccc([N+]([O-])=O)cc3)CC2C#N)cc1,"[-0.403824, 0.579303, -0.403417, 0.026561, -0.085209, -0.190796, 0.181139, -0.002672, -0.24426, 0.185253, 0.051774, -0.09852, -0.107189, 0.056392, 0.576932, -0.389366, -0.388382, -0.105247, -0.114642, -0.241427, 0.092949, 0.261231, -0.411548, -0.165904, -0.089383, 0.135898, 0.127268, 0.121411, 0.138046, 0.135124, 0.123656, 0.135898, 0.136499, 0.112532, 0.127943, 0.135974]"
O=C(N[N+](C)(C)C)CC1(C)Oc2c(c(C)c(O)c(C)c2C)CC1,"[-0.48486, 0.59738, -0.416553, 0.368657, -0.285357, -0.29441, -0.282682, -0.375458, 0.360947, -0.444206, -0.280548, 0.119073, -0.0774, 0.001557, -0.347433, 0.171251, -0.486727, -0.03926, -0.344034, 0.002899, -0.34225, -0.127629, -0.227514, 0.312332, 0.16304, 0.164738, 0.160526, 0.160109, 0.152948, 0.158216, 0.157906, 0.153876, 0.163796, 0.15363, 0.142083, 0.138966, 0.128453, 0.122168, 0.114261, 0.111257, 0.123913, 0.382567, 0.10577, 0.121149, 0.126463, 0.112475, 0.112389, 0.114248, 0.081063, 0.094774, 0.100327, 0.101118]"
OCC(c1ccccc1)(c1ccncc1)c1ccncc1,"[-0.509805, 0.070428, -0.002622, 0.054436, -0.140141, -0.088479, -0.104278, -0.090226, -0.14202, 0.104263, -0.189351, 0.095525, -0.363322, 0.101507, -0.190913, 0.118947, -0.170968, 0.088984, -0.360745, 0.09879, -0.189769, 0.374149, 0.05207, 0.061981, 0.099612, 0.106353, 0.102636, 0.104681, 0.103803, 0.117131, 0.086341, 0.083876, 0.113891, 0.120276, 0.086008, 0.083384, 0.113566]"
Cc1ccc(S(=O)(=O)N2CCNC(=O)C2C)cc1,"[-0.382308, 0.18755, -0.157448, -0.070234, -0.122501, 1.113323, -0.564939, -0.567115, -0.337022, -0.053161, 0.010687, -0.416162, 0.525749, -0.583785, 0.067474, -0.375143, -0.074937, -0.15131, 0.126852, 0.126647, 0.12085, 0.118889, 0.116288, 0.104631, 0.075446, 0.06546, 0.088668, 0.320543, 0.08017, 0.125778, 0.11771, 0.119621, 0.122336, 0.121391]"
N#Cc1ccc(OCC(=O)c2cnc(N3CCCCC3)s2)cc1F,"[-0.45197, 0.289308, -0.106833, -0.039568, -0.257661, 0.316701, -0.194502, -0.060431, 0.420047, -0.465586, -0.20895, 0.080857, -0.43217, 0.270683, -0.101551, -0.018514, -0.142199, -0.122708, -0.14577, -0.009042, 0.002666, -0.342787, 0.307952, -0.137464, 0.127457, 0.129825, 0.100396, 0.101361, 0.112532, 0.073113, 0.078965, 0.092963, 0.079229, 0.070723, 0.072542, 0.080421, 0.087056, 0.086837, 0.075392, 0.180682]"
Cc1c(O)ccc2c(CN3CCCCC3C3OCCO3)cc(=O)oc12,"[-0.351021, -0.094405, 0.290438, -0.479191, -0.236378, -0.090835, -0.108164, 0.158867, -0.085968, -0.204199, -0.017251, -0.140384, -0.111231, -0.160522, 0.033913, 0.301033, -0.330233, 0.037959, 0.03623, -0.306569, -0.352969, 0.60725, -0.550928, -0.247732, 0.221414, 0.137229, 0.119699, 0.119242, 0.401295, 0.138007, 0.109735, 0.061125, 0.095677, 0.039816, 0.056477, 0.068172, 0.070412, 0.068123, 0.067573, 0.071147, 0.075266, 0.056558, 0.013306, 0.065395, 0.063588, 0.063801, 0.064233, 0.155002]"
N#Cc1ccc(-c2c(F)cccc2Br)nc1O,"[-0.428683, 0.277577, -0.128519, -0.012504, -0.214377, 0.272882, -0.141982, 0.286158, -0.145145, -0.230746, -0.036369, -0.164803, 0.108351, -0.093982, -0.425038, 0.459794, -0.468575, 0.137119, 0.142109, 0.147553, 0.121878, 0.129033, 0.408269]"
C=C[C@@](C)(O)CNCc1nc(-c2ccc3c(c2)OCO3)no1,"[-0.303529, -0.135075, 0.367428, -0.404136, -0.604129, -0.086481, -0.361477, -0.093114, 0.405872, -0.486395, 0.304978, 0.007849, -0.116273, -0.195021, 0.169861, 0.158289, -0.216766, -0.250097, 0.217751, -0.24867, -0.285099, -0.096184, 0.12905, 0.125531, 0.100427, 0.125179, 0.119132, 0.120645, 0.379029, 0.076183, 0.067557, 0.247638, 0.088386, 0.110146, 0.114761, 0.141916, 0.144274, 0.080848, 0.079718]"
S(SC1C(C)(C)Oc2[nH]c3c(cccc3)c(=O)c2C1)(=O)(=O)O,"[1.200489, -0.097297, -0.060586, 0.36913, -0.4338, -0.432051, -0.287994, 0.38176, -0.375683, 0.21693, -0.121276, -0.077273, -0.125499, -0.063272, -0.207924, 0.386781, -0.539713, -0.247881, -0.152914, -0.55711, -0.550431, -0.616931, 0.117939, 0.124966, 0.137041, 0.134242, 0.130588, 0.141506, 0.138776, 0.341708, 0.111102, 0.109109, 0.105996, 0.124722, 0.11107, 0.095066, 0.468712]"
O=C(COC(=O)c1cc(O)cs1)NCCc1ccc(F)cc1,"[-0.571274, 0.532943, -0.067576, -0.274922, 0.577008, -0.508492, -0.146482, -0.230326, 0.318476, -0.492915, -0.307501, 0.128613, -0.407929, 0.041119, -0.203522, 0.085228, -0.115147, -0.229712, 0.290728, -0.16995, -0.227394, -0.126856, 0.117079, 0.11593, 0.158772, 0.415334, 0.181036, 0.28273, 0.070363, 0.079495, 0.088901, 0.09466, 0.113007, 0.140225, 0.135937, 0.112415]"
CNC(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(C)(C)C,"[-0.177656, -0.412127, 0.061624, 0.078667, -0.122841, -0.183947, 0.14023, -0.357138, 0.440129, -0.516261, 0.440902, -0.517177, -0.364086, 0.14684, -0.2326, 0.216014, -0.385907, -0.384452, -0.383463, 0.094702, 0.065009, 0.088897, 0.230214, 0.03709, 0.101121, 0.127267, 0.331422, 0.342269, 0.127672, 0.10246, 0.109031, 0.106495, 0.111669, 0.107236, 0.106235, 0.113676, 0.106384, 0.104403]"
CCOc1cccc(C(=O)Nc2nnc(S(=O)(=O)CC)s2)c1,"[-0.363222, 0.113648, -0.246198, 0.272636, -0.236873, -0.051068, -0.15473, -0.029361, 0.566384, -0.476377, -0.420899, 0.313572, -0.245535, -0.161638, -0.054538, 1.095829, -0.57741, -0.573706, -0.242312, -0.300774, 0.06496, -0.241509, 0.116483, 0.116382, 0.115895, 0.061375, 0.059061, 0.122027, 0.114001, 0.120871, 0.336728, 0.139649, 0.140196, 0.133195, 0.118197, 0.118298, 0.136762]"
Cc1cc(C(O)C(=O)N2CCNCC2)c(C)n1C(C)C,"[-0.380403, 0.173834, -0.327978, -0.131388, 0.130339, -0.541279, 0.43306, -0.530578, -0.18861, -0.052218, -0.012245, -0.433156, -0.007987, -0.060178, 0.119663, -0.38261, -0.099239, 0.222425, -0.393288, -0.389536, 0.112304, 0.133535, 0.111355, 0.129277, 0.057898, 0.375567, 0.068803, 0.089431, 0.075613, 0.061506, 0.232316, 0.064987, 0.075503, 0.062963, 0.086025, 0.11794, 0.131556, 0.116777, 0.052074, 0.117758, 0.117867, 0.113196, 0.116359, 0.114603, 0.11616]"
OCC1(COc2cccc(F)c2Br)CCC1,"[-0.529149, 0.061791, 0.096776, 0.003136, -0.207402, 0.246994, -0.258097, -0.033716, -0.262296, 0.278389, -0.149053, -0.138338, -0.057416, -0.185341, -0.123905, -0.183863, 0.369699, 0.042354, 0.044269, 0.071204, 0.070983, 0.1264, 0.114738, 0.145634, 0.079235, 0.078387, 0.066778, 0.072897, 0.080011, 0.0789]"
COc1cc2ccnc(C(C)N)c2c(OC)c1OC,"[-0.13763, -0.218015, 0.188841, -0.300614, 0.127541, -0.205874, 0.072911, -0.382573, 0.192351, 0.178832, -0.369872, -0.712127, -0.131151, 0.146914, -0.148712, -0.131624, 0.008292, -0.205387, -0.141867, 0.094649, 0.092937, 0.106594, 0.139506, 0.119226, 0.081854, 0.052794, 0.109381, 0.107218, 0.111184, 0.28072, 0.272558, 0.099516, 0.104485, 0.097655, 0.09196, 0.099139, 0.10839]"
Nc1cn(Cc2cccc(C(=O)O)c2)nc1C(F)(F)F,"[-0.645926, 0.225041, -0.254445, 0.200362, -0.097961, 0.076048, -0.105294, -0.084865, -0.089096, -0.062653, 0.643195, -0.557807, -0.545816, -0.145167, -0.298863, -0.194428, 0.782393, -0.241172, -0.263483, -0.258797, 0.321241, 0.328803, 0.156089, 0.10961, 0.116978, 0.113431, 0.112371, 0.119198, 0.421714, 0.119298]"
Cc1oc(Br)cc1C1(C(=O)O)CCC1,"[-0.402851, 0.245218, -0.191457, 0.189352, -0.081012, -0.291536, -0.081404, 0.024704, 0.63826, -0.555701, -0.539654, -0.169682, -0.126369, -0.166509, 0.128251, 0.142989, 0.138789, 0.1626, 0.41897, 0.089749, 0.089071, 0.078273, 0.07778, 0.091403, 0.090767]"
O=c1c(O)c(Cl)cnn1-c1cccc(Cl)c1,"[-0.505377, 0.364847, 0.148564, -0.4147, 0.001154, -0.053241, 0.001258, -0.208033, 0.045409, 0.1822, -0.193113, -0.049754, -0.169357, 0.174543, -0.13252, -0.237751, 0.406848, 0.128131, 0.138852, 0.112759, 0.128207, 0.131074]"
CCn1ccnc(Sc2ccc(C(=O)O)cc2)c1=O,"[-0.353975, 0.023677, -0.05451, -0.01351, -0.03868, -0.277492, 0.079984, -0.097069, 0.085938, -0.125702, -0.082154, -0.067291, 0.643528, -0.559455, -0.557394, -0.084569, -0.091794, 0.410817, -0.515701, 0.120943, 0.123552, 0.111042, 0.0958, 0.082327, 0.12231, 0.10957, 0.119176, 0.120257, 0.431048, 0.121222, 0.118108]"
O=C(OCC)NC(OC)=NC(=O)Nc1ccc(C(=O)OCC)cc1,"[-0.558858, 0.734855, -0.322904, 0.126103, -0.362436, -0.515068, 0.658913, -0.264723, -0.1169, -0.650166, 0.72321, -0.547075, -0.434585, 0.274248, -0.210886, -0.069085, -0.101716, 0.568466, -0.541775, -0.298483, 0.126945, -0.37019, -0.069814, -0.199862, 0.069376, 0.068268, 0.11625, 0.119125, 0.115906, 0.34984, 0.094476, 0.10038, 0.113318, 0.314941, 0.12679, 0.115369, 0.062096, 0.065423, 0.11273, 0.1167, 0.117125, 0.114809, 0.128865]"
NC(=O)CSc1nnc2n1N=CN(c1ccccc1F)C2,"[-0.689017, 0.658177, -0.585588, -0.281744, -0.024355, 0.164774, -0.3026, -0.297845, 0.208171, 0.07473, -0.34176, 0.160689, -0.100884, 0.030831, -0.143006, -0.106359, -0.057368, -0.219451, 0.232369, -0.139139, -0.066412, 0.353403, 0.340692, 0.140425, 0.146595, 0.119349, 0.13107, 0.116652, 0.115629, 0.147506, 0.113715, 0.100753]"
CCn1c(NC(=O)c2ccoc2C)nc2ccc(Br)cc12,"[-0.354428, 0.032939, -0.107847, 0.443758, -0.47327, 0.586352, -0.516852, -0.220182, -0.208953, 0.020529, -0.157766, 0.283421, -0.419605, -0.533942, 0.15452, -0.136366, -0.159941, 0.113264, -0.14668, -0.229139, 0.096528, 0.110551, 0.119097, 0.112452, 0.081984, 0.091701, 0.318462, 0.154035, 0.122467, 0.145488, 0.151497, 0.140481, 0.128398, 0.121668, 0.135377]"
CCOc1cccc2c1N(C)CCCC2CCN,"[-0.362356, 0.120283, -0.27566, 0.154405, -0.215312, -0.111068, -0.169676, -0.001194, 0.031007, -0.10803, -0.224832, -0.026274, -0.14867, -0.157006, 0.013377, -0.184714, 0.075511, -0.698714, 0.112976, 0.114216, 0.110295, 0.045146, 0.050445, 0.121497, 0.102357, 0.104549, 0.078321, 0.086901, 0.108867, 0.074119, 0.052496, 0.072538, 0.066657, 0.071938, 0.067269, 0.056688, 0.076778, 0.073202, 0.054119, 0.031212, 0.282437, 0.273897]"
CC12CCC3(CO)COC(c4ccccc4O1)C2C3,"[-0.433403, 0.318982, -0.205551, -0.1749, 0.090155, 0.058916, -0.544347, 0.001427, -0.362176, 0.163528, -0.065475, -0.116665, -0.125112, -0.081515, -0.213369, 0.235355, -0.31933, -0.119527, -0.212918, 0.132713, 0.122465, 0.113637, 0.097738, 0.097209, 0.091322, 0.080349, 0.04697, 0.042062, 0.376035, 0.074868, 0.071347, 0.050977, 0.113335, 0.099678, 0.101792, 0.129226, 0.077283, 0.096842, 0.090078]"
CN1CCc2nc3cccc(Br)c3c(C(=O)O)c2C1,"[-0.22756, -0.168891, -0.026712, -0.22401, 0.256927, -0.404778, 0.218154, -0.160044, -0.061963, -0.138226, 0.06918, -0.09304, -0.033, -0.07779, 0.64863, -0.540179, -0.546375, -0.001141, -0.066708, 0.079513, 0.100531, 0.102336, 0.07898, 0.053108, 0.107559, 0.107639, 0.122897, 0.116308, 0.125437, 0.427074, 0.08539, 0.07075]"
CN(C)Cc1nnc(C2CCCN(C(CO)CO)C2)n1C,"[-0.232508, -0.130064, -0.228561, -0.117449, 0.216645, -0.315746, -0.323275, 0.218415, -0.056059, -0.14406, -0.148921, -0.021248, -0.237579, 0.037685, 0.059961, -0.534568, 0.070999, -0.560515, -0.053734, -0.048285, -0.214794, 0.078894, 0.106301, 0.095476, 0.098872, 0.099655, 0.07866, 0.088503, 0.105248, 0.076516, 0.083603, 0.072704, 0.079472, 0.074951, 0.066574, 0.045843, 0.061145, 0.058102, 0.045009, 0.382441, 0.049069, 0.067147, 0.362164, 0.05168, 0.076234, 0.1217, 0.119504, 0.118195]"
S(=O)(=O)(N[C@H](C(=O)OCC)[C@@H](C=C)C)c1ccc(C)cc1,"[1.168244, -0.5777, -0.57915, -0.571099, 0.015417, 0.554829, -0.530537, -0.27787, 0.125776, -0.367254, 0.044333, -0.062207, -0.325454, -0.367275, -0.125954, -0.064235, -0.157085, 0.186783, -0.380838, -0.15521, -0.07342, 0.312518, 0.091996, 0.062733, 0.07215, 0.117961, 0.117437, 0.116148, 0.078328, 0.093567, 0.135836, 0.133888, 0.107558, 0.112029, 0.111862, 0.117839, 0.122196, 0.123002, 0.127107, 0.123981, 0.120355, 0.121416]"
Cc1cc(C)nc(N(C)C(=N)NCCc2ccccc2)n1,"[-0.406066, 0.381258, -0.37132, 0.379212, -0.406619, -0.507063, 0.48708, -0.198519, -0.203807, 0.550654, -0.79087, -0.429309, 0.028916, -0.206113, 0.108875, -0.153218, -0.09686, -0.112981, -0.092869, -0.163085, -0.499167, 0.131985, 0.131641, 0.130418, 0.134815, 0.132499, 0.129581, 0.130694, 0.115146, 0.105957, 0.103016, 0.321387, 0.297654, 0.068725, 0.0736, 0.093121, 0.086141, 0.102846, 0.103924, 0.100503, 0.101845, 0.106372]"
CN(C)CC(Br)c1ccc(Cl)cc1,"[-0.229862, -0.123769, -0.226644, -0.073034, 0.041655, -0.224974, 0.050471, -0.114601, -0.151531, 0.156399, -0.143024, -0.15387, -0.106178, 0.076178, 0.100533, 0.102167, 0.107277, 0.075905, 0.096938, 0.069921, 0.085915, 0.09183, 0.116156, 0.128497, 0.133896, 0.113751]"
CC1Sc2ccc(C(O)C(N)=O)cc2NC1=O,"[-0.338565, -0.057269, -0.0836, -0.038296, -0.108119, -0.148794, 0.045951, 0.084513, -0.536246, 0.564315, -0.6883, -0.592605, -0.232441, 0.204068, -0.423715, 0.546522, -0.539417, 0.12028, 0.127093, 0.122934, 0.111258, 0.119905, 0.113528, 0.0916, 0.374956, 0.359474, 0.334655, 0.132749, 0.333567]"
O=C(O)[C@H]1[C@@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@@H]2NS(=O)(=O)c1ccccc1,"[-0.528659, 0.652532, -0.545029, -0.138753, -0.050736, -0.199812, -0.052726, 0.127151, -0.309779, 0.59944, -0.514957, -0.158769, 0.083178, -0.548111, 1.168037, -0.578393, -0.572342, -0.109118, -0.083621, -0.093778, -0.069867, -0.086085, -0.073596, 0.385505, 0.120846, 0.088201, 0.102054, 0.101494, 0.096276, 0.079936, 0.122965, 0.079526, 0.306167, 0.125954, 0.120354, 0.113719, 0.118845, 0.121948]"
Brc1ncccc1C=[N+]([O-])C(C)(C)C,"[-0.126215, 0.211464, -0.35063, 0.11045, -0.150227, -0.060912, 0.015031, -0.139644, 0.305567, -0.44789, 0.303321, -0.414075, -0.41347, -0.408934, 0.091366, 0.126581, 0.121852, 0.098343, 0.115755, 0.127808, 0.132915, 0.126237, 0.12056, 0.132747, 0.121759, 0.120216, 0.130024]"
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CC(=O)O,"[-0.368061, 0.058268, -0.17716, -0.14946, -0.025351, -0.015385, -0.114976, -0.273823, 0.320739, -0.514721, -0.288054, 0.083801, -0.158463, -0.152756, -0.028185, -0.043197, -0.152636, -0.21698, 0.32847, -0.565931, -0.389391, 0.722326, -0.571048, -0.560822, 0.104965, 0.106275, 0.115602, 0.072316, 0.075613, 0.07424, 0.074069, 0.055224, 0.100802, 0.122844, 0.403964, 0.128084, 0.082081, 0.083172, 0.075266, 0.074746, 0.06299, 0.053992, 0.074551, 0.073416, 0.092541, 0.098405, 0.370638, 0.121899, 0.136197, 0.418905]"
Fc1c(=O)n(C(=O)CC)c(=O)n(C(=O)OCC)c1,"[-0.110088, 0.073145, 0.462275, -0.47371, -0.357337, 0.617247, -0.432536, -0.233798, -0.309149, 0.640748, -0.496029, -0.243106, 0.698248, -0.516679, -0.302865, 0.126256, -0.365587, -0.03642, 0.139363, 0.122786, 0.108825, 0.108235, 0.111933, 0.074457, 0.075651, 0.118718, 0.122953, 0.118206, 0.158258]"
CCOc1ccc(C2(O)C(C)N(c3ccccc3)C3=[N+]2CCC3)cc1,"[-0.365467, 0.11563, -0.243097, 0.275966, -0.20389, -0.09424, -0.08415, 0.355291, -0.56204, 0.098939, -0.383677, -0.133106, 0.165167, -0.182236, -0.066274, -0.094577, -0.068193, -0.165521, 0.362252, -0.179241, -0.00781, -0.120669, -0.224802, -0.086797, -0.235026, 0.118678, 0.119624, 0.1177, 0.063677, 0.061123, 0.136654, 0.106603, 0.395684, 0.098184, 0.127924, 0.141696, 0.128376, 0.124793, 0.117777, 0.117529, 0.11792, 0.126882, 0.08873, 0.088089, 0.103947, 0.10216, 0.143635, 0.137927, 0.115302, 0.126953]"
O=C(OC)/C=C\N(O)Cc1ccc(OCc2ccccc2)cc1,"[-0.556684, 0.614332, -0.257417, -0.125689, -0.42584, 0.05312, 0.116919, -0.484674, -0.101073, 0.031426, -0.122945, -0.219731, 0.264186, -0.24798, 0.023019, 0.065835, -0.145631, -0.096207, -0.114121, -0.095629, -0.158586, -0.242514, -0.109683, 0.104652, 0.105009, 0.114319, 0.147791, 0.115803, 0.347802, 0.091371, 0.104761, 0.113576, 0.134784, 0.080079, 0.084309, 0.112594, 0.10697, 0.109371, 0.106513, 0.115467, 0.12939, 0.111004]"
CNS(=O)(=O)c1ccc(CNc2nnc(C)c(C)c2C#N)s1,"[-0.150729, -0.511876, 1.177757, -0.563406, -0.587801, -0.217757, -0.083112, -0.175307, 0.023432, -0.004619, -0.361276, 0.309246, -0.255916, -0.192252, 0.174915, -0.392312, 0.122442, -0.374945, -0.12609, 0.297077, -0.433109, 0.119266, 0.100301, 0.087898, 0.113577, 0.315944, 0.143454, 0.140667, 0.097149, 0.108742, 0.29273, 0.129925, 0.12845, 0.132338, 0.143493, 0.131477, 0.140227]"
O=S(=O)(Nc1ccc(F)cc1)c1cccn2cnnc12,"[-0.546055, 1.166181, -0.547223, -0.530939, 0.219991, -0.154794, -0.216417, 0.285302, -0.170622, -0.216925, -0.152146, -0.193486, -0.033035, -0.146207, 0.033335, 0.025907, 0.038364, -0.219617, -0.303086, 0.241013, 0.316991, 0.135612, 0.143009, 0.143733, 0.125095, 0.141092, 0.142394, 0.129674, 0.142861]"
CC1CCCC(CO)(NC(=O)C(N)C(C)(C)C)C1,"[-0.368837, 0.092413, -0.159043, -0.107584, -0.21087, 0.239472, 0.035629, -0.531834, -0.474064, 0.509395, -0.556005, 0.023855, -0.680682, 0.237537, -0.382235, -0.386376, -0.395566, -0.231385, 0.102506, 0.103829, 0.10408, 0.040397, 0.067593, 0.066478, 0.061828, 0.070283, 0.095038, 0.074851, 0.073782, 0.06145, 0.354863, 0.284327, 0.063484, 0.276431, 0.293131, 0.105949, 0.10733, 0.105488, 0.111393, 0.111868, 0.113658, 0.099021, 0.115843, 0.107034, 0.084809, 0.089438]"
O1[C@@]2(O)O[C@@H]3[C@H]4[C@](N=C(N)N[C@@H]4O)([C@@H]2O)[C@H](O)[C@H]1[C@@H]3C,"[-0.39252, 0.583421, -0.592593, -0.385324, 0.174668, -0.215855, 0.168733, -0.61747, 0.591103, -0.728355, -0.517488, 0.389087, -0.591439, 0.025877, -0.487632, 0.107882, -0.538574, 0.115609, -0.062582, -0.34663, 0.413785, 0.063343, 0.096045, 0.326815, 0.329555, 0.313676, 0.041783, 0.380216, 0.069977, 0.372963, 0.074549, 0.36444, 0.071588, 0.081412, 0.107171, 0.106442, 0.106323]"
N#Cc1ccc(F)cc1COc1cccc2c1NC(=O)CO2,"[-0.44168, 0.275391, -0.026037, -0.056812, -0.227626, 0.332807, -0.149519, -0.269242, 0.091985, 0.025776, -0.225122, 0.184082, -0.262724, -0.067299, -0.236437, 0.180144, 0.009313, -0.379708, 0.553148, -0.556269, -0.072802, -0.214945, 0.127179, 0.154249, 0.156075, 0.085507, 0.093119, 0.126801, 0.112385, 0.134143, 0.3223, 0.119619, 0.1022]"
COCC(O)CN(C)c1ccc2ncccc2c1N,"[-0.130889, -0.257649, -0.024189, 0.199675, -0.570658, -0.083658, -0.16867, -0.22783, 0.03744, -0.130602, -0.211282, 0.212432, -0.380331, 0.109191, -0.165237, -0.073343, -0.072488, 0.188864, -0.638958, 0.102584, 0.070106, 0.082419, 0.068978, 0.063099, 0.043116, 0.362519, 0.09444, 0.052013, 0.075521, 0.111406, 0.102521, 0.114235, 0.115877, 0.083012, 0.118558, 0.109655, 0.304877, 0.313244]"
S=C(N1N=C2C(C)=CC=CC2(C)CN1C)Nc1ccccc1,"[-0.510456, 0.337287, 0.064797, -0.260946, 0.120174, 0.099514, -0.37136, -0.166298, -0.110228, -0.154315, 0.121338, -0.375506, -0.102084, -0.072166, -0.263955, -0.355322, 0.227277, -0.167842, -0.084403, -0.106395, -0.087325, -0.18285, 0.12128, 0.121417, 0.117749, 0.110581, 0.106477, 0.102798, 0.118935, 0.115603, 0.118618, 0.100795, 0.076252, 0.115372, 0.100061, 0.114099, 0.291204, 0.124145, 0.108753, 0.105311, 0.106637, 0.124978]"
CCCNCc1ccc(C(C)(C)C)n(C(C)C)c1=O,"[-0.324786, -0.097223, 0.018391, -0.45218, 0.004327, -0.090767, -0.072577, -0.250827, 0.171242, 0.217249, -0.385848, -0.381158, -0.381496, -0.164118, 0.22745, -0.392242, -0.398171, 0.440324, -0.562661, 0.095162, 0.095507, 0.095407, 0.065135, 0.06492, 0.033303, 0.063442, 0.235828, 0.042894, 0.065535, 0.117794, 0.116304, 0.109003, 0.114599, 0.108766, 0.11345, 0.112612, 0.108125, 0.114439, 0.107875, 0.116743, 0.072138, 0.120458, 0.114398, 0.112666, 0.122496, 0.108711, 0.12736]"
CCCC(=O)OC1=C(C(=O)OC)N(C)S(=O)(=O)c2ccccc21,"[-0.33002, -0.056177, -0.288404, 0.62641, -0.509108, -0.294409, 0.104731, -0.038123, 0.571399, -0.484909, -0.242514, -0.126633, -0.184912, -0.20863, 1.123613, -0.555978, -0.552112, -0.143244, -0.071337, -0.087694, -0.065727, -0.10734, 0.038396, 0.100668, 0.102731, 0.101356, 0.073998, 0.071424, 0.128666, 0.128962, 0.114102, 0.11021, 0.107196, 0.127192, 0.12659, 0.117631, 0.122784, 0.117847, 0.115449, 0.115918]"
O=C1N(C)CN(C)c2nc3n(c(=O)cc(O)n3Cc3ccccc3)c21,"[-0.533586, 0.469427, -0.195456, -0.213808, 0.080633, -0.160872, -0.206326, 0.267078, -0.519743, 0.397497, -0.138665, 0.552905, -0.502943, -0.495621, 0.460352, -0.470152, -0.185652, -0.055161, 0.053072, -0.162998, -0.082721, -0.098651, -0.075171, -0.130089, -0.164214, 0.094269, 0.101413, 0.118676, 0.044914, 0.087063, 0.116801, 0.0931, 0.108581, 0.185314, 0.383265, 0.103053, 0.121226, 0.112172, 0.109201, 0.110287, 0.109204, 0.112325]"
Brc1ccc(-c2nncn2C2CNC2)cc1,"[-0.130226, 0.116774, -0.130419, -0.085836, 0.012934, 0.206848, -0.308344, -0.270625, 0.066622, -0.067064, 0.088908, -0.043226, -0.435851, -0.049226, -0.101433, -0.133247, 0.129906, 0.122602, 0.132372, 0.072058, 0.081783, 0.072317, 0.249967, 0.08063, 0.073786, 0.119526, 0.128465]"
C[C@@H]1[C@@H](O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,"[-0.384092, 0.118936, 0.201481, -0.562736, -0.125652, -0.16505, 0.113814, -0.290845, 0.162771, -0.111884, -0.207948, 0.19522, -0.139328, 0.405148, -0.517111, -0.288131, 0.670218, -0.611666, -0.523553, 0.075418, -0.03775, 0.080074, -0.240954, -0.242909, 0.115669, 0.120261, 0.118307, 0.066422, 0.045574, 0.381075, 0.086303, 0.098169, 0.113662, 0.149303, 0.414199, 0.115571, 0.086116, 0.124701, 0.130015, 0.129871, 0.131312]"
CCn1c(C)nc2sc3c(c2c1=O)C(C(=O)O)CC3,"[-0.353102, 0.028076, -0.166716, 0.429827, -0.436456, -0.475159, 0.176352, 0.029041, -0.011846, 0.018474, -0.196797, 0.488202, -0.538519, -0.133889, 0.674907, -0.561708, -0.567072, -0.12081, -0.139256, 0.119903, 0.107652, 0.118614, 0.091938, 0.078739, 0.151679, 0.144315, 0.140685, 0.108199, 0.428063, 0.087643, 0.092917, 0.093275, 0.092831]"
CN1C(=O)C(=CNC2CC(C)(C)NC(C)(C)C2)C(=O)N(C)C1=O,"[-0.195341, -0.209576, 0.505389, -0.562202, -0.37536, 0.193104, -0.276224, 0.173375, -0.257965, 0.351878, -0.42229, -0.40879, -0.525718, 0.356085, -0.417094, -0.421995, -0.257548, 0.501854, -0.546237, -0.192152, -0.199575, 0.582819, -0.565453, 0.121172, 0.110412, 0.117602, 0.114652, 0.297928, 0.059459, 0.100258, 0.09261, 0.113582, 0.107107, 0.114881, 0.110635, 0.11651, 0.113244, 0.253014, 0.116211, 0.108405, 0.10976, 0.111001, 0.116278, 0.114063, 0.09649, 0.10605, 0.117771, 0.119545, 0.110376]"
CCC(C)C(NC(=O)C(C)(C)N(C)C1CCCCC1)C(=O)O,"[-0.326626, -0.112829, 0.039887, -0.369487, 0.000501, -0.438281, 0.488157, -0.520098, 0.192564, -0.391779, -0.398204, -0.233202, -0.229336, 0.140169, -0.188178, -0.117172, -0.11955, -0.113324, -0.197617, 0.646147, -0.544014, -0.529476, 0.096982, 0.101045, 0.10286, 0.077642, 0.067864, 0.07055, 0.108762, 0.104053, 0.107227, 0.099665, 0.272379, 0.120962, 0.115613, 0.124855, 0.116557, 0.111424, 0.124642, 0.098374, 0.082661, 0.085726, 0.045345, 0.069319, 0.065788, 0.065047, 0.063124, 0.05829, 0.060706, 0.058215, 0.061539, 0.070088, 0.090176, 0.424266]"
Oc1c(O)ccc2c1-c1c3c(cc(O)c1)CCCC3N2C,"[-0.445867, 0.18884, 0.151588, -0.519646, -0.215836, -0.226768, 0.140553, -0.145659, 0.081634, -0.094106, 0.10118, -0.335521, 0.330365, -0.507484, -0.271981, -0.158208, -0.116258, -0.1756, 0.106078, -0.169393, -0.218533, 0.391722, 0.41586, 0.126256, 0.108802, 0.125841, 0.393862, 0.132386, 0.08151, 0.082088, 0.072563, 0.074312, 0.080068, 0.086125, 0.02799, 0.10473, 0.086765, 0.10974]"
O=C(O)c1snc(-c2ccccc2F)c1C(=O)O,"[-0.543821, 0.68728, -0.538437, -0.098197, 0.284013, -0.39146, 0.24987, -0.096868, -0.096817, -0.12405, -0.053349, -0.234315, 0.286696, -0.153117, -0.171825, 0.673131, -0.544739, -0.535819, 0.448824, 0.127086, 0.115296, 0.118477, 0.150418, 0.441724]"
O=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21,"[-0.409928, 0.43077, -0.260677, -0.112698, -0.169949, 0.021774, 0.149624, 0.033384, -0.120044, -0.082492, -0.067912, -0.07755, -0.122623, -0.221567, 0.323605, -0.027155, -0.083961, -0.078671, -0.035899, -0.085255, -0.090705, -0.084672, 0.132377, 0.135317, 0.131112, 0.089739, 0.103902, 0.112906, 0.109453, 0.118227, 0.120314, 0.117938, 0.116593, 0.119094, 0.16331, 0.122438, 0.121485, 0.116979, 0.122128, 0.119288]"
ClCS(=O)(=O)NCc1cc(OC)c(OC)c(OC)c1,"[-0.095592, -0.253306, 1.186869, -0.574499, -0.563912, -0.537579, 0.011927, 0.104622, -0.293324, 0.18279, -0.198337, -0.129824, 0.002083, -0.215425, -0.14138, 0.181483, -0.195802, -0.129508, -0.291576, 0.171535, 0.165475, 0.309533, 0.07626, 0.074393, 0.133823, 0.10156, 0.090337, 0.099301, 0.110019, 0.096801, 0.096976, 0.098516, 0.102205, 0.090173, 0.133383]"
CC(=O)c1c(C)cc(C)c(CS(=O)(=O)c2nccs2)c1C,"[-0.48219, 0.538321, -0.482501, -0.166893, 0.153265, -0.379025, -0.232845, 0.132047, -0.378644, -0.016115, -0.315251, 1.087254, -0.569975, -0.573213, -0.033804, -0.298157, 0.045769, -0.211525, 0.179199, 0.104704, -0.380293, 0.158544, 0.139738, 0.14979, 0.124975, 0.12058, 0.12654, 0.114393, 0.119005, 0.130375, 0.121705, 0.146788, 0.143683, 0.122484, 0.175409, 0.121774, 0.125316, 0.138771]"
S(c1nc(=O)c(OC)c[nH]1)CCC(F)=C(F)F,"[-0.112782, 0.358476, -0.509649, 0.501597, -0.526293, 0.044881, -0.159103, -0.136415, -0.076241, -0.280107, -0.116136, -0.176263, 0.047062, -0.12001, 0.312207, -0.136317, -0.138859, 0.095227, 0.097616, 0.117686, 0.128037, 0.327048, 0.11424, 0.106886, 0.11585, 0.121363]"
CN1CCN2c3ccccc3Cc3ccsc3C2C1,"[-0.223939, -0.172026, -0.05279, -0.049474, -0.210522, 0.122251, -0.186302, -0.10152, -0.11634, -0.149643, 0.039789, -0.182458, 0.062031, -0.169562, -0.193291, 0.043106, -0.086162, 0.09397, -0.088087, 0.099006, 0.100295, 0.0762, 0.079888, 0.052261, 0.084348, 0.058247, 0.111115, 0.102416, 0.100777, 0.103206, 0.100282, 0.089839, 0.125368, 0.151165, 0.048861, 0.060991, 0.076701]"
NC(CO)c1ccc(Cl)c(I)c1,"[-0.729077, 0.14093, 0.046213, -0.558732, 0.059623, -0.122762, -0.138161, 0.11513, -0.120034, -0.000284, -0.076879, -0.15134, 0.299258, 0.28821, 0.063314, 0.055268, 0.055924, 0.384696, 0.12246, 0.141081, 0.125161]"
CC(C)(SCc1ccncc1)[C@@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N,"[-0.396867, 0.199298, -0.395646, -0.19954, -0.179696, 0.160529, -0.200476, 0.097167, -0.386911, 0.099145, -0.20148, 0.025667, -0.669388, 0.47443, -0.537118, -0.197955, -0.100901, 0.256178, -0.234281, -0.255991, 0.102212, 0.281882, -0.469563, 0.125798, 0.115478, 0.121521, 0.120895, 0.118273, 0.121945, 0.116579, 0.118816, 0.130375, 0.08936, 0.089342, 0.134541, 0.070585, 0.298711, 0.305055, 0.106127, 0.102172, 0.063918, 0.137778, 0.135306, 0.106728]"
[O-][N+](=O)C12C3([N+]([O-])=O)C4C5C([N+]([O-])=O)(C1C4)C1C2CC3C51,"[-0.351731, 0.563883, -0.361443, 0.03452, 0.028723, 0.563599, -0.363966, -0.357633, -0.037394, -0.061537, 0.055005, 0.57655, -0.376575, -0.382648, -0.094466, -0.199758, -0.089014, -0.032216, -0.196226, -0.060475, -0.045301, 0.111025, 0.110435, 0.118435, 0.107617, 0.113597, 0.108813, 0.106256, 0.112287, 0.099794, 0.102846, 0.096998]"
O=C(O)CCCC(=O)Nc1scc2c1c(=O)oc1ccccc21,"[-0.513104, 0.694342, -0.575261, -0.310859, -0.079429, -0.286216, 0.601982, -0.52518, -0.388938, 0.203415, 0.091917, -0.261397, 0.075863, -0.262562, 0.592247, -0.523014, -0.254208, 0.234158, -0.203996, -0.071574, -0.120411, -0.108184, -0.048237, 0.424965, 0.132512, 0.116322, 0.07357, 0.096259, 0.132354, 0.107964, 0.316316, 0.164022, 0.140117, 0.110763, 0.11057, 0.112912]"
Cc1ccc(NC2=Nn3c(nnc3C(F)(F)F)SC2)cc1,"[-0.376939, 0.159836, -0.146692, -0.168971, 0.197256, -0.387087, 0.396565, -0.394246, 0.133077, 0.144249, -0.274757, -0.229103, -0.00864, 0.753269, -0.226087, -0.245733, -0.247022, 0.0312, -0.255573, -0.176777, -0.143291, 0.119826, 0.122548, 0.12102, 0.11395, 0.125303, 0.321047, 0.155165, 0.143183, 0.126449, 0.116976]"
COC(=O)c1ccc(CNC(=O)Nn2cnc3ccccc23)cc1,"[-0.123571, -0.251192, 0.560962, -0.531641, -0.074559, -0.077532, -0.147976, 0.084241, -0.009325, -0.444449, 0.649031, -0.586536, -0.39352, 0.034542, 0.105055, -0.414595, 0.139627, -0.154001, -0.102275, -0.080634, -0.159718, 0.05327, -0.140867, -0.072717, 0.103601, 0.109246, 0.10173, 0.113218, 0.117263, 0.104691, 0.085386, 0.270207, 0.312534, 0.130941, 0.126513, 0.102342, 0.105482, 0.122849, 0.117402, 0.114972]"
CCC(C)C(C)(O)CNC(=O)c1cccnc1Cl,"[-0.328036, -0.099718, -0.027863, -0.356037, 0.328559, -0.434597, -0.583305, -0.05079, -0.397607, 0.535003, -0.554164, -0.135645, -0.035714, -0.149405, 0.114183, -0.364868, 0.273647, -0.111573, 0.101122, 0.10196, 0.102226, 0.056243, 0.07238, 0.058379, 0.107651, 0.108575, 0.106714, 0.119573, 0.125832, 0.121088, 0.371611, 0.079906, 0.096998, 0.292106, 0.129452, 0.126977, 0.099139]"
CC(=O)Nc1ccccc1OS(=O)(=O)N(C)C1CCCCC1,"[-0.478241, 0.646775, -0.588721, -0.426345, 0.132585, -0.171194, -0.087407, -0.088985, -0.171716, 0.179455, -0.36016, 1.235867, -0.534414, -0.547018, -0.30286, -0.203073, 0.139726, -0.179397, -0.111184, -0.126975, -0.115321, -0.18864, 0.12532, 0.157577, 0.157675, 0.316077, 0.126328, 0.110759, 0.110147, 0.136857, 0.120653, 0.120622, 0.100881, 0.03653, 0.080014, 0.069685, 0.071335, 0.068419, 0.070842, 0.060722, 0.070899, 0.068408, 0.078906, 0.088586]"
O=C1O[C@@H]2[C@@H](C1=C)[C@H](O)[C@H]1C(C)=CC[C@@H](O)[C@]1(C)C2,"[-0.512573, 0.570532, -0.319336, 0.192708, -0.156948, -0.026785, -0.264334, 0.217401, -0.537889, -0.135348, 0.113181, -0.370805, -0.188598, -0.165771, 0.204644, -0.558589, 0.103409, -0.380939, -0.255301, 0.052068, 0.094871, 0.149103, 0.147408, 0.059006, 0.376093, 0.068614, 0.105402, 0.109299, 0.115787, 0.095715, 0.096733, 0.088073, 0.02484, 0.363953, 0.112568, 0.106706, 0.111869, 0.097043, 0.09619]"
CCCSc1csc2c1C(=O)N(CCC)CC2,"[-0.330399, -0.056062, -0.140061, -0.131326, 0.054295, -0.238061, 0.086096, 0.035284, -0.149064, 0.48062, -0.544976, -0.176817, -0.022735, -0.094551, -0.329726, -0.011994, -0.186038, 0.096241, 0.099395, 0.099261, 0.072748, 0.072498, 0.086189, 0.101865, 0.162331, 0.08067, 0.071182, 0.072548, 0.074166, 0.101248, 0.102716, 0.093009, 0.08553, 0.067224, 0.113719, 0.102975]"
O=C(NN=C1c2c(c(OC)c3occc3c2OC)OC(C)(C)C1)N,"[-0.582087, 0.718112, -0.331412, -0.181692, 0.21327, -0.203594, 0.142811, 0.040462, -0.176401, -0.129874, 0.109416, -0.160842, 0.038617, -0.224161, -0.10951, 0.199935, -0.236453, -0.126001, -0.271281, 0.393923, -0.420874, -0.433269, -0.296193, -0.76847, 0.276954, 0.098634, 0.100941, 0.097331, 0.120787, 0.150045, 0.080661, 0.099218, 0.083524, 0.123427, 0.123036, 0.126263, 0.130253, 0.130151, 0.121052, 0.112242, 0.119253, 0.353487, 0.348307]"
O=c1cn[nH]c(SCc2c(F)cccc2Cl)n1,"[-0.515911, 0.54313, -0.076162, -0.119751, -0.194752, 0.33798, -0.079995, -0.148855, -0.086305, 0.264901, -0.144367, -0.231845, -0.038405, -0.183761, 0.118026, -0.07683, -0.491452, 0.135475, 0.323032, 0.138936, 0.131619, 0.144877, 0.117193, 0.133223]"
Cc1ccc(-c2nc(Cl)c(C#N)c(N)c2C#N)cc1,"[-0.379898, 0.175158, -0.155448, -0.102111, 0.002921, 0.262913, -0.41239, 0.310283, -0.064622, -0.190787, 0.292778, -0.426774, 0.339517, -0.607161, -0.177518, 0.290486, -0.435631, -0.107463, -0.155817, 0.121617, 0.124387, 0.121047, 0.113533, 0.114835, 0.360673, 0.35994, 0.109722, 0.115811]"
Cc1ccc2c(c1)C1OCCC1C(c1ccco1)N2,"[-0.367698, 0.127914, -0.154528, -0.209654, 0.19095, -0.069576, -0.183706, 0.169668, -0.331787, 0.073302, -0.190901, -0.075191, 0.077171, 0.160679, -0.251084, -0.20482, 0.020391, -0.149871, -0.424373, 0.109953, 0.111372, 0.113372, 0.10573, 0.112917, 0.110686, 0.034811, 0.047736, 0.050697, 0.088955, 0.084819, 0.082212, 0.06085, 0.152966, 0.141352, 0.114826, 0.26986]"
O=c1n(C2OC(CO)C(O)C2O)c(N(C)C)cc(=O)[nH]1,"[-0.567038, 0.652091, -0.274385, 0.227879, -0.331227, 0.107289, 0.036878, -0.537562, 0.13811, -0.566501, 0.108825, -0.54655, 0.343345, -0.137878, -0.21988, -0.222473, -0.455055, 0.610361, -0.562707, -0.484262, 0.065361, 0.068405, 0.054296, 0.084404, 0.352078, 0.06179, 0.390394, 0.08305, 0.374313, 0.108335, 0.112963, 0.091525, 0.112543, 0.093176, 0.113471, 0.166806, 0.347828]"
Cc1c(C(N)C2CCN(C)CC2)c2ccccc2n1C,"[-0.380513, 0.150156, -0.178678, 0.182213, -0.713833, -0.004429, -0.176781, -0.015378, -0.178681, -0.235382, -0.017976, -0.183721, -0.03143, -0.13368, -0.140156, -0.115089, -0.197304, 0.100759, -0.038146, -0.208596, 0.122803, 0.122314, 0.123102, 0.047274, 0.265357, 0.282244, 0.054934, 0.078195, 0.074915, 0.044507, 0.049706, 0.098322, 0.07018, 0.095494, 0.036072, 0.065969, 0.072995, 0.073585, 0.09842, 0.098823, 0.099354, 0.108254, 0.124118, 0.10299, 0.106716]"
CNC(C)C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O,"[-0.174443, -0.410006, 0.070866, -0.382201, 0.51989, -0.525746, -0.456418, 0.152689, 0.098398, -0.060969, -0.196941, 0.174967, -0.108317, -0.156779, -0.12383, 0.655767, -0.509268, -0.533454, 0.095478, 0.069417, 0.096414, 0.247892, 0.072003, 0.119447, 0.113493, 0.123868, 0.314706, 0.152347, 0.142408, 0.418322]"
N#CC(C(=O)c1ccn(-c2ccccc2)n1)c1nnc2n1CCCCC2,"[-0.430389, 0.319988, -0.167835, 0.423189, -0.410513, 0.036, -0.222803, -0.067092, 0.167776, 0.137661, -0.152402, -0.073597, -0.101263, -0.077532, -0.176266, -0.263513, 0.204674, -0.281118, -0.318377, 0.271831, -0.11028, -0.013254, -0.148811, -0.131187, -0.117021, -0.19891, 0.147443, 0.132338, 0.140611, 0.126141, 0.116119, 0.109961, 0.112834, 0.123765, 0.08521, 0.094105, 0.091822, 0.0835, 0.076315, 0.073995, 0.085175, 0.075236, 0.106606, 0.119864]"
CCN1C(N2CCCNCC2)=Nc2ccccc2S1(=O)=O,"[-0.35451, 0.049128, -0.314257, 0.45902, -0.25885, -0.002863, -0.164145, 0.019789, -0.439873, -0.006326, -0.030415, -0.517388, 0.264381, -0.161621, -0.055076, -0.113435, -0.066531, -0.212688, 1.161125, -0.575491, -0.565893, 0.118876, 0.117529, 0.112607, 0.085005, 0.085894, 0.062182, 0.072141, 0.082889, 0.078289, 0.025787, 0.06378, 0.2466, 0.048276, 0.059142, 0.065191, 0.087263, 0.126726, 0.108428, 0.116404, 0.122911]"
CC(C)Sc1nc(N)c(S(=O)(=O)c2ccccc2)s1,"[-0.364808, 0.144103, -0.371926, -0.06498, 0.157694, -0.420096, 0.459072, -0.640355, -0.41262, 1.068283, -0.569156, -0.575346, -0.103457, -0.083748, -0.090367, -0.077501, -0.085453, -0.089192, 0.072424, 0.119782, 0.127708, 0.115894, 0.075615, 0.114492, 0.113021, 0.119237, 0.342936, 0.348404, 0.113176, 0.113971, 0.110214, 0.114255, 0.118724]"
Cc1ccc(C(O)C(n2cccn2)n2cccn2)cc1,"[-0.375816, 0.162669, -0.153329, -0.125886, 0.008239, 0.144951, -0.531778, 0.066804, 0.109871, -0.071652, -0.238801, -0.002418, -0.317518, 0.106678, -0.074336, -0.230683, -0.000987, -0.314027, -0.132484, -0.149894, 0.117817, 0.118615, 0.118838, 0.109697, 0.104713, 0.071075, 0.375651, 0.107209, 0.127868, 0.146114, 0.121127, 0.12358, 0.141078, 0.119607, 0.10518, 0.112227]"
P(=O)(OCC)(OCC)C(OC(=O)NC(F)(F)F)(C)C,"[1.122439, -0.737365, -0.425428, 0.153386, -0.37037, -0.425209, 0.151189, -0.364621, 0.178974, -0.333771, 0.788793, -0.559977, -0.665221, 0.956886, -0.263118, -0.270223, -0.255043, -0.412226, -0.411815, 0.068233, 0.068796, 0.113695, 0.123322, 0.11533, 0.057429, 0.060413, 0.11284, 0.111511, 0.12545, 0.376074, 0.129201, 0.139322, 0.132964, 0.134268, 0.135964, 0.137909]"
Cc1ccc(C2=NC(C)(C)NC(c3ccccc3O)C2)cc1,"[-0.378159, 0.159182, -0.161206, -0.13195, 0.002566, 0.285418, -0.464034, 0.460138, -0.435876, -0.419241, -0.52168, 0.157398, -0.068271, -0.11907, -0.150953, -0.083257, -0.261604, 0.28069, -0.504828, -0.268242, -0.136201, -0.166985, 0.120866, 0.120681, 0.118704, 0.11313, 0.111302, 0.119714, 0.12175, 0.126079, 0.116027, 0.115325, 0.124511, 0.259496, 0.036359, 0.102751, 0.106733, 0.109903, 0.133895, 0.411001, 0.110237, 0.117918, 0.116015, 0.113767]"
COc1ncccc1CNc1nc2ccccc2c(=O)n1C1CC1,"[-0.127342, -0.210542, 0.359996, -0.424355, 0.103787, -0.186611, -0.073424, -0.071553, 0.013925, -0.423145, 0.486269, -0.538587, 0.253672, -0.182965, -0.063764, -0.13267, -0.074321, -0.165522, 0.494652, -0.53332, -0.218247, 0.105968, -0.229759, -0.264334, 0.107119, 0.101022, 0.100355, 0.091412, 0.120496, 0.121995, 0.086915, 0.075406, 0.263906, 0.118928, 0.10592, 0.108047, 0.109889, 0.080641, 0.13527, 0.1251, 0.128063, 0.121711]"
CC(C)(C)N(C(=O)O)C1CCC(c2cccc(F)c2F)CNC1=O,"[-0.418656, 0.383706, -0.429036, -0.406785, -0.287473, 0.736364, -0.654189, -0.530662, 0.013933, -0.171223, -0.166778, -0.015702, -0.019428, -0.160406, -0.081917, -0.2157, 0.183478, -0.139735, 0.120368, -0.114798, -0.01021, -0.408682, 0.511246, -0.552408, 0.118424, 0.114286, 0.109679, 0.111318, 0.113649, 0.125302, 0.120476, 0.114162, 0.126629, 0.419435, 0.097762, 0.095475, 0.082133, 0.076405, 0.089659, 0.073752, 0.113786, 0.114044, 0.146692, 0.086371, 0.080336, 0.304914]"
O=c1[nH]c2cccc(I)c2c(=O)o1,"[-0.578636, 0.746527, -0.456336, 0.275742, -0.205865, -0.009993, -0.155502, 0.089161, -0.046266, -0.208511, 0.610768, -0.477052, -0.330584, 0.359306, 0.137047, 0.124697, 0.125498]"
Cc1ccc(CC2(c3ccc(C)o3)N=C(N)NC2=O)o1,"[-0.404778, 0.264214, -0.288162, -0.249327, 0.212198, -0.240716, 0.120204, 0.158004, -0.223498, -0.286557, 0.282423, -0.401983, -0.200072, -0.619404, 0.586202, -0.680695, -0.501423, 0.536793, -0.497411, -0.216501, 0.133823, 0.127662, 0.126802, 0.145292, 0.144071, 0.12236, 0.109683, 0.145422, 0.146618, 0.127386, 0.126492, 0.14033, 0.354168, 0.345351, 0.355029]"
O=C(O)CCc1ncn(-c2cccc(Cl)c2)n1,"[-0.53262, 0.696387, -0.563937, -0.296661, -0.175398, 0.342231, -0.46018, 0.111035, 0.107537, 0.177335, -0.174788, -0.043669, -0.175211, 0.178265, -0.128217, -0.251557, -0.364726, 0.419072, 0.129636, 0.131547, 0.117925, 0.112691, 0.131588, 0.122378, 0.116186, 0.132956, 0.140196]"
N#Cc1cc(Cl)c(NCC2CCCO2)cc1C#N,"[-0.431112, 0.270655, 0.005534, -0.143817, 0.052095, -0.052596, 0.200054, -0.335856, -0.076914, 0.17587, -0.189615, -0.155452, 0.075129, -0.327507, -0.20062, 0.047832, 0.272572, -0.411257, 0.147766, 0.301705, 0.089133, 0.078984, 0.042824, 0.073583, 0.08999, 0.087746, 0.066209, 0.045371, 0.056707, 0.144986]"
C#CC(C)OC(=O)C1(c2ccc(F)cc2)CCOCC1,"[-0.334231, -0.040846, 0.279088, -0.392373, -0.29543, 0.566204, -0.517954, -0.00915, 0.037761, -0.108313, -0.225621, 0.301338, -0.169495, -0.229361, -0.103202, -0.216084, 0.072027, -0.305012, 0.068985, -0.216301, 0.249148, 0.076068, 0.131719, 0.128227, 0.131406, 0.111766, 0.141719, 0.143152, 0.111002, 0.090994, 0.097063, 0.071197, 0.044409, 0.071328, 0.042875, 0.094963, 0.100932]"
CC(=O)N[C@@H]1[C@H](N)C=C(C(O)O)O[C@H]1C(=O)N(C)C,"[-0.485552, 0.633369, -0.606002, -0.457385, 0.067407, 0.18513, -0.712869, -0.325621, 0.140822, 0.411145, -0.609448, -0.600046, -0.238659, 0.049134, 0.434079, -0.568042, -0.039786, -0.224024, -0.230868, 0.147462, 0.154494, 0.147368, 0.287631, 0.067408, 0.07317, 0.283684, 0.283541, 0.132447, 0.04707, 0.39786, 0.402961, 0.080301, 0.117253, 0.111554, 0.111261, 0.114375, 0.10544, 0.111938]"
O=C(O)Cc1cccc2c(=O)c3cccc(C(F)(F)F)c3oc12,"[-0.573088, 0.702739, -0.538046, -0.311513, 0.035062, -0.109528, -0.10729, -0.07364, -0.1322, 0.413095, -0.483558, -0.134513, -0.042567, -0.11059, -0.037641, -0.238977, 0.780072, -0.243346, -0.251556, -0.246001, 0.258914, -0.186273, 0.199212, 0.422419, 0.142859, 0.147196, 0.118933, 0.114423, 0.116604, 0.120802, 0.12158, 0.126417]"
NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1,"[-0.70141, 0.597838, -0.688335, 1.196211, -0.624203, -0.59568, -0.109576, -0.048909, -0.155872, 0.175943, -0.124838, -0.152016, -0.054296, -0.21906, -0.055576, 0.046335, -0.305631, 0.041166, -0.058616, 0.354063, 0.337533, 0.131159, 0.141578, 0.138062, 0.130442, 0.093647, 0.075554, 0.054413, 0.074899, 0.082822, 0.056402, 0.094421, 0.07153]"
ClC1(c2ccccc2)C(=O)N(C(=O)OCC)CCC1,"[-0.153022, 0.087656, 0.04039, -0.129558, -0.091717, -0.100783, -0.092643, -0.134846, 0.485221, -0.465094, -0.278492, 0.689577, -0.550054, -0.310624, 0.126135, -0.362121, -0.00575, -0.152956, -0.190264, 0.116743, 0.106072, 0.104586, 0.107527, 0.101372, 0.067567, 0.068797, 0.118383, 0.114491, 0.114796, 0.074527, 0.092258, 0.103233, 0.084485, 0.107545, 0.106562]"
Cc1nn(C)c(N(Cc2cccs2)C(C)C)c1N,"[-0.362077, 0.12894, -0.417195, 0.140278, -0.239366, 0.052231, -0.224885, -0.043255, 0.02247, -0.191836, -0.122744, -0.208948, 0.056511, 0.213316, -0.385254, -0.397417, 0.025564, -0.625849, 0.11706, 0.113687, 0.130407, 0.124476, 0.107523, 0.11043, 0.079889, 0.087535, 0.127777, 0.121871, 0.149079, 0.04538, 0.109062, 0.115031, 0.110384, 0.104729, 0.122366, 0.110194, 0.302111, 0.290528]"
Cc1cc(C)c2c(c1Br)OCC(=O)N2C,"[-0.367136, 0.130904, -0.234587, 0.097646, -0.367198, -9.5e-05, 0.128584, -0.060231, -0.093499, -0.213706, -0.064666, 0.481358, -0.536727, -0.112782, -0.20573, 0.118997, 0.119283, 0.124157, 0.118461, 0.1218, 0.119026, 0.12668, 0.122995, 0.101492, 0.121252, 0.104748, 0.118972]"
O=c1[nH]c2c(ncnc2-n2c(CC)ncc2)n2c(CC)ncc12,"[-0.526315, 0.521242, -0.361172, 0.018597, 0.289701, -0.388473, 0.251445, -0.395025, 0.274095, -0.106489, 0.323816, -0.165371, -0.309531, -0.443068, -0.021716, -0.132644, -0.086325, 0.341359, -0.167273, -0.308281, -0.405747, 0.002307, -0.064984, 0.3119, 0.09331, 0.094162, 0.111287, 0.111291, 0.109545, 0.097287, 0.123352, 0.139804, 0.106195, 0.105851, 0.105276, 0.109553, 0.104921, 0.136119]"
S=C(N1c2c(cccc2)CC1C)NC(=O)c1occc1,"[-0.525412, 0.399844, -0.138477, 0.1382, 0.043669, -0.148803, -0.112219, -0.09289, -0.169143, -0.212978, 0.177014, -0.387125, -0.431823, 0.497242, -0.492807, 0.05046, -0.119487, 0.066616, -0.195785, -0.178385, 0.116007, 0.104793, 0.109781, 0.117395, 0.105307, 0.108639, 0.068592, 0.123598, 0.108393, 0.126229, 0.307324, 0.124424, 0.150701, 0.161108]"
Cc1nc(-c2ccccc2Br)ncc1C#N,"[-0.415329, 0.357704, -0.42103, 0.392721, -0.047159, -0.091159, -0.097833, -0.064542, -0.137753, 0.094811, -0.11349, -0.384841, 0.13984, -0.103693, 0.290211, -0.430621, 0.14855, 0.147495, 0.145527, 0.120158, 0.11451, 0.116482, 0.125826, 0.113611]"
O=c1n2c3c([nH]1)cccc3CN(C=C(C)C)[C@H](C)[C@@H]2C,"[-0.600383, 0.619019, -0.222447, 0.042279, 0.163516, -0.438109, -0.202444, -0.107465, -0.177662, 0.019115, -0.052628, -0.191586, -0.123631, 0.152138, -0.381991, -0.365997, 0.106453, -0.378897, 0.138948, -0.381952, 0.343803, 0.124864, 0.104371, 0.110684, 0.075052, 0.053973, 0.070776, 0.11434, 0.113209, 0.113208, 0.106354, 0.116531, 0.113728, 0.047321, 0.118614, 0.120868, 0.111092, 0.068087, 0.122516, 0.119644, 0.11469]"
N=C(Nc1ccccc1)Nc1nc(=O)c2ccccc2s1,"[-0.75389, 0.608211, -0.456709, 0.247017, -0.204921, -0.07368, -0.13308, -0.073082, -0.208865, -0.392885, 0.393131, -0.523758, 0.556646, -0.520595, -0.092535, -0.072253, -0.099323, -0.062314, -0.135486, 0.063709, -0.052525, 0.3274, 0.283123, 0.123816, 0.108899, 0.105428, 0.107088, 0.120584, 0.338047, 0.122167, 0.114786, 0.115307, 0.120545]"
Clc1cc2n3ncc(C(=O)NC=O)c3n[n+]([O-])c2cc1,"[-0.079715, 0.195486, -0.219332, 0.159967, 0.081386, -0.269927, 0.054445, -0.241825, 0.573179, -0.535408, -0.4398, 0.477437, -0.483473, 0.234645, -0.320321, 0.471575, -0.394444, -0.004176, -0.076051, -0.143055, 0.15722, 0.142384, 0.302357, 0.067786, 0.145414, 0.144245]"
COc1cccc(CNC2=NC=NC3=NC=CC23)c1OC,"[-0.127053, -0.208828, 0.163815, -0.206397, -0.079374, -0.161981, -0.005592, -0.003167, -0.334759, 0.44754, -0.525883, 0.312396, -0.486185, 0.401192, -0.425754, 0.048114, -0.204206, -0.187358, 0.068264, -0.221155, -0.133564, 0.098871, 0.087893, 0.099003, 0.133471, 0.107759, 0.112355, 0.080397, 0.100697, 0.274344, 0.082011, 0.109719, 0.121055, 0.158205, 0.1102, 0.100282, 0.093673]"
COc1cc(C2CCCC2)nc(C(N)C(C)C)n1,"[-0.131625, -0.216559, 0.455524, -0.36767, 0.298315, -0.028922, -0.144795, -0.124163, -0.121621, -0.141521, -0.477414, 0.398222, 0.080844, -0.714784, 0.069001, -0.363337, -0.357581, -0.508747, 0.102144, 0.102539, 0.109048, 0.149953, 0.066214, 0.072866, 0.074638, 0.064418, 0.068554, 0.067308, 0.066015, 0.070104, 0.075671, 0.064133, 0.284286, 0.291434, 0.047984, 0.103318, 0.105076, 0.104899, 0.104119, 0.096352, 0.105758]"
O=c1nc[nH]c(O)c1C(c1ccccc1)c1c(O)[nH]cnc1=O,"[-0.508629, 0.546699, -0.487237, 0.295652, -0.380792, 0.420669, -0.501466, -0.283127, 0.015364, 0.082413, -0.14862, -0.09593, -0.118227, -0.084509, -0.151107, -0.302217, 0.44479, -0.480639, -0.360689, 0.285325, -0.491087, 0.554156, -0.535273, 0.097323, 0.333996, 0.423801, 0.104719, 0.107191, 0.102152, 0.100757, 0.100934, 0.094692, 0.383679, 0.335637, 0.099599]"
O=C1NC2(CCC3CN(Cc4ccccc4)CC23)Nc2ccccc21,"[-0.586876, 0.552468, -0.486381, 0.377256, -0.225955, -0.14815, 0.014419, -0.053537, -0.199638, -0.072051, 0.086547, -0.157378, -0.096871, -0.11317, -0.097727, -0.136722, -0.047613, -0.124895, -0.46031, 0.254568, -0.22472, -0.057521, -0.154974, -0.065306, -0.167008, 0.312688, 0.097241, 0.10033, 0.073036, 0.07803, 0.057136, 0.054262, 0.052373, 0.05, 0.079531, 0.101616, 0.101678, 0.102626, 0.103936, 0.10085, 0.069871, 0.042728, 0.079049, 0.289162, 0.122291, 0.105711, 0.107188, 0.110216]"
O=C(c1cncnc1)c1cc(Cl)cc(Cl)c1O,"[-0.469634, 0.450844, -0.110171, 0.154567, -0.384619, 0.272917, -0.386512, 0.139166, -0.125454, -0.142688, 0.143813, -0.129041, -0.174145, 0.035128, -0.080673, 0.245539, -0.456405, 0.102678, 0.092906, 0.111634, 0.139937, 0.157936, 0.412278]"
CC(C)(C)Oc1cncc(OC2CC2)c1Br,"[-0.421031, 0.439256, -0.432533, -0.431911, -0.317489, 0.204088, -0.032298, -0.296981, -0.033389, 0.180806, -0.26549, 0.165559, -0.268702, -0.274893, -0.066091, -0.041152, 0.119336, 0.126389, 0.117045, 0.119859, 0.135549, 0.117348, 0.116421, 0.126047, 0.127942, 0.108601, 0.114264, 0.072774, 0.132956, 0.117201, 0.11823, 0.122289]"
CSc1nnc2c(n1)OC(c1ccc(C)o1)Nc1ccccc1-2,"[-0.350539, -0.015276, 0.306367, -0.26721, -0.111634, 0.021792, 0.392794, -0.432382, -0.278472, 0.261833, 0.123006, -0.208209, -0.279378, 0.288532, -0.409732, -0.200875, -0.451113, 0.201088, -0.203247, -0.071607, -0.123836, -0.103902, -0.056197, 0.138992, 0.155602, 0.140058, 0.075638, 0.153249, 0.151694, 0.13602, 0.132716, 0.140117, 0.301395, 0.123597, 0.106721, 0.10978, 0.102618]"
Cc1cn(C2CC(O)C(CO)O2)c(=O)n2nnnc12,"[-0.350126, 0.006544, -0.002163, -0.18346, 0.304212, -0.301324, 0.213723, -0.56402, 0.105857, 0.043553, -0.537998, -0.339461, 0.575672, -0.527566, -0.050323, -0.114827, -0.049814, -0.31889, 0.247768, 0.130179, 0.129477, 0.130372, 0.116138, 0.077863, 0.127282, 0.122838, 0.047111, 0.38628, 0.065222, 0.060117, 0.078917, 0.370846]"
Cc1cc2ccccc2n1CCC(=O)NC1CC=CCC1C(N)=O,"[-0.39129, 0.206489, -0.358419, 0.027046, -0.140964, -0.140022, -0.116214, -0.198758, 0.10461, -0.090827, -0.001219, -0.295801, 0.578655, -0.574261, -0.448049, 0.165926, -0.18448, -0.104566, -0.1361, -0.126281, -0.163754, 0.619194, -0.709398, -0.578988, 0.139291, 0.123909, 0.128424, 0.140128, 0.105895, 0.098039, 0.099572, 0.112564, 0.087208, 0.087194, 0.111483, 0.121778, 0.289276, 0.066817, 0.093879, 0.103855, 0.094801, 0.096763, 0.084146, 0.083001, 0.098868, 0.340855, 0.349721]"
N=C1N(c2ccccc2)CCCN1c1ccccc1,"[-0.753909, 0.504008, -0.236977, 0.190145, -0.177254, -0.08627, -0.106768, -0.087248, -0.163564, -0.007415, -0.180982, -0.014225, -0.284454, 0.19396, -0.189894, -0.076418, -0.128322, -0.084311, -0.195153, 0.313889, 0.121615, 0.102121, 0.10281, 0.105971, 0.118996, 0.0614, 0.078139, 0.090254, 0.097611, 0.085329, 0.071195, 0.111364, 0.101207, 0.099739, 0.103598, 0.119811]"
[S+]1(O)C2(c3ccccc3)N(C(=O)c3c2cccc3)CC1,"[0.59179, -0.478291, 0.094099, 0.019556, -0.113702, -0.085925, -0.070556, -0.081177, -0.113445, -0.236531, 0.495589, -0.464907, -0.080751, -0.01224, -0.110311, -0.051654, -0.070983, -0.05983, 0.000684, -0.264804, 0.451832, 0.102909, 0.116944, 0.115784, 0.118511, 0.114051, 0.120728, 0.123302, 0.119173, 0.132406, 0.129805, 0.099765, 0.169196, 0.178982]"
N#Cc1c(N)nc2c(c1COCc1ccccc1)CC(N)CC2,"[-0.477318, 0.302528, -0.19278, 0.440361, -0.655304, -0.492153, 0.266812, -0.064439, 0.064541, 0.019001, -0.265459, 0.015431, 0.05537, -0.12631, -0.084455, -0.097251, -0.090212, -0.144563, -0.22874, 0.213137, -0.722648, -0.170268, -0.193632, 0.343798, 0.347092, 0.088733, 0.070847, 0.081328, 0.059781, 0.104853, 0.103591, 0.101624, 0.100989, 0.099932, 0.088606, 0.072961, 0.036966, 0.28364, 0.280096, 0.082509, 0.082991, 0.100093, 0.097918]"
NC(=O)c1ccnc(I)c1OC1CC1,"[-0.69403, 0.615206, -0.574136, -0.081257, -0.130062, 0.097208, -0.304661, 0.098618, -0.062026, 0.164475, -0.256174, 0.164081, -0.265272, -0.279521, 0.337754, 0.354166, 0.13513, 0.098529, 0.078305, 0.122736, 0.129956, 0.128274, 0.122702]"
CC(C1CC1)N(Cc1ccccc1)S(N)(=O)=O,"[-0.393782, 0.180102, -0.055838, -0.241088, -0.23129, -0.350724, -0.049731, 0.092109, -0.141976, -0.09046, -0.106945, -0.092268, -0.136665, 1.290712, -0.797718, -0.601027, -0.602944, 0.122736, 0.110528, 0.126451, 0.049459, 0.077524, 0.108466, 0.108211, 0.105851, 0.106975, 0.071075, 0.102604, 0.101971, 0.101168, 0.100703, 0.10124, 0.10666, 0.360377, 0.367532]"
Brc1nc(Br)n(CC2CCOCO2)n1,"[-0.041294, 0.309357, -0.461204, 0.244167, -0.004757, 0.12149, -0.108634, 0.194852, -0.250975, 0.089282, -0.320013, 0.227828, -0.333757, -0.342629, 0.100097, 0.133515, 0.037657, 0.100122, 0.088196, 0.074493, 0.046743, 0.047321, 0.048142]"
CC(C)(C)NC[C@H](O)CON=C1C[C@H]2CC[C@]1(C)C2(C)C,"[-0.409688, 0.375996, -0.397494, -0.418662, -0.454362, -0.066311, 0.196456, -0.565313, -0.018482, -0.132681, -0.274625, 0.185723, -0.236661, -0.03159, -0.160611, -0.176085, 0.085348, -0.371, 0.154056, -0.376451, -0.380273, 0.113842, 0.111466, 0.10944, 0.118776, 0.114971, 0.108151, 0.110992, 0.110882, 0.115039, 0.246299, 0.079434, 0.05902, 0.028802, 0.340623, 0.072088, 0.067497, 0.101137, 0.101779, 0.069608, 0.071922, 0.075766, 0.084636, 0.085674, 0.109028, 0.108611, 0.101023, 0.11215, 0.106418, 0.108549, 0.110465, 0.107305, 0.111314]"
O=C(CS(=O)(=O)c1ccccc1)Nc1nc2ccccc2s1,"[-0.505133, 0.637165, -0.449201, 1.101383, -0.562355, -0.563112, -0.119165, -0.078296, -0.088403, -0.066979, -0.087445, -0.081204, -0.412294, 0.338625, -0.45674, 0.194028, -0.163484, -0.09136, -0.107827, -0.125623, -0.019179, -0.033952, 0.16887, 0.166069, 0.123143, 0.11672, 0.113254, 0.116394, 0.123771, 0.34379, 0.129888, 0.106986, 0.111433, 0.120235]"
COc1ccc(Cc2c3cc(O)c(=O)cc-3ccn2C)cc1OC,"[-0.134329, -0.189491, 0.134938, -0.210955, -0.161928, 0.104026, -0.232194, 0.156694, -0.038168, -0.276321, 0.212769, -0.46708, 0.329392, -0.574886, -0.341136, 0.119108, -0.208102, -0.027325, 0.057169, -0.236806, -0.272865, 0.160167, -0.196572, -0.127366, 0.108953, 0.096972, 0.098514, 0.123215, 0.105723, 0.112324, 0.117306, 0.123897, 0.382674, 0.127068, 0.132486, 0.115304, 0.119063, 0.12989, 0.119115, 0.130009, 0.092193, 0.093642, 0.092913]"
O=C(O)C(O)(c1ccc(F)cc1F)C(F)(F)F,"[-0.48583, 0.612421, -0.534136, 0.033047, -0.49477, -0.126039, -0.046763, -0.251775, 0.340336, -0.155495, -0.355143, 0.302103, -0.135999, 0.693264, -0.230685, -0.224997, -0.23713, 0.437049, 0.402508, 0.132318, 0.14524, 0.180476]"
NC1(C(=O)O)CCN(Cc2cccn2S(=O)(=O)c2ccccc2)C1,"[-0.729864, 0.181768, 0.626204, -0.547087, -0.530075, -0.204101, -0.01922, -0.181968, -0.098227, 0.139863, -0.228196, -0.183942, -0.07252, -0.212391, 1.12953, -0.538326, -0.54318, -0.118321, -0.067895, -0.082883, -0.054531, -0.085034, -0.075513, -0.111268, 0.298674, 0.305084, 0.421974, 0.0991, 0.099642, 0.064638, 0.050431, 0.06571, 0.076057, 0.131432, 0.131652, 0.124181, 0.121868, 0.120052, 0.1119, 0.12001, 0.12617, 0.065979, 0.072621]"
Ic1ncn2ccsc12,"[-0.053668, 0.040784, -0.388096, 0.081052, 0.032909, -0.025161, -0.211553, 0.085994, -0.007434, 0.125398, 0.145184, 0.174591]"
O=S(=O)(NCC1CCCN1)c1ncccc1Cl,"[-0.578435, 1.143691, -0.553134, -0.534528, -0.021009, 0.152467, -0.179914, -0.143191, 0.013314, -0.476139, -0.005995, -0.281398, 0.095949, -0.102795, -0.094071, 0.118643, -0.080542, 0.308728, 0.069073, 0.088222, 0.039604, 0.074088, 0.074333, 0.070121, 0.068667, 0.067173, 0.051856, 0.240843, 0.100864, 0.13318, 0.140335]"
COC(=O)c1cc(OC)c2c(OC(C)=O)c(OC)c(OC)cc2c1,"[-0.12746, -0.253285, 0.570217, -0.527773, -0.050806, -0.22974, 0.240163, -0.244638, -0.134244, -0.119694, 0.138485, -0.286721, 0.696461, -0.497476, -0.526006, 0.06254, -0.19743, -0.13963, 0.183037, -0.174201, -0.131882, -0.295919, 0.11349, -0.153141, 0.103481, 0.11008, 0.102187, 0.136705, 0.090567, 0.104001, 0.091223, 0.155802, 0.166867, 0.162382, 0.105248, 0.099833, 0.088918, 0.101846, 0.101336, 0.11236, 0.132306, 0.120512]"
O1C2(OCC(C)(C)C1)C[C@@]1(C)[C@@](C)(C2)C[C@@H](O)[C@H]1C,"[-0.346435, 0.470809, -0.356972, 0.020696, 0.157947, -0.387273, -0.386938, 0.026984, -0.312845, 0.124007, -0.376312, 0.162098, -0.37635, -0.318123, -0.269876, 0.238939, -0.567126, -0.051113, -0.346976, 0.05448, 0.079905, 0.108311, 0.110527, 0.109132, 0.108175, 0.108666, 0.110136, 0.08182, 0.053323, 0.098652, 0.111117, 0.10854, 0.101561, 0.106176, 0.102246, 0.108717, 0.10345, 0.103795, 0.107156, 0.090734, 0.089476, 0.032502, 0.344022, 0.057672, 0.102552, 0.099315, 0.102704]"
NC(=O)c1cn2cc(-c3cccs3)n(CC3CC3)c(=O)c2n1,"[-0.669986, 0.585653, -0.5999, 0.024466, -0.098635, 0.089773, -0.162512, 0.123813, -0.043393, -0.148242, -0.114592, -0.183307, 0.094343, -0.113404, -0.036011, -0.02518, -0.234821, -0.241413, 0.419426, -0.514004, 0.128059, -0.391014, 0.350324, 0.337457, 0.150831, 0.143365, 0.137944, 0.129662, 0.15541, 0.083517, 0.094157, 0.087364, 0.112749, 0.115938, 0.105628, 0.106535]"
ClC1=CC2Oc3c(c(O)ccc3)C(=O)C2C1(O)C(=O)OC,"[-0.063463, 0.07886, -0.210039, 0.215951, -0.256427, 0.279707, -0.294565, 0.359487, -0.472459, -0.300582, -0.00347, -0.261903, 0.47703, -0.447766, -0.261317, 0.17651, -0.53575, 0.512946, -0.48473, -0.247056, -0.124128, 0.162977, 0.064257, 0.412348, 0.132555, 0.109307, 0.138314, 0.129909, 0.383746, 0.115245, 0.106914, 0.107592]"
FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21,"[-0.218638, 0.130193, -0.252819, 0.183659, -0.358338, 0.278004, -0.231842, -0.013879, -0.215088, -0.074375, 0.084428, -0.137907, -0.095993, -0.113869, -0.094261, -0.157043, -0.016794, -0.236697, -0.022781, -0.126235, -0.104544, -0.106055, -0.134159, -0.002513, 0.048438, 0.055532, 0.098486, 0.097732, 0.049389, 0.101381, 0.095187, 0.044123, 0.061259, 0.079943, 0.05076, 0.103849, 0.102284, 0.100343, 0.099879, 0.10342, 0.059592, 0.070307, 0.085153, 0.104704, 0.103098, 0.105648, 0.104763, 0.112273]"
O=C1NCCCc2[nH]c(C3CCc4ccccc4O3)nc21,"[-0.596265, 0.527716, -0.433692, 0.024108, -0.142234, -0.184419, 0.15138, -0.326467, 0.276586, 0.130943, -0.192046, -0.149126, -0.013451, -0.135154, -0.13956, -0.087558, -0.222759, 0.213431, -0.268013, -0.445175, -0.042467, 0.310244, 0.080547, 0.063218, 0.085904, 0.080449, 0.098556, 0.094886, 0.323723, 0.077314, 0.110643, 0.097854, 0.095904, 0.088836, 0.109518, 0.103314, 0.105009, 0.128302]"
CC(C)(N)c1nnc(NC(=O)C2CCCO2)s1,"[-0.404071, 0.353954, -0.406661, -0.710476, 0.066926, -0.222546, -0.323169, 0.30321, -0.417057, 0.511564, -0.478887, 0.073933, -0.177254, -0.149364, 0.077093, -0.301502, 0.01329, 0.118926, 0.120529, 0.125372, 0.125948, 0.120379, 0.119851, 0.290062, 0.289769, 0.33203, 0.081124, 0.094427, 0.093519, 0.088088, 0.082932, 0.055764, 0.052299]"
BrC(=C)CC1(CC=C)C(=O)NC(=O)NC1=O,"[-0.131741, 0.176138, -0.354922, -0.20014, -0.08755, -0.150869, -0.020278, -0.338407, 0.550612, -0.475177, -0.509132, 0.715351, -0.568001, -0.507006, 0.559868, -0.495741, 0.158954, 0.164486, 0.107283, 0.133161, 0.102968, 0.098298, 0.093442, 0.128225, 0.128039, 0.35661, 0.36553]"
N#Cc1ccc(-c2noc(-c3n[nH]c4ccccc4c3=O)n2)nc1,"[-0.427377, 0.274699, 0.009571, -0.044563, -0.137207, 0.19854, 0.263827, -0.248593, -0.050817, 0.36458, -0.044147, -0.119408, -0.109025, 0.177597, -0.185774, -0.049113, -0.099094, -0.071828, -0.092763, 0.360858, -0.47675, -0.457616, -0.30768, 0.080089, 0.134898, 0.137341, 0.309833, 0.133391, 0.117869, 0.118468, 0.124346, 0.11585]"
CCCN1CC[C@@]2(OC)OC(N)=C(C#N)[C@@H](c3ccc(F)cc3)[C@@H]2C1,"[-0.322434, -0.096383, -0.029195, -0.21281, -0.019207, -0.279854, 0.427817, -0.286303, -0.122888, -0.333648, 0.47065, -0.667691, -0.287863, 0.302325, -0.522415, -0.011201, 0.055631, -0.10948, -0.229109, 0.293796, -0.173187, -0.225306, -0.101751, -0.139179, -0.045713, 0.097378, 0.096992, 0.098269, 0.068632, 0.069774, 0.064668, 0.046946, 0.075659, 0.048881, 0.11036, 0.11609, 0.085827, 0.109883, 0.093045, 0.348305, 0.352648, 0.070708, 0.111883, 0.138544, 0.139708, 0.108179, 0.088285, 0.053953, 0.07078]"
CCOC(=O)C12CCC=C1N(Cc1ccccc1)C(=O)C2CC(=O)O,"[-0.365591, 0.122394, -0.281432, 0.56127, -0.510504, -0.052973, -0.163995, -0.10133, -0.225625, 0.112395, -0.139559, -0.044178, 0.068161, -0.154812, -0.100435, -0.110734, -0.087712, -0.118809, 0.477873, -0.513427, -0.107847, -0.297872, 0.707033, -0.577267, -0.547194, 0.117034, 0.116724, 0.118738, 0.07143, 0.064825, 0.092401, 0.085338, 0.071409, 0.085218, 0.125455, 0.083268, 0.099577, 0.102948, 0.101197, 0.10233, 0.10428, 0.106553, 0.114164, 0.138035, 0.126489, 0.424756]"
CCC(C)C(N)C(=O)Nc1c(Br)cccc1C(=O)O,"[-0.326723, -0.1012, 0.041608, -0.361036, 0.038078, -0.680155, 0.517964, -0.524953, -0.446793, 0.199026, 0.020398, -0.095235, -0.107929, -0.090422, -0.082681, -0.123385, 0.668232, -0.54831, -0.549527, 0.097472, 0.098927, 0.099789, 0.06568, 0.063907, 0.044681, 0.108311, 0.110965, 0.111161, 0.075277, 0.299019, 0.280669, 0.300819, 0.125708, 0.120714, 0.122109, 0.427833]"
CCC1(C)CC(NC(C)=O)c2cc(C(C)N)c(C)c(C)c2O1,"[-0.31734, -0.161867, 0.337907, -0.421241, -0.288438, 0.165403, -0.451246, 0.628377, -0.481218, -0.603797, -0.096793, -0.190072, -0.056049, 0.23493, -0.387227, -0.715967, 0.067306, -0.365288, -0.009832, -0.34845, 0.163682, -0.271996, 0.098312, 0.102861, 0.100517, 0.081662, 0.081897, 0.128736, 0.125574, 0.122547, 0.097855, 0.108527, 0.067391, 0.301741, 0.148301, 0.149226, 0.137222, 0.101973, 0.039599, 0.111577, 0.114623, 0.110382, 0.274244, 0.281182, 0.111634, 0.1166, 0.11521, 0.111606, 0.113127, 0.11509]"
O=C(Nc1nc(-c2ccoc2)n[nH]1)c1ncn(-c2ccccc2)n1,"[-0.504042, 0.513644, -0.422245, 0.481727, -0.549712, 0.315723, -0.065813, -0.226904, 0.023344, -0.125231, 0.012454, -0.325675, -0.204657, 0.162919, -0.40844, 0.117634, 0.13104, 0.143342, -0.177096, -0.069084, -0.100381, -0.070471, -0.158193, -0.276598, 0.337234, 0.150994, 0.121535, 0.123604, 0.328407, 0.137154, 0.122086, 0.11081, 0.110439, 0.115573, 0.124883]"
CCOC(=O)C1(C)C(=O)OC(c2ccc(Cl)cc2)C(C)(C)C1=O,"[-0.362804, 0.116098, -0.256375, 0.584633, -0.525814, -0.186281, -0.345183, 0.592047, -0.508423, -0.286041, 0.113909, 0.037158, -0.099139, -0.158753, 0.157266, -0.142838, -0.15924, -0.115587, 0.054818, -0.376398, -0.370943, 0.422009, -0.412381, 0.11832, 0.116829, 0.118359, 0.075413, 0.075142, 0.137751, 0.136317, 0.127067, 0.065233, 0.12203, 0.134926, 0.132893, 0.117765, 0.127987, 0.117957, 0.119613, 0.126723, 0.13682, 0.121117]"
O=C(OCc1ccccc1)[C@H]1[C@@H]2[C@@H](C)C(=O)N(C(=O)CO)[C@H]2CC1,"[-0.522696, 0.599384, -0.296607, 0.029848, 0.06167, -0.146046, -0.096146, -0.104362, -0.092588, -0.142373, -0.144152, -0.056774, -0.085692, -0.339388, 0.530454, -0.468375, -0.283264, 0.521849, -0.501175, -0.020881, -0.523602, 0.093424, -0.188398, -0.132191, 0.081886, 0.084671, 0.111078, 0.105706, 0.104831, 0.105207, 0.107805, 0.098822, 0.086456, 0.105797, 0.114404, 0.115596, 0.114341, 0.085589, 0.096273, 0.367412, 0.062557, 0.094817, 0.085101, 0.087727, 0.092003]"
C=CCN(CC=C)C(=O)C1(c2cc(-c3ccco3)on2)CC1,"[-0.338996, -0.049376, -0.029501, -0.166879, -0.033306, -0.051863, -0.327453, 0.468427, -0.552921, -0.019037, 0.180724, -0.309714, 0.169686, 0.129868, -0.204584, -0.195999, 0.042472, -0.136539, -0.065503, -0.259475, -0.223886, -0.218332, 0.136392, 0.133646, 0.100274, 0.083668, 0.101469, 0.081612, 0.085277, 0.098752, 0.14119, 0.129941, 0.172667, 0.159817, 0.149282, 0.120945, 0.119985, 0.12244, 0.127648, 0.127186]"
CC1CN(CCN2CC(C)N(C=O)CC2C)C(C)CN1C=O,"[-0.391629, 0.136945, -0.076336, -0.229602, -0.059899, -0.079045, -0.2191, -0.092266, 0.15225, -0.391399, -0.141011, 0.347574, -0.540574, -0.084804, 0.143395, -0.388762, 0.143807, -0.384864, -0.068364, -0.144882, 0.352153, -0.546765, 0.112037, 0.114012, 0.116641, 0.055827, 0.083309, 0.057508, 0.069815, 0.069969, 0.071674, 0.047299, 0.09242, 0.065839, 0.058876, 0.109881, 0.122684, 0.115764, 0.052787, 0.092002, 0.077117, 0.034258, 0.116221, 0.112601, 0.111139, 0.026444, 0.112357, 0.117773, 0.115164, 0.080522, 0.095448, 0.05579]"
O=C(OCC12C(C(C)=CC(=O)C1)C(O)C(C(C)C)CC2)C,"[-0.555981, 0.680201, -0.285248, 0.005203, 0.111192, -0.15722, 0.214816, -0.391736, -0.341439, 0.506228, -0.512932, -0.31613, 0.206507, -0.553027, -0.063061, 0.097103, -0.362424, -0.363729, -0.151035, -0.180025, -0.496675, 0.07825, 0.067005, 0.089887, 0.141546, 0.126465, 0.120531, 0.136041, 0.120416, 0.118043, 0.030016, 0.37044, 0.066836, 0.045515, 0.105211, 0.099679, 0.102311, 0.102959, 0.099173, 0.100326, 0.081048, 0.073179, 0.084446, 0.079336, 0.163741, 0.151875, 0.155136]"
COC(=O)c1cc(Cl)c(NC(C)=O)c2c1OCC2,"[-0.125395, -0.254492, 0.58291, -0.523602, -0.173232, -0.140979, 0.035447, -0.098751, 0.152104, -0.455097, 0.640714, -0.485079, -0.580039, -0.076664, 0.228105, -0.222679, 0.070291, -0.177863, 0.102382, 0.102166, 0.109391, 0.132256, 0.329227, 0.139585, 0.16139, 0.154365, 0.080183, 0.079715, 0.107282, 0.106361]"
CC1CS(=O)(=O)c2ccc(C(C)C)cc2C1=O,"[-0.347326, -0.019573, -0.327956, 1.092302, -0.597, -0.598467, -0.118341, -0.073882, -0.103499, 0.093247, 0.085125, -0.364819, -0.358686, -0.136237, -0.037828, 0.411305, -0.434186, 0.115487, 0.119392, 0.116327, 0.103061, 0.164045, 0.151063, 0.126358, 0.115726, 0.059425, 0.108505, 0.106906, 0.111627, 0.106644, 0.104987, 0.110913, 0.115357]"
COCc1oc(-c2cc(F)ccc2F)cc1C(C)=O,"[-0.132906, -0.241793, -0.029658, 0.21915, -0.164748, 0.195871, -0.061383, -0.24201, 0.285063, -0.162142, -0.200462, -0.193771, 0.253439, -0.148992, -0.252973, -0.17534, 0.525386, -0.46251, -0.493554, 0.096826, 0.074765, 0.090213, 0.082304, 0.098915, 0.152231, 0.148036, 0.149505, 0.152352, 0.147787, 0.143122, 0.147278]"
O=c1[nH]oc(C2CCNCC2)c1-c1cc(Cl)cc(Cl)c1,"[-0.533841, 0.499927, -0.292326, -0.098502, 0.224503, -0.035824, -0.173004, 0.021616, -0.439187, 0.019992, -0.173405, -0.253516, 0.163533, -0.211236, 0.183277, -0.120765, -0.230311, 0.18233, -0.125127, -0.22319, 0.317306, 0.076056, 0.086671, 0.089976, 0.036055, 0.068202, 0.245842, 0.069162, 0.037487, 0.091006, 0.08685, 0.137456, 0.148573, 0.124412]"
s1c2nc(C)c(C=NN3C(=O)N(C(=O)C)CC3)n2cc1,"[0.078626, 0.210817, -0.48352, 0.237004, -0.380447, -0.029668, -0.003698, -0.192967, -0.076668, 0.568151, -0.512234, -0.257392, 0.613556, -0.523644, -0.4834, -0.025466, -0.066364, -0.019878, -0.019726, -0.230908, 0.125651, 0.132689, 0.127119, 0.084106, 0.15844, 0.150671, 0.149996, 0.090418, 0.085912, 0.092007, 0.089814, 0.137927, 0.173076]"
Nn1c(N2CCN(c3ccc(F)cc3)CC2)nncc1=O,"[-0.496813, -0.014099, 0.37129, -0.116098, -0.041765, -0.048272, -0.192443, 0.15806, -0.178159, -0.217063, 0.270688, -0.174387, -0.215524, -0.165054, -0.041677, -0.042231, -0.37382, -0.101338, -0.184152, 0.454345, -0.556077, 0.293928, 0.294019, 0.081723, 0.095137, 0.090604, 0.064338, 0.111396, 0.139956, 0.140293, 0.117572, 0.06917, 0.095644, 0.097029, 0.084693, 0.129086]"
CC(=O)OCC#CC(Cc1ccccc1)OC(C)=O,"[-0.497303, 0.684826, -0.562715, -0.299072, 0.116018, -0.108144, -0.147305, 0.250869, -0.233973, 0.105409, -0.153837, -0.091716, -0.109078, -0.094813, -0.146961, -0.314962, 0.689507, -0.499872, -0.55541, 0.162497, 0.161941, 0.152264, 0.096672, 0.098515, 0.076616, 0.109272, 0.109089, 0.111083, 0.102024, 0.102991, 0.102745, 0.105135, 0.161672, 0.164302, 0.151714]"
CC(C)N1CC(CO)C(c2ccccc2)(c2ccccc2)C1=O,"[-0.388744, 0.223527, -0.393165, -0.1885, -0.05278, -0.0745, 0.089294, -0.540559, -0.062847, 0.075883, -0.14071, -0.086478, -0.108399, -0.092634, -0.135803, 0.07543, -0.146874, -0.096294, -0.11191, -0.090517, -0.143874, 0.455833, -0.54958, 0.115511, 0.119717, 0.110853, 0.05765, 0.11594, 0.121934, 0.111378, 0.069642, 0.077973, 0.070628, 0.044484, 0.067217, 0.369447, 0.100301, 0.101192, 0.103544, 0.105104, 0.096378, 0.101087, 0.102914, 0.10286, 0.10337, 0.115076]"
CCC(CC)N(C)[C@@H]1C=C(C(=O)O)C[C@@H](N)[C@H]1NC(C)=O,"[-0.322975, -0.128629, 0.109694, -0.131507, -0.327064, -0.248818, -0.225276, 0.05394, -0.110591, -0.075591, 0.649407, -0.609423, -0.54226, -0.228773, 0.17257, -0.722711, 0.091698, -0.429967, 0.624274, -0.490865, -0.589939, 0.10057, 0.100478, 0.100504, 0.070943, 0.06711, 0.048781, 0.07513, 0.074581, 0.100838, 0.098772, 0.099631, 0.073181, 0.105917, 0.096305, 0.070208, 0.109177, 0.430824, 0.103002, 0.097909, 0.049307, 0.280665, 0.296364, 0.075672, 0.303124, 0.147478, 0.156555, 0.149778]"
s1c2c(cc1)[C@H](NC(=O)CNC(=O)OC(C)(C)C)CC2=NO,"[0.110518, -0.109502, 0.020005, -0.14594, -0.16738, 0.159435, -0.445509, 0.538099, -0.570803, -0.092783, -0.461238, 0.723497, -0.582516, -0.371511, 0.452294, -0.421622, -0.435067, -0.436229, -0.244194, 0.200583, -0.238676, -0.380899, 0.132548, 0.150398, 0.079172, 0.287214, 0.112731, 0.102185, 0.318703, 0.123078, 0.121033, 0.121598, 0.108532, 0.123334, 0.124921, 0.125154, 0.121917, 0.12751, 0.11619, 0.119013, 0.384204]"
CC=C[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)C1CCCC1,"[-0.327438, -0.014406, -0.231189, 0.193453, -0.542432, 0.526142, -0.52106, -0.298321, 0.169518, -0.105518, -0.236234, -0.025766, -0.179506, -0.022316, -0.18158, -0.025596, -0.024283, -0.144416, -0.114491, -0.112148, -0.149873, 0.111443, 0.110872, 0.111134, 0.091598, 0.115938, 0.373862, 0.050791, 0.08464, 0.086548, 0.065356, 0.065828, 0.077376, 0.076518, 0.068647, 0.074843, 0.07824, 0.066192, 0.06579, 0.063708, 0.065143, 0.078535, 0.062064, 0.059375, 0.059143, 0.062739, 0.062197, 0.078939]"
Cn1c(C2CCCN2)cc(=O)n2nc(C3CCCO3)cc12,"[-0.225015, -0.025279, 0.17856, 0.112297, -0.165437, -0.146599, 0.019756, -0.451192, -0.421975, 0.51412, -0.529525, -0.002553, -0.343608, 0.162813, 0.166138, -0.180091, -0.150781, 0.06944, -0.316886, -0.398939, 0.212792, 0.119998, 0.135976, 0.125262, 0.048351, 0.084734, 0.088098, 0.084797, 0.07559, 0.044591, 0.063473, 0.244771, 0.152884, 0.061177, 0.091776, 0.083661, 0.079569, 0.081315, 0.038251, 0.058058, 0.159632]"
S1C(Nc2c(OC)ccc(C)c2)=NC(C)(C)C1,"[-0.150999, 0.353946, -0.400234, 0.110334, 0.169895, -0.196252, -0.125591, -0.226664, -0.146768, 0.141639, -0.370115, -0.215817, -0.520417, 0.374786, -0.404064, -0.403728, -0.20738, 0.304174, 0.09526, 0.09515, 0.110091, 0.116659, 0.110677, 0.116329, 0.115839, 0.11446, 0.122956, 0.11703, 0.116962, 0.113136, 0.114005, 0.116621, 0.117517, 0.110523, 0.110041]"
COc1ccc(F)c(C(=O)CC#N)c1Br,"[-0.130771, -0.199762, 0.20809, -0.178569, -0.193555, 0.259517, -0.146311, -0.188481, 0.497631, -0.402965, -0.299392, 0.341089, -0.45773, -0.011849, -0.044592, 0.101325, 0.102278, 0.117795, 0.130335, 0.151233, 0.159562, 0.185122]"
O=C1N=C(NC23CC4(O)CC(C2)CC(C4)C3)OC1(C(C)C)C,"[-0.502348, 0.509086, -0.663281, 0.60837, -0.43435, 0.30078, -0.287708, 0.371427, -0.603928, -0.270299, 0.058191, -0.252121, -0.198149, 0.059007, -0.269745, -0.252379, -0.305768, 0.184236, 0.063238, -0.358095, -0.361514, -0.39964, 0.323874, 0.10593, 0.105871, 0.384467, 0.087561, 0.090704, 0.053345, 0.090873, 0.094518, 0.077694, 0.07684, 0.054845, 0.08737, 0.090123, 0.092887, 0.086098, 0.061692, 0.105786, 0.100852, 0.112092, 0.107057, 0.110858, 0.109409, 0.134089, 0.133961, 0.126194]"
CN(C)CCc1cncc(Br)c1C(=O)O,"[-0.232491, -0.128633, -0.225264, -0.021641, -0.197085, 0.082079, 0.039202, -0.299472, 0.038872, 0.047723, -0.091574, -0.110838, 0.661584, -0.531201, -0.532567, 0.101151, 0.075057, 0.098881, 0.075959, 0.103411, 0.098222, 0.051393, 0.067717, 0.105136, 0.099765, 0.089895, 0.105345, 0.429374]"
BrC1=C(OCC)C(=O)C(=O)c2n3c(nc21)cccc3,"[-0.03916, -0.056399, 0.09744, -0.190136, 0.109584, -0.363849, 0.310663, -0.361055, 0.303224, -0.434672, -0.124918, 0.058423, 0.299535, -0.44456, 0.171051, -0.181689, -0.047457, -0.153178, 0.025394, 0.072046, 0.072461, 0.11462, 0.113879, 0.113937, 0.148725, 0.124039, 0.132611, 0.129441]"
Brc1cn2c(n1)sc1ccccc21,"[-0.084089, 0.162106, -0.166029, -0.01198, 0.230902, -0.44643, 0.030365, -0.023233, -0.116095, -0.103255, -0.085305, -0.163308, 0.133209, 0.156158, 0.127461, 0.114599, 0.113632, 0.131293]"
Cc1ccc(F)c(C(N)C2CCN(C)CC2)c1Cl,"[-0.370135, 0.081439, -0.118729, -0.232589, 0.253169, -0.151858, -0.125364, 0.172279, -0.701123, -0.000544, -0.193256, -0.019425, -0.195288, -0.231128, -0.012109, -0.184707, 0.070581, -0.084696, 0.116601, 0.117006, 0.122491, 0.118071, 0.138468, 0.029765, 0.282056, 0.281746, 0.059973, 0.074608, 0.074871, 0.044419, 0.071184, 0.093153, 0.098302, 0.069468, 0.043231, 0.05592, 0.07291, 0.079242]"
C[C@@H]1Sc2ccc(C=CCC(=O)O)cc2NC1=O,"[-0.34193, -0.060228, -0.088705, -0.045804, -0.112847, -0.157852, 0.120422, -0.163946, -0.061994, -0.278515, 0.70884, -0.559418, -0.570962, -0.246432, 0.200979, -0.427758, 0.547876, -0.536665, 0.124323, 0.126749, 0.119184, 0.112171, 0.118243, 0.1104, 0.110412, 0.097464, 0.133995, 0.139188, 0.423292, 0.128033, 0.331484]"
COc1ccc(Cc2nc(=O)c(C(C)NC(C)=O)n[nH]2)cc1OC,"[-0.129067, -0.200027, 0.148384, -0.200857, -0.174548, 0.101969, -0.269248, 0.424087, -0.506544, 0.497968, -0.523908, 0.036534, 0.169598, -0.385762, -0.457581, 0.638803, -0.482796, -0.618541, -0.157407, -0.190895, -0.275721, 0.154574, -0.185238, -0.128752, 0.09232, 0.095233, 0.09317, 0.131386, 0.108998, 0.134297, 0.12514, 0.075915, 0.122842, 0.123283, 0.114419, 0.303244, 0.150356, 0.15147, 0.151242, 0.312727, 0.11941, 0.110491, 0.099759, 0.099275]"
O=C(O)C1CCN1S(=O)(=O)c1ccc2c(c1)OCCO2,"[-0.536823, 0.648724, -0.547106, 0.018218, -0.188556, 0.001908, -0.339964, 1.122496, -0.577861, -0.572062, -0.121604, -0.081945, -0.181143, 0.164204, 0.141208, -0.181167, -0.234146, 0.013379, 0.015954, -0.229562, 0.420447, 0.104265, 0.108129, 0.105286, 0.084728, 0.077909, 0.118828, 0.140853, 0.149732, 0.079995, 0.09739, 0.080526, 0.097761]"
CC(C)(C)N1C(=O)c2cccc(C(F)(F)F)c2C1O,"[-0.415086, 0.385592, -0.41815, -0.41591, -0.304481, 0.484059, -0.52846, -0.075234, -0.061981, -0.087542, -0.075051, -0.151606, 0.768824, -0.256453, -0.235696, -0.259411, -0.011058, 0.307618, -0.541164, 0.12554, 0.1184, 0.117282, 0.120204, 0.122993, 0.114743, 0.112858, 0.123894, 0.119318, 0.122424, 0.119327, 0.12385, 0.066402, 0.383955]"
CN(C)c1ccc(O)c(I)c1,"[-0.226466, -0.103667, -0.224786, 0.164239, -0.177451, -0.182923, 0.264072, -0.487913, -0.069511, -0.079677, -0.217322, 0.109313, 0.103166, 0.086879, 0.109777, 0.10361, 0.089561, 0.113387, 0.133545, 0.376702, 0.115466]"
COc1ccc(C=c2sc(=CC#N)n(C)c2=O)cc1,"[-0.132672, -0.209302, 0.267868, -0.20876, -0.107989, 0.06186, -0.085567, -0.117637, 0.014775, 0.161694, -0.316253, 0.336125, -0.482258, -0.079664, -0.20818, 0.478735, -0.496499, -0.099925, -0.23805, 0.112341, 0.098226, 0.097439, 0.133907, 0.108479, 0.131521, 0.164342, 0.135992, 0.120608, 0.121029, 0.113078, 0.124734]"
Clc1c(Sc2ccncc2)c2c(nc(N)[nH]c2=O)cc1,"[-0.09942, 0.081447, 0.006942, -0.019897, 0.094454, -0.18846, 0.105462, -0.35917, 0.105765, -0.190799, -0.187912, 0.266348, -0.572815, 0.610794, -0.703217, -0.470797, 0.560082, -0.533061, -0.159242, -0.113456, 0.126481, 0.08739, 0.090352, 0.128093, 0.359255, 0.359284, 0.350431, 0.129228, 0.136438]"
Cn1c(N)cc(=O)n(CCN2CCOCC2)c1=O,"[-0.205693, -0.184427, 0.454956, -0.650726, -0.551222, 0.547524, -0.573209, -0.254553, -0.023984, -0.056374, -0.200233, -0.081185, 0.041565, -0.298233, 0.037525, -0.07376, 0.588177, -0.573526, 0.140883, 0.111069, 0.113008, 0.355557, 0.342598, 0.16822, 0.081426, 0.09029, 0.078873, 0.057344, 0.054577, 0.082655, 0.071741, 0.048717, 0.048901, 0.074572, 0.082044, 0.054904]"
CC1(C)c2ccccc2-c2nc3ccccc3cc2C1N1CCOCC1,"[-0.383011, 0.148758, -0.380306, 0.024948, -0.14716, -0.088618, -0.112304, -0.104928, -0.022065, 0.190658, -0.398061, 0.202328, -0.172332, -0.088316, -0.102607, -0.139411, 0.032928, -0.131813, -0.026983, 0.030393, -0.192613, -0.080508, 0.039485, -0.297302, 0.038416, -0.076847, 0.110438, 0.117064, 0.110737, 0.111499, 0.110215, 0.115449, 0.106878, 0.103442, 0.107822, 0.103162, 0.119945, 0.106761, 0.105985, 0.110377, 0.100199, 0.067146, 0.055845, 0.085003, 0.048605, 0.072581, 0.050222, 0.072826, 0.085323, 0.059749]"
CCOC(=O)c1c(C(F)(F)F)nsc1SC,"[-0.363697, 0.121884, -0.273071, 0.578345, -0.514641, -0.143355, 0.053121, 0.75292, -0.235337, -0.240381, -0.235168, -0.318819, 0.255572, -0.017773, 0.000742, -0.348264, 0.1164, 0.118025, 0.119919, 0.074234, 0.073707, 0.133278, 0.156003, 0.136357]"
CC(C)(c1cc(Cl)ccc1F)N1CCNCC1,"[-0.418873, 0.28895, -0.406564, -0.065538, -0.173107, 0.135851, -0.145159, -0.136538, -0.21024, 0.245417, -0.147569, -0.241261, -0.050658, -0.002243, -0.438156, -0.003022, -0.051554, 0.115779, 0.120356, 0.116579, 0.122188, 0.120482, 0.125106, 0.114599, 0.128198, 0.140995, 0.052734, 0.072866, 0.068534, 0.041963, 0.248046, 0.067239, 0.039811, 0.079744, 0.045044]"
Oc1cc(I)cnc1Br,"[-0.452505, 0.262531, -0.181113, 0.032815, -0.072609, 0.042587, -0.288389, 0.104041, -0.100339, 0.391537, 0.157014, 0.104431]"
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1nccs1)C2,"[-0.388809, 0.08031, 0.169714, -0.377716, -0.378152, -0.033191, -0.154853, -0.161292, -0.02389, 0.550524, -0.477151, -0.430929, 0.336806, -0.389918, 0.034431, -0.240316, -0.008547, -0.218238, 0.133131, 0.141554, 0.105506, 0.106335, 0.110395, 0.111015, 0.108141, 0.104564, 0.073914, 0.079917, 0.077287, 0.081593, 0.090681, 0.307298, 0.12142, 0.162308, 0.101981, 0.094179]"
CCN1C(=O)c2cccc3c(S(N)(=O)=O)cc(N)c1c23,"[-0.34962, 0.055808, -0.150226, 0.467357, -0.514488, -0.091933, -0.052018, -0.103779, -0.102771, 0.063934, -0.151559, 1.235445, -0.788735, -0.604835, -0.601693, -0.167978, 0.22045, -0.637601, 0.01874, -0.037285, 0.107685, 0.118405, 0.118476, 0.063414, 0.070553, 0.116892, 0.113644, 0.113879, 0.362388, 0.36086, 0.122432, 0.31902, 0.305138]"
Cn1ncc(Br)c1-c1nn2c(C3CC3)nnc2s1,"[-0.258772, 0.208579, -0.279978, -0.056797, -0.027448, -0.051837, -0.009, 0.113346, -0.207712, 0.054894, 0.237567, -0.080666, -0.218324, -0.207792, -0.282336, -0.296563, 0.162026, 0.062577, 0.120859, 0.131833, 0.147857, 0.145808, 0.10955, 0.118903, 0.12172, 0.121278, 0.120428]"
Cc1cccc(OC(C)C(=O)N(C)c2nncn2-c2ccccc2)c1,"[-0.373891, 0.184411, -0.206979, -0.0631, -0.259395, 0.268258, -0.254582, 0.128409, -0.387118, 0.473987, -0.504776, -0.192813, -0.205266, 0.329007, -0.3219, -0.260114, 0.079334, -0.09805, 0.166921, -0.171307, -0.079395, -0.098343, -0.071349, -0.157815, -0.281598, 0.117415, 0.119536, 0.119059, 0.107673, 0.104292, 0.123698, 0.055823, 0.126604, 0.135444, 0.122247, 0.108987, 0.13459, 0.115499, 0.137037, 0.128508, 0.107687, 0.108546, 0.110367, 0.136359, 0.138094]"
O=C(Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2)N1CCCC1,"[-0.5555, 0.488313, -0.168189, -0.101459, 0.609885, -0.484362, -0.497195, 0.388157, -0.193969, 0.563632, -0.453992, -0.203062, 0.190373, -0.202252, -0.075579, -0.119678, -0.073409, -0.175865, -0.110853, -0.182176, -0.024078, -0.132579, -0.144356, -0.00914, 0.1047, 0.137299, 0.115544, 0.109492, 0.106972, 0.110051, 0.12461, 0.138117, 0.142842, 0.063236, 0.05878, 0.071678, 0.077736, 0.076601, 0.078932, 0.06153, 0.089216]"
Cc1cc(S(N)(=O)=O)cc(C(=O)NC2CCC(N(C)C)C2)c1C,"[-0.368435, 0.116051, -0.143507, -0.116249, 1.23835, -0.804581, -0.60484, -0.605862, -0.113194, -0.086166, 0.533345, -0.568652, -0.435816, 0.189478, -0.175056, -0.188308, 0.130089, -0.178551, -0.226119, -0.226545, -0.245781, 0.1051, -0.374469, 0.123401, 0.120808, 0.125278, 0.124414, 0.356954, 0.360137, 0.122665, 0.28454, 0.061722, 0.083559, 0.084384, 0.079559, 0.075583, 0.041419, 0.10553, 0.073167, 0.088127, 0.094902, 0.098637, 0.076528, 0.093041, 0.092327, 0.128911, 0.129228, 0.124897]"
O=S(=O)(NCC1(c2cccs2)CC1)c1cccs1,"[-0.575635, 1.18252, -0.55525, -0.535421, -0.009047, 0.096899, -0.013336, -0.175911, -0.123339, -0.203715, 0.061317, -0.257114, -0.254081, -0.222398, -0.08497, -0.113831, -0.162607, 0.156497, 0.304874, 0.085241, 0.078341, 0.12586, 0.122742, 0.149143, 0.122764, 0.117829, 0.12139, 0.117526, 0.143982, 0.136953, 0.162777]"
OC1CCCCC1Nc1ncnc2cccc(F)c12,"[-0.570243, 0.203709, -0.207274, -0.119698, -0.12121, -0.182532, 0.089842, -0.3942, 0.41815, -0.470341, 0.274999, -0.470529, 0.264143, -0.192753, -0.038912, -0.253507, 0.289164, -0.146929, -0.227015, 0.376895, 0.055874, 0.083903, 0.0857, 0.070526, 0.070457, 0.07211, 0.072244, 0.081571, 0.082348, 0.054501, 0.28989, 0.075585, 0.122939, 0.116362, 0.144233]"
COc1ccccc1-c1c(C#N)nnn1C(C)c1ccccc1,"[-0.12674, -0.205311, 0.234422, -0.232703, -0.049974, -0.123115, -0.085028, -0.081251, 0.080831, 0.017933, 0.290077, -0.428128, -0.234301, -0.098044, 0.070723, 0.111379, -0.383078, 0.040407, -0.136913, -0.084178, -0.100733, -0.083784, -0.134445, 0.103628, 0.114027, 0.095241, 0.123573, 0.109233, 0.108674, 0.111419, 0.073284, 0.122285, 0.121478, 0.136765, 0.103109, 0.103652, 0.103278, 0.103883, 0.108427]"
Cn1cc(C(N)C(=O)O)c2c(Br)cccc12,"[-0.22606, 0.045083, -0.098688, -0.091303, 0.05974, -0.688127, 0.654181, -0.559781, -0.543246, -0.075725, 0.083496, -0.117162, -0.178017, -0.083812, -0.194376, 0.111223, 0.129943, 0.113019, 0.113344, 0.127567, 0.076782, 0.279322, 0.290174, 0.422996, 0.119751, 0.109445, 0.120232]"
Cc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(Cc1ccncc1)CO2,"[-0.337182, -0.049234, 0.176134, -0.045105, -0.147045, -0.098652, 0.109572, -0.141677, 0.5564, -0.538854, -0.249891, 0.197882, -0.132219, -0.107923, -0.1629, -0.0517, -0.216629, -0.068576, 0.132932, -0.205153, 0.099385, -0.360367, 0.097622, -0.188928, 0.138259, -0.238374, 0.117523, 0.123269, 0.121673, 0.116968, 0.084262, 0.08557, 0.07369, 0.074407, 0.09389, 0.094688, 0.061839, 0.085749, 0.095215, 0.065688, 0.120392, 0.083339, 0.085686, 0.117897, 0.081201, 0.049278]"
Nn1c(=O)[nH]c2c([nH]c3ccc(Br)cc23)c1=O,"[-0.509306, -0.081714, 0.596742, -0.589628, -0.383212, 0.126528, -0.058953, -0.295024, 0.190417, -0.169139, -0.126476, 0.09514, -0.143926, -0.159008, -0.065016, 0.425989, -0.520385, 0.294257, 0.295617, 0.343306, 0.340234, 0.134789, 0.125562, 0.133209]"
NCCN1CCc2c(Cl)cc3c(c2C1)OCO3,"[-0.688453, 0.039151, -0.060178, -0.219283, -0.017852, -0.174366, -0.006526, 0.091431, -0.134017, -0.279098, 0.174772, 0.087557, -0.045372, -0.038639, -0.249245, 0.232355, -0.249855, 0.279286, 0.280886, 0.05945, 0.033813, 0.068642, 0.065099, 0.059986, 0.051971, 0.097606, 0.093361, 0.154909, 0.084629, 0.064052, 0.071655, 0.072273]"
O=C(CCS(=O)c1ccc2c(c1)OCCO2)NC1CCCC1,"[-0.59549, 0.580648, -0.239469, -0.223059, 0.522008, -0.605491, -0.045149, -0.114189, -0.185774, 0.144758, 0.151791, -0.221112, -0.236105, 0.014993, 0.015307, -0.235285, -0.472017, 0.177267, -0.180942, -0.113036, -0.110156, -0.189883, 0.120764, 0.110874, 0.118787, 0.124398, 0.119971, 0.139812, 0.138379, 0.094666, 0.07942, 0.097256, 0.080286, 0.307754, 0.05193, 0.080393, 0.081617, 0.066021, 0.06399, 0.063904, 0.062941, 0.081525, 0.075699]"
Oc1ccccc1Oc1ncc(Br)c(Cl)n1,"[-0.470337, 0.235556, -0.239394, -0.077564, -0.121597, -0.173469, 0.132656, -0.233429, 0.576305, -0.42877, 0.146534, -0.074488, -0.06784, 0.306192, -0.06817, -0.453602, 0.405795, 0.131063, 0.108434, 0.108307, 0.139029, 0.118788]"
S=C(N1N=C(c2occc2)C[C@H]1c1ccccc1)NCC=C,"[-0.575565, 0.349916, -0.028936, -0.27788, 0.162008, 0.128053, -0.14406, 0.046827, -0.201676, -0.200147, -0.23207, 0.083361, 0.05433, -0.135796, -0.091786, -0.107408, -0.092664, -0.135327, -0.325158, 0.036504, -0.059753, -0.326736, 0.125497, 0.147642, 0.15094, 0.11977, 0.118622, 0.074736, 0.103582, 0.101784, 0.101594, 0.104217, 0.107985, 0.282072, 0.077767, 0.080047, 0.102338, 0.140361, 0.135007]"
O=C(O)c1cccnc1SNCc1ccccc1C(F)(F)F,"[-0.558102, 0.652329, -0.534118, -0.15694, -0.019706, -0.171628, 0.134782, -0.334205, 0.18247, 0.031593, -0.389905, -0.040704, 0.103311, -0.128765, -0.07456, -0.093241, -0.089096, -0.184853, 0.76747, -0.249989, -0.249479, -0.253211, 0.438318, 0.127352, 0.128455, 0.091722, 0.271716, 0.057576, 0.092623, 0.111081, 0.111254, 0.112288, 0.114161]"
Nc1ncnc2c1nc(Br)n2C1CC(O)C(CO)O1,"[-0.621408, 0.441045, -0.512214, 0.273396, -0.483319, 0.280663, -0.042209, -0.432938, 0.292088, -0.021119, -0.174872, 0.335874, -0.298553, 0.223929, -0.567848, 0.092669, 0.04674, -0.53922, -0.343248, 0.348805, 0.344924, 0.078763, 0.053616, 0.11642, 0.121155, 0.03989, 0.381618, 0.058529, 0.074808, 0.060384, 0.371632]"
O=C(N1Cc2c(cccc2)C1)C1(C)N(C(=O)Cc2ccccc2)CC1,"[-0.531648, 0.437049, -0.17558, -0.055814, 0.041461, 0.039067, -0.141744, -0.107636, -0.105631, -0.143852, -0.06094, 0.189827, -0.407067, -0.243385, 0.540863, -0.553917, -0.309089, 0.122649, -0.160898, -0.096386, -0.110384, -0.092865, -0.150707, -0.004801, -0.231035, 0.085884, 0.094531, 0.111121, 0.10535, 0.106082, 0.115341, 0.07817, 0.085727, 0.133244, 0.118132, 0.129176, 0.120333, 0.128637, 0.10627, 0.103934, 0.100881, 0.104471, 0.113207, 0.074837, 0.076896, 0.113243, 0.106993]"
O=c1ncc(-c2ccc(Br)cc2)n[nH]1,"[-0.575608, 0.638187, -0.40021, 0.12987, 0.087943, 0.029728, -0.113474, -0.12941, 0.118764, -0.133163, -0.131097, -0.100414, -0.143773, -0.209006, 0.11291, 0.118507, 0.128663, 0.12993, 0.116704, 0.32495]"
O=C(OCC#CC#CCOC(=O)c1cccnc1)c1cccnc1,"[-0.524077, 0.578752, -0.281025, 0.102853, -0.063264, -0.053385, -0.056225, -0.061768, 0.097528, -0.277611, 0.574116, -0.527709, -0.112352, -0.03737, -0.143347, 0.110727, -0.337274, 0.102556, -0.115109, -0.036125, -0.142776, 0.114199, -0.338808, 0.102292, 0.108203, 0.106688, 0.110308, 0.110313, 0.124707, 0.126041, 0.095452, 0.101106, 0.124037, 0.125662, 0.091519, 0.101165]"
[O-][N+](=O)Nc1nccn1Cc1cncc(N=[N+]=[N-])c1,"[-0.392276, 0.710756, -0.404141, -0.396663, 0.341576, -0.452095, -0.020054, -0.120293, -0.028926, -0.064153, 0.051238, 0.032135, -0.297889, -0.011774, 0.164614, -0.276886, 0.399955, -0.21063, -0.178724, 0.34765, 0.124478, 0.137751, 0.111812, 0.106055, 0.086791, 0.103822, 0.135873]"
Nc1nc2c(C(=O)O)cc(NCc3ccccc3Cl)cn2n1,"[-0.67055, 0.547423, -0.573778, 0.270024, -0.150115, 0.679972, -0.55638, -0.530819, -0.160724, 0.153397, -0.431097, -0.022368, 0.011415, -0.134896, -0.099781, -0.079965, -0.149298, 0.106175, -0.117014, -0.079041, 0.174312, -0.483987, 0.354553, 0.355767, 0.419592, 0.132474, 0.266098, 0.078991, 0.087453, 0.112989, 0.104876, 0.112469, 0.125201, 0.146631]"
N#Cc1cc(SCC(O)CO)nc2ccc(Cl)cc12,"[-0.411236, 0.281294, 0.064177, -0.172216, 0.216965, -0.067023, -0.218375, 0.212035, -0.579475, 0.062701, -0.551656, -0.364098, 0.2113, -0.134849, -0.133859, 0.161618, -0.118294, -0.197585, 0.009818, 0.151019, 0.121663, 0.122162, 0.041376, 0.38858, 0.071602, 0.055952, 0.372941, 0.130838, 0.137138, 0.135484]"
O=C(NC(CCc1ccc(OC2=NCC(OC(C)C)N=C2)cc1)C)C,"[-0.617641, 0.630742, -0.477898, 0.215229, -0.193736, -0.169191, 0.096268, -0.133927, -0.196866, 0.252364, -0.26429, 0.376322, -0.408269, -0.059136, 0.283251, -0.335714, 0.288446, -0.410396, -0.396199, -0.345437, 0.051858, -0.201707, -0.134821, -0.388578, -0.47616, 0.307821, 0.046224, 0.086157, 0.078565, 0.082638, 0.082353, 0.112363, 0.132505, 0.097199, 0.087633, 0.035907, 0.02715, 0.118786, 0.117432, 0.10995, 0.115959, 0.113013, 0.112851, 0.111379, 0.134977, 0.110344, 0.115522, 0.118685, 0.116825, 0.150387, 0.148843, 0.144016]"
FC(F)C(F)(F)CN1CCN(CC2CC=CCC2)CC1,"[-0.199218, 0.305081, -0.191501, 0.417756, -0.211415, -0.218814, -0.193889, -0.172579, -0.051199, -0.061231, -0.179995, -0.070718, 0.018079, -0.144759, -0.124251, -0.132814, -0.111428, -0.15248, -0.056719, -0.053394, 0.056716, 0.111598, 0.115119, 0.075861, 0.057403, 0.07776, 0.050137, 0.057542, 0.062984, 0.049304, 0.074045, 0.074906, 0.086957, 0.085763, 0.074458, 0.072685, 0.066085, 0.074037, 0.050981, 0.077808, 0.055146, 0.07819]"
CCC(c1cccs1)n1c(C)c(C)c(C#N)c1N,"[-0.328359, -0.119577, 0.113514, -0.03258, -0.166901, -0.115393, -0.188422, 0.062754, -0.14839, 0.085888, -0.370373, 0.004069, -0.335359, -0.248992, 0.311601, -0.520754, 0.314904, -0.661738, 0.102207, 0.110902, 0.106828, 0.08088, 0.095693, 0.07249, 0.132248, 0.124436, 0.153716, 0.133397, 0.112537, 0.112851, 0.113344, 0.110528, 0.121608, 0.321623, 0.338822]"
Cc1sc(N(C)CC(C)C(=O)O)c(C#N)c1C,"[-0.349204, 0.01312, -0.015766, 0.102604, -0.088903, -0.227002, -0.051196, -0.096639, -0.340563, 0.684686, -0.57955, -0.561211, -0.167112, 0.325486, -0.518544, 0.056768, -0.351597, 0.125911, 0.127323, 0.133014, 0.127949, 0.114836, 0.105508, 0.086754, 0.08006, 0.101853, 0.12085, 0.120342, 0.109057, 0.435676, 0.123615, 0.127467, 0.124407]"
O=C1N(C)C(N)=NC1(c1ccccc1)C1CCCCC1,"[-0.495295, 0.455801, -0.182614, -0.195946, 0.512736, -0.682664, -0.591678, 0.09396, 0.058246, -0.139057, -0.09974, -0.113104, -0.102062, -0.12397, 0.000197, -0.147399, -0.12334, -0.126075, -0.118769, -0.168125, 0.105821, 0.125649, 0.109517, 0.350088, 0.341463, 0.10777, 0.102937, 0.100865, 0.102572, 0.104055, 0.059879, 0.070999, 0.07063, 0.064582, 0.065346, 0.059342, 0.068561, 0.064148, 0.064752, 0.07284, 0.077086]"
N#CC(NS(=O)(=O)c1cccs1)c1cccs1,"[-0.417709, 0.257005, 0.143022, -0.578748, 1.190148, -0.545024, -0.568441, -0.224736, -0.071244, -0.111507, -0.151848, 0.159405, -0.043226, -0.155152, -0.109352, -0.175946, 0.084919, 0.118642, 0.323287, 0.14582, 0.140694, 0.167037, 0.133406, 0.131344, 0.158203]"
CC(C1CCCO1)n1ccnc1SCC(=O)O,"[-0.381209, 0.091722, 0.16259, -0.190874, -0.15435, 0.070717, -0.308393, -0.02697, -0.125201, -0.037556, -0.412662, 0.190472, -0.041878, -0.306312, 0.688242, -0.550379, -0.533375, 0.127458, 0.12048, 0.124064, 0.062377, 0.041822, 0.088487, 0.095652, 0.084799, 0.081847, 0.041496, 0.060909, 0.13611, 0.123565, 0.155106, 0.161589, 0.359653]"
Cn1ccnc1C1(O)CC2CCC(C1)N2C(=O)N1CCOCC1,"[-0.228382, 0.031959, -0.145137, -0.062078, -0.406619, 0.156198, 0.313247, -0.572675, -0.270285, 0.137753, -0.179627, -0.173618, 0.140136, -0.260833, -0.279062, 0.581995, -0.59269, -0.258304, -0.063062, 0.036505, -0.296693, 0.036685, -0.06252, 0.106794, 0.126369, 0.119556, 0.130524, 0.115496, 0.378204, 0.094064, 0.099218, 0.05947, 0.083755, 0.078945, 0.082426, 0.083793, 0.071579, 0.107695, 0.093831, 0.07046, 0.096317, 0.052104, 0.079195, 0.051814, 0.078321, 0.083448, 0.073731]"
Ic1ccccc1C1OCCCO1,"[-0.100879, 0.047593, -0.12872, -0.075963, -0.091234, -0.123423, -0.007563, 0.326294, -0.33572, 0.07714, -0.216369, 0.081539, -0.336034, 0.115659, 0.112086, 0.106076, 0.112694, 0.012599, 0.045267, 0.076106, 0.098078, 0.086587, 0.074405, 0.043783]"
COc1ccc(Cl)c2c(N(C)C)c(CC#N)c(C)nc12,"[-0.133933, -0.191771, 0.193349, -0.22301, -0.139959, 0.107191, -0.146355, -0.087649, 0.1428, -0.121607, -0.221541, -0.222509, -0.073973, -0.182297, 0.326698, -0.466595, 0.290098, -0.40938, -0.389722, 0.121968, 0.097305, 0.098687, 0.113068, 0.128071, 0.126472, 0.100714, 0.079051, 0.114506, 0.107632, 0.106283, 0.080755, 0.130591, 0.144211, 0.130107, 0.129571, 0.141176]"
Cc1nc(C)c(I)c(NC2CCCCC2)n1,"[-0.437014, 0.494096, -0.483094, 0.349443, -0.406355, -0.208579, -0.037984, 0.399289, -0.460343, 0.164845, -0.18457, -0.119075, -0.126982, -0.118817, -0.185677, -0.498751, 0.137766, 0.137884, 0.143871, 0.131279, 0.133925, 0.13499, 0.280569, 0.044996, 0.080485, 0.080115, 0.06703, 0.070257, 0.067486, 0.064232, 0.067299, 0.067094, 0.083514, 0.066776]"
CC(C)[C@@H](O)c1nc2ccc(C(=N)N)cc2s1,"[-0.36142, 0.081193, -0.362104, 0.158568, -0.537671, 0.165193, -0.415307, 0.186507, -0.154334, -0.120998, -0.019565, 0.505128, -0.801687, -0.705217, -0.13494, -0.018961, -0.00167, 0.112306, 0.110842, 0.092684, 0.057807, 0.109874, 0.10479, 0.103883, 0.071311, 0.393222, 0.133674, 0.115187, 0.317213, 0.355199, 0.3372, 0.122094]"
COC(=O)C1CC(F)(F)CC1C(=O)OCc1ccccc1,"[-0.127541, -0.250722, 0.586513, -0.525616, -0.107402, -0.303875, 0.586314, -0.257034, -0.253647, -0.30201, -0.107541, 0.591907, -0.530567, -0.27235, 0.031706, 0.066397, -0.140853, -0.093937, -0.103864, -0.096069, -0.152614, 0.105123, 0.111515, 0.105521, 0.111614, 0.132495, 0.126107, 0.132006, 0.125535, 0.110159, 0.082046, 0.083957, 0.112572, 0.10528, 0.104456, 0.105384, 0.109035]"
CC1CCCN(Cc2ncc(C(C)(C)O)s2)C1,"[-0.362272, 0.0642, -0.149778, -0.145534, -0.024246, -0.184108, -0.09926, 0.183284, -0.377317, -0.01589, -0.074532, 0.416563, -0.439283, -0.440556, -0.583756, 0.010953, -0.060818, 0.099552, 0.102026, 0.09307, 0.042988, 0.069876, 0.073038, 0.07089, 0.0777, 0.045511, 0.054573, 0.099208, 0.086049, 0.116271, 0.124326, 0.124629, 0.124823, 0.125037, 0.124966, 0.123963, 0.390296, 0.040024, 0.073538]"
C=CCN1Cc2c(Cl)ccc3[nH]c(=S)n(c23)C[C@@H]1C,"[-0.328135, -0.050436, -0.036114, -0.231748, -0.061435, -0.044841, 0.090592, -0.108382, -0.165248, -0.165391, 0.148758, -0.33079, 0.350835, -0.599001, -0.084858, 0.058928, -0.057085, 0.13732, -0.386224, 0.129271, 0.132374, 0.096607, 0.056646, 0.082757, 0.085999, 0.082165, 0.126596, 0.135739, 0.344606, 0.098193, 0.10031, 0.044772, 0.116427, 0.115968, 0.114826]"
O=C(O)c1c(Br)cnc2c1CCCC2,"[-0.536684, 0.659755, -0.527706, -0.105295, 0.036956, -0.092392, 0.043868, -0.351993, 0.226271, 0.029683, -0.156629, -0.116129, -0.111668, -0.1971, 0.427457, 0.104831, 0.087282, 0.094515, 0.072445, 0.073642, 0.071009, 0.072007, 0.09529, 0.100585]"
NCC(=O)c1coc2c(Br)cccc12,"[-0.669898, -0.064216, 0.432798, -0.45892, -0.170296, 0.078834, -0.141223, 0.146666, 0.015617, -0.091601, -0.132522, -0.08844, -0.117962, 0.008422, 0.282834, 0.290262, 0.094608, 0.093693, 0.131501, 0.126246, 0.113363, 0.120233]"
O=C(c1c(O)cc(F)cc1F)N1CCC([N+]2=CCCC2)CC1,"[-0.543835, 0.517805, -0.312925, 0.367854, -0.466672, -0.406049, 0.372561, -0.147803, -0.402123, 0.32974, -0.143409, -0.182874, -0.007907, -0.207761, 0.097876, 0.068483, 0.178787, -0.184387, -0.132973, -0.053126, -0.210257, -0.01535, 0.414086, 0.169944, 0.180056, 0.099852, 0.086308, 0.093754, 0.112692, 0.07901, 0.153798, 0.139254, 0.140128, 0.107858, 0.106232, 0.11097, 0.113146, 0.102161, 0.098158, 0.082249, 0.094686]"
CC(C)(C)NC(=O)c1nncn1Cc1ccccc1,"[-0.417714, 0.4047, -0.421344, -0.417593, -0.438255, 0.497018, -0.57478, 0.098038, -0.195263, -0.280129, 0.076568, 0.012895, -0.073293, 0.063594, -0.144464, -0.091021, -0.097117, -0.092336, -0.141265, 0.107274, 0.117866, 0.112082, 0.108057, 0.119076, 0.113201, 0.117351, 0.127035, 0.117376, 0.302374, 0.129581, 0.106732, 0.10905, 0.113831, 0.10695, 0.105958, 0.107622, 0.110345]"
Cc1ccc(N2CC(C(=O)OC(C)C(F)(F)F)CCC2=O)cc1C,"[-0.362764, 0.08826, -0.152712, -0.201278, 0.176594, -0.178215, -0.044687, -0.134714, 0.601554, -0.51083, -0.288625, 0.070548, -0.3837, 0.712491, -0.238275, -0.244842, -0.247612, -0.129742, -0.252627, 0.522014, -0.571444, -0.227794, 0.107513, -0.361431, 0.115596, 0.114414, 0.112547, 0.105879, 0.118848, 0.087699, 0.07656, 0.11754, 0.102458, 0.133733, 0.139119, 0.13556, 0.088186, 0.092808, 0.118854, 0.120957, 0.122958, 0.11964, 0.113574, 0.11539]"
NCC1(C(=O)N2CCN(c3ccccc3)CC2)CC1,"[-0.692676, 0.034139, -0.007316, 0.468332, -0.562567, -0.172493, -0.045458, -0.045151, -0.182934, 0.183012, -0.208844, -0.079833, -0.146442, -0.077393, -0.219653, -0.044703, -0.045773, -0.238328, -0.251535, 0.286306, 0.282208, 0.05714, 0.078007, 0.101447, 0.074877, 0.089364, 0.066616, 0.113064, 0.100491, 0.100502, 0.100378, 0.10664, 0.088787, 0.063784, 0.071033, 0.084334, 0.116861, 0.120725, 0.116003, 0.117051]"
Cc1nc2cc(N3CCNCC3)cc(C(C)(C)C)c2o1,"[-0.445356, 0.477769, -0.495969, 0.150591, -0.279623, 0.18148, -0.180567, -0.043164, 0.006758, -0.448497, -0.009604, -0.04677, -0.265069, -0.003302, 0.246376, -0.386531, -0.382194, -0.385859, 0.090601, -0.226846, 0.155008, 0.153546, 0.154226, 0.134812, 0.059806, 0.080701, 0.058368, 0.053576, 0.243866, 0.07968, 0.057757, 0.05457, 0.075659, 0.100728, 0.109037, 0.107043, 0.109802, 0.109355, 0.112491, 0.110266, 0.10794, 0.108662, 0.108877]"
COC(=O)C1=C(O)c2ccccc2S(=O)(=O)C1,"[-0.125475, -0.24837, 0.608009, -0.533059, -0.196195, 0.257201, -0.453137, 0.00402, -0.122527, -0.063732, -0.075569, -0.06584, -0.116153, 1.09301, -0.580955, -0.59406, -0.305489, 0.102105, 0.110134, 0.104472, 0.391843, 0.115741, 0.118725, 0.12063, 0.125375, 0.172071, 0.157228]"
CC(C)c1cccc2c(C(N)C3CCC3)cn(C)c12,"[-0.362162, 0.09283, -0.360527, 0.002235, -0.165845, -0.131596, -0.150281, -0.027334, -0.106224, 0.173844, -0.717412, -0.010192, -0.169141, -0.13194, -0.16793, -0.121691, 0.01667, -0.22245, 0.041731, 0.108408, 0.099402, 0.104724, 0.045283, 0.103584, 0.105719, 0.10491, 0.097533, 0.098589, 0.10142, 0.051608, 0.280463, 0.278568, 0.054294, 0.070674, 0.071421, 0.068357, 0.069044, 0.074375, 0.071319, 0.118334, 0.111846, 0.122572, 0.10497]"
Cc1c(-c2ccccc2)nc(SCCn2ccnc2)[nH]c1=O,"[-0.33688, -0.106517, 0.202498, 0.044554, -0.123662, -0.083581, -0.094414, -0.086519, -0.131199, -0.44729, 0.359766, -0.090235, -0.147764, -0.040475, 0.028481, -0.12915, -0.05257, -0.420202, 0.071155, -0.396066, 0.530665, -0.555376, 0.122923, 0.122414, 0.1154, 0.110721, 0.1072, 0.106061, 0.104409, 0.114741, 0.127579, 0.116096, 0.092928, 0.096311, 0.104738, 0.113051, 0.112374, 0.337833]"
NCC(c1ccc(Br)s1)C1CCCC1,"[-0.682695, 0.049932, -0.058561, 0.036511, -0.171997, -0.159521, 0.00129, -0.07828, 0.025771, 0.013737, -0.159892, -0.114309, -0.111344, -0.159296, 0.280364, 0.273829, 0.060617, 0.03726, 0.073256, 0.126426, 0.137853, 0.055673, 0.07135, 0.068314, 0.061912, 0.062515, 0.060248, 0.060915, 0.067165, 0.070957]"
O=C(O)c1ccc2c(c1)[nH]c(=O)c(=O)n2C1CCC1,"[-0.527335, 0.642859, -0.539129, -0.080606, -0.121736, -0.153891, 0.105855, 0.155548, -0.174266, -0.357835, 0.449739, -0.508837, 0.377644, -0.478064, -0.135537, 0.13675, -0.19925, -0.131568, -0.19981, 0.413054, 0.120093, 0.117013, 0.137026, 0.337834, 0.083046, 0.094111, 0.091237, 0.076808, 0.085707, 0.089342, 0.094198]"
Cc1cc(C(C)NC2CCCCCC2O)c(C)s1,"[-0.357721, 0.095688, -0.264966, -0.027418, 0.189867, -0.385269, -0.462546, 0.079603, -0.172407, -0.117967, -0.126811, -0.108891, -0.196441, 0.201053, -0.577747, 0.049758, -0.353484, -0.056516, 0.119728, 0.130222, 0.120742, 0.127804, 0.019723, 0.109516, 0.117274, 0.111153, 0.241901, 0.039805, 0.074741, 0.078957, 0.06361, 0.057933, 0.061329, 0.059723, 0.059121, 0.065056, 0.079, 0.081742, 0.053482, 0.370355, 0.118085, 0.116653, 0.114558]"
Cc1ccc(C(N)Cn2nc(C)ccc2=O)c(C)c1,"[-0.370281, 0.159442, -0.180856, -0.133305, -0.022116, 0.165864, -0.707796, -0.132489, 0.06968, -0.282916, 0.248636, -0.399987, -0.118065, -0.198973, 0.44856, -0.57034, 0.122994, -0.377812, -0.228768, 0.115407, 0.11517, 0.115265, 0.108696, 0.101203, 0.05764, 0.276034, 0.280616, 0.10025, 0.101465, 0.129914, 0.129288, 0.131377, 0.131993, 0.147684, 0.117258, 0.118643, 0.123514, 0.107111]"
Cc1ccc(C(C)(O)c2ccccc2Br)cn1,"[-0.40747, 0.313178, -0.201862, -0.078524, -0.035287, 0.333559, -0.436114, -0.558656, -0.046156, -0.120207, -0.100215, -0.079899, -0.141674, 0.080668, -0.117717, 0.071967, -0.397722, 0.124759, 0.125369, 0.12649, 0.121212, 0.106361, 0.1248, 0.136491, 0.126038, 0.381469, 0.114552, 0.109068, 0.112514, 0.120467, 0.092543]"
O=c1c2c([nH]n1-c1ccccc1)-c1ccccc1CS2,"[-0.519211, 0.450412, -0.215971, 0.143561, -0.280872, -0.059728, 0.179511, -0.202502, -0.078101, -0.126213, -0.076772, -0.186592, -0.010091, -0.119136, -0.09597, -0.080399, -0.146214, 0.094448, -0.185531, -0.013785, 0.28067, 0.111219, 0.107788, 0.102792, 0.108077, 0.13083, 0.112336, 0.109469, 0.107677, 0.116098, 0.112578, 0.129622]"
CN1[C@H]2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4ccsc4)[C@@H]3[C@@H]1CC2,"[-0.223707, -0.24467, 0.122609, -0.20282, 0.03743, -0.170284, 0.321768, -0.499619, 0.252495, -0.591131, 0.01418, 0.287502, -0.394997, 0.278276, -0.393173, -0.059338, 0.045746, -0.162566, -0.187345, 0.116624, -0.232467, -0.081422, 0.094809, -0.184371, -0.173272, 0.084544, 0.10225, 0.103861, 0.071522, 0.113153, 0.35426, 0.358624, 0.103876, 0.138395, 0.161785, 0.160865, 0.080171, 0.060764, 0.089074, 0.084495, 0.08578, 0.076324]"
CCN(CC)C(=O)C1C=C2c3cccc4c3C(C=N4)CC2N(C)C1,"[-0.356746, 0.030641, -0.189491, 0.021201, -0.362102, 0.481912, -0.56035, -0.105127, -0.162149, 0.004356, 0.03129, -0.150595, -0.094637, -0.174431, 0.170305, -0.042232, -0.045038, 0.114787, -0.379541, -0.194654, 0.095775, -0.192891, -0.227961, -0.046363, 0.112182, 0.102596, 0.112968, 0.06421, 0.079359, 0.071361, 0.075488, 0.110925, 0.111222, 0.116247, 0.08639, 0.101629, 0.108948, 0.105843, 0.123466, 0.103532, 0.10051, 0.091403, 0.096788, 0.040233, 0.07976, 0.104071, 0.097018, 0.078015, 0.059876]"
CNC1CC2CCC(C1)N2C(C(=O)OC)C(C)C,"[-0.181494, -0.420176, 0.172365, -0.235248, 0.121304, -0.18723, -0.188623, 0.118613, -0.234429, -0.246449, -0.057951, 0.567953, -0.51453, -0.267671, -0.123726, 0.10181, -0.363926, -0.366065, 0.06384, 0.094489, 0.092846, 0.234195, 0.017654, 0.079518, 0.089609, 0.051949, 0.075713, 0.08013, 0.080988, 0.0758, 0.048121, 0.084188, 0.07965, 0.060611, 0.103374, 0.109198, 0.101942, 0.051711, 0.105728, 0.103429, 0.106154, 0.10471, 0.101951, 0.107975]"
CCn1c(C2CCCN(C(=O)C3(Cn4ccnc4)CC3)C2)n[nH]c1=O,"[-0.36101, 0.044568, -0.19794, 0.245749, -0.049619, -0.144062, -0.142371, -0.011761, -0.199227, 0.469355, -0.533984, 0.008135, -0.068448, 0.009502, -0.130026, -0.044659, -0.409963, 0.079255, -0.237289, -0.240025, -0.051405, -0.329586, -0.288243, 0.579181, -0.608042, 0.120685, 0.118615, 0.111529, 0.088445, 0.074265, 0.081637, 0.080311, 0.083, 0.084401, 0.094849, 0.056836, 0.065515, 0.096789, 0.106739, 0.130588, 0.117688, 0.109721, 0.122336, 0.119189, 0.121392, 0.11753, 0.081418, 0.093709, 0.334729]"
O=C(c1ccccc1)C[N+]1(CC#Cc2ccccc2)CCOCC1,"[-0.433049, 0.434924, -0.058618, -0.094754, -0.089431, -0.048254, -0.08929, -0.073814, -0.221685, 0.180904, -0.030183, -0.134291, -0.076183, 0.113009, -0.123173, -0.087559, -0.079149, -0.087794, -0.127717, -0.118224, 0.030486, -0.272515, 0.037209, -0.11035, 0.108585, 0.117495, 0.117808, 0.119722, 0.117631, 0.139133, 0.142053, 0.142672, 0.134484, 0.116291, 0.116177, 0.112996, 0.115504, 0.111248, 0.124472, 0.133839, 0.110944, 0.064413, 0.058265, 0.105597, 0.121678, 0.128492]"
Cc1nn(C)c(C)c1C1COCCN1C(=O)c1cnc(N)c(Cl)c1,"[-0.374367, 0.194722, -0.418729, 0.16106, -0.241612, 0.117967, -0.379918, -0.203773, 0.099011, 0.012453, -0.289266, 0.045302, -0.067943, -0.197226, 0.48917, -0.550624, -0.11178, 0.091601, -0.416417, 0.397005, -0.653626, -0.008253, -0.097094, -0.116094, 0.131781, 0.122267, 0.110754, 0.133847, 0.112085, 0.114619, 0.129422, 0.126412, 0.135162, 0.079197, 0.05711, 0.070397, 0.050538, 0.081797, 0.080964, 0.080181, 0.097577, 0.330514, 0.350399, 0.123408]"
Cc1cc(F)ccc1S(=O)(=O)N1CC(C)C(C)(O)C1,"[-0.391066, 0.213536, -0.29502, 0.331658, -0.160184, -0.238015, -0.044849, -0.19367, 1.112746, -0.566571, -0.572418, -0.306188, -0.042561, -0.03831, -0.348807, 0.361611, -0.440156, -0.599208, -0.091476, 0.127399, 0.138096, 0.127879, 0.151891, 0.150801, 0.128249, 0.09191, 0.058642, 0.074011, 0.113208, 0.105277, 0.105064, 0.125832, 0.120545, 0.127924, 0.385688, 0.075772, 0.100761]"
COc1cc2c(c(NC(C)C)c1OC)CCNC2,"[-0.13177, -0.231495, 0.155974, -0.29305, 0.050011, -0.039411, 0.092443, -0.437041, 0.252634, -0.398781, -0.390166, 0.031882, -0.215694, -0.134884, -0.170765, 0.019658, -0.438023, -0.002043, 0.089529, 0.088585, 0.101047, 0.130439, 0.254829, 0.041175, 0.109778, 0.114598, 0.106424, 0.113, 0.107467, 0.11223, 0.09361, 0.102133, 0.086514, 0.078938, 0.086268, 0.036202, 0.064673, 0.245633, 0.064859, 0.052589]"
S=C1N2CC(CC(O)c3n(C)c4c(cccc4)c3C1)CCC2,"[-0.544851, 0.27689, -0.078142, -0.075447, 0.036318, -0.24731, 0.21075, -0.539008, 0.008911, -0.017347, -0.2202, 0.099848, -0.034142, -0.121935, -0.131918, -0.10939, -0.19548, -0.079419, -0.202422, -0.15237, -0.145528, -0.018872, 0.083228, 0.095058, 0.038827, 0.095906, 0.096461, 0.061483, 0.347696, 0.108309, 0.111598, 0.128544, 0.105049, 0.102406, 0.102725, 0.113152, 0.10064, 0.120023, 0.076228, 0.079653, 0.068885, 0.094597, 0.076972, 0.073626]"
CC1CC2(CCC1OCc1ccccc1)OCCO2,"[-0.359554, 0.033133, -0.283177, 0.465998, -0.251429, -0.180706, 0.162848, -0.301616, 0.021164, 0.076294, -0.141825, -0.097393, -0.112656, -0.098105, -0.160153, -0.354419, 0.040427, 0.044738, -0.358366, 0.101209, 0.104988, 0.104867, 0.066904, 0.096396, 0.101472, 0.096198, 0.101878, 0.077103, 0.087969, 0.031398, 0.059159, 0.056414, 0.10749, 0.102591, 0.101734, 0.101666, 0.10739, 0.068795, 0.055301, 0.055324, 0.068549]"
Cc1ccc(S(=O)(=O)N(C(F)F)C(C)(C)C)cc1,"[-0.384075, 0.188918, -0.152385, -0.065026, -0.124025, 1.14839, -0.5671, -0.563252, -0.485916, 0.562852, -0.239057, -0.23848, 0.392595, -0.419544, -0.419355, -0.423761, -0.06699, -0.156513, 0.129605, 0.123957, 0.123161, 0.12141, 0.117319, 0.042383, 0.125341, 0.126418, 0.115629, 0.131186, 0.116969, 0.126179, 0.116456, 0.128796, 0.124672, 0.122791, 0.120452]"
CN1CCN(c2cc(C#N)nc3c2NCCC3)CC1,"[-0.228857, -0.185786, -0.041081, -0.04094, -0.213316, 0.099403, -0.233497, 0.154817, 0.256041, -0.459118, -0.383486, 0.17973, 0.091138, -0.325821, 0.028915, -0.155176, -0.184431, -0.052486, -0.06044, 0.072178, 0.101508, 0.09798, 0.071221, 0.05477, 0.063875, 0.07538, 0.137739, 0.272183, 0.076049, 0.057287, 0.084338, 0.091417, 0.096426, 0.102475, 0.087089, 0.063521, 0.059806, 0.08915]"
Cc1cc(C)c(C(C)CCN2CCNCC2)c(C)c1,"[-0.367873, 0.159142, -0.248775, 0.109935, -0.370465, -0.063895, 0.062495, -0.357995, -0.196163, -0.032254, -0.215377, -0.052408, -0.006897, -0.434704, -0.01273, -0.054622, 0.120201, -0.360562, -0.250398, 0.113847, 0.113776, 0.11388, 0.10366, 0.114834, 0.11716, 0.114999, 0.052084, 0.10383, 0.102848, 0.107427, 0.073329, 0.067262, 0.0611, 0.061576, 0.04316, 0.068092, 0.06331, 0.069522, 0.228859, 0.062312, 0.048931, 0.074088, 0.051199, 0.106007, 0.113442, 0.115452, 0.107357]"
O=S(=O)(c1ccc2ccccc2c1)n1ccc(C2CC2)n1,"[-0.555574, 1.118565, -0.524401, -0.107617, -0.0812, -0.126856, 0.081896, -0.145523, -0.075407, -0.094154, -0.131453, 0.071985, -0.104042, -0.0624, -0.024596, -0.280984, 0.201723, -0.053867, -0.227874, -0.223811, -0.335796, 0.115906, 0.124142, 0.115364, 0.111124, 0.110209, 0.117426, 0.131633, 0.140594, 0.149359, 0.100113, 0.117434, 0.11698, 0.115679, 0.115419]"
S(C[C@@H]1N(C(=O)OC(=C)C)c2c(ccc(OC)c2)NC1=O)C,"[-0.086203, -0.194708, 0.019924, -0.235806, 0.677459, -0.568115, -0.308864, 0.375599, -0.47961, -0.427885, 0.120648, 0.120812, -0.158445, -0.237224, 0.255006, -0.212707, -0.130529, -0.275884, -0.39372, 0.525298, -0.549316, -0.359616, 0.124544, 0.101997, 0.109976, 0.169037, 0.164613, 0.141713, 0.140604, 0.136276, 0.12509, 0.12272, 0.095472, 0.110197, 0.095928, 0.144218, 0.329453, 0.131831, 0.150282, 0.129932]"
O=S(=O)(c1cccs1)N1CCC2N=c3ccccc3=C2C1,"[-0.56602, 1.128891, -0.578862, -0.213126, -0.088717, -0.109365, -0.162802, 0.167424, -0.299678, -0.01702, -0.180046, 0.108381, -0.466576, 0.239239, -0.169303, -0.065416, -0.105166, -0.111158, -0.051562, 0.028104, -0.047823, 0.133429, 0.135083, 0.163121, 0.093373, 0.087923, 0.092953, 0.102844, 0.104225, 0.122314, 0.110077, 0.107865, 0.106545, 0.090564, 0.110286]"
CC(=O)OC12CCCC(CCC(=O)O)(CC1)C2=O,"[-0.498766, 0.700396, -0.547889, -0.342564, 0.208511, -0.21474, -0.113785, -0.170035, 0.032753, -0.145622, -0.295448, 0.715911, -0.573267, -0.570388, -0.168834, -0.216353, 0.377692, -0.416469, 0.149886, 0.161674, 0.162099, 0.096435, 0.104618, 0.076853, 0.085565, 0.091687, 0.082822, 0.084371, 0.084343, 0.130121, 0.121993, 0.420603, 0.087575, 0.093699, 0.105852, 0.098702]"
NC1CCCc2c1nnc1cc(C(F)(F)F)nn21,"[-0.71503, 0.171058, -0.202407, -0.111115, -0.187383, 0.14275, 0.040361, -0.139317, -0.206079, 0.228875, -0.275766, -0.008787, 0.758843, -0.245142, -0.244676, -0.236983, -0.28603, 0.128387, 0.285081, 0.296999, 0.06212, 0.085359, 0.08768, 0.084884, 0.080866, 0.110955, 0.115552, 0.178942]"
Cn1c(CNc2c3c(nc4nncn24)CCC3)nc2ccccc12,"[-0.209544, -0.040246, 0.251129, -0.063643, -0.405288, 0.286558, -0.136438, 0.282906, -0.437505, 0.394669, -0.346062, -0.225078, 0.068664, -0.128083, -0.202348, -0.110531, -0.134409, -0.498935, 0.148201, -0.153479, -0.114883, -0.100599, -0.179118, 0.077106, 0.129507, 0.098764, 0.114816, 0.124618, 0.093639, 0.284307, 0.127465, 0.109159, 0.109846, 0.075919, 0.08145, 0.095107, 0.081342, 0.122312, 0.10525, 0.106858, 0.116597]"
Nc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1,"[-0.678831, 0.289347, -0.230921, -0.118519, 0.043862, -0.073097, 0.04503, -0.127978, -0.228401, 0.287396, -0.680593, -0.231218, -0.120833, 0.041415, -0.121504, -0.234177, 0.28996, -0.681565, -0.227509, -0.128046, -0.132905, -0.228647, 0.311677, 0.318419, 0.113518, 0.096832, 0.068013, 0.10185, 0.114839, 0.319967, 0.312495, 0.114049, 0.095592, 0.097919, 0.115638, 0.312468, 0.320231, 0.113754, 0.102043, 0.105363, 0.113068]"
CSc1nccn1C(=O)c1ccn(C(F)F)n1,"[-0.345763, -0.013047, 0.248027, -0.410472, -0.013435, -0.122385, -0.117369, 0.513098, -0.449449, 0.063777, -0.232126, -0.02673, 0.034502, 0.516312, -0.215112, -0.218042, -0.290442, 0.138233, 0.156767, 0.139928, 0.127217, 0.127932, 0.165927, 0.143696, 0.078956]"
NC1CN(c2cccc3occ(C(F)(F)F)c23)C1,"[-0.70189, 0.189606, -0.086615, -0.209733, 0.164633, -0.19821, -0.067851, -0.214306, 0.2134, -0.154941, 0.072056, -0.253808, 0.782091, -0.261094, -0.251694, -0.249686, -0.075906, -0.08677, 0.284644, 0.284116, 0.019326, 0.081333, 0.070242, 0.10748, 0.108275, 0.141481, 0.14039, 0.071979, 0.081448]"
CC(C)(C)OC(=O)N1CCC(F)(F)C(C)(C(=O)O)C1,"[-0.422098, 0.456223, -0.438125, -0.444671, -0.352972, 0.66893, -0.57772, -0.249757, -0.006174, -0.31905, 0.521907, -0.229171, -0.238187, -0.102636, -0.356503, 0.661479, -0.546464, -0.537159, -0.058492, 0.122752, 0.122558, 0.121536, 0.129903, 0.125891, 0.12494, 0.122091, 0.130963, 0.128727, 0.096378, 0.08226, 0.135424, 0.11946, 0.136739, 0.117996, 0.128197, 0.429679, 0.104984, 0.090162]"
O=C1N(CCC(=O)OCC)C(=O)C(C(=O)C)c2c1cccc2,"[-0.493659, 0.500894, -0.224283, 0.006051, -0.314435, 0.636798, -0.537494, -0.30541, 0.12239, -0.367266, 0.52841, -0.50538, -0.278101, 0.560597, -0.454871, -0.481736, 0.094378, -0.10968, -0.073083, -0.102628, -0.058946, -0.140576, 0.091674, 0.09689, 0.136285, 0.135588, 0.064387, 0.063814, 0.117416, 0.115099, 0.114894, 0.143369, 0.156041, 0.146746, 0.159022, 0.115365, 0.114667, 0.11082, 0.115951]"
CC1(CO)CC(O)CC2(C)C1C(O)CC13CC4C(CC21)C4(C)C3,"[-0.379117, 0.147152, 0.071441, -0.562808, -0.229376, 0.262538, -0.585792, -0.268698, 0.154077, -0.384241, -0.131277, 0.238512, -0.549884, -0.267765, 0.139224, -0.190439, -0.118546, -0.101685, -0.144451, -0.069491, 0.14547, -0.376669, -0.225893, 0.101959, 0.108461, 0.105073, 0.034262, 0.048899, 0.371978, 0.094271, 0.086441, 0.019701, 0.368316, 0.081394, 0.087406, 0.106285, 0.104744, 0.109648, 0.064223, 0.023701, 0.363508, 0.084365, 0.077893, 0.077838, 0.080042, 0.082875, 0.081298, 0.067412, 0.068953, 0.048119, 0.1045, 0.10186, 0.107196, 0.083202, 0.081893]"
CCN(C(=O)c1cccc(OC)n1)C(c1cccnc1)C(C)C,"[-0.354325, 0.02852, -0.203435, 0.454629, -0.537946, 0.159949, -0.208454, 0.005526, -0.280765, 0.408714, -0.219569, -0.135661, -0.417361, 0.049856, 0.020666, -0.087486, -0.139867, 0.080256, -0.348092, 0.051838, 0.081517, -0.36413, -0.367438, 0.110089, 0.113984, 0.1061, 0.066251, 0.070818, 0.128139, 0.112516, 0.131431, 0.099113, 0.101567, 0.114904, 0.074719, 0.112171, 0.116072, 0.085794, 0.080249, 0.056105, 0.111212, 0.104185, 0.109601, 0.112456, 0.105726, 0.099857]"
Cc1nn(-c2ccccn2)c(C)c1N1CCN(Cc2ccoc2)CC1,"[-0.365499, 0.175285, -0.380517, 0.037078, 0.302884, -0.208015, -0.024826, -0.158391, 0.109648, -0.376566, 0.096118, -0.374219, -0.061988, -0.163958, -0.046239, -0.054259, -0.201758, -0.043299, 0.014081, -0.269019, 0.013707, -0.133332, -0.041226, -0.055747, -0.049343, 0.120096, 0.119488, 0.12983, 0.139359, 0.116039, 0.120942, 0.090554, 0.124875, 0.121336, 0.131754, 0.054327, 0.0805, 0.070413, 0.050602, 0.06021, 0.078327, 0.147265, 0.118528, 0.121078, 0.050997, 0.076638, 0.081082, 0.055164]"
NC(C(=O)O)c1ccccc1SC(F)(F)F,"[-0.671097, 0.026058, 0.633008, -0.544974, -0.537509, 0.045774, -0.124757, -0.070126, -0.089202, -0.113215, 0.030647, -0.167845, 0.713108, -0.236995, -0.221747, -0.22894, 0.283195, 0.301306, 0.094925, 0.422646, 0.111897, 0.111342, 0.114122, 0.11838]"
O=C1O[C@H]2[C@@H](C1=C)C[C@]1(C)[C@@](C)([C@H]1CC[C@@H](O)C)C2,"[-0.531491, 0.565349, -0.31068, 0.184831, -0.064114, -0.027496, -0.277607, -0.187271, 0.100461, -0.360579, 0.109021, -0.36428, -0.136092, -0.121856, -0.189673, 0.302836, -0.599357, -0.418231, -0.234521, 0.051193, 0.0824, 0.146307, 0.14906, 0.075539, 0.091964, 0.107823, 0.105391, 0.108255, 0.109075, 0.105322, 0.108123, 0.083165, 0.065376, 0.072134, 0.083434, 0.086189, 0.012168, 0.378107, 0.116654, 0.111563, 0.118035, 0.099601, 0.093875]"
Cc1cccc(N2CCN(C(C)(C)CN)CC2)c1C,"[-0.365024, 0.103963, -0.186, -0.097539, -0.198947, 0.116078, -0.214465, -0.033373, -0.043319, -0.274839, 0.275541, -0.401151, -0.414819, 0.003688, -0.669516, -0.048576, -0.049157, 0.023522, -0.353702, 0.115655, 0.113921, 0.114309, 0.103132, 0.101501, 0.106998, 0.072814, 0.054594, 0.052969, 0.065274, 0.106994, 0.101946, 0.110221, 0.115124, 0.108075, 0.119867, 0.067727, 0.037557, 0.281251, 0.279075, 0.05525, 0.080444, 0.056015, 0.079106, 0.111217, 0.104265, 0.112333]"
COC(=O)C1Sc2[nH]c(=O)sc2C2c3ccccc3OC(=O)C12,"[-0.127143, -0.24194, 0.568856, -0.501204, -0.130779, -0.032507, 0.101773, -0.365775, 0.494206, -0.514559, -0.04323, -0.115346, -0.012583, -0.037747, -0.109934, -0.114954, -0.07511, -0.197495, 0.215051, -0.261728, 0.605829, -0.485469, -0.149166, 0.1168, 0.11011, 0.11214, 0.133789, 0.343519, 0.105312, 0.112094, 0.112111, 0.111515, 0.140005, 0.133559]"
CN(C)CC1CCc2nc3c(cc2C1=O)C(=O)C(CN(C)C)CC3,"[-0.23106, -0.139853, -0.229253, -0.048671, -0.109602, -0.148149, -0.209384, 0.293887, -0.43284, 0.29299, -0.147756, -0.00918, -0.148778, 0.441642, -0.459916, 0.444336, -0.461454, -0.110527, -0.048013, -0.143026, -0.228512, -0.224471, -0.148639, -0.210101, 0.100367, 0.074543, 0.097997, 0.073214, 0.095189, 0.10165, 0.072738, 0.050808, 0.097081, 0.084335, 0.085347, 0.108208, 0.110112, 0.11756, 0.096828, 0.073639, 0.050803, 0.097642, 0.073686, 0.100104, 0.072572, 0.100585, 0.092474, 0.084596, 0.086663, 0.107215, 0.110377]"
CSc1nc(Cl)cc(SC2CCNCC2)n1,"[-0.34608, -0.032779, 0.366044, -0.441657, 0.35784, -0.106533, -0.315535, 0.284956, -0.116527, 0.052274, -0.183128, 0.031301, -0.450166, 0.014588, -0.186706, -0.41942, 0.140813, 0.15406, 0.14216, 0.161839, 0.075262, 0.08339, 0.092983, 0.054933, 0.043785, 0.238365, 0.071878, 0.051653, 0.091616, 0.088795]"
N#Cc1c(-c2ccccn2)nc2cccc(Br)n12,"[-0.434264, 0.236949, 0.003308, 0.128647, 0.190394, -0.151162, -0.040934, -0.144552, 0.096097, -0.324918, -0.453714, 0.32108, -0.188379, -0.034818, -0.197707, 0.175644, -0.023015, -0.038354, 0.124757, 0.117122, 0.120512, 0.091824, 0.149398, 0.128564, 0.14752]"
CCOc1ccc(O)c(C2(CC)COC(C)CN2)c1,"[-0.365744, 0.118566, -0.261351, 0.233053, -0.194872, -0.228229, 0.246682, -0.49162, -0.047435, 0.199922, -0.14175, -0.316276, -0.033739, -0.303766, 0.212332, -0.39743, -0.069399, -0.437888, -0.266423, 0.110833, 0.115761, 0.114505, 0.05832, 0.057036, 0.12558, 0.120839, 0.398715, 0.073757, 0.082495, 0.097167, 0.09704, 0.097713, 0.045716, 0.084393, 0.02428, 0.112468, 0.115529, 0.116629, 0.080014, 0.077435, 0.236439, 0.102702]"
NCC1(CN2CCOC3CCCCC23)CCOCC1,"[-0.692755, 0.013944, 0.095497, -0.090497, -0.203248, -0.083336, 0.050739, -0.320854, 0.168589, -0.192389, -0.11935, -0.116475, -0.186629, 0.064461, -0.214986, 0.077794, -0.300215, 0.078906, -0.223664, 0.266861, 0.270469, 0.052692, 0.059355, 0.066263, 0.062091, 0.084453, 0.047743, 0.059551, 0.045938, 0.029256, 0.077886, 0.086419, 0.068178, 0.066897, 0.066216, 0.068456, 0.073542, 0.081592, 0.035488, 0.08251, 0.075247, 0.04542, 0.062287, 0.058719, 0.042125, 0.073906, 0.084907]"
CC(C(=O)O)N(C(=O)OC(C)(C)C)c1ccncc1,"[-0.372313, 0.041651, 0.627666, -0.536213, -0.534502, -0.261237, 0.687147, -0.553632, -0.351804, 0.454188, -0.439795, -0.424835, -0.441615, 0.239449, -0.22052, 0.105682, -0.370577, 0.113027, -0.246823, 0.127065, 0.121219, 0.12216, 0.106065, 0.433363, 0.127684, 0.123243, 0.128428, 0.12481, 0.123525, 0.122718, 0.13012, 0.12514, 0.128439, 0.141797, 0.088515, 0.085409, 0.12536]"
Nc1ncccc1CNc1c(F)cccc1Cl,"[-0.660351, 0.405989, -0.452295, 0.106843, -0.207435, -0.070764, -0.093457, -0.002659, -0.400011, 0.047384, 0.218342, -0.135027, -0.229798, -0.071815, -0.175063, 0.075993, -0.105804, 0.321593, 0.338246, 0.085195, 0.114871, 0.112153, 0.063247, 0.083266, 0.245842, 0.142116, 0.116536, 0.126861]"
C=CCn1c(C)nnc1SCC(=O)[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3,"[-0.322103, -0.064067, -0.011574, -0.10246, 0.310286, -0.414129, -0.333355, -0.270692, 0.167983, -0.021533, -0.266095, 0.470707, -0.457993, -0.157166, 0.026128, -0.191834, 0.039079, -0.191366, 0.042263, -0.194903, -0.191322, 0.016319, -0.181322, 0.136792, 0.140994, 0.110656, 0.0952, 0.104022, 0.135558, 0.139737, 0.156554, 0.142179, 0.140201, 0.088387, 0.051158, 0.070726, 0.073504, 0.043212, 0.067423, 0.069695, 0.043421, 0.075076, 0.073531, 0.078005, 0.073983, 0.042198, 0.074514, 0.072421]"
COc1ccc(-n2nc(C(C)=O)c(C)c3c(=N)c(C#N)c(N)nc2-3)cc1,"[-0.133483, -0.211574, 0.269339, -0.198756, -0.123836, 0.09465, 0.107966, -0.217902, 0.012285, 0.523586, -0.476773, -0.453951, 0.167438, -0.375456, -0.103652, 0.318388, -0.643919, -0.319918, 0.30751, -0.505333, 0.469196, -0.618189, -0.528824, 0.298742, -0.127449, -0.226762, 0.098981, 0.113515, 0.098787, 0.134504, 0.132761, 0.157849, 0.161528, 0.15068, 0.122135, 0.145919, 0.13849, 0.286196, 0.343842, 0.350429, 0.134232, 0.126827]"
CCc1nn(O)c2ccc(OCCN(C)C)cc2[n+]1=O,"[-0.31453, -0.164577, 0.259627, -0.269818, 0.369794, -0.35519, 0.064407, -0.103913, -0.113452, 0.320243, -0.193079, 0.037038, -0.063981, -0.13641, -0.229865, -0.229918, -0.28209, 0.108123, 0.257991, -0.345972, 0.129118, 0.11192, 0.113504, 0.124074, 0.121402, 0.43205, 0.156771, 0.15802, 0.081855, 0.084905, 0.087573, 0.062584, 0.104117, 0.100193, 0.079511, 0.078334, 0.108668, 0.094952, 0.15602]"
CC(C#N)c1ncc(-c2ccccc2Br)o1,"[-0.350883, -0.011444, 0.298661, -0.4471, 0.357219, -0.399345, -0.08313, 0.163282, -0.012302, -0.107326, -0.094805, -0.072524, -0.136395, 0.080908, -0.11405, -0.218803, 0.128932, 0.131573, 0.132849, 0.133999, 0.144623, 0.119283, 0.114374, 0.116005, 0.126401]"
Cc1[nH]n(C2=NC(=O)CC(C(F)(F)F)=N2)c(=O)c1CCO,"[-0.393318, 0.277711, -0.282773, -0.069271, 0.526634, -0.601638, 0.64769, -0.552979, -0.365615, 0.19735, 0.715243, -0.234104, -0.232102, -0.235244, -0.359569, 0.467283, -0.505949, -0.20269, -0.149387, 0.124805, -0.577253, 0.153992, 0.148373, 0.153276, 0.309349, 0.174571, 0.193462, 0.096094, 0.09817, 0.051565, 0.041777, 0.384545]"
CN(C)c1ccc(Br)nc1Br,"[-0.225322, -0.126761, -0.228069, 0.096236, -0.089169, -0.16911, 0.257853, -0.124546, -0.355659, 0.194448, -0.105691, 0.103626, 0.088855, 0.108861, 0.109395, 0.111537, 0.084388, 0.129647, 0.139482]"
CC(N)c1cnc(N(CC(F)(F)F)C(C)C)s1,"[-0.383051, 0.243762, -0.705073, -0.079018, -0.004244, -0.435609, 0.272311, -0.149964, -0.234288, 0.766629, -0.256057, -0.242168, -0.25703, 0.21915, -0.390376, -0.400179, -0.042638, 0.110133, 0.112534, 0.11437, 0.023477, 0.288112, 0.279471, 0.112034, 0.13844, 0.139867, 0.055854, 0.10949, 0.118887, 0.122392, 0.10715, 0.125352, 0.12028]"
CC(=O)c1c(N)cc(C(F)(F)F)cc1C(F)(F)F,"[-0.482438, 0.519357, -0.462586, -0.152891, 0.305847, -0.638487, -0.195728, -0.088026, 0.761384, -0.253144, -0.245388, -0.249245, -0.139101, -0.104021, 0.761684, -0.246022, -0.242216, -0.24626, 0.137154, 0.167489, 0.155429, 0.334167, 0.340295, 0.134295, 0.12845]"
Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/P(=O)(O)O)[C@@H](O)[C@H]1F,"[-0.622831, 0.46968, -0.528918, 0.268727, -0.466265, 0.265734, -0.048215, -0.411634, 0.148722, -0.161029, 0.224442, -0.330627, 0.155725, -0.022672, -0.424573, 1.3896, -0.810142, -0.696106, -0.700004, 0.12934, -0.563383, 0.103508, -0.192312, 0.345373, 0.348474, 0.081093, 0.130735, 0.089625, 0.09118, 0.127891, 0.165019, 0.45542, 0.451284, 0.058098, 0.402815, 0.076226]"
CCOC(=O)C1CCC(N)C(NC(=O)OC(C)(C)C)C1,"[-0.365126, 0.122188, -0.273778, 0.592857, -0.566248, -0.104929, -0.135495, -0.193155, 0.15308, -0.7203, 0.14712, -0.515487, 0.734062, -0.626683, -0.355261, 0.455534, -0.437671, -0.4236, -0.436696, -0.209819, 0.114649, 0.115856, 0.115712, 0.06686, 0.063002, 0.083969, 0.081083, 0.075172, 0.074775, 0.076677, 0.051344, 0.273908, 0.284439, 0.064011, 0.32087, 0.12959, 0.124982, 0.1211, 0.120601, 0.120927, 0.122432, 0.124872, 0.130066, 0.123626, 0.087062, 0.091821]"
O=C1OC(Oc2c(OC)cccc2)(C)Oc2c1cccc2,"[-0.497338, 0.61467, -0.379794, 0.666459, -0.357813, 0.148146, 0.163855, -0.19655, -0.124408, -0.205304, -0.091415, -0.115533, -0.183123, -0.504898, -0.332893, 0.288482, -0.207704, -0.043111, -0.13239, -0.035776, -0.211666, 0.089393, 0.096402, 0.106086, 0.128417, 0.10714, 0.105863, 0.121126, 0.159864, 0.161214, 0.169146, 0.120738, 0.115636, 0.113764, 0.143315]"
Cc1ccc(C2NC(=O)N(C)C3=C2C(=O)OC3)cc1,"[-0.38029, 0.157544, -0.159612, -0.139069, 0.021361, 0.170426, -0.461856, 0.628294, -0.59027, -0.130895, -0.211667, 0.17062, -0.276439, 0.563056, -0.521785, -0.304641, -0.008975, -0.131232, -0.157006, 0.119505, 0.118456, 0.118582, 0.108205, 0.099083, 0.070018, 0.324408, 0.112451, 0.135893, 0.114323, 0.109276, 0.112879, 0.109979, 0.10938]"
NC1=NNC(=O)c2nnc3c(C(=O)O)cnn3c2S1,"[-0.616837, 0.369794, -0.337259, -0.26344, 0.480924, -0.530083, -0.009721, -0.093023, -0.162832, 0.241866, -0.251557, 0.670169, -0.520827, -0.538872, 0.034759, -0.270851, 0.133743, 0.10334, -0.028919, 0.35685, 0.343408, 0.330269, 0.41151, 0.14759]"
Cc1cn(C)nc1C(=O)N(CCN(C)C)c1nc2ccccc2s1,"[-0.351306, 0.040433, -0.172905, 0.232125, -0.249919, -0.333071, -0.028445, 0.49905, -0.474093, -0.168977, -0.048711, -0.052212, -0.130201, -0.222118, -0.231667, 0.292038, -0.438955, 0.190879, -0.165693, -0.102704, -0.109513, -0.128373, -0.032193, -0.007826, 0.118959, 0.127286, 0.128044, 0.142209, 0.133745, 0.124123, 0.119138, 0.096989, 0.076839, 0.055675, 0.082366, 0.076513, 0.098302, 0.08463, 0.098876, 0.100359, 0.077982, 0.122453, 0.105585, 0.107035, 0.117252]"
COC(=O)C(C)n1c(C(C)=O)nc2ccc(F)c(F)c12,"[-0.124152, -0.243113, 0.555403, -0.509209, 0.017529, -0.371258, -0.05334, 0.153632, 0.47954, -0.461575, -0.449635, -0.413571, 0.150465, -0.13467, -0.208002, 0.178535, -0.130338, 0.099931, -0.105534, 0.006507, 0.10653, 0.113027, 0.105883, 0.116263, 0.129723, 0.12235, 0.129042, 0.147174, 0.154669, 0.155801, 0.133608, 0.148785]"
O=C(N1N=C(c2c(O)cccc2)C[C@H]1c1c(O)cccc1)NO,"[-0.563294, 0.560776, -0.091484, -0.297544, 0.228417, -0.100796, 0.302912, -0.473406, -0.259727, -0.054371, -0.14009, -0.092137, -0.240598, 0.100684, -0.064352, 0.282068, -0.493879, -0.255175, -0.073045, -0.142204, -0.114365, -0.293115, -0.396424, 0.399539, 0.129455, 0.107943, 0.109217, 0.109375, 0.114673, 0.121104, 0.079451, 0.400031, 0.1252, 0.102646, 0.104863, 0.104864, 0.284942, 0.377846]"
S(c1ncnc2n(C3OC(CO)C(=O)C3=O)cnc12)C,"[0.002773, 0.177552, -0.39538, 0.265799, -0.433328, 0.279654, -0.141928, 0.170462, -0.299417, 0.035479, 0.067421, -0.526906, 0.32318, -0.350936, 0.31242, -0.319006, 0.144646, -0.366467, 0.018603, -0.349713, 0.087331, 0.109792, 0.10863, 0.048737, 0.097708, 0.373157, 0.120926, 0.158854, 0.139358, 0.140601]"
Cc1nc2n(C)c3ccccc3n2c1C(=O)CN1CCOCC1,"[-0.392032, 0.275273, -0.529503, 0.355179, -0.065194, -0.204693, 0.076794, -0.179527, -0.104575, -0.111374, -0.165676, 0.107612, -0.077872, -0.131123, 0.404676, -0.484489, -0.143103, -0.173958, -0.076324, 0.041304, -0.297308, 0.041429, -0.079803, 0.134596, 0.128253, 0.117504, 0.113481, 0.131328, 0.118909, 0.121059, 0.107575, 0.109162, 0.136239, 0.07701, 0.088582, 0.081196, 0.057866, 0.073043, 0.050732, 0.075382, 0.050935, 0.059948, 0.081487]"
CC(C)c1nncn1C(Cc1ccccc1)C(=O)O,"[-0.351127, 0.059306, -0.354712, 0.251095, -0.342164, -0.313171, 0.076194, -0.089251, 0.00121, -0.219976, 0.101981, -0.15205, -0.090299, -0.105937, -0.089813, -0.143456, 0.65083, -0.549187, -0.528144, 0.116914, 0.106915, 0.110121, 0.075845, 0.116233, 0.089426, 0.110806, 0.14165, 0.10109, 0.112707, 0.119323, 0.116491, 0.108387, 0.108421, 0.10939, 0.104442, 0.44051]"
COc1ccnc(NS(=O)(=O)c2sccc2OC)c1,"[-0.135007, -0.198255, 0.32712, -0.341754, 0.148242, -0.462864, 0.434582, -0.56107, 1.208939, -0.567466, -0.531192, -0.364982, 0.155079, -0.121588, -0.233556, 0.283997, -0.173869, -0.1284, -0.385765, 0.098382, 0.101048, 0.11143, 0.132311, 0.084598, 0.336833, 0.165249, 0.150878, 0.116386, 0.102265, 0.099977, 0.148451]"
C=CN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN,"[-0.441239, 0.063116, -0.145391, 0.038617, -0.350853, 0.475339, -0.550161, -0.048603, 0.062156, -0.157867, -0.190064, 0.129517, 0.14638, -0.253911, -0.248864, 0.012927, 0.014972, -0.250548, -0.281982, -0.061975, 0.0663, -0.714692, 0.15068, 0.150789, 0.093034, 0.079701, 0.075654, 0.106214, 0.109366, 0.11772, 0.115558, 0.134199, 0.138559, 0.082421, 0.101094, 0.101043, 0.080916, 0.132939, 0.127382, 0.094868, 0.057462, 0.063885, 0.288526, 0.284814]"
O=C1OCCC1C(=O)c1ccc(Br)cn1,"[-0.525007, 0.592206, -0.279615, 0.071114, -0.170201, -0.226546, 0.448405, -0.420753, 0.123107, -0.136334, -0.068924, 0.062983, -0.109995, 0.062707, -0.320074, 0.079727, 0.077503, 0.103816, 0.101173, 0.1562, 0.136856, 0.133631, 0.10802]"
CC(=O)Oc1cccc(C23CCCC(C2)N(C)C3C)c1,"[-0.501592, 0.693135, -0.548876, -0.312118, 0.261944, -0.217041, -0.066108, -0.165138, 0.086122, 0.065296, -0.171627, -0.110963, -0.180523, 0.127877, -0.247437, -0.222091, -0.229612, 0.125262, -0.385161, -0.25468, 0.162009, 0.161289, 0.163673, 0.134778, 0.106601, 0.104484, 0.076665, 0.077166, 0.062465, 0.071278, 0.067938, 0.071189, 0.04879, 0.096966, 0.084527, 0.099628, 0.073373, 0.096525, 0.035711, 0.108877, 0.112518, 0.111253, 0.125626]"
s1c2nc(C)cc(=O)n2c2c1C(=O)N(Cc1ccccc1)C2=O,"[0.151454, 0.287666, -0.45799, 0.382007, -0.410087, -0.405978, 0.543866, -0.505573, -0.119359, 0.059114, -0.185792, 0.527435, -0.448131, -0.257023, -0.044266, 0.071384, -0.150126, -0.090778, -0.105279, -0.092574, -0.147666, 0.484306, -0.416156, 0.142863, 0.14297, 0.137077, 0.164277, 0.101763, 0.103513, 0.112208, 0.106159, 0.104584, 0.105626, 0.108505]"
N#Cc1cc(C2CCC2)[nH]c(=O)c1Br,"[-0.401434, 0.28179, 0.088053, -0.282698, 0.26513, -0.041383, -0.154974, -0.130756, -0.154146, -0.346026, 0.514002, -0.569907, -0.092722, -0.040263, 0.148376, 0.080224, 0.082772, 0.088061, 0.077039, 0.078103, 0.082935, 0.087637, 0.340188]"
COc1ccc(S(=O)(=O)N2CCC23CCC3)c2ccccc12,"[-0.13658, -0.18445, 0.240929, -0.250548, -0.044855, -0.195034, 1.126852, -0.582636, -0.569229, -0.383398, 0.010014, -0.233875, 0.289808, -0.219109, -0.12645, -0.23011, 0.090192, -0.138844, -0.080279, -0.096736, -0.12219, -0.036415, 0.102235, 0.102063, 0.114317, 0.131555, 0.128017, 0.070576, 0.077066, 0.103477, 0.101673, 0.085797, 0.088479, 0.066009, 0.069709, 0.088608, 0.101714, 0.115285, 0.107272, 0.108663, 0.11043]"
C=C[C@@]1(C)CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,"[-0.33706, -0.057585, 0.133092, -0.380247, -0.085243, -0.233988, -0.023768, -0.18224, -0.003198, -0.213849, 0.052892, 0.161425, -0.533868, 0.029327, -0.192299, 0.118713, -0.387461, 0.201308, -0.164812, -0.084717, -0.098651, -0.132062, -0.008441, 0.129631, 0.129062, 0.081498, 0.109702, 0.104043, 0.107926, 0.074339, 0.068669, 0.063705, 0.068591, 0.07542, 0.074805, 0.060615, 0.083113, 0.07112, 0.051959, 0.059818, 0.373851, 0.113157, 0.08098, 0.116371, 0.106167, 0.106466, 0.111722]"
O1[C@@H](OC)[C@H]2C(=C[C@H](O)[C@H]3C(=C)[C@@H](C)C[C@@H](O)[C@]23C)[C@H]1OC,"[-0.374661, 0.33216, -0.289808, -0.125178, -0.150117, -0.01019, -0.220656, 0.245327, -0.563851, -0.134634, 0.104849, -0.396124, 0.042271, -0.357445, -0.215256, 0.192628, -0.552053, 0.09057, -0.384225, 0.321785, -0.293432, -0.122268, 0.028337, 0.105409, 0.089865, 0.086227, 0.094081, 0.123657, 0.057405, 0.371683, 0.075555, 0.134248, 0.136244, 0.058366, 0.102054, 0.106021, 0.105819, 0.088181, 0.095135, 0.026668, 0.340259, 0.114094, 0.113133, 0.106428, 0.03416, 0.101429, 0.081765, 0.084086]"
CCOC(=O)c1sc(Br)cc1N,"[-0.366673, 0.123792, -0.287179, 0.576273, -0.555278, -0.314625, 0.068907, 0.040083, -0.039286, -0.275077, 0.340471, -0.618686, 0.115151, 0.116088, 0.116058, 0.064236, 0.063586, 0.160486, 0.331975, 0.339697]"
C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC[C@](C)(O)[C@@]2(O)C1,"[-0.34856, -0.01146, 0.671267, -0.5556, -0.541215, 0.021456, -0.158206, -0.154079, 0.073931, -0.367662, -0.073694, -0.142408, -0.223793, 0.312416, -0.426505, -0.592477, 0.246833, -0.540102, -0.254278, 0.142019, 0.145491, 0.419689, 0.053861, 0.07633, 0.074389, 0.079082, 0.070279, 0.037417, 0.096401, 0.108994, 0.093632, 0.054699, 0.07717, 0.070572, 0.084729, 0.083259, 0.120134, 0.119082, 0.121113, 0.396, 0.363581, 0.093546, 0.082668]"
Cc1ccc(C)c(S(=O)(=O)C2(C(N)=O)CCCC2)c1,"[-0.373858, 0.154995, -0.114273, -0.149875, 0.173607, -0.388064, -0.150255, 1.0303, -0.56421, -0.602792, -0.114888, 0.597638, -0.695621, -0.564437, -0.159121, -0.116388, -0.121972, -0.166119, -0.136552, 0.12118, 0.122009, 0.123412, 0.112378, 0.117329, 0.137144, 0.124205, 0.120126, 0.344286, 0.360447, 0.087381, 0.101042, 0.075982, 0.063143, 0.078097, 0.060428, 0.088334, 0.107765, 0.117198]"
CC(C)(C)Oc1ccc(C#N)c(S(C)(=O)=O)c1F,"[-0.425777, 0.435637, -0.438861, -0.439146, -0.259782, 0.191925, -0.183512, -0.08692, 0.038747, 0.263913, -0.430341, -0.242009, 1.160316, -0.525779, -0.580067, -0.574124, 0.210536, -0.105018, 0.123994, 0.127422, 0.127542, 0.139359, 0.132538, 0.117653, 0.13338, 0.136886, 0.119727, 0.137579, 0.136779, 0.183045, 0.179785, 0.194575]"
CC(=O)N1CC(C2CC2)c2[nH]c(Br)cc21,"[-0.475281, 0.572967, -0.580472, -0.180225, -0.036695, -0.0332, -0.030343, -0.244176, -0.237596, 0.052238, -0.287532, 0.153136, -0.112578, -0.32834, 0.084557, 0.141778, 0.149922, 0.142685, 0.081518, 0.080529, 0.075189, 0.082234, 0.110509, 0.112328, 0.109397, 0.11044, 0.325691, 0.161319]"
Nc1ccc(C(C(=O)O)c2ccccc2)cc1Cl,"[-0.647512, 0.238491, -0.206786, -0.135533, 0.072638, -0.187922, 0.67997, -0.544966, -0.545203, 0.094255, -0.144829, -0.088075, -0.104575, -0.096794, -0.15606, -0.199065, 0.039294, -0.120885, 0.309634, 0.326989, 0.124748, 0.108895, 0.105729, 0.420382, 0.113374, 0.102957, 0.101635, 0.105412, 0.109012, 0.124792]"
CC(C)N(C(=O)Oc1ccc(F)c(F)c1C(=O)O)C(C)C,"[-0.390601, 0.241485, -0.388834, -0.281289, 0.661012, -0.604236, -0.31743, 0.287681, -0.1881, -0.151293, 0.159469, -0.131471, 0.202192, -0.113037, -0.263538, 0.680266, -0.531617, -0.534178, 0.230596, -0.395319, -0.38042, 0.108004, 0.117852, 0.113282, 0.059188, 0.108939, 0.121864, 0.115256, 0.14931, 0.153093, 0.423869, 0.057613, 0.109908, 0.112507, 0.114461, 0.105614, 0.120694, 0.11721]"
COC(=O)CNC(=O)c1nc(C)oc1C(F)(F)F,"[-0.128164, -0.257275, 0.597401, -0.524507, -0.123266, -0.37007, 0.515159, -0.534665, 0.032338, -0.440904, 0.493214, -0.45123, -0.176435, -0.030916, 0.75319, -0.226582, -0.240508, -0.24447, 0.114451, 0.103948, 0.105998, 0.119267, 0.129448, 0.294199, 0.164764, 0.163448, 0.162167]"
Fc1c(=O)[nH]c(=O)n([C@H]2ON(C(C)(C)C)[C@@H](c3ccccc3)C2)c1,"[-0.118177, 0.047105, 0.489383, -0.522366, -0.465454, 0.638801, -0.583132, -0.201046, 0.293743, -0.236225, -0.112477, 0.31891, -0.403212, -0.415779, -0.4024, 0.068225, 0.059324, -0.153448, -0.091003, -0.106362, -0.090554, -0.135489, -0.258285, -0.036284, 0.354209, 0.073217, 0.115818, 0.126597, 0.111841, 0.11596, 0.110421, 0.126278, 0.116637, 0.11395, 0.119122, 0.053583, 0.106843, 0.103952, 0.101517, 0.106975, 0.081545, 0.123549, 0.118322, 0.135868]"
CN(C)C(=O)c1c(NS(C)(=O)=O)cncc1OC1CC1,"[-0.215208, -0.075519, -0.224502, 0.484609, -0.554145, -0.220358, 0.234614, -0.540733, 1.270836, -0.535932, -0.577827, -0.569192, -0.060624, -0.276162, -0.082674, 0.213323, -0.230083, 0.162684, -0.270035, -0.262672, 0.120377, 0.105159, 0.104079, 0.110497, 0.1002, 0.107057, 0.323663, 0.192405, 0.185648, 0.187608, 0.107625, 0.100734, 0.070254, 0.128139, 0.132603, 0.133743, 0.119808]"
O=C1Nc2cccc(Br)c2C1C1CCNCC1,"[-0.5486, 0.557163, -0.421148, 0.204951, -0.211187, -0.059705, -0.183769, 0.083496, -0.09385, -0.060082, -0.152282, 0.041118, -0.188725, 0.020102, -0.443698, 0.024416, -0.187486, 0.343568, 0.127423, 0.114149, 0.120492, 0.116401, 0.052195, 0.064836, 0.083639, 0.062798, 0.033123, 0.249015, 0.061285, 0.032756, 0.075485, 0.08212]"
O=C1N(CCCC)C(=O)C(c2ccccc2)(c2ccccc2)N1,"[-0.566171, 0.64327, -0.246982, -0.002216, -0.15545, -0.070742, -0.32876, 0.461716, -0.47735, 0.08892, 0.0398, -0.13016, -0.087145, -0.102058, -0.086946, -0.134287, 0.038057, -0.128013, -0.09105, -0.102654, -0.095646, -0.137406, -0.499676, 0.086561, 0.08599, 0.081707, 0.080308, 0.067074, 0.067636, 0.100246, 0.097999, 0.100166, 0.105858, 0.106645, 0.106493, 0.10825, 0.110281, 0.110515, 0.107474, 0.104298, 0.106203, 0.104847, 0.332398]"
Cn1c(C(=O)O)nc(Br)c1CC1CC1,"[-0.221968, 0.03925, 0.088496, 0.598067, -0.5288, -0.550365, -0.393515, 0.092201, -0.071411, 0.085843, -0.188464, -0.000907, -0.242719, -0.236354, 0.124825, 0.122463, 0.123921, 0.431118, 0.108084, 0.098496, 0.077999, 0.111441, 0.115262, 0.104443, 0.112597]"
O=C(O)c1c(-c2cncs2)cnnc1Br,"[-0.515101, 0.658028, -0.524789, -0.112478, 0.096652, -0.066376, 0.009173, -0.30526, 0.022213, 0.073087, 0.008368, -0.129662, -0.193817, 0.192737, -0.048091, 0.433577, 0.133544, 0.146455, 0.12174]"
Cn1cc(-c2ccnc(C=Cc3ccccc3Br)n2)cn1,"[-0.255573, 0.230495, -0.118535, -0.101022, 0.282406, -0.25255, 0.149045, -0.414918, 0.415193, -0.200716, -0.06937, 0.05825, -0.122043, -0.100264, -0.083113, -0.141105, 0.066035, -0.119723, -0.432292, -0.024326, -0.331369, 0.121828, 0.122436, 0.13718, 0.139649, 0.133798, 0.090645, 0.125585, 0.10515, 0.116629, 0.110567, 0.113346, 0.123327, 0.125355]"
CCOc1ccc(C2=C(C)C(O)=NS2(=O)=O)cc1,"[-0.361282, 0.112825, -0.244779, 0.272709, -0.20365, -0.101996, 0.050993, -0.158637, 0.030889, -0.341895, 0.495566, -0.447839, -0.63244, 1.170396, -0.541777, -0.539797, -0.090413, -0.246699, 0.116269, 0.11433, 0.11574, 0.062894, 0.058175, 0.133321, 0.115886, 0.125944, 0.135722, 0.133241, 0.426547, 0.116309, 0.123449]"
CN(C)c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,"[-0.22262, -0.103886, -0.226845, 0.062637, -0.2074, -0.184938, 0.071023, -0.117803, 0.12355, -0.261887, 0.086914, 0.212165, -0.58324, -0.198988, -0.115282, -0.060258, 0.095279, -0.207003, -0.224345, -0.2342, -0.024347, -0.209448, 0.064816, 0.0896, 0.092864, 0.10635, 0.111065, 0.089665, 0.104188, 0.112905, 0.11283, 0.071242, 0.065945, 0.370091, 0.112733, 0.103548, 0.079738, 0.059219, 0.090723, 0.094446, 0.099957, 0.102115, 0.077087, 0.078765, 0.059806, 0.094153, 0.087069]"
N#CC1(c2ccccc2C(F)(F)F)CCC(=O)CC1,"[-0.435546, 0.255132, 0.07896, 0.060204, -0.131197, -0.067449, -0.090313, -0.078616, -0.175548, 0.763352, -0.23923, -0.246556, -0.249852, -0.159724, -0.26144, 0.526934, -0.499706, -0.261858, -0.161724, 0.105192, 0.115868, 0.117641, 0.117193, 0.102785, 0.108318, 0.117099, 0.126217, 0.128538, 0.128128, 0.107644, 0.099554]"
s1c([C@H](OC)[C@@H]2N(C)C(=O)C[C@@H]2c2ccccc2)ccc1,"[0.099055, -0.047922, 0.114885, -0.260692, -0.130309, 0.0221, -0.13526, -0.212395, 0.509168, -0.577361, -0.302768, -0.037057, 0.077991, -0.141943, -0.090823, -0.111701, -0.091901, -0.150737, -0.158616, -0.11933, -0.19896, 0.051633, 0.104947, 0.082407, 0.078888, 0.068566, 0.111497, 0.098899, 0.105619, 0.127835, 0.114257, 0.081752, 0.10734, 0.103732, 0.103618, 0.104156, 0.107973, 0.11694, 0.123599, 0.150916]"
CC(c1ccccc1C(F)(F)F)n1nccc1N,"[-0.386906, 0.11856, 0.061862, -0.122255, -0.070021, -0.093174, -0.087336, -0.176134, 0.766038, -0.253006, -0.251038, -0.251959, 0.010234, -0.36001, 0.014535, -0.394079, 0.330048, -0.664677, 0.13786, 0.128347, 0.117447, 0.074167, 0.095667, 0.112316, 0.112534, 0.117045, 0.116618, 0.15062, 0.313628, 0.333066]"
CC12CCCCN1c1ccccc1CC2(C#N)C#N,"[-0.427646, 0.234851, -0.213435, -0.109408, -0.155778, -0.018502, -0.226223, 0.139838, -0.193134, -0.084785, -0.136328, -0.124975, -0.002438, -0.20321, 0.031532, 0.278761, -0.403712, 0.285472, -0.403924, 0.128967, 0.134591, 0.135516, 0.091443, 0.097872, 0.073557, 0.081957, 0.079109, 0.084801, 0.07549, 0.080906, 0.111681, 0.106679, 0.104089, 0.108832, 0.121411, 0.116141]"
CC1CC2CCCCC2N1C(=O)Cn1nnc2ccccc2c1=O,"[-0.38974, 0.186761, -0.223543, -0.003465, -0.160257, -0.126493, -0.117497, -0.19089, 0.100887, -0.242086, 0.503305, -0.544533, -0.185694, 0.000431, -0.041045, -0.239903, 0.17421, -0.141969, -0.060234, -0.081719, -0.076781, -0.099456, 0.456505, -0.507232, 0.117142, 0.112804, 0.110287, 0.049123, 0.088363, 0.09746, 0.06089, 0.074271, 0.076984, 0.068169, 0.068562, 0.07336, 0.068098, 0.08533, 0.076375, 0.045522, 0.130726, 0.120527, 0.131893, 0.115623, 0.116649, 0.122279]"
O=C1c2ccccc2C(=O)C1(c1ccccc1)N1CCOCC1,"[-0.40627, 0.386932, -0.04291, -0.074578, -0.067249, -0.066553, -0.074857, -0.047416, 0.387798, -0.406292, -0.044494, 0.048413, -0.135627, -0.093587, -0.09899, -0.095368, -0.13457, -0.210508, -0.085677, 0.045242, -0.302189, 0.047938, -0.08885, 0.121759, 0.115986, 0.115997, 0.122338, 0.109211, 0.104017, 0.102627, 0.103575, 0.10914, 0.060022, 0.092592, 0.075812, 0.048781, 0.048151, 0.075458, 0.060941, 0.093257]"
Cn1nc(CNC(=O)c2nc3ncccn3n2)c(Cl)c1Cl,"[-0.246512, 0.175887, -0.354229, 0.107769, 0.002722, -0.39565, 0.481037, -0.519695, 0.209109, -0.493023, 0.421294, -0.38318, 0.154243, -0.209791, 0.060102, 0.117312, -0.315678, -0.082769, -0.036566, 0.064878, -0.048105, 0.144165, 0.121896, 0.122923, 0.107095, 0.098645, 0.298652, 0.106741, 0.147522, 0.143206]"
CCCCC(=O)c1cc(Br)c[nH]c1=O,"[-0.32835, -0.072701, -0.113796, -0.261283, 0.483771, -0.483272, -0.201086, -0.034438, 0.000384, -0.109486, 0.082045, -0.28463, 0.51658, -0.56973, 0.097729, 0.096939, 0.093164, 0.061932, 0.062008, 0.068721, 0.070748, 0.120621, 0.113319, 0.13551, 0.126851, 0.328449]"
O=C(c1ccc(Br)cc1)C1CCc2occc2C1=O,"[-0.45668, 0.44081, -0.045396, -0.060012, -0.14152, 0.133447, -0.124948, -0.138201, -0.080312, -0.215694, -0.119249, -0.212608, 0.265266, -0.152182, 0.019448, -0.196572, -0.182421, 0.460931, -0.484257, 0.119426, 0.131601, 0.129498, 0.113439, 0.102705, 0.094392, 0.08673, 0.115867, 0.120682, 0.12361, 0.1522]"
FC(F)(Br)C(F)(F)Br,"[-0.155862, 0.412451, -0.146451, -0.109764, 0.411343, -0.15584, -0.146057, -0.109818]"
O=C(NCC(C)C)/C=C/C=C/CC1Oc2c(cc3c(c2)OCO3)CC1,"[-0.608932, 0.561955, -0.426745, -0.015549, 0.097291, -0.365197, -0.363037, -0.257381, -0.016772, -0.130561, -0.060949, -0.199958, 0.217412, -0.282077, 0.205691, -0.041067, -0.242687, 0.129005, 0.167069, -0.319282, -0.258892, 0.226142, -0.26444, -0.137974, -0.202954, 0.306868, 0.075203, 0.069386, 0.049679, 0.099451, 0.105375, 0.103154, 0.104529, 0.098922, 0.103571, 0.123768, 0.106755, 0.110887, 0.100775, 0.096571, 0.098198, 0.040039, 0.138816, 0.15908, 0.071462, 0.071155, 0.080298, 0.088031, 0.093821, 0.094093]"
Cc1nc(NCC2CC2)nc2c1COCC21CCNC1,"[-0.403228, 0.334372, -0.519492, 0.524715, -0.413103, 0.024339, -0.029541, -0.238881, -0.24157, -0.509174, 0.233684, -0.196222, 0.059079, -0.28999, 0.007864, 0.033826, -0.195334, 0.021186, -0.440097, -0.03503, 0.130736, 0.132927, 0.129867, 0.305131, 0.064425, 0.061295, 0.084372, 0.113995, 0.110768, 0.109415, 0.113833, 0.075584, 0.048069, 0.057239, 0.073681, 0.077611, 0.080396, 0.064678, 0.053711, 0.235963, 0.067664, 0.081239]"
S=C1S/C(=C\OCC)C(=O)N1c1ccc(OCC)cc1,"[-0.363751, 0.188249, 0.032313, -0.223287, 0.124444, -0.163709, 0.098866, -0.365135, 0.504019, -0.497429, -0.160455, 0.147038, -0.121794, -0.233304, 0.267683, -0.248791, 0.116313, -0.366689, -0.200757, -0.129612, 0.112595, 0.070724, 0.071134, 0.119028, 0.12015, 0.119958, 0.130043, 0.123631, 0.059302, 0.058451, 0.116921, 0.116442, 0.114964, 0.131955, 0.130488]"
OC1C(O)C2(c3ccccc3)OC1(c1ccccc1)c1ccccc12,"[-0.540738, 0.111035, 0.116153, -0.537094, 0.170103, 0.042462, -0.130412, -0.09344, -0.109869, -0.095713, -0.138092, -0.348583, 0.1729, 0.052958, -0.125481, -0.099178, -0.109509, -0.092754, -0.129563, -0.018977, -0.125373, -0.100725, -0.100044, -0.116401, 0.000852, 0.37632, 0.049569, 0.063283, 0.378686, 0.115863, 0.102302, 0.102387, 0.102632, 0.105382, 0.105962, 0.102393, 0.101729, 0.099772, 0.113622, 0.11044, 0.103499, 0.101033, 0.110607]"
CCC(N)(CC)Cn1cc(Cl)cc(Cl)c1=O,"[-0.315272, -0.171522, 0.277242, -0.739697, -0.153693, -0.319707, -0.10836, -0.044769, -0.03656, 0.070367, -0.114485, -0.147143, 0.009558, -0.081384, 0.425578, -0.543545, 0.107194, 0.085873, 0.101238, 0.074027, 0.089019, 0.296771, 0.287452, 0.072331, 0.080721, 0.10831, 0.106378, 0.102696, 0.109831, 0.090431, 0.126795, 0.154325]"
O=C1COCc2c(I)cccc21,"[-0.465168, 0.428709, -0.068197, -0.257643, 0.013829, 0.03422, 0.008408, -0.083114, -0.089714, -0.08339, -0.076343, -0.075383, 0.109549, 0.089944, 0.08662, 0.071749, 0.121518, 0.117128, 0.117276]"
Cc1csc(Cc2c(CC(=O)O)nc3ccccn23)n1,"[-0.38693, 0.279648, -0.306778, 0.033487, 0.203554, -0.231544, 0.015204, 0.159073, -0.320104, 0.713948, -0.553714, -0.551031, -0.514171, 0.284877, -0.191331, -0.077865, -0.167647, 0.006894, 0.003274, -0.407932, 0.12847, 0.129315, 0.12678, 0.170463, 0.129361, 0.132201, 0.140687, 0.148174, 0.419043, 0.138736, 0.114825, 0.124227, 0.106805]"
Cn1c(C(=O)O)c(Br)c(=O)n(C)c1=O,"[-0.22783, -0.077998, 0.063562, 0.630058, -0.499683, -0.520728, -0.16117, -0.041162, 0.49306, -0.505169, -0.167349, -0.204324, 0.564512, -0.549886, 0.122874, 0.127476, 0.143536, 0.436917, 0.128372, 0.119723, 0.125209]"
O=C1O[C@H]2[C@@H](C1=C)C[C@H]1C(=C)C[C@H](OC(=O)C)C[C@]1(C)C2,"[-0.531497, 0.562906, -0.311891, 0.182311, -0.062654, -0.030926, -0.269788, -0.162831, -0.068816, 0.151503, -0.405653, -0.252234, 0.215879, -0.329207, 0.688778, -0.571951, -0.503214, -0.260752, 0.17895, -0.390314, -0.240867, 0.057092, 0.088927, 0.148628, 0.150476, 0.078187, 0.08306, 0.072586, 0.137311, 0.136541, 0.094231, 0.109451, 0.043489, 0.156758, 0.163679, 0.162188, 0.099949, 0.099742, 0.119462, 0.101295, 0.111675, 0.099916, 0.097629]"
O=C(OC)[C@H]1O[C@@H](n2c(=O)[nH]c(=O)cc2)C[C@@H]1N=[N+]=[N-],"[-0.48801, 0.546211, -0.255254, -0.123846, 0.018144, -0.290621, 0.30298, -0.201893, 0.63869, -0.582121, -0.4829, 0.59954, -0.564802, -0.374858, 0.102439, -0.27795, 0.126333, -0.313292, 0.394106, -0.244635, 0.116371, 0.107374, 0.108402, 0.105439, 0.06833, 0.344822, 0.161936, 0.123624, 0.127877, 0.13226, 0.075307]"
Clc1c(/C=C2\SC(=S)NC2=O)scc1,"[-0.084421, 0.08885, -0.050023, -0.065401, -0.10016, 0.037483, 0.238269, -0.340383, -0.366599, 0.554353, -0.486537, 0.1029, -0.15908, -0.173381, 0.13866, 0.350267, 0.162266, 0.152938]"
O=c1[nH]ncc(N2CCCC2)c1-c1ccc2c(c1)OCO2,"[-0.605004, 0.47794, -0.209356, -0.169967, -0.087429, 0.157517, -0.088294, -0.016754, -0.138927, -0.134586, -0.023431, -0.228959, 0.101688, -0.148045, -0.199104, 0.152309, 0.16327, -0.241249, -0.259469, 0.22895, -0.261434, 0.303946, 0.099347, 0.073329, 0.061682, 0.085433, 0.077727, 0.077501, 0.08497, 0.067808, 0.072902, 0.107266, 0.133629, 0.141271, 0.068467, 0.075054]"
O=C(O)c1c(Cl)c(F)nc(I)c1Cl,"[-0.480066, 0.642874, -0.509298, -0.111467, -0.017904, -0.017866, 0.407663, -0.134754, -0.35854, 0.159501, -0.025998, 0.056417, -0.03584, 0.425278]"
S=C1N(C)C(=O)C(Cc2c3c([nH]c2)cccc3)N1C,"[-0.533575, 0.302659, -0.117401, -0.197699, 0.47225, -0.500835, 0.002615, -0.170696, -0.044671, -0.046777, 0.16344, -0.293348, -0.066181, -0.198521, -0.10416, -0.129331, -0.126581, -0.083054, -0.197107, 0.113902, 0.125341, 0.114637, 0.103858, 0.108333, 0.10447, 0.324086, 0.122744, 0.117976, 0.099206, 0.102502, 0.103425, 0.114452, 0.103882, 0.110158]"
CC1OCCN(C(=O)c2ncoc2-c2ccc(F)cc2)C1C,"[-0.395415, 0.195239, -0.315519, 0.048827, -0.06462, -0.181638, 0.480962, -0.554683, -0.027405, -0.388151, 0.213559, -0.172376, 0.143704, 0.004209, -0.087521, -0.224325, 0.306746, -0.165142, -0.220693, -0.082185, 0.103569, -0.38473, 0.118217, 0.122399, 0.120172, 0.033883, 0.052045, 0.074478, 0.078615, 0.09452, 0.125975, 0.115933, 0.142586, 0.143408, 0.118023, 0.071146, 0.122338, 0.113321, 0.120531]"
[O-][N+](=O)OCCCOCC1(C)Oc2c(c(C)c(O)c(C)c2C)CC1,"[-0.374667, 0.719531, -0.379875, -0.21717, 0.046226, -0.183199, 0.066232, -0.263349, -0.031989, 0.316105, -0.42281, -0.283149, 0.126543, -0.076585, -0.003916, -0.345627, 0.163461, -0.492581, -0.04391, -0.344708, -0.000245, -0.347925, -0.127587, -0.219805, 0.080851, 0.082801, 0.099466, 0.099587, 0.051376, 0.052303, 0.059433, 0.062852, 0.122904, 0.126114, 0.121747, 0.110495, 0.120632, 0.11079, 0.377877, 0.118645, 0.103307, 0.125092, 0.111107, 0.11244, 0.115823, 0.088217, 0.07737, 0.091688, 0.098081]"
CC(C)N=CN1CCC(C(c2ccccc2)c2ccccc2)CC1,"[-0.387047, 0.25574, -0.385661, -0.483528, 0.177917, -0.142534, -0.025447, -0.183598, 0.014539, -0.08246, 0.084148, -0.137469, -0.099119, -0.117795, -0.101155, -0.156135, 0.078899, -0.152226, -0.10454, -0.119689, -0.099901, -0.157571, -0.179032, -0.011271, 0.106611, 0.108372, 0.108866, 0.019174, 0.10322, 0.105833, 0.106046, 0.073562, 0.067461, 0.06525, 0.087772, 0.081172, 0.054206, 0.078319, 0.10115, 0.105149, 0.105494, 0.104775, 0.109111, 0.108826, 0.108871, 0.106841, 0.105076, 0.109209, 0.076311, 0.081187, 0.058233, 0.068838]"
CC(C)CC(=O)O[C@@H](c1ccccc1)c1cc(=O)c(C(=O)O)c(O)[nH]1,"[-0.36251, 0.148995, -0.370619, -0.32318, 0.642717, -0.534348, -0.297485, 0.096205, 0.025594, -0.143338, -0.088096, -0.096991, -0.077758, -0.121132, 0.211419, -0.335738, 0.469512, -0.530143, -0.426746, 0.696246, -0.530292, -0.564467, 0.500819, -0.486292, -0.380575, 0.106313, 0.105054, 0.10704, 0.044513, 0.108992, 0.111033, 0.098037, 0.128952, 0.120226, 0.086846, 0.109388, 0.10801, 0.108885, 0.10772, 0.109258, 0.158558, 0.400138, 0.432523, 0.326716]"
COC(=O)c1ccc(NS(=O)(=O)c2ccccc2)o1,"[-0.121309, -0.258221, 0.522957, -0.538792, 0.007709, -0.135031, -0.329634, 0.425232, -0.553667, 1.17951, -0.53727, -0.561131, -0.124644, -0.072384, -0.083835, -0.056084, -0.083858, -0.072315, -0.191042, 0.101648, 0.108075, 0.102265, 0.153986, 0.167653, 0.352548, 0.125114, 0.116859, 0.113573, 0.120255, 0.121833]"
O(N=C(C)C)c1nc(N[C@@H](CC)C)nc(NCC)n1,"[-0.159244, -0.287017, 0.378024, -0.420184, -0.414129, 0.593809, -0.628285, 0.584283, -0.414478, 0.212307, -0.136984, -0.322, -0.388869, -0.640874, 0.580191, -0.400511, 0.092615, -0.361422, -0.627768, 0.140862, 0.145473, 0.134179, 0.139495, 0.140856, 0.132436, 0.303113, 0.059361, 0.071499, 0.078741, 0.100738, 0.097275, 0.10389, 0.115988, 0.110398, 0.114057, 0.312154, 0.05947, 0.058368, 0.110835, 0.112023, 0.119323]"
O=c1ccc2c(o1)c1ccc(=O)oc1c1ccc(=O)oc21,"[-0.509821, 0.608388, -0.288402, 0.024779, -0.164594, 0.27863, -0.24247, -0.167846, 0.024774, -0.286005, 0.604602, -0.507321, -0.241302, 0.277353, -0.164685, 0.020949, -0.289742, 0.606751, -0.508271, -0.240818, 0.275869, 0.163167, 0.131376, 0.13176, 0.162546, 0.137153, 0.163182]"
Cc1ccc(C)n1-c1ncccc1OC12CCCN(CC1)C2,"[-0.390532, 0.184132, -0.283902, -0.284709, 0.181149, -0.385285, -0.111818, 0.219657, -0.356276, 0.055542, -0.128414, -0.168636, 0.167574, -0.261102, 0.285243, -0.213308, -0.140197, -0.026212, -0.236741, -0.02318, -0.256887, -0.117015, 0.130155, 0.113277, 0.119083, 0.128696, 0.12736, 0.11408, 0.115585, 0.132121, 0.087878, 0.122019, 0.121299, 0.094214, 0.080301, 0.084535, 0.069641, 0.065875, 0.055039, 0.06553, 0.075292, 0.104121, 0.089821, 0.098678, 0.09632]"
NC(=O)c1nc(-c2sc3cc(Cl)ccc3c2Cl)oc1N,"[-0.697487, 0.593201, -0.609619, -0.166477, -0.39116, 0.342015, -0.13101, 0.062065, 0.039309, -0.197629, 0.165708, -0.131046, -0.160977, -0.092829, -0.006146, 0.060599, -0.064111, -0.242878, 0.448873, -0.635203, 0.359207, 0.339369, 0.145768, 0.131082, 0.116037, 0.363978, 0.359361]"
N[C@@H](Cn1ccccc1=O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,"[-0.715174, 0.142406, -0.109503, -0.054667, 0.032807, -0.221419, -0.006349, -0.2772, 0.487827, -0.584638, 0.101591, -0.206673, 0.046231, -0.190995, 0.044027, -0.191416, 0.048076, -0.192011, -0.216383, -0.205962, 0.28522, 0.280224, 0.041282, 0.078662, 0.099587, 0.108001, 0.12489, 0.110961, 0.138682, 0.076466, 0.078402, 0.044826, 0.071716, 0.068937, 0.045254, 0.069965, 0.06918, 0.044252, 0.07043, 0.06969, 0.068873, 0.074749, 0.0754, 0.073775]"
S(P(=O)(OCC)n1c(=O)occ1)C(CC)C,"[-0.28005, 1.107835, -0.701139, -0.383992, 0.142158, -0.357965, -0.390345, 0.696355, -0.540658, -0.231886, 0.002555, -0.095444, 0.141239, -0.112106, -0.324529, -0.374009, 0.06871, 0.065098, 0.123407, 0.125127, 0.109807, 0.143102, 0.136166, 0.081158, 0.076539, 0.085363, 0.103562, 0.10539, 0.111311, 0.121175, 0.126889, 0.119178]"
CCOC(Cn1ncc(-c2ccc(F)cc2)c1N)OCC,"[-0.36522, 0.120705, -0.328853, 0.3169, -0.147179, 0.0675, -0.340521, -0.046012, -0.194252, 0.083004, -0.122302, -0.229903, 0.287592, -0.171428, -0.228776, -0.112556, 0.265106, -0.651263, -0.346067, 0.124983, -0.36383, 0.112572, 0.108838, 0.117535, 0.042587, 0.052436, 0.019887, 0.106484, 0.120056, 0.120956, 0.113364, 0.139505, 0.141342, 0.114149, 0.318622, 0.321966, 0.047604, 0.047519, 0.112234, 0.110223, 0.114495]"
CCCC(C)(NCCOC)c1nc(C)c(C)s1,"[-0.32547, -0.067211, -0.216512, 0.248651, -0.39191, -0.475079, -0.0238, 0.04723, -0.255328, -0.134667, 0.143056, -0.382226, 0.191673, -0.372246, -0.00873, -0.339362, -0.032829, 0.100086, 0.096594, 0.098556, 0.069566, 0.056533, 0.07783, 0.090498, 0.117432, 0.120063, 0.115417, 0.24288, 0.055078, 0.056059, 0.054482, 0.051492, 0.09838, 0.07699, 0.077447, 0.117733, 0.118271, 0.131167, 0.128264, 0.120876, 0.123068]"
s1c(C2SC(NC(=O)C)=NN2C(=O)C)c(C)cc1,"[0.084859, -0.136748, 0.090032, -0.120478, 0.298396, -0.427922, 0.673017, -0.5609, -0.483095, -0.303445, -0.092645, 0.558695, -0.519713, -0.478881, 0.123336, -0.358491, -0.18257, -0.176209, 0.09763, 0.333467, 0.161606, 0.151911, 0.159376, 0.151053, 0.157014, 0.143544, 0.123445, 0.1279, 0.115735, 0.13354, 0.156539]"
O=C(C1CC1C1CC1)N1CCCC2(C1)OCCO2,"[-0.571683, 0.50653, -0.178838, -0.247175, -0.020931, -0.010674, -0.239867, -0.24322, -0.174938, -0.018977, -0.130593, -0.247131, 0.440499, -0.154542, -0.342274, 0.038348, 0.040083, -0.353032, 0.108593, 0.115251, 0.121052, 0.0861, 0.078113, 0.107911, 0.105247, 0.111266, 0.104856, 0.063228, 0.069902, 0.081349, 0.088975, 0.099143, 0.104118, 0.10729, 0.086949, 0.060789, 0.075993, 0.062803, 0.069486]"
ClC(=C)Cn1c2c(nccc2)n(-c2cc3c(cc2)OCO3)c1=O,"[-0.103891, 0.178861, -0.403224, -0.060535, -0.214576, 0.052866, 0.253146, -0.365316, 0.072674, -0.165066, -0.117075, -0.207064, 0.194342, -0.274196, 0.16862, 0.148826, -0.185057, -0.188808, -0.256342, 0.225524, -0.251584, 0.553499, -0.52725, 0.16826, 0.166726, 0.121386, 0.113399, 0.086872, 0.122132, 0.127008, 0.158478, 0.139311, 0.122758, 0.075706, 0.069588]"
CC(=O)C1C(=O)N(S(=O)(=O)c2ccccc2)CC1c1ccccc1,"[-0.480258, 0.566226, -0.474022, -0.248076, 0.54165, -0.517556, -0.344288, 1.153026, -0.550009, -0.553748, -0.121305, -0.070341, -0.083024, -0.053605, -0.083526, -0.067972, -0.031362, -0.033748, 0.075784, -0.154693, -0.092463, -0.11005, -0.087842, -0.150148, 0.144124, 0.153843, 0.157775, 0.134214, 0.129494, 0.118574, 0.115836, 0.119182, 0.122173, 0.076611, 0.081692, 0.084393, 0.110699, 0.105139, 0.104708, 0.105416, 0.107474]"
NC(c1cc(F)c(F)cc1C(=O)O)C(F)(F)F,"[-0.669837, -0.02377, 0.061216, -0.24371, 0.208968, -0.122915, 0.182918, -0.126448, -0.19084, -0.08854, 0.64415, -0.536471, -0.534713, 0.734057, -0.252216, -0.246183, -0.248627, 0.295357, 0.306846, 0.118184, 0.150552, 0.15699, 0.425033]"
COc1cccc2c(=O)c(CCC(=O)O)c(C)[nH]c12,"[-0.129659, -0.20677, 0.170156, -0.225905, -0.089488, -0.124294, -0.100632, 0.369496, -0.541121, -0.18351, -0.112886, -0.284292, 0.71312, -0.569956, -0.57055, 0.275253, -0.404548, -0.318003, 0.104927, 0.111107, 0.101092, 0.100164, 0.120605, 0.110572, 0.111984, 0.094513, 0.077206, 0.120838, 0.132412, 0.420039, 0.141787, 0.141035, 0.135036, 0.31027]"
CN1CCc2nc3c(c(N)c2C1)CCN3c1ccccc1,"[-0.231282, -0.173906, -0.021355, -0.210776, 0.227917, -0.465151, 0.292729, -0.177246, 0.247647, -0.635872, -0.169371, -0.030068, -0.142273, -0.009116, -0.133135, 0.195874, -0.200407, -0.084278, -0.141981, -0.08412, -0.223474, 0.099309, 0.098809, 0.074148, 0.045787, 0.072512, 0.099853, 0.09472, 0.327993, 0.311442, 0.046736, 0.065368, 0.086796, 0.088161, 0.072643, 0.075907, 0.104921, 0.102591, 0.097364, 0.098936, 0.105648]"
Cc1csc(CN2C(=O)c3ccccc3C2(O)c2ccccc2)n1,"[-0.38556, 0.289758, -0.293719, 0.075044, 0.16649, -0.058458, -0.285036, 0.492736, -0.524137, -0.080522, -0.080189, -0.098393, -0.075915, -0.104625, -0.001315, 0.363006, -0.555412, -0.013383, -0.122434, -0.087934, -0.10154, -0.092138, -0.117765, -0.402221, 0.129764, 0.123531, 0.130107, 0.168603, 0.117198, 0.104718, 0.118241, 0.108257, 0.110393, 0.115531, 0.356469, 0.101984, 0.102117, 0.10088, 0.101409, 0.104459]"
O=C1C(=C(C)C)C[C@]2(O)[C@](O)(C)CC[C@H]2C(C)=C1,"[-0.513034, 0.497733, -0.125259, 0.158869, -0.371457, -0.377605, -0.230352, 0.231411, -0.502753, 0.318539, -0.593928, -0.434324, -0.224152, -0.132296, -0.09157, 0.184051, -0.378447, -0.329553, 0.115973, 0.112819, 0.116715, 0.112014, 0.116615, 0.115615, 0.102473, 0.089825, 0.376624, 0.389414, 0.122538, 0.120235, 0.124174, 0.090245, 0.086046, 0.072577, 0.080983, 0.080933, 0.119978, 0.118533, 0.119989, 0.129809]"
CN1CCN(C2=NNC3=Nc4ccccc4N(C)C3=C2)CC1,"[-0.230198, -0.1871, -0.052664, -0.044187, -0.182122, 0.301481, -0.363276, -0.167053, 0.3037, -0.522158, 0.168081, -0.17531, -0.116402, -0.115611, -0.199927, 0.076254, -0.005829, -0.220107, 0.128414, -0.363695, -0.042899, -0.043795, 0.074551, 0.10039, 0.097084, 0.090092, 0.060028, 0.07586, 0.055881, 0.301914, 0.116496, 0.103075, 0.102662, 0.108133, 0.116701, 0.124498, 0.112831, 0.130232, 0.069923, 0.088829, 0.059244, 0.06598]"
CCCS(=O)(=O)NC(CC)c1cc(F)ccc1F,"[-0.320017, -0.053093, -0.320184, 1.211349, -0.604407, -0.589853, -0.583416, 0.154355, -0.129362, -0.321488, -0.032276, -0.242657, 0.284545, -0.16537, -0.199451, -0.187412, 0.229043, -0.152944, 0.110165, 0.10322, 0.103754, 0.080054, 0.081112, 0.13678, 0.144437, 0.309094, 0.055069, 0.077286, 0.080096, 0.106155, 0.106912, 0.097244, 0.142103, 0.146678, 0.14248]"
NC(C(=O)O)c1ccccc1I,"[-0.691643, 0.04818, 0.624155, -0.539349, -0.538477, 0.034365, -0.129447, -0.086882, -0.08145, -0.119516, 0.012109, -0.082786, 0.29006, 0.290225, 0.087067, 0.426275, 0.115526, 0.110437, 0.114133, 0.117019]"
CC(CN)c1cc2ccc(Br)cc2s1,"[-0.358591, 0.030504, 0.04073, -0.696172, 0.034636, -0.246505, 0.066151, -0.111786, -0.157002, 0.115879, -0.14294, -0.18546, 0.023979, -0.010714, 0.112797, 0.113021, 0.106225, 0.074739, 0.06285, 0.036365, 0.28668, 0.285661, 0.138654, 0.11909, 0.122628, 0.138579]"
CC(C)(C)OC(=O)Nc1nn2cccnc2c1C(=O)O,"[-0.421658, 0.456337, -0.439717, -0.438837, -0.368886, 0.746046, -0.555114, -0.463413, 0.381893, -0.396229, 0.151205, 0.052879, -0.218819, 0.134683, -0.359816, 0.294969, -0.382532, 0.689276, -0.574431, -0.55328, 0.121818, 0.121929, 0.122076, 0.127263, 0.129249, 0.124824, 0.124151, 0.129183, 0.127196, 0.325866, 0.141836, 0.144678, 0.100652, 0.424724]"
NC(c1nnc(C#CC(=O)O)o1)c1cccc(F)c1O,"[-0.672956, 0.100674, 0.357736, -0.260268, -0.251765, 0.37769, -0.057329, -0.168608, 0.706633, -0.497175, -0.526807, -0.21172, -0.045038, -0.127104, -0.097173, -0.203786, 0.160888, -0.147613, 0.160791, -0.463803, 0.294698, 0.296593, 0.078192, 0.43045, 0.108614, 0.112427, 0.140557, 0.405198]"
O=C1CC(c2nc(-c3ccc4ccccc4c3)c[nH]2)CN1,"[-0.60639, 0.575943, -0.290061, -0.055711, 0.296988, -0.479119, 0.107117, 0.056132, -0.12169, -0.143303, 0.061682, -0.144355, -0.107194, -0.099318, -0.148666, 0.069974, -0.195204, -0.10432, -0.27576, 0.0031, -0.427472, 0.128393, 0.134597, 0.102251, 0.105547, 0.111324, 0.10789, 0.104197, 0.102252, 0.108359, 0.109524, 0.125803, 0.313856, 0.070171, 0.075141, 0.328322]"
S(c1cc(F)ccc1)c1n(C)c(COC(=O)N)nc1C(C)C,"[-0.059419, 0.094273, -0.284562, 0.318711, -0.165305, -0.258204, -0.039853, -0.168978, -0.047927, -0.001124, -0.22591, 0.24129, 0.001805, -0.328438, 0.784682, -0.605151, -0.747376, -0.490802, 0.136226, 0.092511, -0.359399, -0.359367, 0.148338, 0.141199, 0.110661, 0.108419, 0.12765, 0.110178, 0.109626, 0.106198, 0.101594, 0.363424, 0.358811, 0.065369, 0.106804, 0.093003, 0.104922, 0.107726, 0.107461, 0.100931]"
CCOC(=O)N1CCC(O)(c2cccc(Cl)n2)CC1,"[-0.365162, 0.130533, -0.320174, 0.645767, -0.620725, -0.209539, 0.001484, -0.247783, 0.288629, -0.565084, 0.186738, -0.185857, -0.006386, -0.210187, 0.310815, -0.133896, -0.394481, -0.229854, -0.006654, 0.112997, 0.114984, 0.114147, 0.058897, 0.06256, 0.068801, 0.090454, 0.094697, 0.105169, 0.368007, 0.125445, 0.117258, 0.143655, 0.092122, 0.103588, 0.087671, 0.071363]"
COc1ccc(NN=C(C)C(=NO)C(=O)Nc2ccccc2)cc1,"[-0.131281, -0.22025, 0.24569, -0.221298, -0.156984, 0.1609, -0.222537, -0.222791, 0.227449, -0.406791, -0.061088, -0.113347, -0.320855, 0.516583, -0.498271, -0.413024, 0.250846, -0.204535, -0.081418, -0.12398, -0.080523, -0.19867, -0.17332, -0.198212, 0.109602, 0.094752, 0.095445, 0.124884, 0.118663, 0.261066, 0.128467, 0.145026, 0.146954, 0.309954, 0.29762, 0.121977, 0.10368, 0.10088, 0.105729, 0.126889, 0.12259, 0.133528]"
COc1ccc([C@H]2N=C(C)N(C3CC3)C2=N)cc1Br,"[-0.128113, -0.204083, 0.213602, -0.219693, -0.115633, 0.064109, 0.037549, -0.518235, 0.422061, -0.422892, -0.211361, 0.104532, -0.252727, -0.252551, 0.390108, -0.709897, -0.165879, 0.006265, -0.12331, 0.098217, 0.098764, 0.113428, 0.125331, 0.110731, 0.102314, 0.142912, 0.144769, 0.150552, 0.071419, 0.130465, 0.121837, 0.126259, 0.122216, 0.305664, 0.121268]"
CC(C)(c1ccccc1)c1ccc(OCCCN)cc1,"[-0.379458, 0.154791, -0.384963, 0.059744, -0.14303, -0.091969, -0.119214, -0.098213, -0.150915, 0.02624, -0.122614, -0.217779, 0.254886, -0.256527, 0.070116, -0.18522, 0.079285, -0.70953, -0.242466, -0.106203, 0.111564, 0.109282, 0.114401, 0.116132, 0.110011, 0.109403, 0.100826, 0.099151, 0.09952, 0.100277, 0.104414, 0.102091, 0.12371, 0.061033, 0.057707, 0.08779, 0.084388, 0.026318, 0.057066, 0.285861, 0.286279, 0.115105, 0.100709]"
Cn1cncc1-c1cn(Cc2ccccc2)cc1N,"[-0.2245, 0.025574, 0.063134, -0.424376, -0.106774, 0.078959, -0.15335, -0.126253, 0.032083, -0.061721, 0.07903, -0.160916, -0.094902, -0.111137, -0.087643, -0.14716, -0.259274, 0.195529, -0.661214, 0.109072, 0.119701, 0.113908, 0.109385, 0.120301, 0.120823, 0.098999, 0.090316, 0.108171, 0.103884, 0.10178, 0.104561, 0.101888, 0.130631, 0.296792, 0.3147]"
COc1c(O)c2c3c(c1OC)CCN(C)C3Cc1ccccc1-2,"[-0.134245, -0.220486, -0.008978, 0.191972, -0.453101, -0.110741, -0.019062, -0.052199, 0.115435, -0.210035, -0.132693, -0.164984, -0.024833, -0.19417, -0.23273, 0.098811, -0.222835, 0.072051, -0.163694, -0.104442, -0.116687, -0.132388, 0.038658, 0.095626, 0.097734, 0.106261, 0.38744, 0.09448, 0.101973, 0.090608, 0.086684, 0.085848, 0.07186, 0.045362, 0.099268, 0.076622, 0.101421, 0.035628, 0.097023, 0.094625, 0.107353, 0.098597, 0.100553, 0.106412]"
COC(=O)CS(=O)(=O)Nc1c(N)ccc(C)c1C,"[-0.129056, -0.250636, 0.645181, -0.513828, -0.466672, 1.235814, -0.601071, -0.54511, -0.540971, 0.040914, 0.21322, -0.662594, -0.231832, -0.144439, 0.063341, -0.360526, 0.055378, -0.3616, 0.116114, 0.108338, 0.106341, 0.190142, 0.191049, 0.314768, 0.320718, 0.303752, 0.118588, 0.10574, 0.112758, 0.108443, 0.114416, 0.118435, 0.109403, 0.115482]"
CCN1c2c(c(C)nn2-c2ccccc2)CC(C(=O)O)C1C,"[-0.35964, 0.024692, -0.222012, 0.15794, -0.173526, 0.210055, -0.371943, -0.411603, 0.045538, 0.164437, -0.166898, -0.080723, -0.112143, -0.082704, -0.167992, -0.126061, -0.164107, 0.670606, -0.569056, -0.550151, 0.159104, -0.395013, 0.116917, 0.110276, 0.106753, 0.073992, 0.05659, 0.130011, 0.121655, 0.121719, 0.12393, 0.108449, 0.102966, 0.106809, 0.120854, 0.086883, 0.096362, 0.106012, 0.429325, 0.045861, 0.12205, 0.116832, 0.116958]"
CCc1nc2nc(S(=O)(=O)CC)sc2cc1Br,"[-0.31516, -0.150105, 0.239932, -0.378307, 0.323371, -0.344507, 0.015176, 1.087722, -0.566355, -0.567155, -0.23817, -0.300693, 0.108074, -0.047284, -0.106902, 0.015751, -0.077127, 0.095619, 0.109647, 0.112659, 0.10173, 0.084273, 0.142543, 0.140121, 0.118426, 0.117969, 0.132831, 0.145921]"
CCN(CC)C1=NC2(c3ccccc3)CCC(=O)N2C(N)=N1,"[-0.353606, 0.030819, -0.179171, 0.036333, -0.352045, 0.497762, -0.623804, 0.344992, 0.019637, -0.142925, -0.092146, -0.11205, -0.101175, -0.120398, -0.191361, -0.261383, 0.577054, -0.541338, -0.337642, 0.609863, -0.655215, -0.616459, 0.104377, 0.102359, 0.10824, 0.060223, 0.071893, 0.064707, 0.065702, 0.102491, 0.106803, 0.108579, 0.098132, 0.100162, 0.101744, 0.103716, 0.106959, 0.098234, 0.103557, 0.128249, 0.131821, 0.341849, 0.35446]"
O=c1[nH]ccn(-c2ccc(Br)cc2)c1=O,"[-0.528201, 0.435488, -0.310482, -0.034335, -0.115131, -0.078757, 0.164758, -0.131609, -0.123883, 0.111923, -0.133139, -0.125365, -0.15021, 0.378715, -0.492152, 0.340306, 0.127076, 0.129598, 0.142303, 0.131395, 0.128882, 0.13282]"
Cc1nn(-c2ccc(Br)cc2)c(Cl)c1C#N,"[-0.388718, 0.262634, -0.338678, 0.087387, 0.141016, -0.144784, -0.114809, 0.114322, -0.126052, -0.119325, -0.124608, 0.141368, -0.018133, -0.188338, 0.314455, -0.451194, 0.143325, 0.141, 0.14047, 0.129655, 0.132326, 0.133222, 0.13346]"
Cn1c(=O)c(N)c(N)n(-c2ccc(Cl)cc2)c1=O,"[-0.192673, -0.196225, 0.434867, -0.560898, -0.12849, -0.635292, 0.353193, -0.626578, -0.260769, 0.177094, -0.123271, -0.147556, 0.157951, -0.134922, -0.150731, -0.149548, 0.587713, -0.567817, 0.111118, 0.114628, 0.12463, 0.301986, 0.287905, 0.33516, 0.338432, 0.14032, 0.136683, 0.136942, 0.136148]"
Cc1c(Cl)ccc(C(N)C2CCN(C)CC2)c1F,"[-0.351925, -0.006745, 0.101162, -0.121669, -0.181879, -0.101942, -0.085355, 0.152601, -0.692584, -0.012286, -0.185777, -0.020343, -0.184157, -0.229084, -0.023261, -0.177587, 0.191318, -0.14195, 0.123133, 0.123798, 0.12465, 0.126123, 0.109166, 0.055882, 0.281873, 0.287722, 0.056204, 0.075168, 0.081341, 0.067878, 0.03855, 0.095169, 0.072427, 0.094936, 0.066952, 0.038501, 0.072579, 0.079412]"
CC(C)CC(N)P(=O)(O)C(N)Cc1ccccc1,"[-0.368438, 0.135763, -0.36645, -0.199548, -0.024334, -0.672981, 0.994965, -0.783834, -0.624944, -0.014642, -0.672771, -0.199666, 0.09727, -0.161773, -0.084283, -0.114635, -0.087986, -0.151376, 0.107999, 0.089933, 0.102803, 0.042595, 0.094495, 0.10839, 0.103877, 0.089633, 0.078388, 0.071109, 0.307683, 0.296994, 0.389561, 0.081483, 0.294144, 0.295504, 0.104054, 0.096729, 0.116869, 0.1055, 0.107554, 0.105089, 0.109277]"
COCc1cc(C)nc2sc(-c3nnc(C)o3)c(-n3cccc3)c12,"[-0.133884, -0.241553, 0.02052, 0.120652, -0.25922, 0.349884, -0.40836, -0.410621, 0.168694, 0.071273, -0.13943, 0.337801, -0.287225, -0.329343, 0.456154, -0.43679, -0.218854, 0.11841, -0.007788, -0.080831, -0.19615, -0.193046, -0.076738, -0.117119, 0.082548, 0.103396, 0.081695, 0.062356, 0.064664, 0.132221, 0.132455, 0.13183, 0.132693, 0.157416, 0.158233, 0.159514, 0.122377, 0.126392, 0.124965, 0.12081]"
O=C(O)C1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,"[-0.544698, 0.668956, -0.534213, -0.158203, -0.212303, 0.110723, -0.097609, 0.000775, -0.009358, -0.0072, -0.01049, 0.095222, -0.087322, 0.13183, -0.111622, -0.055952, 0.428446, 0.137982, 0.130632, 0.124404]"
O=c1ccn(C2C(CO)OC(CO)C2O)c(=O)[nH]1,"[-0.557814, 0.598367, -0.363224, 0.101441, -0.158417, -0.013187, 0.098288, 0.050683, -0.537643, -0.336189, 0.100914, 0.059051, -0.532092, 0.158254, -0.559443, 0.639529, -0.584754, -0.488262, 0.164384, 0.114749, 0.100363, 0.070059, 0.057763, 0.082269, 0.366796, 0.061042, 0.077003, 0.058997, 0.375284, 0.054448, 0.385689, 0.355652]"
COC1C(C(=O)O)C1c1cccc(Br)c1,"[-0.129343, -0.244909, 0.128165, -0.243294, 0.702854, -0.574329, -0.543522, -0.133596, 0.120195, -0.154197, -0.06347, -0.15372, 0.123512, -0.143415, -0.19524, 0.106257, 0.086297, 0.085192, 0.074196, 0.1396, 0.418858, 0.122293, 0.106141, 0.109485, 0.125327, 0.130661]"
O=C(Nc1ccc2c(c1)OCO2)c1ccc(-n2ncc3cccnc23)o1,"[-0.502504, 0.483854, -0.419251, 0.246498, -0.218736, -0.182664, 0.133355, 0.173271, -0.314706, -0.256458, 0.226081, -0.257346, 0.043529, -0.169602, -0.270404, 0.306902, 0.031071, -0.240976, -0.020868, -0.061741, -0.050774, -0.172125, 0.116579, -0.368725, 0.246914, -0.161158, 0.309083, 0.132737, 0.138053, 0.149675, 0.074233, 0.069287, 0.152969, 0.156108, 0.136852, 0.12757, 0.123989, 0.089429]"
O=S(=O)(C=Cc1ccccc1)N[C@H]1CS(=O)(=O)c2ccccc21,"[-0.592948, 1.221768, -0.584783, -0.337557, 0.022515, 0.083604, -0.141573, -0.089769, -0.098305, -0.087644, -0.133886, -0.584557, 0.173456, -0.361471, 1.11385, -0.603388, -0.590331, -0.134336, -0.060675, -0.087549, -0.062441, -0.1259, 0.0385, 0.17101, 0.126088, 0.115412, 0.109136, 0.107568, 0.111208, 0.10687, 0.3133, 0.071553, 0.162437, 0.145314, 0.123143, 0.119864, 0.112902, 0.127613]"
CCCCN1C(=O)N=C(O)/C(=C\NC2CCCCC2N)C1=O,"[-0.329659, -0.072002, -0.153383, -0.005107, -0.246988, 0.666936, -0.608573, -0.671623, 0.545681, -0.473376, -0.35378, 0.194413, -0.248825, 0.095001, -0.179757, -0.126862, -0.1205, -0.199703, 0.160943, -0.725089, 0.513145, -0.588215, 0.099316, 0.098946, 0.099082, 0.06514, 0.067105, 0.073884, 0.07907, 0.079731, 0.07981, 0.435546, 0.126716, 0.275537, 0.070119, 0.09539, 0.091353, 0.081518, 0.069817, 0.074418, 0.06937, 0.076338, 0.087839, 0.05242, 0.297467, 0.281392]"
CN1CCCC(c2ccc(F)c(C(N)=O)c2F)C1,"[-0.227252, -0.187843, -0.0339, -0.144137, -0.149174, -0.007195, -0.059414, -0.07646, -0.247617, 0.295374, -0.148622, -0.291604, 0.642179, -0.705869, -0.564316, 0.250742, -0.130736, -0.048835, 0.100006, 0.071918, 0.094596, 0.0736, 0.052202, 0.070414, 0.076434, 0.076437, 0.072032, 0.068745, 0.11287, 0.146917, 0.352789, 0.355181, 0.047708, 0.06283]"
CC1C(=O)OC2C1CCC1(C)CCC(NS(C)(=O)=O)C(C)C21,"[-0.336111, -0.096616, 0.590522, -0.521668, -0.313539, 0.133993, -0.060819, -0.147493, -0.184178, 0.164711, -0.385479, -0.175708, -0.174085, 0.149259, -0.591123, 1.282292, -0.527253, -0.596565, -0.617491, -0.005635, -0.356721, -0.108056, 0.111725, 0.113838, 0.112939, 0.104915, 0.048941, 0.074083, 0.081438, 0.076953, 0.079056, 0.073107, 0.113325, 0.106822, 0.105177, 0.074137, 0.078831, 0.079632, 0.083094, 0.056623, 0.301986, 0.179923, 0.182008, 0.183135, 0.061647, 0.100969, 0.108858, 0.118533, 0.066069]"
NC1(C(=O)OCCc2cccs2)CCCCC1,"[-0.735104, 0.18286, 0.553092, -0.527891, -0.262615, 0.067466, -0.191747, 0.03702, -0.185419, -0.114391, -0.193968, 0.053824, -0.185315, -0.120354, -0.1235, -0.109228, -0.203629, 0.298363, 0.286263, 0.074973, 0.077182, 0.108425, 0.105058, 0.126824, 0.120685, 0.149074, 0.087019, 0.081265, 0.067765, 0.057341, 0.062519, 0.061721, 0.063656, 0.069634, 0.07324, 0.08789]"
O=C(O[C@@H]1C2=CC[C@@H]3[C@@H]([C@@]2(CO)CCC1)CC[C@]1(C)C(=O)CC[C@@H]31)C,"[-0.563999, 0.687595, -0.327316, 0.185499, -0.051455, -0.136882, -0.142551, -0.027864, -0.042161, 0.050621, 0.073556, -0.530616, -0.190087, -0.108926, -0.200159, -0.161142, -0.163985, 0.035747, -0.364517, 0.474746, -0.48789, -0.274804, -0.150527, -0.049237, -0.49945, 0.057546, 0.096909, 0.082938, 0.082966, 0.053177, 0.055365, 0.070509, 0.042181, 0.364956, 0.086998, 0.075466, 0.078641, 0.064859, 0.091953, 0.083913, 0.077578, 0.075641, 0.073844, 0.075985, 0.120762, 0.115271, 0.118528, 0.120062, 0.116802, 0.076067, 0.077699, 0.060026, 0.159429, 0.150195, 0.159538]"
S=C1NN=C2c3c(ccc(C)c3)N(C(=O)CC)C2(O)N1,"[-0.572045, 0.421266, -0.204378, -0.169391, 0.069064, -0.040957, 0.166706, -0.188174, -0.130251, 0.14557, -0.373182, -0.15215, -0.299538, 0.561759, -0.524097, -0.213433, -0.308411, 0.507464, -0.584301, -0.446386, 0.316904, 0.115244, 0.112136, 0.121238, 0.121286, 0.117876, 0.124878, 0.11702, 0.122614, 0.109294, 0.108698, 0.109604, 0.406708, 0.331366]"
Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1,"[-0.381704, 0.175636, -0.158311, -0.109658, -0.067209, 0.535889, -0.520037, -0.384166, 0.118424, -0.135258, -0.162811, -0.062121, 0.739131, -0.247704, -0.23552, -0.246736, 0.001279, -0.246324, 0.40491, -0.558915, -0.095324, -0.159647, 0.124118, 0.121604, 0.119618, 0.113785, 0.113654, 0.295499, 0.143217, 0.142654, 0.125134, 0.140383, 0.125824, 0.114947, 0.115737]"
Cc1noc(C)c1N=Nc1ccc(Br)cc1C(=O)O,"[-0.381139, 0.237857, -0.285821, -0.075582, 0.275365, -0.406756, -0.078289, -0.107057, -0.118617, 0.153116, -0.143874, -0.096554, 0.104515, -0.122281, -0.12277, -0.103857, 0.657478, -0.537649, -0.540784, 0.149766, 0.135076, 0.136663, 0.154765, 0.152911, 0.141086, 0.133275, 0.131518, 0.134257, 0.423382]"
S=C(N1N=C2C(C)=CC=CC2(C)CN1C)N(c1ccccc1)C,"[-0.487273, 0.286056, 0.037774, -0.279876, 0.129593, 0.100154, -0.370323, -0.170447, -0.114976, -0.152648, 0.118346, -0.372624, -0.105252, -0.085507, -0.256751, -0.066528, 0.169014, -0.169236, -0.08189, -0.102352, -0.079827, -0.159221, -0.221586, 0.121518, 0.117017, 0.118501, 0.110384, 0.104, 0.102379, 0.115931, 0.11429, 0.113589, 0.097955, 0.078173, 0.122719, 0.102625, 0.095399, 0.124388, 0.107087, 0.106221, 0.105904, 0.13012, 0.114745, 0.10507, 0.127366]"
COC(=O)[C@@]12CN(C)[C@@H](C(C)(C)C)N1C(=O)O[C@@H]2c1ccccc1,"[-0.12824, -0.234823, 0.523274, -0.494188, 0.032738, -0.094365, -0.177865, -0.226392, 0.158726, 0.204165, -0.375789, -0.383662, -0.386942, -0.308172, 0.677306, -0.554562, -0.311582, 0.126615, 0.032974, -0.135662, -0.09051, -0.101511, -0.082303, -0.125024, 0.110142, 0.114302, 0.108282, 0.075089, 0.094036, 0.106178, 0.077855, 0.103483, 0.066506, 0.117044, 0.106714, 0.106547, 0.105831, 0.101165, 0.110715, 0.108638, 0.110804, 0.111188, 0.082566, 0.109768, 0.107368, 0.10721, 0.106227, 0.108135]"
Cc1cc(NS(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)no1,"[-0.411754, 0.323006, -0.41684, 0.380257, -0.547637, 1.19462, -0.565054, -0.565474, -0.159982, -0.039793, -0.212192, 0.280967, -0.084129, -0.071799, 0.159573, -0.049136, -0.214683, -0.007383, -0.100453, 0.073999, -0.217984, -0.350445, -0.092496, 0.14391, 0.143055, 0.144735, 0.175596, 0.336625, 0.132866, 0.149168, 0.136321, 0.15324, 0.091443, 0.087853]"
O=C(O)c1ccc2c3c1C(=O)N(Cc1ccccc1)C3=CCC2,"[-0.55294, 0.675445, -0.549155, -0.047615, -0.108842, -0.13691, 0.101381, -0.028423, -0.097787, 0.468864, -0.513172, -0.166618, -0.052642, 0.073596, -0.157154, -0.092383, -0.107308, -0.09076, -0.139059, 0.097654, -0.174322, -0.091625, -0.158623, 0.43318, 0.116699, 0.118819, 0.08983, 0.100604, 0.104537, 0.103408, 0.103957, 0.104401, 0.111511, 0.115955, 0.079755, 0.083093, 0.092172, 0.090477]"
CNC1=NC(=O)[C@H]([C@H](CN)c2c[nH]c3ccccc23)O1,"[-0.1548, -0.351554, 0.589828, -0.65186, 0.533852, -0.525049, 0.059416, -0.039804, 0.045101, -0.64595, -0.079281, -0.050413, -0.293128, 0.166741, -0.203546, -0.110018, -0.134928, -0.130098, -0.042321, -0.32027, 0.108829, 0.119825, 0.09783, 0.326523, 0.093737, 0.085863, 0.032808, 0.063302, 0.276761, 0.280605, 0.11242, 0.312966, 0.119141, 0.100725, 0.101218, 0.10553]"
BrC(Br)/C=C/c1[nH]c(=O)[nH]c(=O)c1,"[-0.117114, 0.09553, -0.121906, -0.096411, -0.155087, 0.32297, -0.43797, 0.705462, -0.606236, -0.49327, 0.611035, -0.558308, -0.414231, 0.128387, 0.128812, 0.143023, 0.349365, 0.350201, 0.165748]"
COc1ccc(-c2nc(C3=NCCCCC3)c(O)o2)cc1,"[-0.136135, -0.209971, 0.267617, -0.209442, -0.08334, -0.039451, 0.337675, -0.426387, -0.087145, 0.264073, -0.412275, 0.028487, -0.154937, -0.128521, -0.106104, -0.196269, 0.422129, -0.464481, -0.2782, -0.087783, -0.242657, 0.111885, 0.098475, 0.098429, 0.131401, 0.114265, 0.066513, 0.053521, 0.071665, 0.075614, 0.064052, 0.062441, 0.069185, 0.069127, 0.098901, 0.092257, 0.426003, 0.114985, 0.124402]"
CCC[C@H]1C[C@@]2(C[C@@H](CCC)N1)C(=O)NC(=O)N2c1ccccc1,"[-0.32624, -0.064642, -0.178513, 0.159971, -0.262596, 0.137989, -0.262118, 0.160398, -0.177611, -0.071804, -0.327775, -0.490748, 0.529788, -0.493948, -0.502122, 0.643859, -0.548183, -0.26598, 0.225742, -0.19951, -0.080917, -0.130391, -0.077403, -0.202678, 0.096306, 0.100142, 0.099095, 0.063489, 0.063436, 0.076627, 0.076713, 0.051179, 0.090359, 0.106475, 0.099724, 0.099158, 0.050751, 0.076572, 0.077046, 0.064568, 0.068405, 0.09856, 0.095828, 0.098696, 0.234823, 0.362716, 0.106552, 0.106891, 0.103947, 0.107828, 0.129551]"
Cc1ccc(C=C2N=C3Nc4ccccc4C(=O)N3C2=O)cc1,"[-0.379299, 0.168496, -0.164499, -0.132025, 0.09358, -0.144963, 0.063084, -0.513012, 0.480482, -0.375548, 0.240319, -0.20854, -0.040993, -0.126587, -0.058725, -0.163736, 0.54024, -0.485379, -0.298226, 0.488655, -0.455858, -0.115366, -0.165637, 0.121579, 0.118845, 0.120293, 0.112816, 0.111404, 0.116577, 0.354037, 0.132209, 0.114309, 0.115806, 0.121894, 0.104987, 0.108783]"
CC(C)=CCn1c(-c2cc(C)oc2C)cn2cc(C(N)=O)nc2c1=O,"[-0.372449, 0.200798, -0.380049, -0.240004, -0.000806, -0.119187, 0.152846, -0.122863, -0.308052, 0.274516, -0.403531, -0.214764, 0.240867, -0.40261, -0.169373, 0.084796, -0.10466, 0.019654, 0.584525, -0.677989, -0.601693, -0.391358, 0.126519, 0.417311, -0.521091, 0.113638, 0.118291, 0.118376, 0.115437, 0.113267, 0.114226, 0.104734, 0.068874, 0.100785, 0.153863, 0.133772, 0.128316, 0.138807, 0.134143, 0.146115, 0.132845, 0.14425, 0.153483, 0.36014, 0.335286]"
ONC1c2c(cc(O)c(O)c2)-c2c1cc(O)c(O)c2,"[-0.437672, -0.252457, 0.065454, -0.00564, 0.007729, -0.248625, 0.206557, -0.486026, 0.179259, -0.503898, -0.262508, 0.021391, 0.000261, -0.273678, 0.204249, -0.486211, 0.212522, -0.47695, -0.280251, 0.360924, 0.238094, 0.078288, 0.133312, 0.402185, 0.409065, 0.131098, 0.127264, 0.408188, 0.397682, 0.130391]"
Cc1cc(=O)cc(C(=O)N2CC(CO)CC(CN3CCCC3)C2)o1,"[-0.42515, 0.373603, -0.389301, 0.486923, -0.537663, -0.330542, 0.182058, 0.420854, -0.526526, -0.136178, -0.068696, -0.016375, 0.087991, -0.546318, -0.194327, -0.005846, -0.064953, -0.205796, -0.029914, -0.145162, -0.145836, -0.029388, -0.059137, -0.175279, 0.14692, 0.14758, 0.147061, 0.165195, 0.170975, 0.080445, 0.078033, 0.068892, 0.033693, 0.051217, 0.36878, 0.081123, 0.077618, 0.05569, 0.075496, 0.050366, 0.050194, 0.069808, 0.070736, 0.067425, 0.07228, 0.067219, 0.053159, 0.069797, 0.07362, 0.087636]"
Cc1ccc2n1CCN(C1CCC(=O)N(C)CC1)C2C,"[-0.379318, 0.157993, -0.296137, -0.274965, 0.058814, -0.061343, -0.044094, -0.058305, -0.252845, 0.108075, -0.166757, -0.242191, 0.505997, -0.603663, -0.127497, -0.220799, -0.010428, -0.205981, 0.115222, -0.379111, 0.133221, 0.111268, 0.111179, 0.127865, 0.127991, 0.087646, 0.069442, 0.085344, 0.077551, 0.026724, 0.0904, 0.080822, 0.114406, 0.104413, 0.09671, 0.119091, 0.099176, 0.080633, 0.062248, 0.09327, 0.083592, 0.062771, 0.108536, 0.114098, 0.108938]"
S=C(N=c1ssc(=Nc2ccccc2)n1C)N(C)C,"[-0.254677, 0.311496, -0.45635, 0.30949, -0.012528, -0.236754, 0.292633, -0.445759, 0.246518, -0.194082, -0.084815, -0.132228, -0.086399, -0.193361, -0.037561, -0.198991, 0.005232, -0.21946, -0.225441, 0.115882, 0.103783, 0.100185, 0.102403, 0.119113, 0.119134, 0.12116, 0.125674, 0.123156, 0.114129, 0.113376, 0.128456, 0.11349, 0.113097]"
Cc1cc(Nc2ncc(CN3CCc4sccc4C3)s2)n(C)n1,"[-0.377082, 0.260072, -0.406145, 0.258472, -0.372655, 0.322602, -0.40313, -0.033218, -0.029158, -0.050631, -0.207839, -0.026139, -0.176748, -0.015111, 0.025135, -0.197573, -0.165058, 0.00528, -0.055594, -0.050397, 0.102353, -0.241942, -0.419744, 0.12689, 0.123316, 0.124219, 0.154107, 0.312389, 0.119321, 0.085674, 0.074213, 0.069905, 0.073936, 0.086704, 0.10252, 0.148032, 0.125804, 0.085571, 0.07451, 0.139533, 0.113808, 0.113797]"
CCSc1cc(OC)c2c(c1OC)CNC(C)C2,"[-0.32256, -0.084196, -0.116294, -0.017054, -0.285882, 0.201246, -0.198584, -0.130789, -0.03489, -0.058834, 0.123963, -0.238086, -0.126082, -0.007198, -0.465986, 0.209898, -0.384398, -0.217483, 0.103886, 0.10979, 0.112845, 0.102796, 0.088393, 0.119187, 0.097416, 0.107621, 0.096541, 0.103692, 0.081285, 0.086701, 0.081851, 0.065855, 0.247068, 0.043518, 0.112188, 0.109915, 0.104858, 0.089374, 0.088429]"
O=CN(Cc1c(-c2ccc(O)cc2)cc2c(c1)OCO2)CC,"[-0.533024, 0.346722, -0.119281, -0.079656, 0.018285, 0.008834, 0.029864, -0.099984, -0.252593, 0.32674, -0.511473, -0.221209, -0.117658, -0.250662, 0.159676, 0.158695, -0.245446, -0.254621, 0.221413, -0.253845, 0.026522, -0.354301, 0.050767, 0.08851, 0.079782, 0.108334, 0.126904, 0.401474, 0.1333, 0.113216, 0.142823, 0.133061, 0.075947, 0.075739, 0.059167, 0.084102, 0.112104, 0.114535, 0.097235]"
COc1ccc(Cl)c2c1c1c(n2C)CNCC1,"[-0.135938, -0.189372, 0.228013, -0.269769, -0.15916, 0.044573, -0.134421, 0.047727, -0.140071, -0.060097, 0.043324, 0.004321, -0.219319, -0.038743, -0.433639, 0.013818, -0.171639, 0.106869, 0.095148, 0.095957, 0.120428, 0.121859, 0.117831, 0.107557, 0.10696, 0.075159, 0.084432, 0.245541, 0.065295, 0.06403, 0.076692, 0.086634]"
Cc1ncoc1-c1nc(C2CCCCN2)cs1,"[-0.382705, 0.209718, -0.458129, 0.228409, -0.160591, 0.048583, 0.124971, -0.407022, 0.183218, 0.11293, -0.167014, -0.107858, -0.150532, 0.027243, -0.464728, -0.270987, 0.080732, 0.13362, 0.133752, 0.145756, 0.142212, 0.037776, 0.074641, 0.078587, 0.06633, 0.068903, 0.072288, 0.07907, 0.044911, 0.043397, 0.256526, 0.175994]"
S1[C@@H](n2c3ncnc(N)c3nc2/C=C/CCCC)[C@H](O)[C@H](O)C1,"[-0.15317, 0.065344, -0.153489, 0.262008, -0.445556, 0.261344, -0.51068, 0.433657, -0.644275, -0.046612, -0.442219, 0.324281, -0.241915, -0.001229, -0.141522, -0.1229, -0.075254, -0.325922, 0.169525, -0.549249, 0.188644, -0.567239, -0.208994, 0.09657, 0.075304, 0.344207, 0.356681, 0.125392, 0.097538, 0.086387, 0.083744, 0.07282, 0.0702, 0.062377, 0.063372, 0.096909, 0.095274, 0.097219, 0.055435, 0.379004, 0.046151, 0.396813, 0.104196, 0.119827]"
S[C@]1(CO)O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O,"[-0.296243, 0.228722, 0.033594, -0.52356, -0.336799, 0.232378, -0.137768, 0.275655, -0.482219, 0.274907, -0.514641, 0.439428, -0.634241, -0.056058, -0.398029, 0.142754, 0.119007, -0.539441, 0.104847, -0.523223, 0.17341, 0.082595, 0.081681, 0.366712, 0.074436, 0.078427, 0.347719, 0.354367, 0.106209, 0.082999, 0.381169, 0.070188, 0.391017]"
NCc1c(Cl)cccc1N1CCC(N2CCCC2)C1,"[-0.7, 0.051789, -0.064482, 0.113803, -0.143119, -0.195782, -0.063036, -0.195987, 0.144052, -0.186496, -0.025228, -0.214369, 0.115909, -0.274031, -0.02129, -0.142404, -0.146926, -0.022766, -0.085317, 0.261426, 0.288015, 0.061319, 0.049979, 0.127292, 0.117769, 0.115041, 0.067636, 0.080697, 0.091238, 0.089325, 0.045545, 0.055118, 0.050679, 0.067022, 0.07332, 0.06846, 0.074327, 0.048356, 0.072142, 0.084421, 0.066554]"
CN1c2cccc(N)c2C2(CCCC2)S1(=O)=O,"[-0.186818, -0.255701, 0.173211, -0.252096, -0.052, -0.272928, 0.288807, -0.648718, -0.199361, 0.027659, -0.174231, -0.118897, -0.12514, -0.179312, 1.108545, -0.57145, -0.570719, 0.123554, 0.101513, 0.121006, 0.109881, 0.10352, 0.119331, 0.305779, 0.329753, 0.101136, 0.094077, 0.067327, 0.079991, 0.077764, 0.078466, 0.10495, 0.091101]"
O=C(N[C@H]([C@H](O)/C=C/c1ccccc1)CO)CCC,"[-0.58874, 0.584162, -0.47323, 0.070803, 0.200785, -0.553323, -0.182121, -0.130905, 0.102551, -0.150216, -0.092098, -0.105567, -0.095715, -0.147979, 0.077635, -0.546442, -0.268782, -0.053168, -0.328163, 0.293598, 0.061412, 0.045341, 0.384548, 0.109323, 0.110741, 0.110353, 0.102684, 0.105212, 0.106374, 0.104483, 0.079996, 0.050012, 0.364197, 0.110774, 0.11119, 0.069441, 0.066674, 0.096922, 0.098803, 0.098433]"
Brc1cc2c([nH]1)C(C1CCCOC1)CO2,"[-0.116945, 0.156251, -0.358695, 0.154118, 0.008078, -0.295307, -0.063415, -0.049201, -0.146589, -0.166695, 0.062385, -0.30144, 0.031079, 0.041711, -0.255912, 0.166374, 0.318273, 0.068553, 0.066943, 0.071802, 0.075739, 0.081449, 0.080441, 0.065325, 0.041926, 0.066914, 0.0458, 0.076209, 0.074828]"
FC(F)(F)C1(O)c2c3c(ccc2)CCc2c(cccc2)N3C1=O,"[-0.229119, 0.719089, -0.225093, -0.239804, 0.027691, -0.497467, -0.097488, 0.103428, 0.037991, -0.1312, -0.109425, -0.105094, -0.150874, -0.159499, 0.036414, 0.135621, -0.170713, -0.093185, -0.10139, -0.150812, -0.170717, 0.452452, -0.44845, 0.401382, 0.113343, 0.108486, 0.121843, 0.093118, 0.089488, 0.096258, 0.093658, 0.129207, 0.107471, 0.104201, 0.109189]"
O=C1OC2(C(CC)N1)CC[N+](CCc1c3c([nH]c1)cccc3)(C)CC2,"[-0.585963, 0.728487, -0.366818, 0.264365, 0.100709, -0.136493, -0.324605, -0.506543, -0.253849, -0.044339, 0.171046, -0.073789, -0.169553, -0.050193, -0.045023, 0.167409, -0.292133, -0.057166, -0.194125, -0.098187, -0.124602, -0.140476, -0.262768, -0.054731, -0.242369, 0.058049, 0.086122, 0.088909, 0.114545, 0.10711, 0.107784, 0.344643, 0.138356, 0.113223, 0.111854, 0.116847, 0.103403, 0.101016, 0.099675, 0.099953, 0.329864, 0.121137, 0.127377, 0.10488, 0.105584, 0.100067, 0.145934, 0.148248, 0.145064, 0.105025, 0.1236, 0.117886, 0.125552]"
FC(F)(F)c1cnc(-n2cnc(-n3cccc3)n2)c(Cl)c1,"[-0.24285, 0.76972, -0.248878, -0.253025, -0.176683, 0.117736, -0.343581, 0.253866, 0.093507, 0.145219, -0.443685, 0.408301, -0.022361, -0.07539, -0.177366, -0.187307, -0.066994, -0.375655, 0.056413, -0.063606, -0.073204, 0.10927, 0.136072, 0.125352, 0.132326, 0.133202, 0.124971, 0.144632]"
CN(CCC(O)c1ccccc1)c1ccc(C#N)o1,"[-0.219426, -0.136891, -0.015521, -0.216346, 0.219456, -0.55836, 0.019293, -0.146825, -0.094718, -0.104169, -0.097715, -0.138177, 0.342046, -0.333825, -0.146832, 0.101704, 0.233384, -0.44666, -0.195299, 0.118135, 0.101984, 0.118376, 0.086968, 0.076698, 0.097626, 0.087413, 0.032731, 0.373786, 0.106706, 0.104658, 0.102229, 0.106385, 0.103673, 0.160374, 0.157138]"
Cc1ccc(OC(C)C(=O)c2c(C)c(C#N)c(O)n(C)c2=O)cc1C,"[-0.359747, 0.058513, -0.137565, -0.256627, 0.268419, -0.262168, 0.117407, -0.389792, 0.430067, -0.430752, -0.306799, 0.244362, -0.38435, -0.251658, 0.286233, -0.45104, 0.433503, -0.454808, -0.106423, -0.209215, 0.47912, -0.511272, -0.285166, 0.120184, -0.365121, 0.114113, 0.109299, 0.109985, 0.104786, 0.119842, 0.075993, 0.126919, 0.127457, 0.120184, 0.130913, 0.146373, 0.151241, 0.42501, 0.124984, 0.124267, 0.13587, 0.128714, 0.118168, 0.114968, 0.115607]"
Br/C=C\[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@@H](O)[C@H]1O,"[-0.096555, -0.091682, -0.137855, 0.155428, -0.323929, 0.225255, -0.156449, 0.276289, -0.47794, 0.275499, -0.507059, 0.439289, -0.634819, -0.057345, -0.388422, 0.135002, 0.11053, -0.524798, 0.123456, -0.52503, 0.149081, 0.129495, 0.064436, 0.07837, 0.079779, 0.349372, 0.349173, 0.110699, 0.085693, 0.360393, 0.047126, 0.37752]"
[O-][N+]1=C(c2ccc(OC)cc2)C(C)N(O)C1(C)C,"[-0.481869, 0.230602, 0.00051, 0.024346, -0.103517, -0.243776, 0.266742, -0.214197, -0.129207, -0.21073, -0.103415, 0.083446, -0.386579, -0.092898, -0.454865, 0.299368, -0.429649, -0.412071, 0.110101, 0.122843, 0.094859, 0.096047, 0.109632, 0.130447, 0.113123, 0.075471, 0.118323, 0.114822, 0.118122, 0.372787, 0.132932, 0.129525, 0.126031, 0.129066, 0.13083, 0.132797]"
O=c1[nH]c2ccc(Oc3ccc4[nH]c(=O)c(=O)[nH]c4c3)cc2[nH]c1=O,"[-0.509538, 0.439184, -0.358346, 0.122174, -0.15494, -0.218144, 0.266065, -0.241983, 0.266146, -0.216309, -0.157077, 0.123907, -0.35958, 0.43917, -0.509222, 0.440477, -0.500239, -0.368689, 0.170062, -0.300476, -0.300067, 0.171372, -0.359268, 0.442137, -0.501034, 0.329387, 0.134694, 0.131047, 0.13138, 0.13464, 0.329841, 0.343016, 0.154443, 0.154485, 0.331283]"
c1cnn(Cc2nc(C3CCOC3)nn2C2CCCCC2)n1,"[-0.041106, -0.04193, -0.299082, 0.268562, -0.135136, 0.244413, -0.520019, 0.303118, -0.054918, -0.17919, 0.075467, -0.312757, 0.043635, -0.355767, 0.065213, 0.109365, -0.175024, -0.116999, -0.129299, -0.110463, -0.176518, -0.288804, 0.139173, 0.141133, 0.140258, 0.136029, 0.089322, 0.086714, 0.086612, 0.057285, 0.041379, 0.071068, 0.050352, 0.054582, 0.085321, 0.078381, 0.060294, 0.070002, 0.069007, 0.0679, 0.069808, 0.071536, 0.082582, 0.078501]"
O=C(OCC)C1C2(C(C#N)=C(N)Oc3n[nH]c(C)c32)CCCC1,"[-0.513452, 0.595228, -0.31222, 0.124147, -0.365655, -0.165842, 0.172794, -0.295222, 0.301353, -0.505686, 0.459916, -0.650224, -0.22531, 0.286925, -0.375113, -0.176186, 0.221429, -0.399854, -0.250338, -0.198275, -0.114936, -0.125332, -0.139721, 0.057867, 0.06666, 0.117113, 0.116025, 0.118158, 0.102514, 0.361557, 0.353797, 0.324134, 0.134157, 0.134248, 0.132613, 0.081093, 0.09118, 0.074143, 0.066374, 0.074465, 0.070847, 0.090276, 0.084353]"
CCc1ccc2c(c1)=CC(S(=O)(=O)c1ccc(C)c(C)c1)C(=O)N=2,"[-0.320796, -0.122316, 0.104245, -0.071122, -0.178505, 0.309849, 0.021512, -0.191946, -0.058208, -0.274988, 1.054938, -0.556126, -0.555783, -0.116986, -0.084892, -0.151667, 0.133501, -0.374279, 0.110319, -0.370337, -0.141562, 0.576598, -0.48906, -0.489184, 0.103465, 0.106723, 0.103793, 0.083, 0.082747, 0.119532, 0.130215, 0.117108, 0.112347, 0.168863, 0.118528, 0.119835, 0.127362, 0.123742, 0.123684, 0.121225, 0.123707, 0.126311, 0.124606]"
COC(=O)c1ccc(NC2=NCC(=O)N2C2CCCC2)cc1,"[-0.120747, -0.2566, 0.562321, -0.537336, -0.10271, -0.072349, -0.217028, 0.271974, -0.393429, 0.455712, -0.498631, -0.130198, 0.518457, -0.519808, -0.268194, 0.165714, -0.189802, -0.112829, -0.11302, -0.189481, -0.192683, -0.058899, 0.1008, 0.101168, 0.10709, 0.11401, 0.129047, 0.302924, 0.126785, 0.127995, 0.047808, 0.092967, 0.077409, 0.062905, 0.070167, 0.063103, 0.070922, 0.079911, 0.092391, 0.116447, 0.115716]"
Cc1nc(-c2ccccc2CN2CC(C)OC(C)C2)sc1C(=O)O,"[-0.39389, 0.312439, -0.38665, 0.18523, -0.023337, -0.119659, -0.095511, -0.087488, -0.129175, 0.068054, -0.081342, -0.172498, -0.111927, 0.242939, -0.40931, -0.35444, 0.246088, -0.41072, -0.113126, 0.073986, -0.253158, 0.664385, -0.564294, -0.537723, 0.134437, 0.136037, 0.136133, 0.110926, 0.109117, 0.108565, 0.111106, 0.089184, 0.055986, 0.076422, 0.057162, 0.039919, 0.115138, 0.116535, 0.110851, 0.038121, 0.113898, 0.111514, 0.113737, 0.057173, 0.081286, 0.427879]"
CCC[C@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1,"[-0.325995, -0.070029, -0.174482, 0.055018, -0.464213, 0.304461, -0.401348, -0.402746, -0.019801, -0.335928, 0.40136, -0.59637, 0.002704, -0.130697, -0.068647, -0.167391, 0.161222, -0.147913, -0.191478, 0.097414, 0.097062, 0.09484, 0.056502, 0.063783, 0.07401, 0.073608, 0.072995, 0.244258, 0.116824, 0.110747, 0.118252, 0.111217, 0.113149, 0.122443, 0.056169, 0.083416, 0.391638, 0.113407, 0.107867, 0.124717, 0.12796]"
CC1=C2C[C@@]3(C)C(=CCC[C@@H]3C(=O)O)C=C2OC1=O,"[-0.331516, -0.054245, 0.022501, -0.210792, 0.15637, -0.391265, 0.037725, -0.136526, -0.11572, -0.137772, -0.1685, 0.668768, -0.571765, -0.539199, -0.216756, 0.181664, -0.294261, 0.537216, -0.498443, 0.127117, 0.127891, 0.12669, 0.107557, 0.110841, 0.11804, 0.116013, 0.118938, 0.100369, 0.08292, 0.086746, 0.081356, 0.084416, 0.103796, 0.427821, 0.142006]"
Cc1cc2nc(-c3ccc(N)cc3O)oc2c(Br)c1C,"[-0.364172, 0.098794, -0.226526, 0.139897, -0.458765, 0.400513, -0.188496, -0.058062, -0.271722, 0.361, -0.639943, -0.411778, 0.35227, -0.464514, -0.226704, 0.119437, -0.046023, -0.09618, 0.058656, -0.363684, 0.119169, 0.116859, 0.11551, 0.128265, 0.113752, 0.123718, 0.335461, 0.33266, 0.143838, 0.397165, 0.123446, 0.117642, 0.118517]"
Cn1cnn(-c2ccc(NC(=O)NC3CCCC3(C)C)cc2)c1=O,"[-0.202994, -0.094529, 0.085899, -0.312415, -0.029363, 0.153652, -0.168855, -0.200427, 0.242951, -0.470234, 0.680625, -0.580976, -0.50577, 0.131238, -0.190796, -0.111322, -0.182211, 0.176716, -0.386836, -0.381173, -0.181349, -0.1583, 0.512365, -0.559158, 0.116774, 0.113675, 0.126765, 0.139094, 0.125501, 0.123067, 0.307861, 0.290219, 0.06417, 0.07391, 0.080323, 0.066072, 0.062652, 0.076415, 0.074127, 0.104077, 0.107932, 0.104366, 0.11004, 0.103605, 0.113706, 0.132186, 0.116726]"
n1c(-c2c(NCC3=NCCN3)cccc2)c(C)ccc1,"[-0.356119, 0.162636, -0.054338, 0.197075, -0.393667, -0.074359, 0.367317, -0.517967, 0.006576, 0.006642, -0.43369, -0.195985, -0.080527, -0.12938, -0.118132, 0.089672, -0.36756, -0.103327, -0.151024, 0.077415, 0.263894, 0.107535, 0.082326, 0.068535, 0.066284, 0.065232, 0.057224, 0.249046, 0.116307, 0.103461, 0.101434, 0.109275, 0.115479, 0.120189, 0.119893, 0.113984, 0.119593, 0.089053]"
S1(=O)(=O)NCN(C)c2c1cc(C(=O)N(c1ccccc1)C)cc2,"[1.18453, -0.574487, -0.575546, -0.560423, 0.128797, -0.148521, -0.221103, 0.201576, -0.220626, -0.077049, -0.061334, 0.482127, -0.536774, -0.154621, 0.186076, -0.188661, -0.08667, -0.117248, -0.087218, -0.168076, -0.21866, -0.06539, -0.196203, 0.323692, 0.099176, 0.06975, 0.115859, 0.112254, 0.097489, 0.12289, 0.117001, 0.102929, 0.10354, 0.105886, 0.124436, 0.11432, 0.116371, 0.103254, 0.123475, 0.123183]"
SCc1c(C)ccc(Nc2[nH]c(=O)[nH]c(=O)c2)c1,"[-0.249714, -0.140115, 0.074492, 0.098174, -0.372845, -0.137921, -0.180304, 0.224557, -0.404823, 0.450372, -0.480559, 0.706378, -0.612982, -0.509377, 0.610378, -0.575453, -0.515568, -0.244643, 0.14335, 0.107665, 0.108175, 0.113682, 0.123315, 0.118396, 0.113654, 0.126534, 0.310338, 0.352868, 0.353542, 0.165326, 0.123108]"
Clc1cc2[n+]([O-])c(C#N)c(=NC)n(O)c2cc1,"[-0.114164, 0.148777, -0.175305, 0.036503, 0.334566, -0.38791, -0.038991, 0.267399, -0.391923, 0.225821, -0.32863, -0.164624, 0.018977, -0.377506, 0.101393, -0.146143, -0.108187, 0.151383, 0.095166, 0.092633, 0.102779, 0.388405, 0.132447, 0.137135]"
COc1ccc(-n2cc3ccsc3c2)c(OC)c1,"[-0.131741, -0.210875, 0.289462, -0.269734, -0.124799, 0.025936, 0.040867, -0.156358, -0.005494, -0.152481, -0.186585, 0.000182, -0.065702, -0.138906, 0.217938, -0.185877, -0.125853, -0.362487, 0.111128, 0.097865, 0.096848, 0.122003, 0.125314, 0.12503, 0.131794, 0.147109, 0.130738, 0.101065, 0.099869, 0.110192, 0.143553]"
Cc1cc(C)c(C(N)=O)c(NCC(c2cccs2)N2CCCC2)n1,"[-0.403184, 0.352378, -0.340797, 0.214435, -0.377597, -0.301631, 0.62027, -0.691619, -0.588589, 0.385973, -0.385674, -0.023344, 0.053619, -0.000799, -0.161776, -0.114838, -0.202183, 0.048721, -0.231879, -0.015673, -0.136297, -0.137467, -0.021678, -0.467331, 0.1251, 0.124763, 0.127591, 0.124354, 0.127134, 0.12221, 0.119472, 0.356024, 0.330789, 0.278357, 0.083868, 0.071502, 0.045751, 0.126539, 0.120478, 0.149289, 0.059617, 0.046031, 0.070019, 0.073642, 0.076329, 0.072013, 0.04531, 0.050776]"
c1ccc(OC2OCCOC2Oc2ccccc2)cc1,"[-0.145885, -0.073249, -0.222027, 0.281478, -0.314046, 0.268734, -0.299818, 0.022358, 0.024617, -0.300394, 0.265563, -0.312905, 0.281094, -0.237144, -0.070656, -0.143708, -0.07697, -0.21971, -0.239128, -0.069234, 0.10267, 0.101995, 0.131349, 0.059556, 0.070461, 0.091555, 0.069785, 0.091678, 0.060925, 0.127551, 0.10519, 0.102498, 0.104061, 0.12889, 0.128011, 0.104855]"
CCCC1=N[C@@H](C2CC2)C(=N)N1Cc1ccccc1,"[-0.326869, -0.055849, -0.215164, 0.355552, -0.494287, 0.061269, -0.023391, -0.236004, -0.241811, 0.386119, -0.701058, -0.220262, -0.052308, 0.071206, -0.138731, -0.088495, -0.108843, -0.090421, -0.153634, 0.098201, 0.09864, 0.101281, 0.07051, 0.068966, 0.109156, 0.096594, 0.093875, 0.086445, 0.11076, 0.110622, 0.111569, 0.108695, 0.302045, 0.090605, 0.085768, 0.105702, 0.106158, 0.105382, 0.104826, 0.107183]"
C[C@H](COC1=C[C@H](N)N(O)C(N)=N1)OCP(=O)(O)O,"[-0.408411, 0.210399, 0.0251, -0.264768, 0.422871, -0.514581, 0.307422, -0.718869, -0.078997, -0.431987, 0.53839, -0.664525, -0.624262, -0.261062, -0.235591, 1.343475, -0.797483, -0.697523, -0.687093, 0.111956, 0.124957, 0.122184, 0.046168, 0.080356, 0.066972, 0.140677, 0.054477, 0.301958, 0.302613, 0.333053, 0.357876, 0.350366, 0.128534, 0.124671, 0.444139, 0.446539]"
COC(C)(CNS(=O)(=O)c1cnn(C)c1)c1cccc(Cl)c1,"[-0.124564, -0.275453, 0.265523, -0.423118, -0.048881, -0.518106, 1.193795, -0.588599, -0.612756, -0.24379, 0.040642, -0.322143, 0.228008, -0.257392, -0.060711, 0.029177, -0.143694, -0.064657, -0.171427, 0.162731, -0.148479, -0.202264, 0.098499, 0.084181, 0.078754, 0.121757, 0.12965, 0.122694, 0.093275, 0.090486, 0.318772, 0.131816, 0.138835, 0.123159, 0.129508, 0.151679, 0.113826, 0.108774, 0.126376, 0.124119]"
O=C(O)c1ccc2c(c1)S(=O)(=O)N(c1nccs1)C2=O,"[-0.541609, 0.640659, -0.54382, -0.036929, -0.054122, -0.062097, -0.025146, -0.108967, -0.053472, 1.145533, -0.514854, -0.52186, -0.383947, 0.272309, -0.352379, 0.051149, -0.20788, 0.078574, 0.524531, -0.456274, 0.440404, 0.135103, 0.140508, 0.145071, 0.122286, 0.167228]"
Cc1oc2cc(O)cc(C)c2c(=O)c1-c1cscn1,"[-0.418782, 0.34819, -0.189065, 0.272122, -0.353469, 0.369958, -0.495012, -0.344004, 0.223031, -0.375253, -0.233829, 0.411584, -0.476365, -0.259052, 0.215587, -0.262977, 0.078448, 0.001181, -0.325771, 0.139359, 0.137668, 0.145166, 0.161745, 0.413143, 0.134796, 0.128421, 0.112627, 0.128579, 0.173469, 0.138505]"
CC(C)c1csc(C(=O)N(C)c2ccc(Br)cn2)n1,"[-0.359182, 0.073998, -0.357836, 0.207521, -0.272387, 0.106766, 0.053154, 0.470763, -0.500862, -0.125093, -0.220177, 0.326288, -0.189904, -0.071806, 0.044228, -0.122017, 0.054756, -0.359572, -0.361789, 0.108717, 0.10891, 0.105842, 0.068105, 0.106333, 0.107028, 0.108855, 0.167729, 0.121312, 0.10809, 0.111798, 0.14474, 0.132292, 0.1034]"
O=c1[nH]nc(SCc2sccc2Br)n1C1CC1,"[-0.589794, 0.576814, -0.25762, -0.310562, 0.194317, -0.046501, -0.16092, -0.027716, 0.085229, -0.166989, -0.15449, 0.029893, -0.060153, -0.20056, 0.122795, -0.249998, -0.25347, 0.338202, 0.130811, 0.143384, 0.159612, 0.140806, 0.095137, 0.121761, 0.117256, 0.123538, 0.099218]"
ClC1C(=O)N(c2c(C)cccc2)C12c1c(cccc1)NC2=O,"[-0.102583, -0.077074, 0.477279, -0.454353, -0.185395, 0.13925, 0.090348, -0.369382, -0.149891, -0.110014, -0.085574, -0.180661, 0.048075, -0.082753, 0.205726, -0.204001, -0.069476, -0.130911, -0.09244, -0.413073, 0.502851, -0.493637, 0.139452, 0.122826, 0.114086, 0.131124, 0.109929, 0.10627, 0.106813, 0.102301, 0.130366, 0.109132, 0.10943, 0.116426, 0.339532]"
[S@+](=O)(O)(N([C@H](C(=O)OC)C(C)C)CC=C)C=C,"[1.188686, -0.472417, -0.559843, -0.298399, -0.048103, 0.555005, -0.520637, -0.209094, -0.127993, 0.108607, -0.380882, -0.36554, -0.019736, -0.062944, -0.30877, -0.281708, -0.074347, 0.491532, 0.113913, 0.114585, 0.115082, 0.123826, 0.066531, 0.126728, 0.106976, 0.118496, 0.113091, 0.123854, 0.114876, 0.103745, 0.095557, 0.099843, 0.148859, 0.144939, 0.211608, 0.177982, 0.166095]"
O=C1C(O)=C[C@]2(CC=C)[C@H](O)[C@@]1(O)[C@@H](c1cc3c(cc1)OCO3)[C@H]2C,"[-0.433001, 0.293676, 0.163425, -0.466995, -0.206755, 0.044732, -0.179111, -0.017205, -0.350855, 0.135091, -0.533071, 0.153839, -0.525166, -0.117688, 0.090773, -0.263617, 0.158211, 0.148533, -0.206479, -0.137438, -0.258678, 0.225861, -0.260303, 0.014101, -0.353582, 0.388591, 0.133647, 0.092772, 0.096105, 0.087759, 0.140133, 0.131554, 0.080781, 0.362477, 0.385754, 0.071142, 0.141442, 0.136031, 0.110027, 0.074834, 0.067918, 0.057875, 0.111351, 0.106552, 0.104958]"
O=C1N(C)C2=NC3(CN2c2[nH]c(Cc4ccccc4)nc21)CCCC3,"[-0.518874, 0.478684, -0.177412, -0.197937, 0.41785, -0.574122, 0.27758, -0.089512, -0.174683, 0.265678, -0.364647, 0.344445, -0.258578, 0.10949, -0.153699, -0.087217, -0.113552, -0.086837, -0.165092, -0.4246, -0.119204, -0.195596, -0.115853, -0.113073, -0.198156, 0.115314, 0.124304, 0.110837, 0.089688, 0.088746, 0.326988, 0.13171, 0.116603, 0.115473, 0.105331, 0.105999, 0.101801, 0.108563, 0.079151, 0.088764, 0.061216, 0.068406, 0.060371, 0.06785, 0.07931, 0.088491]"
CCOC(=O)C1CCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC1,"[-0.367801, 0.125702, -0.302512, 0.595693, -0.548571, -0.115797, -0.164891, -0.004612, -0.311731, 1.273183, -0.563583, -0.562029, -0.641831, 0.780577, -0.576819, -0.369161, 0.45731, -0.440002, -0.423742, -0.440185, -0.006998, -0.159785, 0.115792, 0.116325, 0.117537, 0.065423, 0.066372, 0.089468, 0.100293, 0.091661, 0.096147, 0.068103, 0.350836, 0.127146, 0.130371, 0.123783, 0.122087, 0.12355, 0.121675, 0.1237, 0.12823, 0.12973, 0.095096, 0.070807, 0.099242, 0.094212]"
CC(C)(C)OC(=O)N1CCN(c2cc(C#N)nc3c2NCCC3)CC1,"[-0.434282, 0.449774, -0.438749, -0.423385, -0.354106, 0.669068, -0.590146, -0.250786, -0.039641, -0.05046, -0.131815, 0.156071, -0.276606, 0.198427, 0.268161, -0.438319, -0.422919, 0.196569, 0.039626, -0.383494, 0.00583, -0.158332, -0.180559, -0.047035, -0.035925, 0.124035, 0.125154, 0.119786, 0.123019, 0.127675, 0.12642, 0.121183, 0.121077, 0.122396, 0.071988, 0.10337, 0.071567, 0.085287, 0.136956, 0.254077, 0.070702, 0.07216, 0.082248, 0.077626, 0.100621, 0.097274, 0.076729, 0.097478, 0.075275, 0.08893]"
N#Cc1ccc(NC(=O)C(NC(=O)C(F)(F)F)C(=O)O)cc1,"[-0.452286, 0.273517, 0.0288, -0.081614, -0.185462, 0.269731, -0.405958, 0.537221, -0.476946, -0.097898, -0.359399, 0.381433, -0.477354, 0.661675, -0.223034, -0.223423, -0.222298, 0.646352, -0.505419, -0.548159, -0.193797, -0.082744, 0.12831, 0.138205, 0.304655, 0.143553, 0.312303, 0.449581, 0.135018, 0.125438]"
O=C1C2=C(OC(N)=C(C#N)C2(C)C)CC(c2ccccc2)C1,"[-0.469737, 0.474985, -0.240999, 0.281656, -0.218954, 0.444887, -0.665815, -0.293226, 0.309364, -0.501563, 0.253176, -0.398015, -0.395524, -0.250603, 0.01698, 0.076412, -0.152324, -0.093397, -0.111418, -0.091193, -0.156764, -0.293139, 0.354909, 0.359348, 0.108848, 0.118104, 0.122523, 0.108327, 0.118341, 0.12243, 0.116923, 0.119741, 0.068005, 0.105492, 0.104638, 0.104847, 0.102407, 0.10674, 0.117615, 0.115972]"
O=C1Nc2cc(I)cc(C(F)(F)F)c2C1=O,"[-0.454489, 0.474911, -0.410723, 0.266061, -0.215583, 0.116252, -0.041489, -0.155916, -0.056037, 0.759419, -0.24155, -0.241905, -0.242117, -0.155101, 0.328915, -0.357174, 0.342924, 0.149095, 0.134507]"
CC(=O)N[C@H](C(=O)N(C)N=Nc1ccc(C#N)cc1)C(C)C,"[-0.478342, 0.637437, -0.584236, -0.451612, 0.008917, 0.450566, -0.467585, 0.014681, -0.264246, -0.03041, -0.199185, 0.19173, -0.156387, -0.090413, 0.038854, 0.271555, -0.450023, -0.092193, -0.146541, 0.092864, -0.369404, -0.368083, 0.150546, 0.148193, 0.14775, 0.29617, 0.082609, 0.132626, 0.129686, 0.116406, 0.122259, 0.129422, 0.125154, 0.129066, 0.063641, 0.109246, 0.117771, 0.104649, 0.110527, 0.112943, 0.113393]"
Cc1c(Br)c(O)c(Br)c(O)c1C(=O)O,"[-0.380058, 0.160062, -0.094909, -0.078535, 0.28085, -0.4557, -0.186953, -0.045354, 0.305715, -0.451905, -0.252059, 0.698494, -0.555726, -0.552492, 0.129603, 0.130179, 0.135141, 0.399113, 0.388829, 0.425704]"
Cc1cc(-n2nc(-c3ccncc3)nc2C(C)CN2CCCC2)ccn1,"[-0.406177, 0.338069, -0.268392, 0.207815, 0.057645, -0.342877, 0.276307, 0.074088, -0.168778, 0.095423, -0.353835, 0.093726, -0.16718, -0.468955, 0.274513, -0.02306, -0.348504, -0.053011, -0.204272, -0.027122, -0.143477, -0.141426, -0.02819, -0.235571, 0.118605, -0.399069, 0.131048, 0.130775, 0.132576, 0.14141, 0.122743, 0.087448, 0.090021, 0.125168, 0.070884, 0.111234, 0.108279, 0.119718, 0.075532, 0.055384, 0.052433, 0.069432, 0.072059, 0.067769, 0.07025, 0.068208, 0.049766, 0.071005, 0.131184, 0.089378]"
COc1ccccc1CCNC(=O)CNC1CC=CC1,"[-0.130538, -0.198561, 0.202911, -0.240422, -0.082761, -0.136564, -0.137878, -0.002747, -0.191575, 0.027031, -0.43746, 0.547232, -0.577205, -0.118753, -0.443887, 0.169993, -0.191088, -0.125187, -0.125827, -0.168677, 0.107898, 0.095144, 0.096782, 0.117856, 0.105555, 0.103321, 0.098526, 0.092008, 0.083114, 0.076599, 0.064204, 0.309211, 0.113991, 0.063467, 0.250003, 0.04984, 0.081618, 0.080356, 0.099136, 0.103482, 0.08539, 0.084462]"
COc1cc(OC)c(C2CNC(=O)N2C)cc1OC,"[-0.129885, -0.184925, 0.17943, -0.369071, 0.22456, -0.202546, -0.125979, -0.086901, 0.090418, -0.007969, -0.474365, 0.621717, -0.630055, -0.216108, -0.198275, -0.212374, 0.113086, -0.234146, -0.130526, 0.111108, 0.099917, 0.09825, 0.121869, 0.097564, 0.109135, 0.097223, 0.056788, 0.073128, 0.073363, 0.32455, 0.105034, 0.092089, 0.115253, 0.128297, 0.085155, 0.08304, 0.102151]"
COC(=O)c1nn(S(=O)(=O)c2ccccc2)cc1Br,"[-0.121901, -0.243362, 0.572262, -0.513079, 0.000301, -0.237417, -0.030307, 1.112869, -0.50672, -0.533277, -0.121996, -0.05256, -0.084676, -0.045044, -0.088409, -0.064256, -0.076411, -0.009864, -0.057473, 0.108341, 0.108102, 0.111599, 0.121386, 0.124805, 0.115799, 0.121927, 0.127507, 0.161856]"
O1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1n1ncc2c1nccc2N=[N+]=[N-],"[-0.324546, 0.087705, 0.051288, -0.541568, 0.134385, -0.555283, 0.122347, -0.551612, 0.215096, -0.009161, -0.247303, -0.016753, -0.141128, 0.261413, -0.402808, 0.143141, -0.286469, 0.229674, -0.265091, 0.403503, -0.194703, 0.06515, 0.043776, 0.080569, 0.366545, 0.067881, 0.376966, 0.054887, 0.391829, 0.081529, 0.128953, 0.090813, 0.138976]"
S=C1N(NC(=S)N)C(=S)C(c2ccc(C)cc2)(C)N1,"[-0.484324, 0.338159, 0.000254, -0.301983, 0.465294, -0.506929, -0.622, 0.164106, -0.298177, 0.234534, 0.003706, -0.118617, -0.161064, 0.164046, -0.377744, -0.158002, -0.119911, -0.397125, -0.374306, 0.299162, 0.369915, 0.349982, 0.104484, 0.112169, 0.120917, 0.11915, 0.118315, 0.113115, 0.105352, 0.133315, 0.129767, 0.13499, 0.339451]"
Cc1cn2nc(N(C)CC3CCCN3c3cccnn3)sc2n1,"[-0.376152, 0.236624, -0.245673, 0.156103, -0.361743, 0.237081, -0.100727, -0.208835, -0.088509, 0.118677, -0.192128, -0.137313, -0.025053, -0.233462, 0.295985, -0.176176, -0.072197, 0.012909, -0.191655, -0.229018, -0.017385, 0.175735, -0.495555, 0.130343, 0.117185, 0.117442, 0.150679, 0.118531, 0.110443, 0.10981, 0.08843, 0.076847, 0.060075, 0.083768, 0.088347, 0.079187, 0.080858, 0.067567, 0.081603, 0.130313, 0.12379, 0.103248]"
O=C(O)C1CC2C(c3cccnc3)=CCC1N2C(=O)c1ccccc1,"[-0.564972, 0.674488, -0.534859, -0.153792, -0.191767, 0.10055, -0.02032, 0.028308, -0.092127, -0.142216, 0.085533, -0.340613, 0.046957, -0.12655, -0.183881, 0.108269, -0.23483, 0.486636, -0.544549, -0.026245, -0.114819, -0.092885, -0.095948, -0.090576, -0.121159, 0.421827, 0.121597, 0.09181, 0.097387, 0.081701, 0.113365, 0.118871, 0.083516, 0.088555, 0.106332, 0.09186, 0.105026, 0.068295, 0.114077, 0.108647, 0.105562, 0.10787, 0.115069]"
CN1CC2(CCN(S(C)(=O)=O)CC2)c2cccc(F)c21,"[-0.22566, -0.127829, -0.085966, 0.115097, -0.207342, -0.013667, -0.31524, 1.18573, -0.533208, -0.594536, -0.596763, 0.003187, -0.193755, -0.014622, -0.153263, -0.098336, -0.235043, 0.211277, -0.149453, 0.01182, 0.084446, 0.10798, 0.102195, 0.070275, 0.084413, 0.096021, 0.077251, 0.092907, 0.079127, 0.177856, 0.193729, 0.180081, 0.052672, 0.080154, 0.089194, 0.105517, 0.096759, 0.107397, 0.139596]"
Cc1[nH]c2c(=O)[nH]cnc2c1[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O,"[-0.390311, 0.236537, -0.293949, -0.068908, 0.489978, -0.602706, -0.372845, 0.233914, -0.423035, 0.134437, -0.176587, 0.096666, -0.479909, 0.03933, 0.066359, -0.541004, 0.140445, -0.555871, 0.172764, -0.548151, 0.12423, 0.132464, 0.130601, 0.334034, 0.33508, 0.094522, 0.060453, 0.256997, 0.037341, 0.069163, 0.043209, 0.371079, 0.038858, 0.393731, 0.052289, 0.368796]"
O=C1NC(=O)[C@H](c2ccccc2C(F)(F)F)N2CCC[C@@H]12,"[-0.534855, 0.565388, -0.469699, 0.563023, -0.538645, -0.064569, 0.063257, -0.12737, -0.056576, -0.084971, -0.085868, -0.175901, 0.761164, -0.248393, -0.25371, -0.251774, -0.225046, -0.015679, -0.12968, -0.14791, -0.024093, 0.359125, 0.101121, 0.107737, 0.118218, 0.123499, 0.125099, 0.05336, 0.072227, 0.082792, 0.08417, 0.091967, 0.086134, 0.076457]"
COC(=O)C(C)(NC(=O)OC(C)(C)C)C(F)(F)F,"[-0.124984, -0.234204, 0.548504, -0.484991, 0.043078, -0.400414, -0.499998, 0.746116, -0.558432, -0.376273, 0.45394, -0.436709, -0.422946, -0.43393, 0.702372, -0.229271, -0.24223, -0.248987, 0.112693, 0.109925, 0.118946, 0.141441, 0.135106, 0.146511, 0.320131, 0.125802, 0.12321, 0.127024, 0.121529, 0.121995, 0.122508, 0.1245, 0.12539, 0.122651]"
O=C1N(c2cc3c(cc2)OCO3)C(=O)C2C3(C)OC(C)(C=C3)C12,"[-0.484113, 0.531784, -0.266001, 0.188777, -0.272978, 0.166975, 0.150149, -0.186078, -0.182106, -0.25229, 0.220551, -0.250132, 0.528432, -0.482657, -0.223571, 0.349486, -0.412788, -0.369915, 0.346738, -0.414043, -0.192378, -0.193892, -0.222741, 0.156734, 0.139798, 0.124863, 0.076284, 0.075239, 0.133944, 0.134209, 0.129698, 0.132191, 0.132845, 0.135263, 0.13034, 0.14492, 0.143194, 0.133269]"
C=C(c1ccccc1)c1nnc([C@@H](N)CCCC)o1,"[-0.290776, 0.010671, 0.066364, -0.141804, -0.097239, -0.105164, -0.092494, -0.143795, 0.332173, -0.314387, -0.32239, 0.342489, 0.120369, -0.717955, -0.200007, -0.117807, -0.073674, -0.331575, -0.209939, 0.149663, 0.154755, 0.112665, 0.112729, 0.111377, 0.110572, 0.113001, 0.089833, 0.296422, 0.307003, 0.09192, 0.08603, 0.068636, 0.070858, 0.0627, 0.065455, 0.101278, 0.097358, 0.084684]"
COC(=O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)c(Cl)c2)o1,"[-0.128811, -0.224968, 0.543233, -0.483308, 0.133799, -0.332139, 0.479604, -0.504638, 0.003874, -0.200898, 0.554254, -0.500551, -0.425237, 0.266341, -0.18095, -0.119355, 0.068399, -0.112629, 0.110297, -0.10528, -0.260991, -0.132176, 0.111598, 0.119153, 0.11317, 0.194633, 0.127339, 0.14988, 0.319603, 0.135661, 0.134351, 0.146742]"
Nc1ncnc(Sc2cccc3cccnc23)c1N,"[-0.661576, 0.375937, -0.478222, 0.236212, -0.405987, 0.132095, -0.114227, 0.012861, -0.108156, -0.088964, -0.126712, 0.033914, -0.082501, -0.153282, 0.112797, -0.340786, 0.165073, 0.087599, -0.616559, 0.324726, 0.326846, 0.077531, 0.1172, 0.115097, 0.112468, 0.115875, 0.120823, 0.086213, 0.312616, 0.311091]"
Cn1nc(Sc2ccc3c(c2)OCCO3)c(=O)n(C)c1=O,"[-0.236553, 0.039517, -0.193942, 0.009787, -0.067829, 0.058866, -0.134281, -0.181583, 0.150956, 0.144316, -0.220627, -0.234259, 0.009716, 0.016737, -0.237102, 0.460966, -0.486758, -0.171318, -0.200992, 0.530453, -0.55345, 0.132272, 0.119158, 0.125188, 0.116099, 0.136055, 0.141159, 0.078151, 0.098715, 0.07899, 0.095934, 0.127867, 0.120562, 0.127233]"
CC(=O)Nc1ccc(-c2oc(N)c(C#N)c2C)cc1,"[-0.4801, 0.643173, -0.605712, -0.452502, 0.225464, -0.182654, -0.117682, 0.026773, 0.065382, -0.22231, 0.454944, -0.64816, -0.268355, 0.317073, -0.498415, 0.041955, -0.339608, -0.114091, -0.188582, 0.155904, 0.155048, 0.140574, 0.322695, 0.123231, 0.110441, 0.364499, 0.360489, 0.127353, 0.123793, 0.122281, 0.111141, 0.125957]"
O=C1O[C@@H](CO)[C@H]2N1c1c(cc(-c3cnc([C@@H](O)C)cc3)cc1)OC2,"[-0.540619, 0.667228, -0.330125, 0.125422, 0.043571, -0.531701, 0.027724, -0.240789, 0.080031, 0.176184, -0.247347, 0.069773, 0.010126, 0.054579, -0.377688, 0.194096, 0.239542, -0.577885, -0.411791, -0.172067, -0.079745, -0.158915, -0.153453, -0.233343, -0.001466, 0.0758, 0.069602, 0.083233, 0.3746, 0.083437, 0.136182, 0.087479, 0.039525, 0.386565, 0.125836, 0.120969, 0.117835, 0.123007, 0.112408, 0.113248, 0.133344, 0.081212, 0.104373]"
O=C1N=C(O)C(c2cccs2)(c2cccs2)N1,"[-0.566382, 0.708363, -0.590141, 0.481501, -0.443791, 0.142676, -0.047412, -0.151289, -0.114898, -0.186682, 0.082854, -0.059088, -0.149233, -0.107941, -0.184104, 0.085053, -0.503391, 0.441143, 0.133656, 0.128156, 0.153631, 0.128803, 0.127509, 0.15523, 0.335778]"
CC1(C)C(C)(C(=O)O)C12CCC2C(=O)NCc1ccco1,"[-0.376745, 0.164574, -0.385112, -0.072655, -0.347001, 0.654752, -0.566651, -0.543649, 0.047514, -0.170375, -0.143206, -0.137164, 0.550651, -0.557811, -0.427318, -0.03899, 0.183503, -0.239233, -0.202072, 0.012055, -0.171113, 0.097216, 0.116962, 0.112356, 0.119225, 0.116268, 0.114052, 0.113603, 0.106495, 0.119056, 0.414467, 0.087889, 0.086839, 0.083538, 0.088354, 0.084768, 0.286763, 0.112971, 0.091401, 0.152352, 0.143783, 0.117689]"
COP(=O)(OC)C(Nc1ccc(C(=O)O)cc1)c1ccccc1,"[-0.087733, -0.388018, 1.178388, -0.750128, -0.396716, -0.092897, -0.149794, -0.363408, 0.276717, -0.224011, -0.056437, -0.141362, 0.645287, -0.612348, -0.568196, -0.06452, -0.220357, 0.056594, -0.140954, -0.086592, -0.110007, -0.09127, -0.13953, 0.110616, 0.091893, 0.107885, 0.110274, 0.10709, 0.106273, 0.119419, 0.294818, 0.119928, 0.115352, 0.439248, 0.11134, 0.133085, 0.11185, 0.108298, 0.111257, 0.110632, 0.118036]"
Cc1cnn(C)c1C(=O)N(CCN(C)C)c1nc2ccccc2s1,"[-0.344741, 0.040966, -0.088776, -0.332417, 0.209771, -0.246428, -0.113908, 0.516249, -0.502702, -0.224974, -0.036124, -0.055817, -0.132735, -0.228535, -0.227004, 0.262458, -0.373206, 0.17988, -0.147611, -0.096205, -0.091687, -0.127174, -0.010783, -0.006359, 0.122179, 0.116178, 0.113441, 0.128716, 0.106967, 0.120445, 0.135358, 0.09729, 0.080359, 0.081952, 0.05697, 0.100017, 0.09854, 0.076204, 0.077967, 0.100536, 0.094774, 0.12792, 0.109229, 0.110896, 0.121923]"
CC(C)(C)OC(=O)N1CC(NS(=O)(=O)c2cncc(F)c2)C1,"[-0.423247, 0.451706, -0.437643, -0.437815, -0.360224, 0.675719, -0.584795, -0.252166, -0.071288, 0.160861, -0.570727, 1.167444, -0.570196, -0.55489, -0.123741, 0.0786, -0.275811, -0.015567, 0.267568, -0.142745, -0.165241, -0.088085, 0.120005, 0.121965, 0.120916, 0.127941, 0.121987, 0.126933, 0.120451, 0.124575, 0.126313, 0.089859, 0.092959, 0.076208, 0.322177, 0.107538, 0.125489, 0.159646, 0.096001, 0.091316]"
CNCC(O)CN(c1ccccc1)c1ccccc1,"[-0.181145, -0.388663, -0.055237, 0.191898, -0.556666, -0.107999, -0.201015, 0.190169, -0.210409, -0.078497, -0.147147, -0.079101, -0.19572, 0.172786, -0.182085, -0.077784, -0.116963, -0.077076, -0.182201, 0.091638, 0.067271, 0.093379, 0.24121, 0.072306, 0.077378, 0.02679, 0.34615, 0.086286, 0.09351, 0.105922, 0.104075, 0.101803, 0.104173, 0.113472, 0.126, 0.104604, 0.103437, 0.10546, 0.117992]"
COC(COc1cccc(Br)c1)OC,"[-0.129912, -0.293396, 0.321701, -0.022044, -0.241089, 0.287445, -0.222827, -0.050139, -0.190587, 0.14609, -0.138434, -0.291843, -0.305815, -0.127722, 0.077647, 0.087677, 0.105154, 0.033258, 0.085948, 0.091337, 0.132371, 0.112736, 0.124268, 0.135913, 0.080956, 0.086341, 0.104963]"
O=C(OC)N1N(C(=O)OC)[C@@](c2ccccc2)(CC(C)C)C1=O,"[-0.522974, 0.677258, -0.262575, -0.121496, -0.207603, -0.223115, 0.656106, -0.528769, -0.255191, -0.12302, 0.087066, 0.045394, -0.129618, -0.083406, -0.101058, -0.085187, -0.134139, -0.231753, 0.136917, -0.361467, -0.367765, 0.475289, -0.409879, 0.116014, 0.105997, 0.108195, 0.106394, 0.114276, 0.109688, 0.109224, 0.104697, 0.10586, 0.105552, 0.111139, 0.105481, 0.097299, 0.044277, 0.10451, 0.107839, 0.106959, 0.095417, 0.105896, 0.106269]"
Cc1cccc(C)c1C(N)c1nnc(C(O)CO)o1,"[-0.375877, 0.127175, -0.174207, -0.086104, -0.171112, 0.120389, -0.377828, -0.078717, 0.10354, -0.677093, 0.312047, -0.300963, -0.30376, 0.292794, 0.125012, -0.537329, 0.037431, -0.535492, -0.215184, 0.119065, 0.119199, 0.123521, 0.10734, 0.10222, 0.109189, 0.125829, 0.112994, 0.121999, 0.083593, 0.295197, 0.291217, 0.098522, 0.382934, 0.085222, 0.062386, 0.374848]"
CC1CC(CN)(CO)CC(C)N1Cc1ccccc1,"[-0.379054, 0.175408, -0.23447, 0.093312, 0.01458, -0.673086, 0.065319, -0.544434, -0.241673, 0.179845, -0.384068, -0.250876, -0.080222, 0.086055, -0.157726, -0.096279, -0.112489, -0.099387, -0.135364, 0.09855, 0.104375, 0.106234, 0.039932, 0.074399, 0.084618, 0.058337, 0.041398, 0.28117, 0.287456, 0.062527, 0.03559, 0.343654, 0.085921, 0.076574, 0.039682, 0.107679, 0.102446, 0.106075, 0.077906, 0.054832, 0.102858, 0.100311, 0.098745, 0.102367, 0.100972]"
Clc1c2c(cc(N)cc2)c(=O)oc1OCCOCCOC,"[-0.080836, -0.153212, 0.059737, -0.103315, -0.212609, 0.288705, -0.677814, -0.170762, -0.123266, 0.57141, -0.514882, -0.270455, 0.372395, -0.243235, 0.042197, 0.032669, -0.286864, 0.014883, 0.033008, -0.262721, -0.134138, 0.129324, 0.326122, 0.328827, 0.127224, 0.109238, 0.086523, 0.085714, 0.062022, 0.064622, 0.052737, 0.06042, 0.071872, 0.056863, 0.079717, 0.076851, 0.101031]"
CS(=O)(=O)Nc1cccc(O)c1NS(C)(=O)=O,"[-0.540109, 1.279517, -0.577286, -0.588857, -0.533322, 0.215256, -0.255918, -0.035855, -0.289928, 0.270714, -0.486957, 0.009307, -0.550303, 1.274558, -0.533678, -0.625464, -0.585249, 0.198727, 0.191569, 0.189964, 0.303925, 0.121235, 0.110858, 0.126817, 0.409791, 0.329768, 0.190098, 0.187215, 0.193605]"
N#CC1CN(C(=O)c2ccc(Oc3ccccc3)o2)CCN1C1CC1,"[-0.491705, 0.296181, 0.074807, -0.078164, -0.122136, 0.426056, -0.603244, 0.044318, -0.142606, -0.333364, 0.419013, -0.252721, 0.254342, -0.195086, -0.063182, -0.111082, -0.070674, -0.201452, -0.208276, -0.058035, -0.054397, -0.234105, 0.075619, -0.256874, -0.253505, 0.11013, 0.092617, 0.118479, 0.154927, 0.179065, 0.139374, 0.109064, 0.112645, 0.114196, 0.144162, 0.082718, 0.06419, 0.077876, 0.091768, 0.064082, 0.11843, 0.122545, 0.119311, 0.124691]"
O=C1NC(=O)N(c2ccccc2F)C(=O)C1C(=O)NC1CCCCC1,"[-0.519201, 0.60638, -0.485671, 0.666144, -0.528284, -0.26435, 0.066665, -0.131459, -0.107322, -0.060929, -0.218342, 0.235233, -0.134886, 0.554155, -0.466341, -0.377195, 0.568412, -0.53018, -0.444642, 0.176341, -0.184138, -0.122537, -0.128075, -0.117574, -0.189031, 0.355002, 0.13523, 0.112712, 0.113734, 0.143078, 0.18117, 0.295523, 0.063617, 0.080839, 0.080699, 0.069751, 0.070921, 0.067414, 0.066307, 0.06979, 0.068106, 0.081807, 0.081127]"
[O-][N+](=O)c1c(NC)ccc(-c2c(N)nc(N)nc2CC)c1,"[-0.429167, 0.586042, -0.419155, -0.064161, 0.227602, -0.298354, -0.170045, -0.208327, -0.083732, 0.074076, -0.272317, 0.461489, -0.65986, -0.604938, 0.608653, -0.692032, -0.544272, 0.288237, -0.133629, -0.315055, -0.163244, 0.288529, 0.097533, 0.095772, 0.118881, 0.119276, 0.12004, 0.331047, 0.343047, 0.346533, 0.347928, 0.087078, 0.088234, 0.100747, 0.097455, 0.099871, 0.130217]"
CCOC(=O)c1cnn2c1nnc1c(OC)cc(OC)cc21,"[-0.365611, 0.124597, -0.298921, 0.602321, -0.53552, -0.238518, 0.029721, -0.274769, 0.107785, 0.218644, -0.198535, -0.115917, -0.035525, 0.273997, -0.178195, -0.132307, -0.38479, 0.336849, -0.181714, -0.136472, -0.335398, 0.160192, 0.116233, 0.113994, 0.114347, 0.064757, 0.065067, 0.13607, 0.106113, 0.106241, 0.119998, 0.133503, 0.117744, 0.106197, 0.105607, 0.152217]"
O=C1C=C2[C@](C)([C@H]3O[C@@]13C(=O)C)[C@@H](C)CC[C@H]2O,"[-0.448916, 0.43645, -0.282203, 0.071525, 0.070729, -0.37367, 0.067409, -0.270115, -0.005138, 0.504164, -0.468222, -0.471665, 0.031177, -0.365678, -0.1491, -0.21057, 0.223264, -0.561347, 0.141823, 0.119518, 0.125947, 0.121482, 0.096198, 0.146418, 0.162093, 0.140694, 0.060952, 0.115718, 0.109312, 0.108484, 0.079258, 0.077321, 0.087776, 0.084136, 0.048552, 0.376224]"
O=C(Cc1ccccc1)Nc1cccc(C(=O)/C=C(\O)C(=O)O)c1,"[-0.599803, 0.594534, -0.306776, 0.121421, -0.150679, -0.081808, -0.100975, -0.085104, -0.156519, -0.45694, 0.221419, -0.156979, -0.080939, -0.097857, -0.014887, 0.460565, -0.49463, -0.420428, 0.281673, -0.429954, 0.624378, -0.515948, -0.529909, -0.172245, 0.118991, 0.133522, 0.104964, 0.103331, 0.101866, 0.101455, 0.111974, 0.318491, 0.127228, 0.112364, 0.116367, 0.150391, 0.393464, 0.439195, 0.114785]"
O=C(O)CCc1cccn(CC2CCCO2)c1=O,"[-0.591434, 0.706954, -0.549818, -0.281158, -0.125173, -0.053427, -0.080825, -0.212709, 0.020486, -0.065942, -0.116311, 0.197785, -0.192602, -0.151188, 0.073569, -0.331376, 0.432707, -0.571854, 0.426712, 0.127162, 0.125918, 0.086776, 0.090598, 0.120239, 0.125745, 0.111706, 0.110023, 0.093372, 0.035939, 0.094553, 0.082331, 0.08189, 0.078739, 0.059267, 0.041347]"
s1c2c(cccc2)cc1C(N(O)C(=O)NC(=O)N)C,"[-0.014709, 0.009828, 0.068064, -0.141405, -0.110382, -0.10234, -0.13604, -0.230956, -0.002326, 0.133762, -0.108586, -0.43511, 0.630585, -0.514807, -0.539935, 0.775537, -0.596249, -0.764024, -0.384733, 0.116195, 0.104958, 0.10766, 0.119611, 0.141839, 0.075752, 0.372621, 0.325786, 0.356205, 0.366929, 0.128256, 0.126111, 0.121904]"
CC(C)n1c(=O)n(C(=O)CC2CC3CCC(C2)N3C)c2ccccc12,"[-0.397629, 0.24634, -0.395541, -0.199963, 0.57744, -0.545205, -0.2758, 0.5901, -0.482366, -0.317574, 0.065622, -0.204213, 0.119713, -0.184613, -0.189189, 0.136069, -0.211741, -0.227302, -0.226745, 0.113339, -0.166418, -0.116551, -0.098416, -0.19145, 0.098229, 0.114344, 0.120339, 0.123337, 0.056005, 0.115338, 0.119015, 0.122456, 0.128361, 0.123102, 0.043045, 0.075461, 0.075683, 0.04995, 0.068345, 0.075308, 0.074989, 0.066778, 0.047252, 0.07204, 0.078932, 0.09617, 0.09495, 0.075919, 0.130205, 0.107621, 0.106389, 0.122531]"
CC(C)CCNC(=O)[C@H](S)[C@H](N)Cc1ccccc1,"[-0.370885, 0.133501, -0.366762, -0.189823, 0.030406, -0.409979, 0.548439, -0.581651, -0.141283, -0.224646, 0.200481, -0.719223, -0.224037, 0.11014, -0.163039, -0.091251, -0.115328, -0.088099, -0.152365, 0.103831, 0.105794, 0.104042, 0.042282, 0.10565, 0.104253, 0.101864, 0.080327, 0.076317, 0.065691, 0.045563, 0.300441, 0.097527, 0.135037, 0.052875, 0.298488, 0.282197, 0.092066, 0.097763, 0.103774, 0.101529, 0.103842, 0.104887, 0.109362]"
Cn1cc(-c2cnn3c(N)c(Cl)c(C4CCCNC4)nc23)cn1,"[-0.255436, 0.224658, -0.166816, -0.015203, -0.125833, -0.010318, -0.335167, 0.034634, 0.355832, -0.62173, -0.148409, -0.057944, 0.21379, -0.038595, -0.147487, -0.138337, 0.019274, -0.434091, -0.009244, -0.421158, 0.241227, -0.058288, -0.350838, 0.131537, 0.114655, 0.124396, 0.136296, 0.126488, 0.354901, 0.353401, 0.076247, 0.064304, 0.079312, 0.069842, 0.070276, 0.026242, 0.058557, 0.24955, 0.051049, 0.042629, 0.115794]"
CC(C)CC(N)C(=O)N1CCCC1P(=O)(O)O,"[-0.364681, 0.129505, -0.367205, -0.212984, 0.094893, -0.699585, 0.454894, -0.596116, -0.177363, -0.012832, -0.134367, -0.127973, -0.135319, 1.31471, -0.806678, -0.690156, -0.679154, 0.102603, 0.101712, 0.105784, 0.042922, 0.098015, 0.105335, 0.107287, 0.091269, 0.076829, 0.069691, 0.282429, 0.288997, 0.077509, 0.06768, 0.082579, 0.092981, 0.097952, 0.096069, 0.11356, 0.45671, 0.452495]"
S1C(c2cnn(C)c2)c2c(n(-c3ncccn3)nc2C)NC(=O)C1,"[-0.110126, 0.024952, -0.038196, -0.064664, -0.3335, 0.228327, -0.254017, -0.159156, -0.191065, 0.243351, -0.012134, 0.46923, -0.413151, 0.168017, -0.222102, 0.167112, -0.40781, -0.348604, 0.238753, -0.382065, -0.439247, 0.600407, -0.544347, -0.296925, 0.087862, 0.126248, 0.117791, 0.134556, 0.119496, 0.145303, 0.100754, 0.139228, 0.099911, 0.141603, 0.133276, 0.126738, 0.300178, 0.147648, 0.156368]"
COC(C(=O)Nc1ccon1)(c1ccccc1)c1ccccc1,"[-0.127655, -0.250959, 0.089317, 0.502737, -0.464712, -0.419024, 0.356352, -0.333909, 0.071686, -0.044623, -0.3021, 0.013735, -0.116165, -0.09007, -0.100669, -0.084098, -0.141664, 0.006246, -0.124674, -0.088112, -0.095684, -0.09372, -0.11794, 0.108268, 0.081412, 0.082731, 0.302498, 0.171741, 0.133422, 0.11594, 0.107821, 0.105273, 0.103759, 0.101028, 0.117482, 0.107911, 0.106233, 0.107531, 0.102654]"
Brc1ccc2c(c1)CN(C1=NCCN1)C2,"[-0.144664, 0.113203, -0.148941, -0.118221, 0.044098, 0.064098, -0.19267, -0.054094, -0.210457, 0.44792, -0.552653, 0.018324, 0.003039, -0.467444, -0.053454, 0.123887, 0.120252, 0.132837, 0.089017, 0.079202, 0.067314, 0.063047, 0.068203, 0.056965, 0.28198, 0.081172, 0.08804]"
O=C1c2c(cccc2)C2=C(C[C@H]3[C@@H](O2)C=CC3)C1=O,"[-0.405338, 0.34016, -0.05985, -0.01047, -0.112278, -0.06404, -0.093119, -0.075743, 0.226798, -0.184332, -0.151551, -0.024007, 0.194018, -0.211225, -0.208681, -0.080367, -0.157763, 0.32437, -0.436625, 0.115956, 0.110586, 0.11326, 0.117904, 0.090379, 0.099831, 0.067811, 0.053132, 0.129113, 0.111067, 0.088108, 0.092896]"
COCCn1cncc1Cn1sc2ccccc2c1=O,"[-0.133239, -0.253267, 0.033124, -0.069336, -0.026068, 0.074049, -0.410431, -0.085695, 0.042864, -0.053988, -0.204168, 0.057548, 0.03759, -0.134963, -0.061658, -0.113056, -0.066997, -0.094232, 0.46894, -0.525928, 0.102806, 0.081842, 0.081219, 0.057779, 0.061798, 0.105444, 0.084634, 0.118875, 0.129823, 0.097863, 0.124048, 0.12394, 0.113886, 0.112404, 0.122549]"
CN(C)c1c(-c2ccccc2)nc2ccc(F)cc2c1C(=O)O,"[-0.222616, -0.12299, -0.223458, 0.080758, 0.163735, 0.041019, -0.128463, -0.090745, -0.101714, -0.093182, -0.128151, -0.382244, 0.182317, -0.117128, -0.208314, 0.308831, -0.158664, -0.277718, 0.051341, -0.129534, 0.668703, -0.531955, -0.536388, 0.099198, 0.109149, 0.080364, 0.107073, 0.106176, 0.079394, 0.112087, 0.106224, 0.10453, 0.106541, 0.108993, 0.126641, 0.145346, 0.141095, 0.42375]"
COc1ccccc1C(CN)S(=O)(=O)c1cccs1,"[-0.12814, -0.206348, 0.222339, -0.238843, -0.070024, -0.136198, -0.121266, -0.050386, -0.194201, 0.065007, -0.699912, 1.076767, -0.601813, -0.606096, -0.223275, -0.069302, -0.1041, -0.15408, 0.153038, 0.097658, 0.111314, 0.103756, 0.128359, 0.110909, 0.107549, 0.113588, 0.122973, 0.071365, 0.090531, 0.294242, 0.28462, 0.140219, 0.13777, 0.17198]"
O=C(O)C(Br)(Br)Br,"[-0.481339, 0.625827, -0.516743, 0.059764, -0.042974, -0.051115, -0.039533, 0.446114]"
COc1ccc2c(C)nc(Nc3nc(C)c(C)c(=O)[nH]3)nc2c1,"[-0.136633, -0.200515, 0.291738, -0.235616, -0.063073, -0.127434, 0.351852, -0.410572, -0.468074, 0.547655, -0.430785, 0.552618, -0.521519, 0.310711, -0.389508, -0.153473, -0.32866, 0.528333, -0.59193, -0.450132, -0.530368, 0.274256, -0.315176, 0.100596, 0.100706, 0.113422, 0.121517, 0.107443, 0.136516, 0.136128, 0.139041, 0.328779, 0.132397, 0.131201, 0.12821, 0.111715, 0.110319, 0.120044, 0.331076, 0.147195]"
CCCc1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O,"[-0.32878, -0.066462, -0.148893, -0.04705, -0.08598, -0.291592, 0.266586, -0.197597, -0.131561, -0.324192, 0.549733, -0.555685, -0.39508, -0.035965, 0.099798, -0.168418, -0.140236, -0.031214, -0.239863, 0.022259, -0.361201, 0.303183, -0.484783, 0.100143, 0.096779, 0.095345, 0.066206, 0.059686, 0.080707, 0.076416, 0.109506, 0.116963, 0.111263, 0.101146, 0.102427, 0.281023, 0.073453, 0.082319, 0.046681, 0.077765, 0.072283, 0.070423, 0.07318, 0.045797, 0.066412, 0.058677, 0.034643, 0.110074, 0.103616, 0.103239, 0.376822]"
CCOC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1,"[-0.366464, 0.114336, -0.337303, 0.359664, -0.268201, 0.091963, -0.152598, -0.108193, -0.110196, -0.126086, -0.038573, 0.29375, -0.252999, -0.017767, -0.220127, -0.073442, 0.086569, -0.134617, -0.099463, -0.110112, -0.095625, -0.158338, -0.008676, -0.227034, -0.376501, 0.116003, 0.113822, 0.111457, 0.048136, 0.04522, 0.024075, 0.105749, 0.110084, 0.107438, 0.102258, 0.104474, 0.095603, 0.087139, 0.098358, 0.072042, 0.056217, 0.051948, 0.075823, 0.102764, 0.102852, 0.099259, 0.101282, 0.103235, 0.059014, 0.040745, 0.098252, 0.102786]"
CC(C)(C)OC(=O)N1CCc2noc(C(=O)O)c21,"[-0.438668, 0.453768, -0.43679, -0.424492, -0.355474, 0.67636, -0.549468, -0.182868, 0.003611, -0.185713, 0.161489, -0.236528, -0.054189, -0.039168, 0.642799, -0.546206, -0.518314, 0.049779, 0.129257, 0.12488, 0.12953, 0.12855, 0.127174, 0.123696, 0.122997, 0.123025, 0.124502, 0.087442, 0.087085, 0.124819, 0.123724, 0.423391]"
ClC(c1ccccc1)C(O)C1OC(=O)C=CC1,"[-0.183755, 0.03008, 0.059588, -0.116859, -0.09864, -0.097059, -0.098769, -0.149002, 0.142368, -0.52692, 0.12849, -0.32507, 0.636374, -0.539174, -0.300769, 0.035427, -0.219334, 0.090257, 0.10974, 0.106848, 0.100853, 0.103815, 0.109476, 0.063569, 0.383753, 0.055753, 0.151268, 0.116447, 0.119334, 0.111911]"
O=C1N(C)[C@@]2(O[C@@H]2c2ccccc2)C(=O)Nc2c1cccc2,"[-0.53154, 0.495989, -0.175416, -0.208366, 0.167598, -0.30323, 0.062089, 0.055314, -0.127131, -0.09116, -0.100232, -0.091764, -0.138205, 0.490344, -0.529659, -0.407456, 0.22428, -0.127359, -0.079352, -0.112261, -0.059834, -0.194715, 0.122554, 0.103978, 0.118466, 0.102759, 0.111055, 0.107761, 0.105835, 0.10752, 0.11078, 0.323837, 0.118384, 0.110259, 0.110816, 0.128063]"
[S+](O)(c1nc2c(n1C)cccc2)Cc1ncccc1,"[0.688312, -0.506835, 0.096658, -0.411764, 0.159042, 0.088497, 0.037382, -0.232078, -0.176048, -0.068602, -0.095074, -0.141803, -0.322262, 0.273193, -0.365056, 0.115085, -0.132285, -0.006671, -0.173491, 0.404733, 0.140368, 0.129098, 0.132359, 0.128339, 0.120067, 0.118074, 0.131466, 0.178874, 0.180201, 0.104749, 0.136257, 0.125192, 0.144023]"
CCC(O)(CNC1CC1)c1ccc(OC)c(OC)c1,"[-0.319999, -0.16558, 0.292802, -0.576639, -0.058505, -0.404814, 0.124243, -0.259576, -0.263246, -0.002881, -0.14488, -0.225679, 0.139645, -0.188231, -0.133858, 0.149809, -0.205077, -0.128537, -0.244385, 0.096992, 0.098582, 0.101653, 0.075302, 0.081983, 0.37346, 0.073697, 0.054293, 0.239741, 0.043946, 0.117247, 0.108045, 0.107766, 0.116557, 0.105877, 0.120083, 0.097379, 0.108051, 0.096138, 0.094188, 0.088922, 0.091468, 0.124017]"
CS(=O)(=O)Cc1ccc(C(=O)O)cc1N=C(N)N,"[-0.534183, 1.199436, -0.647169, -0.635875, -0.341803, 0.046641, -0.122878, -0.129336, -0.072812, 0.663467, -0.56305, -0.552536, -0.216119, 0.22516, -0.605851, 0.650063, -0.732814, -0.724324, 0.190507, 0.196699, 0.189197, 0.146494, 0.159896, 0.118296, 0.121851, 0.433087, 0.134517, 0.343143, 0.351353, 0.360616, 0.348325]"
NCc1ccc(F)c(S(=O)(=O)Nc2ccccn2)c1,"[-0.675961, 0.026566, 0.056409, -0.085841, -0.214143, 0.307765, -0.13997, -0.245876, 1.189162, -0.553272, -0.540564, -0.58094, 0.39477, -0.231159, -0.014962, -0.174888, 0.110421, -0.41329, -0.099452, 0.277228, 0.266427, 0.07562, 0.072004, 0.118829, 0.148549, 0.337437, 0.142265, 0.115566, 0.119649, 0.088131, 0.123519]"
Nn1ncc2ccc(I)cc12,"[-0.571542, 0.20165, -0.328245, -0.017329, -0.027564, -0.089217, -0.151165, 0.080813, -0.101936, -0.199803, 0.101733, 0.301496, 0.298357, 0.12928, 0.120786, 0.119523, 0.133165]"
COC(=O)C1CC=CCC1C(=O)c1cn(C)c2ccccc12,"[-0.128334, -0.249608, 0.589578, -0.539196, -0.118828, -0.137994, -0.106873, -0.130424, -0.132708, -0.103682, 0.431466, -0.464518, -0.191415, -0.039699, 0.028953, -0.222653, 0.100598, -0.1894, -0.102258, -0.120034, -0.122217, 0.005949, 0.104153, 0.104404, 0.108569, 0.106466, 0.091759, 0.087568, 0.093352, 0.09261, 0.079933, 0.075432, 0.078252, 0.125839, 0.114061, 0.129007, 0.118387, 0.115515, 0.103808, 0.104273, 0.109907]"
CCc1[nH]c2nc(C)nn2c(=O)c1NC(=O)Nc1cccc(F)c1,"[-0.318112, -0.145533, 0.218462, -0.338015, 0.431307, -0.568509, 0.426113, -0.412709, -0.376574, -0.028222, 0.436397, -0.500682, -0.061625, -0.451098, 0.679295, -0.564393, -0.449422, 0.292411, -0.23875, -0.042919, -0.270476, 0.325743, -0.16907, -0.357362, 0.101865, 0.11767, 0.111051, 0.108329, 0.10529, 0.341353, 0.143646, 0.145228, 0.146423, 0.313173, 0.31368, 0.132069, 0.112865, 0.137667, 0.153436]"
CC(C)Cn1c(CC(=O)O)cc(=O)n2nc(C3CCC3)cc12,"[-0.368491, 0.102615, -0.366272, -0.060217, -0.095371, 0.270214, -0.362445, 0.714412, -0.571099, -0.549949, -0.425081, 0.522729, -0.573489, -0.003422, -0.388313, 0.211858, -0.004303, -0.155849, -0.132784, -0.154678, -0.397453, 0.235444, 0.112432, 0.11342, 0.101641, 0.056185, 0.1065, 0.113059, 0.114331, 0.108041, 0.084783, 0.178904, 0.152493, 0.439008, 0.169961, 0.077674, 0.07296, 0.077336, 0.07382, 0.073762, 0.078026, 0.078509, 0.1691]"
Cc1cc(=O)oc2c(-c3ccccc3)nnc(Cl)c12,"[-0.39542, 0.255354, -0.332129, 0.609591, -0.505381, -0.223795, 0.227792, 0.082137, 0.036072, -0.121252, -0.096776, -0.084441, -0.095819, -0.113455, -0.158479, -0.249579, 0.239577, -0.065057, -0.135645, 0.141367, 0.141397, 0.135112, 0.16486, 0.112412, 0.110455, 0.103298, 0.10894, 0.108859]"
S(=O)(=O)(NC(Cc1ccccc1)CC=O)c1ccc(C)cc1,"[1.165605, -0.583901, -0.580416, -0.579489, 0.207416, -0.231381, 0.108393, -0.144418, -0.08657, -0.109251, -0.089365, -0.158439, -0.309998, 0.397312, -0.440174, -0.125484, -0.076271, -0.147573, 0.188981, -0.383639, -0.151368, -0.061616, 0.316126, 0.045595, 0.106482, 0.09736, 0.101369, 0.098065, 0.099412, 0.096463, 0.10335, 0.133882, 0.121568, 0.033317, 0.117039, 0.119002, 0.120785, 0.127661, 0.122219, 0.117222, 0.11473]"
CC(C)(C)C1NC(=O)CC(C(=O)O)N1C(=O)OCc1ccccc1,"[-0.389079, 0.212507, -0.388575, -0.389289, 0.213168, -0.469302, 0.599326, -0.60044, -0.314264, 0.015875, 0.657834, -0.554472, -0.547835, -0.29664, 0.6633, -0.556793, -0.254918, 0.028079, 0.066095, -0.133445, -0.091379, -0.100317, -0.091485, -0.132075, 0.115246, 0.107057, 0.103633, 0.121586, 0.111028, 0.109606, 0.112963, 0.105267, 0.100329, 0.043515, 0.309295, 0.143556, 0.139827, 0.10228, 0.424641, 0.085122, 0.086211, 0.108145, 0.10521, 0.104926, 0.105464, 0.109214]"
CC(C)C(C(O)c1cccs1)N1CCCC1C(=O)O,"[-0.367599, 0.082515, -0.348278, 0.031566, 0.185134, -0.502976, -0.03792, -0.168845, -0.116318, -0.193665, 0.048831, -0.213101, -0.024637, -0.140868, -0.153339, -0.025872, 0.644061, -0.57423, -0.527858, 0.094188, 0.096341, 0.103741, 0.050046, 0.101368, 0.09424, 0.092566, 0.030867, 0.03048, 0.365534, 0.126121, 0.126016, 0.150334, 0.06149, 0.052863, 0.07531, 0.080591, 0.084626, 0.087676, 0.080909, 0.418092]"
COC(=O)C1(C)CCN(C(=O)NCC(C)c2ccsc2)C1,"[-0.129189, -0.238157, 0.560762, -0.522732, 0.046236, -0.374557, -0.185661, -0.013449, -0.262598, 0.616043, -0.594465, -0.465441, 0.007372, 0.015619, -0.359893, 0.067421, -0.171007, -0.188658, 0.075474, -0.257915, -0.058376, 0.109908, 0.103087, 0.105181, 0.117206, 0.118383, 0.113569, 0.0937, 0.093188, 0.065589, 0.061875, 0.301049, 0.075763, 0.076304, 0.063424, 0.108822, 0.100842, 0.110096, 0.132147, 0.149802, 0.149822, 0.100696, 0.082713]"
O=C(O)c1onc(Br)c1-c1ccccc1F,"[-0.518217, 0.627645, -0.522555, 0.035167, -0.008089, -0.20546, 0.129942, -0.002139, -0.032439, -0.048558, -0.092324, -0.114976, -0.048968, -0.224991, 0.25923, -0.151833, 0.431847, 0.117531, 0.112602, 0.109808, 0.146778]"
CN1CCN(C2=Cn3c(C=NO)ccc3Sc3ccccc32)CC1,"[-0.228607, -0.186513, -0.048262, -0.036861, -0.166995, 0.108709, -0.180426, -0.002995, 0.08317, -0.007184, -0.150934, -0.403435, -0.210511, -0.224948, 0.080381, -0.11061, 0.039895, -0.126256, -0.084265, -0.094841, -0.108728, 0.008165, -0.054935, -0.050612, 0.100328, 0.09816, 0.072359, 0.078982, 0.052799, 0.069098, 0.070638, 0.108181, 0.100631, 0.383786, 0.133479, 0.14104, 0.113912, 0.110515, 0.108644, 0.109623, 0.090799, 0.07018, 0.084952, 0.059491]"
Cc1nn2c(=O)c(=C3C(=O)N(C)c4ccccc43)sc2nc1=O,"[-0.400814, 0.181943, -0.200196, -0.038672, 0.485889, -0.410634, -0.087744, -0.028689, 0.461072, -0.473105, -0.109532, -0.198093, 0.148135, -0.203397, -0.045923, -0.136172, -0.085118, -0.034226, 0.055719, 0.28746, -0.456721, 0.499038, -0.471857, 0.148141, 0.141686, 0.148496, 0.113271, 0.113756, 0.126226, 0.12671, 0.110922, 0.111599, 0.12083]"
CN1CCN(c2ccc(C3OCCO3)c(F)c2)CC1,"[-0.226847, -0.178356, -0.056519, -0.044345, -0.168838, 0.221733, -0.236514, -0.078124, -0.181227, 0.350545, -0.331276, 0.038336, 0.035448, -0.334132, 0.296495, -0.153339, -0.355658, -0.049074, -0.052349, 0.076532, 0.098366, 0.099102, 0.078425, 0.051875, 0.060342, 0.084332, 0.117446, 0.111339, 0.041226, 0.072588, 0.056563, 0.074971, 0.058556, 0.141454, 0.088858, 0.061587, 0.049886, 0.080593]"
CCc1cc(O)cc(C)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1,"[-0.318843, -0.11613, 0.082358, -0.303064, 0.329033, -0.513742, -0.337214, 0.1462, -0.375823, -0.086224, 0.002835, -0.012627, -0.453318, 0.050511, 0.474539, -0.539733, -0.196804, -0.019778, -0.133244, -0.172402, 0.115128, 0.271482, -0.450563, -0.2054, 0.104491, 0.100719, 0.098641, 0.072313, 0.079805, 0.12905, 0.40375, 0.122505, 0.113653, 0.115539, 0.119821, 0.057584, 0.055978, 0.072091, 0.237655, 0.056489, 0.07595, 0.073816, 0.08568, 0.094246, 0.100347, 0.10637, 0.104997, 0.087518, 0.093816]"
Cc1nc2c3c(sc2c(=O)[nH]1)NC(=O)CC3c1ccccc1,"[-0.442592, 0.481756, -0.447491, 0.216207, -0.141048, 0.142059, 0.054816, -0.25252, 0.541644, -0.578045, -0.424816, -0.390208, 0.606759, -0.549391, -0.295557, 0.020464, 0.084723, -0.15439, -0.086663, -0.113857, -0.089955, -0.143594, 0.139589, 0.151118, 0.150556, 0.339568, 0.331939, 0.131186, 0.135129, 0.078351, 0.10319, 0.099704, 0.100917, 0.099255, 0.101199]"
O=C1CCC(=O)N2CCc3c(F)ccc(F)c3C12,"[-0.460697, 0.458297, -0.239999, -0.237519, 0.506352, -0.563499, -0.195987, -0.007863, -0.171384, -0.024336, 0.225649, -0.152878, -0.193462, -0.194106, 0.231141, -0.133799, -0.100063, 0.003395, 0.124389, 0.122392, 0.124196, 0.124176, 0.08119, 0.077432, 0.113678, 0.10235, 0.147174, 0.143892, 0.089886]"
Cc1[nH]n(CC(C)C)c(=O)c1C(=O)Cn1c(=O)cnc2ccccc12,"[-0.412725, 0.350171, -0.260417, -0.071949, -0.083874, 0.105317, -0.361817, -0.360947, 0.457248, -0.53605, -0.36706, 0.471748, -0.48339, -0.155744, -0.109657, 0.459619, -0.547076, -0.009465, -0.289952, 0.122288, -0.137245, -0.11739, -0.06086, -0.185917, 0.135299, 0.155235, 0.153706, 0.141167, 0.312226, 0.077624, 0.099474, 0.042178, 0.096897, 0.106528, 0.110082, 0.107979, 0.102197, 0.110452, 0.120007, 0.132448, 0.118242, 0.12436, 0.110733, 0.111101, 0.117208]"
Clc1nncc(Oc2ccc(Cl)c(Cl)c2)n1,"[-0.061424, 0.423347, -0.295217, -0.074248, -0.10773, 0.442575, -0.223902, 0.265368, -0.17843, -0.107763, 0.079605, -0.099525, 0.11168, -0.090262, -0.238022, -0.440145, 0.147311, 0.147093, 0.137775, 0.161914]"
CN1CCOC(CNS(=O)(=O)C2=Cc3ccccc3CC2)C1,"[-0.227312, -0.172109, -0.077263, 0.040313, -0.306308, 0.135951, -0.026503, -0.536971, 1.15165, -0.592816, -0.575369, -0.110706, -0.107167, 0.045838, -0.132831, -0.109994, -0.083384, -0.160923, 0.079597, -0.154447, -0.135005, -0.105504, 0.076291, 0.099293, 0.100111, 0.082143, 0.052618, 0.054523, 0.075189, 0.043701, 0.088413, 0.086946, 0.309524, 0.128507, 0.113463, 0.107337, 0.105757, 0.110929, 0.09671, 0.091639, 0.100355, 0.092418, 0.0583, 0.087093]"
CC1CCCN(C(=O)c2cnc(C3CCCO3)nc2Cl)C1,"[-0.367098, 0.064897, -0.157483, -0.137755, -0.027116, -0.170254, 0.471659, -0.5607, -0.17796, 0.145568, -0.368484, 0.367564, 0.121414, -0.175039, -0.151761, 0.073188, -0.309049, -0.435516, 0.310536, -0.074874, -0.044674, 0.107235, 0.106937, 0.109694, 0.052825, 0.074752, 0.071603, 0.077948, 0.085869, 0.056856, 0.078697, 0.11197, 0.067749, 0.090628, 0.088815, 0.081443, 0.080457, 0.061055, 0.036053, 0.087813, 0.074538]"
O=S(=O)(NC1(CO)CCCCC1)c1cnc(Cl)s1,"[-0.571072, 1.189265, -0.577304, -0.611979, 0.268361, 0.04718, -0.510388, -0.205468, -0.113518, -0.125786, -0.117327, -0.176227, -0.239312, 0.097001, -0.338964, 0.206867, -0.015296, 0.147799, 0.299798, 0.059083, 0.051374, 0.369229, 0.084029, 0.084683, 0.063103, 0.070003, 0.06474, 0.061228, 0.074553, 0.061612, 0.080385, 0.082434, 0.139913]"
P12(=O)N(c3ccccc3)CCN1CCN2c1ccccc1,"[1.154288, -0.73551, -0.401463, 0.207144, -0.189199, -0.07353, -0.117488, -0.077234, -0.177275, -0.022881, -0.019922, -0.380954, -0.021022, -0.022266, -0.405451, 0.207806, -0.189438, -0.073053, -0.115295, -0.07394, -0.176538, 0.107701, 0.100454, 0.099886, 0.10273, 0.12216, 0.068471, 0.087346, 0.075896, 0.086661, 0.088459, 0.0747, 0.087069, 0.068658, 0.10955, 0.100594, 0.10066, 0.100124, 0.1221]"
O=C(OCC)C1Nc2c(cccc2)C2c3c(cccc3)CC12,"[-0.550728, 0.573383, -0.268299, 0.117749, -0.365822, 0.009407, -0.432755, 0.18527, -0.016452, -0.140667, -0.143712, -0.101261, -0.213918, -0.04913, 0.026255, 0.071128, -0.15921, -0.111894, -0.118138, -0.146625, -0.205209, -0.023733, 0.071588, 0.070405, 0.117539, 0.117588, 0.12033, 0.077095, 0.27465, 0.098801, 0.105063, 0.107612, 0.124892, 0.081629, 0.114341, 0.104032, 0.107105, 0.115436, 0.091691, 0.094747, 0.069817]"
CC1(C)CN(c2nc(C(N)=O)cs2)CC1(C)O,"[-0.379166, 0.129267, -0.379501, -0.077026, -0.129936, 0.267554, -0.448832, 0.073564, 0.586298, -0.670881, -0.602742, -0.239495, 0.021801, -0.087115, 0.322282, -0.434737, -0.575002, 0.1067, 0.120874, 0.107809, 0.113506, 0.113106, 0.1155, 0.07413, 0.084047, 0.349249, 0.328345, 0.172755, 0.096991, 0.084057, 0.124605, 0.121121, 0.130158, 0.380715]"
COc1ccc2nc(C)ccc2c1CC(C)(C)CN,"[-0.13711, -0.186692, 0.195947, -0.20811, -0.148599, 0.182565, -0.436217, 0.329158, -0.410766, -0.206546, -0.078171, -0.012618, -0.039118, -0.207187, 0.192239, -0.384564, -0.381433, 0.013478, -0.681721, 0.09672, 0.096983, 0.109083, 0.120055, 0.11863, 0.126062, 0.125945, 0.12693, 0.121684, 0.107609, 0.080605, 0.084026, 0.103263, 0.107846, 0.10302, 0.096767, 0.10508, 0.105423, 0.059616, 0.057041, 0.275594, 0.277484]"
O=C1C(C)=C2C=C([C@@](O)(CO)C)CC[C@]2(C)CC1,"[-0.505081, 0.442683, -0.055026, -0.350688, 0.062039, -0.213199, 0.053825, 0.302685, -0.583216, 0.038912, -0.526843, -0.432104, -0.164605, -0.174149, 0.141831, -0.377916, -0.173124, -0.248447, 0.111839, 0.113185, 0.11627, 0.100941, 0.392124, 0.077528, 0.060619, 0.366184, 0.120873, 0.122376, 0.128406, 0.089889, 0.094915, 0.083074, 0.079169, 0.10814, 0.113287, 0.111077, 0.08173, 0.078266, 0.105591, 0.106938]"
S1(=O)(=O)c2c(cccc2)C(NN=Cc2c(OC)ccc(OC)c2)=C1,"[1.125378, -0.602233, -0.602164, -0.118985, 0.022019, -0.102222, -0.077673, -0.079811, -0.073603, 0.237143, -0.172781, -0.145185, 0.016301, -0.027796, 0.195194, -0.209756, -0.128503, -0.212585, -0.207062, 0.236786, -0.218705, -0.131103, -0.226005, -0.496495, 0.094829, 0.11255, 0.114346, 0.125051, 0.296475, 0.088398, 0.096829, 0.109796, 0.096348, 0.123246, 0.122012, 0.109993, 0.093317, 0.093398, 0.126581, 0.196678]"
CCOC(=O)C1(CCn2cnc3sc(C)cc3c2=O)CCCC1=O,"[-0.3647, 0.123006, -0.282259, 0.575995, -0.516855, -0.095039, -0.184773, -0.033772, -0.10968, 0.208123, -0.415634, 0.168356, 0.018089, 0.106968, -0.364382, -0.200075, -0.146789, 0.476859, -0.532865, -0.166004, -0.103736, -0.272623, 0.474709, -0.462711, 0.115305, 0.117343, 0.118237, 0.067169, 0.066819, 0.103672, 0.092021, 0.094814, 0.094472, 0.104515, 0.129672, 0.128413, 0.138345, 0.139469, 0.09918, 0.088261, 0.076359, 0.079332, 0.120952, 0.125443]"
O(c1c(OC)cc2c3c(ncc2)C(OC)(CC(O)CO)OCc13)C,"[-0.187922, 0.104526, 0.176932, -0.172355, -0.13218, -0.299241, 0.120418, -0.051583, 0.114886, -0.331095, 0.058758, -0.202196, 0.385041, -0.294752, -0.126508, -0.326697, 0.245696, -0.577413, 0.029853, -0.551645, -0.331964, 0.057155, -0.066597, -0.134803, 0.102206, 0.100497, 0.112464, 0.130342, 0.084299, 0.123789, 0.087743, 0.100823, 0.075806, 0.124481, 0.113289, 0.03623, 0.377408, 0.056942, 0.058005, 0.379674, 0.052694, 0.09003, 0.096168, 0.100104, 0.090691]"
O=C1NN=C2N(c3c(ccc(NC4COC4)c3)OC2)C1,"[-0.564616, 0.529524, -0.243089, -0.344784, 0.252909, -0.115452, 0.096155, 0.127437, -0.17411, -0.222433, 0.240099, -0.433661, 0.106442, 0.003628, -0.319393, -0.007811, -0.309101, -0.235245, -0.017403, -0.131521, 0.317711, 0.135598, 0.111127, 0.28295, 0.06524, 0.076688, 0.075272, 0.072691, 0.069445, 0.128606, 0.08284, 0.110758, 0.123148, 0.110352]"
COc1cc(Br)c(CNCC(C)C#N)cc1OC,"[-0.131362, -0.181268, 0.159342, -0.272518, 0.05865, -0.131925, 0.033611, -0.011218, -0.42068, -0.018918, 0.026115, -0.357392, 0.302121, -0.479624, -0.229166, 0.151363, -0.201889, -0.129466, 0.100564, 0.100384, 0.111342, 0.129835, 0.082607, 0.049388, 0.243934, 0.077311, 0.054045, 0.102839, 0.124475, 0.120746, 0.12176, 0.134427, 0.095321, 0.094536, 0.090713]"
CCc1cccc(C)c1NS(=O)(=O)CC(C)C(=O)O,"[-0.321663, -0.117016, 0.029878, -0.158988, -0.098652, -0.165869, 0.091899, -0.366209, 0.109501, -0.546736, 1.21251, -0.555082, -0.595532, -0.345295, -0.0338, -0.354924, 0.671882, -0.549694, -0.562163, 0.106469, 0.105896, 0.100912, 0.087702, 0.076326, 0.107592, 0.102496, 0.108532, 0.115193, 0.119824, 0.119929, 0.305344, 0.141582, 0.151408, 0.103027, 0.121514, 0.12124, 0.128197, 0.432769]"
COc1cc(Cl)cc2cc(C(N)=O)c(=O)oc12,"[-0.13506, -0.17549, 0.185539, -0.270521, 0.170171, -0.120818, -0.210199, 0.004948, 0.005978, -0.224278, 0.615055, -0.696735, -0.593479, 0.577839, -0.509796, -0.217631, 0.143496, 0.117715, 0.105604, 0.105538, 0.142631, 0.140938, 0.138385, 0.360783, 0.339389]"
CCNC(c1ccccc1)c1nnc(C(C)(C)C)o1,"[-0.349163, 0.067882, -0.445612, 0.022222, 0.049952, -0.150001, -0.090993, -0.10328, -0.090853, -0.132271, 0.334325, -0.30773, -0.308186, 0.324726, 0.19537, -0.381783, -0.382184, -0.379934, -0.226699, 0.109146, 0.109735, 0.10856, 0.060666, 0.035261, 0.246681, 0.095837, 0.108688, 0.104128, 0.104212, 0.107668, 0.105384, 0.116704, 0.11885, 0.119902, 0.119626, 0.114574, 0.117625, 0.116182, 0.117277, 0.117505]"
O=C(O)C(C(O)c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1,"[-0.517503, 0.651834, -0.548833, -0.129009, 0.175199, -0.554906, 0.042078, -0.121375, -0.119051, 0.049156, 0.582574, -0.389861, -0.388893, -0.107725, -0.148789, 0.099068, 0.03417, -0.129172, 0.002821, -0.130218, 0.041523, 0.48599, 0.166374, 0.073988, 0.439935, 0.13389, 0.152695, 0.143636, 0.141965, 0.164529, 0.179236, 0.166679, 0.181495, 0.176501]"
COc1ccc(C(=O)c2c(Cl)ncnc2Cl)cc1,"[-0.13399, -0.198661, 0.291463, -0.234937, -0.033877, -0.099796, 0.406054, -0.447731, -0.213298, 0.318837, -0.056036, -0.396565, 0.299664, -0.395715, 0.316851, -0.055531, -0.068976, -0.208198, 0.115135, 0.10227, 0.102, 0.128166, 0.118546, 0.100331, 0.108335, 0.135658]"
O=C1NC(=O)C(CCc2ccncc2)(CCC(C)C)C(=O)N1,"[-0.56902, 0.714871, -0.498777, 0.565054, -0.495393, -0.102201, -0.14795, -0.180709, 0.160074, -0.207877, 0.098172, -0.362088, 0.09388, -0.205765, -0.157325, -0.168369, 0.125688, -0.363382, -0.358242, 0.568914, -0.493628, -0.504729, 0.350946, 0.093865, 0.094666, 0.0929, 0.096938, 0.125376, 0.082905, 0.086171, 0.121673, 0.093085, 0.089328, 0.083324, 0.072398, 0.038927, 0.101486, 0.105143, 0.099262, 0.100371, 0.101279, 0.104285, 0.354474]"
CC[C@H](C)[C@@H](N)C(=O)NN=Cc1ccc2ncccc2c1,"[-0.321578, -0.112193, 0.04025, -0.353853, 0.042808, -0.668954, 0.465843, -0.5183, -0.261837, -0.173711, 0.01921, 0.058599, -0.108067, -0.156543, 0.199434, -0.381613, 0.112796, -0.15553, -0.081764, 0.036379, -0.175447, 0.10003, 0.101426, 0.098502, 0.059229, 0.069864, 0.058193, 0.103664, 0.1016, 0.103021, 0.065062, 0.287155, 0.285913, 0.291335, 0.101672, 0.104841, 0.123721, 0.084018, 0.121069, 0.115894, 0.11786]"
Nc1nc(O)c(Cc2nccs2)c(C(F)(F)F)n1,"[-0.674903, 0.630532, -0.587382, 0.489192, -0.477404, -0.14136, -0.198404, 0.206248, -0.370803, 0.035482, -0.227405, 0.030256, 0.068129, 0.743831, -0.234809, -0.237105, -0.242333, -0.486594, 0.365248, 0.357206, 0.420238, 0.1246, 0.132509, 0.113051, 0.161978]"
ON=Cc1c[n+](CCC[n+]2ccc(C#N)cc2)ccc1,"[-0.33298, -0.078109, -0.02117, 0.056862, -0.007192, 0.125118, -0.055813, -0.17991, -0.0593, 0.122831, 0.06448, -0.114848, 0.155975, 0.255627, -0.316966, -0.11524, 0.062507, 0.041248, -0.094898, -0.007833, 0.404376, 0.121883, 0.14739, 0.119851, 0.119115, 0.108753, 0.10913, 0.122389, 0.125888, 0.154632, 0.180191, 0.17936, 0.156651, 0.145718, 0.162805, 0.14148]"
Brc1cc2c(o1)C(c1ccco1)CO2,"[-0.070165, 0.191872, -0.325155, 0.152841, 0.049075, -0.155305, -0.102305, 0.194617, -0.255714, -0.199849, 0.013291, -0.168136, 0.052892, -0.244871, 0.182318, 0.107102, 0.151589, 0.142031, 0.113665, 0.088582, 0.081623]"
c1ccc(-n2c(C[C@@H]3CCCN4CCCC[C@H]34)nc3ccccc23)cc1,"[-0.1029, -0.078559, -0.161298, 0.182123, -0.147147, 0.341113, -0.249976, 0.001845, -0.156256, -0.145627, -0.031151, -0.262932, -0.019214, -0.14482, -0.113594, -0.180749, 0.101256, -0.500788, 0.151461, -0.163887, -0.117064, -0.109898, -0.180414, 0.088958, -0.173685, -0.078995, 0.107431, 0.109108, 0.123172, 0.115766, 0.089748, 0.063297, 0.064853, 0.075764, 0.064934, 0.075629, 0.053865, 0.070553, 0.040452, 0.0544, 0.072947, 0.074636, 0.064276, 0.063075, 0.07824, 0.075885, 0.031249, 0.121484, 0.100619, 0.10429, 0.115102, 0.131281, 0.110144]"
CN1CCCC1C1CCCN1C(=O)c1cnn(C(C)(C)C)c1,"[-0.228454, -0.196943, -0.028716, -0.138683, -0.179964, 0.071889, 0.080363, -0.176227, -0.132505, -0.010823, -0.20444, 0.490515, -0.572971, -0.161726, -0.034103, -0.301935, 0.117928, 0.329067, -0.410671, -0.418293, -0.409341, -0.077481, 0.077245, 0.093244, 0.093037, 0.06977, 0.05064, 0.064584, 0.074562, 0.083778, 0.068214, 0.053909, 0.068075, 0.077821, 0.077011, 0.078623, 0.072259, 0.067434, 0.054923, 0.121809, 0.126534, 0.121327, 0.120703, 0.122358, 0.122546, 0.134998, 0.126918, 0.115988, 0.121084, 0.134118]"
CCCOc1cc(C2(C)CNC(=O)O2)ccc1OC,"[-0.325576, -0.114264, 0.061341, -0.238956, 0.162817, -0.253013, 0.005429, 0.304785, -0.423214, -0.03956, -0.473292, 0.721679, -0.61412, -0.343328, -0.146102, -0.22075, 0.137579, -0.195058, -0.130044, 0.101802, 0.099174, 0.099161, 0.074, 0.072984, 0.062577, 0.062894, 0.127084, 0.12809, 0.133417, 0.12929, 0.08178, 0.08114, 0.333544, 0.112814, 0.122514, 0.096551, 0.107973, 0.096859]"
ClCC(=O)N(C(c1ccccc1)=C)CCOC,"[-0.161292, -0.177165, 0.521057, -0.550844, -0.173789, 0.193051, 0.027004, -0.133703, -0.097959, -0.106016, -0.097143, -0.134766, -0.427204, -0.073725, 0.036876, -0.262018, -0.13895, 0.139586, 0.155511, 0.109817, 0.113353, 0.110886, 0.112476, 0.118156, 0.151286, 0.16211, 0.098509, 0.090349, 0.061296, 0.058519, 0.102281, 0.086446, 0.086005]"
CCOC(=O)C(C)(C)n1c(=O)oc2cccc(N)c12,"[-0.365129, 0.11587, -0.242613, 0.53277, -0.508109, 0.212454, -0.406242, -0.416784, -0.253787, 0.667668, -0.527087, -0.272734, 0.200775, -0.260084, -0.069853, -0.256425, 0.262098, -0.645049, -0.05206, 0.11816, 0.117945, 0.120437, 0.07007, 0.072075, 0.139607, 0.117422, 0.132954, 0.132604, 0.129389, 0.13199, 0.13826, 0.108381, 0.119237, 0.309709, 0.32608]"
Cc1oc2ncnc(NC(=O)CC3OCCc4ccsc43)c2c1C,"[-0.40275, 0.232002, -0.221246, 0.393378, -0.461651, 0.263215, -0.429031, 0.413764, -0.442187, 0.599458, -0.504441, -0.346145, 0.21162, -0.300211, 0.063845, -0.201263, 0.065314, -0.171537, -0.193013, 0.074455, -0.12962, -0.242064, -0.013297, -0.337903, 0.150497, 0.136648, 0.137373, 0.084299, 0.288522, 0.121123, 0.144557, 0.050367, 0.052641, 0.072948, 0.102207, 0.094395, 0.129622, 0.151044, 0.108872, 0.123731, 0.130464]"
Cn1c(=O)oc2cc(Nc3nc4ccccc4c4nncn34)ccc12,"[-0.195575, -0.136017, 0.641127, -0.547652, -0.270824, 0.196289, -0.290719, 0.238138, -0.415568, 0.480276, -0.474178, 0.224679, -0.172724, -0.07606, -0.107853, -0.094467, -0.073964, 0.254971, -0.299235, -0.237532, 0.070968, -0.129716, -0.185484, -0.151883, 0.056422, 0.114054, 0.129126, 0.118691, 0.161831, 0.316808, 0.127213, 0.110387, 0.112428, 0.116554, 0.133497, 0.127592, 0.128401]"
S=c1nc(-c2occc2)n(C)c(=S)n1C(=NC)c1occc1,"[-0.39528, 0.397802, -0.435139, 0.336694, 0.104414, -0.127016, 0.061229, -0.1961, -0.185262, -0.038824, -0.223332, 0.333336, -0.423746, -0.186198, 0.262223, -0.304146, -0.16475, 0.099038, -0.134502, 0.051376, -0.201716, -0.180672, 0.12397, 0.151791, 0.163469, 0.120896, 0.124568, 0.122317, 0.086435, 0.116862, 0.108994, 0.126891, 0.152657, 0.151724]"
CC(C)c1c(C(=O)NC2CC2)c(C2CC2)nn1-c1ccccc1,"[-0.3566, 0.085849, -0.357886, 0.090599, -0.283922, 0.575707, -0.565978, -0.429832, 0.15501, -0.265403, -0.272507, 0.16885, -0.046917, -0.22729, -0.226167, -0.369879, 0.057439, 0.152514, -0.152753, -0.081021, -0.094911, -0.080905, -0.150733, 0.110509, 0.110382, 0.09972, 0.065877, 0.110934, 0.103596, 0.100542, 0.294441, 0.086823, 0.118928, 0.117399, 0.119907, 0.118335, 0.088955, 0.108343, 0.115183, 0.117695, 0.109677, 0.125514, 0.109618, 0.108346, 0.108091, 0.127919]"
CCC(OC1CCCC1)C(=O)NC(CC)c1c(C)nn(C)c1C,"[-0.323212, -0.133224, 0.068709, -0.318252, 0.217749, -0.187961, -0.113979, -0.105815, -0.198006, 0.523939, -0.567523, -0.437691, 0.175926, -0.142977, -0.32067, -0.21078, 0.193416, -0.381069, -0.416921, 0.160732, -0.242347, 0.121802, -0.375592, 0.110085, 0.104003, 0.09809, 0.073598, 0.081801, 0.04036, 0.026869, 0.076215, 0.092925, 0.064022, 0.05956, 0.063011, 0.059256, 0.06808, 0.086607, 0.284589, 0.036042, 0.067589, 0.0811, 0.106955, 0.100973, 0.104555, 0.124457, 0.136248, 0.119735, 0.112869, 0.135686, 0.115039, 0.125488, 0.129734, 0.128206]"
O=C1CC(Sc2ccccc2C(=O)NCc2ccco2)C(=O)N1,"[-0.531417, 0.612618, -0.305084, -0.110649, -0.103724, 0.037818, -0.121795, -0.083562, -0.080947, -0.107665, -0.065506, 0.524694, -0.541444, -0.405425, -0.033521, 0.177429, -0.239622, -0.201657, 0.015785, -0.174568, 0.572173, -0.490167, -0.484593, 0.137543, 0.150791, 0.126503, 0.116179, 0.110962, 0.112915, 0.11855, 0.300326, 0.095333, 0.112703, 0.143915, 0.141459, 0.111142, 0.362509]"
O=C(NCC1OCC(NC(=O)c2ccccc2)C1O)c1ccncc1,"[-0.554087, 0.523814, -0.411318, -0.030897, 0.126592, -0.314853, 0.006197, 0.076673, -0.450426, 0.52889, -0.559091, -0.042405, -0.106717, -0.092248, -0.089553, -0.093228, -0.1179, 0.14801, -0.535836, 0.010225, -0.155809, 0.098513, -0.343979, 0.102881, -0.172698, 0.290488, 0.083989, 0.096256, 0.055501, 0.079152, 0.057321, 0.085071, 0.292735, 0.115081, 0.10948, 0.107355, 0.108493, 0.109108, 0.048888, 0.379684, 0.129517, 0.08891, 0.087211, 0.12501]"
Cc1cc(=O)n(C)cc1NS(=O)(=O)c1ccccc1F,"[-0.369388, 0.151284, -0.340766, 0.487828, -0.590108, -0.030372, -0.225715, -0.030149, 0.078237, -0.554097, 1.181731, -0.555199, -0.575439, -0.236706, -0.052141, -0.113742, -0.031917, -0.22351, 0.314216, -0.141578, 0.131002, 0.133945, 0.128238, 0.145324, 0.132483, 0.117072, 0.114208, 0.123493, 0.309687, 0.130393, 0.12017, 0.118777, 0.152741]"
OCC(CO)n1ccnc1-c1ccc(-n2cccn2)cc1,"[-0.523534, 0.061269, 0.019879, 0.072587, -0.534832, -0.06047, -0.142535, -0.039539, -0.442864, 0.234565, 0.004262, -0.093686, -0.175985, 0.151684, 0.139732, -0.076016, -0.233219, 0.006263, -0.312362, -0.15667, -0.099484, 0.356678, 0.075778, 0.06359, 0.071272, 0.058855, 0.075275, 0.372518, 0.127512, 0.117923, 0.119596, 0.123507, 0.132414, 0.144573, 0.121784, 0.121838, 0.117839]"
O=C1c2cccc3c2N(CCN1[C@@H]1CN2CCC1CC2)S(=O)(=O)N3,"[-0.558218, 0.471248, -0.106543, -0.12077, -0.109524, -0.178009, 0.162924, 0.079688, -0.266663, -0.019634, -0.053898, -0.199436, 0.092076, -0.090317, -0.240835, -0.025344, -0.184197, -0.017155, -0.17896, -0.025318, 1.260569, -0.564758, -0.562365, -0.514868, 0.118522, 0.113171, 0.127275, 0.091021, 0.100077, 0.102303, 0.089887, 0.052862, 0.081941, 0.077289, 0.066148, 0.067288, 0.072056, 0.079794, 0.062704, 0.078111, 0.077059, 0.072081, 0.064714, 0.356004]"
Cc1nc(CC(C)(C)N(Cl)Cl)n(CCS(=O)(=O)O)n1,"[-0.413193, 0.402628, -0.542187, 0.303515, -0.292996, 0.296028, -0.415964, -0.428732, -0.046688, -0.06145, -0.044788, 0.09413, -0.020881, -0.349078, 1.334421, -0.627312, -0.619181, -0.63051, -0.426656, 0.143508, 0.141141, 0.140499, 0.122994, 0.152346, 0.142057, 0.12678, 0.130019, 0.123431, 0.124093, 0.147153, 0.11224, 0.095115, 0.172135, 0.145652, 0.469729]"
c1cc2c(cn1)NC(c1cncc(N3CCOCC3)n1)N2,"[0.077796, -0.25962, 0.188524, 0.091316, -0.020594, -0.37594, -0.433308, 0.228444, 0.156328, -0.033333, -0.26677, -0.05485, 0.295082, -0.177127, -0.071418, 0.038886, -0.29615, 0.040558, -0.074059, -0.405242, -0.422184, 0.080344, 0.134511, 0.102576, 0.292305, 0.06271, 0.101055, 0.104073, 0.089607, 0.070298, 0.053866, 0.08095, 0.054162, 0.079212, 0.073947, 0.091396, 0.302648]"
CC1(C)CC(=O)c2cc(CC(=O)O)n(-c3cccc(C(=O)O)c3)c2C1,"[-0.389296, 0.253681, -0.388944, -0.311491, 0.473619, -0.521038, -0.17931, -0.252607, 0.139324, -0.32496, 0.702884, -0.568237, -0.542168, -0.084538, 0.169146, -0.11553, -0.077786, -0.082544, -0.049871, 0.640854, -0.559971, -0.538476, -0.159379, 0.155339, -0.250525, 0.112844, 0.109413, 0.107791, 0.115975, 0.106006, 0.109415, 0.10996, 0.115596, 0.145858, 0.150672, 0.131679, 0.426543, 0.124791, 0.113404, 0.120584, 0.425085, 0.13365, 0.096579, 0.105977]"
CN1Cc2nnc(C3CCOCC3)n2C(Cc2c[nH]cn2)C1,"[-0.223952, -0.158252, -0.09801, 0.246273, -0.340718, -0.320189, 0.234021, -0.020498, -0.190017, 0.06959, -0.308188, 0.079254, -0.192827, -0.131306, 0.124632, -0.239316, 0.16807, -0.14017, -0.24981, 0.138802, -0.454446, -0.095475, 0.10585, 0.079236, 0.104559, 0.108286, 0.074236, 0.074443, 0.085615, 0.094655, 0.061729, 0.042226, 0.064826, 0.040176, 0.079491, 0.08877, 0.071182, 0.100416, 0.108451, 0.132006, 0.329644, 0.107353, 0.058496, 0.090887]"
COCc1c(CO)oc2cc(C)c(Cl)c(C)c12,"[-0.139135, -0.237614, 0.058385, -0.098063, 0.138003, 0.053934, -0.541326, -0.210781, 0.209745, -0.267085, 0.115869, -0.367671, 0.001737, -0.118131, 0.089615, -0.366468, -0.104945, 0.080785, 0.102536, 0.081878, 0.062842, 0.062646, 0.058979, 0.092311, 0.370785, 0.145864, 0.118071, 0.118415, 0.124457, 0.124186, 0.119835, 0.12034]"
COc1ccc(-n2[nH]c3[nH]c(C(C)C)cc(=O)c3c2=O)cc1,"[-0.132464, -0.221119, 0.249631, -0.208709, -0.161205, 0.133573, -0.128793, -0.311601, 0.36343, -0.347481, 0.247879, 0.059963, -0.357905, -0.360455, -0.368301, 0.480927, -0.536003, -0.348693, 0.493611, -0.489883, -0.143308, -0.228354, 0.095882, 0.094696, 0.108659, 0.131959, 0.109115, 0.302281, 0.335801, 0.061909, 0.113288, 0.109614, 0.114406, 0.109942, 0.114185, 0.114784, 0.146414, 0.129786, 0.122536]"
[S@@](=O)(=NC#N)(Cc1c(C)nc(C(F)(F)F)cc1)C,"[1.129205, -0.550985, -0.605761, 0.468962, -0.614708, -0.32976, 0.013046, 0.282248, -0.409819, -0.35173, 0.052113, 0.74054, -0.241046, -0.248772, -0.249884, -0.128769, -0.063918, -0.52944, 0.184846, 0.16145, 0.128997, 0.140918, 0.14619, 0.137549, 0.135363, 0.194103, 0.193182, 0.215879]"
O=c1cc(O)n(Cc2cccnc2)c2ncccc12,"[-0.548296, 0.454144, -0.498605, 0.444093, -0.480654, -0.135676, -0.055008, 0.032034, -0.086353, -0.140456, 0.089359, -0.347313, 0.046929, 0.304058, -0.384841, 0.118682, -0.176523, -0.02091, -0.155455, 0.169871, 0.42676, 0.099014, 0.105269, 0.112798, 0.117695, 0.084055, 0.085689, 0.092256, 0.125268, 0.122118]"
Cc1ncsc1C(=O)C(C#N)c1nc2cc(F)ccc2s1,"[-0.398833, 0.328719, -0.35258, 0.050691, 0.098501, -0.236437, 0.451895, -0.413845, -0.168461, 0.288397, -0.415904, 0.202473, -0.37312, 0.212252, -0.287393, 0.304377, -0.162274, -0.217461, -0.089649, -0.031538, 0.020858, 0.143834, 0.143967, 0.138472, 0.152209, 0.171135, 0.16415, 0.146791, 0.12877]"
COc1cc(OC)c2c(c1OC)CNCC2CN,"[-0.132295, -0.185359, 0.15977, -0.3515, 0.205087, -0.236788, -0.121001, -0.090381, -0.041294, 0.073209, -0.193662, -0.133602, 0.000423, -0.43181, -0.004255, -0.026269, 0.030318, -0.694322, 0.097497, 0.098741, 0.107664, 0.137209, 0.086001, 0.099405, 0.088569, 0.095425, 0.088329, 0.091722, 0.075217, 0.047195, 0.247713, 0.067886, 0.037111, 0.053416, 0.02918, 0.066601, 0.277064, 0.281783]"
CN1C[C@@H]2CCCC[C@]2(c2cccc3ccccc23)C1,"[-0.226894, -0.185953, -0.058121, -0.031809, -0.145662, -0.123903, -0.117923, -0.178982, 0.079232, 0.022258, -0.152145, -0.101996, -0.164214, 0.065806, -0.148737, -0.111755, -0.098425, -0.141311, 0.019491, -0.080791, 0.076016, 0.097731, 0.098725, 0.063663, 0.048651, 0.059137, 0.068841, 0.073977, 0.061048, 0.06657, 0.06106, 0.068753, 0.076652, 0.078792, 0.109825, 0.110902, 0.113993, 0.113387, 0.112032, 0.108515, 0.097621, 0.053684, 0.06226]"
CCOc1cc2c(cc1OC)CC(C)c1c-2c(=O)c1=O,"[-0.373051, 0.111518, -0.23233, 0.142463, -0.214285, 0.015178, 0.093911, -0.27969, 0.171748, -0.181439, -0.129833, -0.198072, 0.074382, -0.360726, -0.013751, -0.036719, 0.30213, -0.40385, 0.274052, -0.415481, 0.111615, 0.113168, 0.115547, 0.055529, 0.061358, 0.138859, 0.124524, 0.101541, 0.112719, 0.100135, 0.099323, 0.095338, 0.082264, 0.11327, 0.112158, 0.116498]"
S(c1nc2c([nH]1)cccc2)CCC[N+](C)(C)C,"[-0.095394, 0.290625, -0.438991, 0.135757, 0.152681, -0.332418, -0.182614, -0.094051, -0.104669, -0.164216, -0.120937, -0.141698, -0.067605, 0.253148, -0.266185, -0.267376, -0.258143, 0.337433, 0.128971, 0.1123, 0.108305, 0.117111, 0.1238, 0.120317, 0.089158, 0.0998, 0.101899, 0.092091, 0.130534, 0.144451, 0.130711, 0.146645, 0.143903, 0.146619, 0.14468, 0.144707, 0.138652]"
O=c1n(C2CC(O)C(CO)C2)cc(NC)c(=O)[nH]1,"[-0.610984, 0.626558, -0.156463, 0.155763, -0.265926, 0.253953, -0.578218, -0.07857, 0.082761, -0.551826, -0.215457, -0.074782, -0.01264, -0.336479, -0.184934, 0.523291, -0.530988, -0.479021, 0.073022, 0.105465, 0.101535, 0.022519, 0.378314, 0.074122, 0.067304, 0.042004, 0.37907, 0.095328, 0.092971, 0.118298, 0.262761, 0.075707, 0.097358, 0.104943, 0.343239]"
NC(=NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,"[-0.658286, 0.531316, -0.443378, -0.209008, 0.023523, 0.062591, -0.11443, -0.160191, 0.158993, -0.149676, -0.166207, -0.100746, -0.28028, -0.158604, 0.001177, 0.049061, -0.119431, -0.155183, 0.160754, -0.141994, -0.153617, -0.101515, 0.340914, 0.347278, 0.074097, 0.117443, 0.12696, 0.13122, 0.116867, 0.285153, 0.098218, 0.117701, 0.128942, 0.130025, 0.110316]"
CC(C)(C)OC(=O)N1c2ccccc2C(N)C12CC2,"[-0.436811, 0.452437, -0.41878, -0.437079, -0.347089, 0.68636, -0.569139, -0.258979, 0.172287, -0.194069, -0.088303, -0.131863, -0.126137, -0.039477, 0.135527, -0.695376, 0.20367, -0.264597, -0.288968, 0.124024, 0.127374, 0.124928, 0.122261, 0.12099, 0.122786, 0.126021, 0.122921, 0.127746, 0.12642, 0.106676, 0.101967, 0.111063, 0.0393, 0.285358, 0.280732, 0.122646, 0.11618, 0.115375, 0.121621]"
O=C(c1ccccc1)c1cc(Cl)cc2c1SCC2C(=O)O,"[-0.473778, 0.425476, -0.054297, -0.089163, -0.101663, -0.067569, -0.100472, -0.097075, -0.048423, -0.173184, 0.154306, -0.140353, -0.195697, 0.072337, -0.013147, -0.076844, -0.141808, -0.123626, 0.67907, -0.563474, -0.534236, 0.114162, 0.117782, 0.115389, 0.118825, 0.10943, 0.142153, 0.137986, 0.114558, 0.123261, 0.133324, 0.436752]"
Cc1ccccc1Cn1cnc2c(NS(C)(=O)=O)c(C)c(C)cc12,"[-0.37756, 0.108695, -0.158616, -0.09832, -0.101751, -0.135427, 0.00505, -0.054896, -0.046459, 0.124599, -0.436276, 0.048093, 0.10674, -0.531398, 1.257882, -0.540975, -0.612169, -0.585605, 0.01999, -0.357088, 0.112853, -0.363321, -0.256048, 0.083433, 0.121466, 0.125818, 0.113382, 0.107412, 0.105717, 0.106745, 0.101903, 0.102818, 0.092124, 0.110827, 0.31997, 0.193927, 0.181341, 0.183431, 0.111034, 0.115409, 0.123628, 0.116391, 0.115689, 0.119766, 0.119777]"
CN(CC(O)COc1ccccc1C(F)(F)F)S(N)(=O)=O,"[-0.206259, -0.292399, -0.08081, 0.204989, -0.547643, -0.005692, -0.235779, 0.274687, -0.235284, -0.043844, -0.135664, -0.060167, -0.253804, 0.785776, -0.250483, -0.261347, -0.261606, 1.294724, -0.79606, -0.588649, -0.60092, 0.116669, 0.119169, 0.095717, 0.092411, 0.104892, 0.058404, 0.386779, 0.082293, 0.076685, 0.127226, 0.112535, 0.112869, 0.118896, 0.334398, 0.35729]"
CCOC(=O)c1c(C)c(S(=O)(=O)NCC2CCCO2)c(C)n1C,"[-0.360628, 0.124167, -0.2869, 0.550839, -0.531527, -0.130956, 0.140988, -0.371832, -0.347805, 1.196951, -0.584393, -0.59312, -0.54489, -0.034876, 0.185517, -0.189609, -0.153069, 0.076863, -0.338314, 0.229638, -0.414913, 0.042349, -0.227303, 0.117368, 0.113978, 0.112926, 0.064109, 0.063702, 0.130245, 0.125372, 0.129181, 0.315766, 0.082858, 0.076491, 0.042254, 0.07345, 0.084629, 0.069375, 0.083459, 0.039946, 0.053284, 0.131621, 0.138698, 0.157012, 0.1182, 0.119536, 0.119363]"
CC[C@@](CO)(C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C)c1ccccc1,"[-0.331218, -0.109284, -0.078257, 0.080285, -0.527849, 0.569186, -0.529321, -0.300653, 0.235209, -0.245486, 0.132842, -0.189772, -0.19116, 0.133472, -0.251216, -0.248611, -0.223539, 0.06845, -0.14861, -0.07133, -0.100894, -0.080309, -0.132135, 0.093687, 0.107796, 0.099161, 0.083182, 0.077934, 0.076776, 0.045753, 0.36028, 0.051083, 0.086352, 0.096481, 0.052353, 0.069525, 0.077227, 0.064816, 0.068413, 0.053947, 0.092173, 0.0955, 0.095401, 0.095037, 0.078192, 0.103268, 0.101885, 0.103238, 0.102319, 0.10842]"
COc1cc(OC)c2c(c1OC)NC(=O)CC2CN,"[-0.127996, -0.192634, 0.194788, -0.387856, 0.237511, -0.179363, -0.132369, -0.170601, 0.122832, -0.006145, -0.220907, -0.141964, -0.400642, 0.601386, -0.58273, -0.292228, 0.025425, 0.028175, -0.68928, 0.090427, 0.098882, 0.10231, 0.137172, 0.108324, 0.097731, 0.100214, 0.10891, 0.095748, 0.094136, 0.310154, 0.120106, 0.125066, 0.064798, 0.067956, 0.036439, 0.276399, 0.279826]"
CC(OCc1ccccc1)C(=O)N(C1CC1)C(C)c1ccccn1,"[-0.394959, 0.114677, -0.285969, 0.014711, 0.056303, -0.128982, -0.089279, -0.097536, -0.085829, -0.144387, 0.4664, -0.513194, -0.231259, 0.080246, -0.254923, -0.231313, 0.118178, -0.381847, 0.212703, -0.169156, -0.034655, -0.162954, 0.098158, -0.381211, 0.119232, 0.115772, 0.120739, 0.047879, 0.063904, 0.081481, 0.111633, 0.101439, 0.103074, 0.103488, 0.103866, 0.040546, 0.113582, 0.12706, 0.120417, 0.121627, 0.060275, 0.11501, 0.118183, 0.122975, 0.108757, 0.105096, 0.117501, 0.082541]"
CC1N=c2ccccc2=C1C(=O)C(C)n1nc(-c2ccco2)oc1=O,"[-0.364101, 0.162394, -0.418205, 0.2322, -0.160418, -0.060564, -0.082068, -0.117028, 0.008699, -0.098534, 0.411044, -0.4268, 0.052762, -0.377358, -0.085264, -0.324367, 0.302322, 0.103057, -0.172911, -0.19816, 0.056575, -0.126674, -0.275331, 0.624537, -0.523282, 0.122622, 0.12241, 0.127568, 0.104977, 0.126868, 0.114875, 0.11521, 0.109286, 0.095422, 0.134397, 0.1235, 0.125377, 0.157624, 0.152824, 0.124513]"
C#CCOC(=O)Nc1ccc(OC(=O)OCC#C)cc1,"[-0.352312, -0.001431, 0.105998, -0.327307, 0.717996, -0.57313, -0.453291, 0.243077, -0.181445, -0.172585, 0.240445, -0.309968, 0.762536, -0.576164, -0.305214, 0.103293, -0.003577, -0.339323, -0.175611, -0.185225, 0.252865, 0.100185, 0.100385, 0.325114, 0.132555, 0.137559, 0.108307, 0.105156, 0.252741, 0.140625, 0.127747]"
O=C(O)[C@H]1CSC(c2cc3ccccc3cc2O)=N1,"[-0.540783, 0.661379, -0.54931, 0.042463, -0.174919, -0.091566, 0.224321, -0.094569, -0.133677, 0.052891, -0.137527, -0.114417, -0.087456, -0.153541, 0.09257, -0.275088, 0.294061, -0.478345, -0.389903, 0.434901, 0.101346, 0.11939, 0.119823, 0.11977, 0.111876, 0.10682, 0.105424, 0.110376, 0.13924, 0.38445]"
Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@H]3N)ncc2C(N)=O)c1,"[-0.37431, 0.174589, -0.195023, -0.079973, -0.206488, 0.248778, -0.375275, 0.439137, -0.536601, 0.54934, -0.408494, 0.131446, -0.23294, 0.074152, -0.299025, -0.002509, 0.122657, -0.716321, -0.48363, 0.157043, -0.320248, 0.607608, -0.711537, -0.588815, -0.26994, 0.116517, 0.11754, 0.117099, 0.104697, 0.102962, 0.113484, 0.295478, 0.30427, 0.06575, 0.086508, 0.099779, 0.065762, 0.043594, 0.075312, 0.047118, 0.053685, 0.28611, 0.292169, 0.086424, 0.358924, 0.33698, 0.126218]"
S=C1SCC2(N1Cc1ccccc1)COC(=O)C2,"[-0.434982, 0.192108, -0.024388, -0.229377, 0.237634, -0.126346, -0.055819, 0.073377, -0.149106, -0.090397, -0.105463, -0.08958, -0.13733, -0.016246, -0.276921, 0.624819, -0.522611, -0.384342, 0.141215, 0.123887, 0.091112, 0.1026, 0.11089, 0.107409, 0.105512, 0.108516, 0.103013, 0.090938, 0.097686, 0.167233, 0.164958]"
Cn1c(=O)nc2n1C(=O)N(c1cccc(Cl)c1)C2,"[-0.236331, -0.076713, 0.60377, -0.496224, -0.502763, 0.382055, -0.193234, 0.577387, -0.482532, -0.199663, 0.225156, -0.213618, -0.0504, -0.183529, 0.176961, -0.127458, -0.257939, -0.109433, 0.122819, 0.131788, 0.115623, 0.117678, 0.117035, 0.129885, 0.145233, 0.14045, 0.143998]"
O=C1c2ccccc2CCC1n1nnc2ccccc12,"[-0.446376, 0.397934, -0.093469, -0.075883, -0.11117, -0.059006, -0.163004, 0.109237, -0.166175, -0.17594, 0.011068, 0.045808, -0.09758, -0.276501, 0.111387, -0.133807, -0.110514, -0.080021, -0.166383, 0.070104, 0.110696, 0.113227, 0.109944, 0.114279, 0.10277, 0.095239, 0.101226, 0.094935, 0.100437, 0.12751, 0.109431, 0.109542, 0.121053]"
N#Cc1ccc(-c2cccc(Br)c2)n(N)c1=O,"[-0.449965, 0.300044, -0.123723, -0.000893, -0.246637, 0.165623, 0.0348, -0.135572, -0.055947, -0.131269, 0.123774, -0.119343, -0.177777, 0.059325, -0.52122, 0.443262, -0.531276, 0.13198, 0.143603, 0.121094, 0.118008, 0.128446, 0.135833, 0.292486, 0.295344]"
Cc1c2n(c3ccccc13)CCC1C2N(C)CCN1C,"[-0.335724, -0.027478, 0.033228, -0.082697, 0.105488, -0.192668, -0.108979, -0.136936, -0.129126, -0.044841, -0.009029, -0.199669, 0.080174, 0.025832, -0.20084, -0.22698, -0.053518, -0.053035, -0.215611, -0.224293, 0.112795, 0.107051, 0.107626, 0.109975, 0.097574, 0.097215, 0.101068, 0.084648, 0.068521, 0.102849, 0.094297, 0.052266, 0.044491, 0.100436, 0.098286, 0.074466, 0.08679, 0.058011, 0.054611, 0.068786, 0.105785, 0.096171, 0.072984]"
Clc1c(C2N=C(NC(=O)OC(C)C)N(C)C2)cccc1,"[-0.082122, 0.106573, 0.004782, 0.1284, -0.536137, 0.477687, -0.513389, 0.741481, -0.5645, -0.358478, 0.308095, -0.398843, -0.408078, -0.198903, -0.218241, -0.081882, -0.136055, -0.100952, -0.086763, -0.159373, 0.070175, 0.341053, 0.042379, 0.120189, 0.118561, 0.115771, 0.122522, 0.118346, 0.123224, 0.106176, 0.107487, 0.081231, 0.078809, 0.080749, 0.111393, 0.105545, 0.111277, 0.121812]"
[S+](O)(c1c(F)cccc1)C(C(=O)NC)c1nnsc1,"[0.692356, -0.474552, -0.215835, 0.306687, -0.139678, -0.202909, 0.007335, -0.093326, -0.049807, -0.244726, 0.536976, -0.566286, -0.331592, -0.172267, 0.11712, -0.136275, -0.152711, 0.285887, -0.216545, 0.460006, 0.166313, 0.12595, 0.134212, 0.130534, 0.160543, 0.324289, 0.105009, 0.133411, 0.107952, 0.201927]"
Cc1nn(C(C)C(=O)O)c(=O)c2nn(-c3ccccc3)c(C)c12,"[-0.398197, 0.261733, -0.288319, -0.007576, 0.012617, -0.366612, 0.644808, -0.537159, -0.54557, 0.425906, -0.529324, 0.030819, -0.293479, 0.100938, 0.143846, -0.152561, -0.078039, -0.095875, -0.080907, -0.166565, 0.180025, -0.392962, -0.174663, 0.1304, 0.131938, 0.129921, 0.113209, 0.112975, 0.129528, 0.129131, 0.422069, 0.1282, 0.115479, 0.110194, 0.113009, 0.127776, 0.137609, 0.140967, 0.134711]"
Clc1c2c(c(OC)cc1OC)C(=O)[C@]1(O2)C(=O)CC(=O)C[C@@H]1C,"[-0.073171, -0.106156, 0.233145, -0.292953, 0.331904, -0.169318, -0.135292, -0.40577, 0.283144, -0.175871, -0.129842, 0.394985, -0.452538, 0.032957, -0.232409, 0.459454, -0.432027, -0.389223, 0.54235, -0.488137, -0.303599, 0.045893, -0.3587, 0.119279, 0.106126, 0.105879, 0.131907, 0.107688, 0.108342, 0.119982, 0.152363, 0.177261, 0.13151, 0.124764, 0.083805, 0.120759, 0.115413, 0.116098]"
CCCN1CCCC2(C1)C(=O)Nc1ncc(Cl)cc12,"[-0.323609, -0.096342, -0.033593, -0.1899, -0.025272, -0.140051, -0.146719, -0.006862, -0.064425, 0.536789, -0.520451, -0.437687, 0.335095, -0.39342, 0.026087, 0.080543, -0.130127, -0.12854, -0.056137, 0.098566, 0.099157, 0.098195, 0.069728, 0.066242, 0.067604, 0.043948, 0.049326, 0.054757, 0.078464, 0.088096, 0.090922, 0.088535, 0.059646, 0.082107, 0.343402, 0.10621, 0.129716]"
Clc1ccc(SCC(=O)N2NC(=O)CC2)cc1,"[-0.143075, 0.157672, -0.156203, -0.106465, 0.056249, -0.120568, -0.277691, 0.503893, -0.560465, -0.065446, -0.338317, 0.579109, -0.606405, -0.277919, -0.025984, -0.104546, -0.150933, 0.142825, 0.131024, 0.151079, 0.130754, 0.342271, 0.142423, 0.146457, 0.089436, 0.098584, 0.124493, 0.137747]"
Clc1nnc(Nc2c(NC3=NNC(=O)C3)cccc2)cc1,"[-0.122168, 0.220363, -0.205033, -0.265117, 0.340076, -0.402973, 0.113939, 0.15519, -0.369521, 0.363101, -0.371846, -0.285637, 0.570067, -0.571485, -0.368118, -0.182527, -0.075371, -0.107726, -0.156294, -0.165699, -0.11803, 0.310512, 0.294808, 0.3237, 0.167176, 0.164835, 0.116907, 0.110128, 0.109166, 0.125311, 0.136726, 0.145541]"
CN(C(=O)c1ccn(C(F)F)n1)C1CCCc2ccccc21,"[-0.224034, -0.14061, 0.459577, -0.545125, 0.087893, -0.236567, -0.039728, 0.018526, 0.517347, -0.222541, -0.218286, -0.311907, 0.082483, -0.178794, -0.117144, -0.163979, 0.06825, -0.159422, -0.104871, -0.108762, -0.133858, -0.006237, 0.107381, 0.112797, 0.098875, 0.159032, 0.146454, 0.070199, 0.075308, 0.088947, 0.084789, 0.07565, 0.076531, 0.08211, 0.083555, 0.107204, 0.102423, 0.102972, 0.103565]"
O=[N+]([O-])c1cccc2nccc(NCCN3CCOCC3)c12,"[-0.39293, 0.588043, -0.38268, 0.032687, -0.133517, -0.059946, -0.15456, 0.224326, -0.42166, 0.135356, -0.242755, 0.242355, -0.409278, -0.011039, -0.074435, -0.19318, -0.074738, 0.047731, -0.328027, 0.042204, -0.07976, -0.09805, 0.142906, 0.128532, 0.128602, 0.093373, 0.137583, 0.266708, 0.079303, 0.073188, 0.07698, 0.068606, 0.071851, 0.064474, 0.052536, 0.075834, 0.050281, 0.070116, 0.068521, 0.094459]"
O=S1(=O)c2cccc3cccc(c23)N1CC(F)(F)F,"[-0.545106, 1.142386, -0.540433, -0.130035, -0.062559, -0.09115, -0.108249, 0.096957, -0.185684, -0.059411, -0.198569, 0.158376, -0.039233, -0.26693, -0.206978, 0.754293, -0.233117, -0.247284, -0.256851, 0.12979, 0.119946, 0.121682, 0.113652, 0.113429, 0.120425, 0.15152, 0.149135]"
O=C(O)c1coc(C(O)(C(=O)O)C(F)(F)F)n1,"[-0.533149, 0.635255, -0.5174, -0.03028, 0.072165, -0.149187, 0.344437, -0.042972, -0.484193, 0.61732, -0.486881, -0.507192, 0.707249, -0.21422, -0.230367, -0.221922, -0.38607, 0.41441, 0.154977, 0.408617, 0.449402]"
O=C(OCc1ccn(-c2ccccc2)n1)c1scnc1C1CC1,"[-0.512322, 0.594378, -0.271289, 0.02872, 0.164214, -0.272471, -0.071092, 0.142484, 0.14784, -0.168153, -0.07488, -0.11703, -0.077541, -0.187144, -0.353673, -0.251377, 0.09317, 0.033418, -0.338957, 0.239565, -0.071287, -0.21079, -0.215114, 0.095283, 0.09495, 0.145237, 0.132211, 0.118614, 0.11058, 0.106964, 0.109053, 0.123068, 0.144625, 0.103463, 0.114558, 0.116944, 0.115963, 0.117818]"
CNC(=O)Nc1ccc2nc(S(=O)(=O)C(C)C)sc2c1,"[-0.152769, -0.429652, 0.670366, -0.576798, -0.471589, 0.270756, -0.192576, -0.126808, 0.157134, -0.322458, -0.001712, 1.043613, -0.57073, -0.568931, -0.016204, -0.348874, -0.358448, 0.064437, 0.007049, -0.249658, 0.112288, 0.088738, 0.098561, 0.298777, 0.314696, 0.137402, 0.134243, 0.104348, 0.134544, 0.12114, 0.121159, 0.115693, 0.129026, 0.121401, 0.141835]"
COC1OC(CSCCC(N)C(=O)O)C(F)C1O,"[-0.121037, -0.296883, 0.278533, -0.343127, 0.144189, -0.215233, -0.111693, -0.153772, -0.17354, 0.068149, -0.685636, 0.624478, -0.539193, -0.524136, 0.117853, -0.202152, 0.089397, -0.535507, 0.085645, 0.087993, 0.103783, 0.039498, 0.061105, 0.118893, 0.114638, 0.117613, 0.092513, 0.086332, 0.089621, 0.093793, 0.29992, 0.302101, 0.378492, 0.056537, 0.070811, 0.380025]"
CCN(Cc1ccccc1N)S(=O)(=O)C(F)F,"[-0.365064, 0.038967, -0.286857, -0.041229, -0.047903, -0.120725, -0.148851, -0.088936, -0.230434, 0.2527, -0.666972, 1.0011, -0.502287, -0.540517, 0.265984, -0.166379, -0.170507, 0.116212, 0.112714, 0.111264, 0.069119, 0.091137, 0.095021, 0.07451, 0.094231, 0.10209, 0.103931, 0.118315, 0.31269, 0.322993, 0.093684]"
S=C(Nc1nc(NC(C)(C)C)nc(NC(C)C)n1)N,"[-0.533083, 0.515717, -0.447634, 0.596929, -0.660567, 0.595787, -0.442762, 0.408565, -0.41581, -0.417087, -0.415093, -0.573673, 0.572056, -0.424837, 0.265793, -0.394379, -0.397412, -0.609089, -0.627105, 0.326576, 0.299543, 0.116748, 0.117393, 0.12532, 0.115328, 0.113475, 0.114014, 0.112358, 0.115709, 0.111774, 0.304024, 0.049309, 0.118037, 0.112058, 0.114377, 0.113216, 0.11405, 0.113646, 0.35125, 0.345477]"
C[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)NC1C(C)(C)SC1(C)C,"[-0.374289, 0.098822, -0.41693, 0.507002, -0.541291, 0.115613, -0.700321, -0.372812, 0.70398, -0.538507, -0.552868, 0.512133, -0.571319, -0.404826, 0.036495, 0.213771, -0.392059, -0.389669, -0.254813, 0.208679, -0.389362, -0.39272, 0.125035, 0.120883, 0.121366, 0.080315, 0.298715, 0.078069, 0.301073, 0.291972, 0.122315, 0.144787, 0.421079, 0.293355, 0.075045, 0.130487, 0.117975, 0.113252, 0.114052, 0.114847, 0.120905, 0.126362, 0.115796, 0.112704, 0.119812, 0.116919, 0.118169]"
CC=CCc1nnc(C(=O)N2CCc3onc(C(N)=O)c3C2)o1,"[-0.329266, -0.040224, -0.131278, -0.22422, 0.406454, -0.318815, -0.237254, 0.233858, 0.415466, -0.502174, -0.147765, -0.023494, -0.222804, 0.203926, -0.055368, -0.235572, 0.023934, 0.600337, -0.677298, -0.558851, -0.109533, -0.030386, -0.195351, 0.113961, 0.114333, 0.113409, 0.09721, 0.105185, 0.132023, 0.13232, 0.094994, 0.090713, 0.11285, 0.12995, 0.350859, 0.35604, 0.114023, 0.097811]"
O=C(OCc1ccccc1)N1C(N)=NC(=O)[C@@H]1CC,"[-0.576332, 0.691356, -0.286588, 0.031531, 0.066225, -0.151312, -0.092799, -0.09949, -0.091787, -0.133669, -0.30712, 0.603366, -0.63633, -0.643033, 0.551876, -0.5049, 0.007055, -0.110355, -0.322207, 0.087079, 0.086002, 0.110738, 0.106722, 0.10368, 0.106973, 0.110931, 0.367813, 0.358658, 0.097591, 0.070641, 0.083762, 0.107574, 0.101596, 0.104753]"
CCNCc1nnnn1-c1c(Cl)ccc(C)c1Cl,"[-0.347715, 0.06084, -0.41161, -0.07053, 0.257034, -0.312245, -0.06583, -0.14151, 0.018118, 0.022361, 0.084248, -0.067931, -0.140861, -0.109003, 0.116585, -0.376172, 0.035336, -0.044403, 0.110715, 0.110038, 0.104976, 0.046103, 0.034664, 0.256832, 0.118013, 0.066618, 0.135279, 0.125921, 0.129839, 0.12616, 0.128128]"
COc1cc(/C=C2\CCC(C)(CN(C)C)C2=O)cc(OC)c1OC,"[-0.125934, -0.185429, 0.180661, -0.312983, 0.136908, -0.102364, -0.045272, -0.148166, -0.17504, 0.061497, -0.364615, -0.067301, -0.105465, -0.234891, -0.228264, 0.395292, -0.457782, -0.291824, 0.18007, -0.191238, -0.12628, 0.012762, -0.205708, -0.13975, 0.100285, 0.109702, 0.096508, 0.116695, 0.107431, 0.080232, 0.089395, 0.076312, 0.084621, 0.112652, 0.105498, 0.111038, 0.067374, 0.063624, 0.09246, 0.102419, 0.06643, 0.07006, 0.092907, 0.095657, 0.133738, 0.100346, 0.091964, 0.092209, 0.088042, 0.091261, 0.102259]"
CC(CNC(=O)C(C)(c1ccccc1)N1CCCC1)N1CCOCC1,"[-0.387243, 0.132236, -0.02184, -0.410615, 0.484253, -0.543164, 0.09768, -0.389611, 0.043938, -0.122059, -0.099312, -0.112095, -0.092338, -0.144764, -0.229427, -0.023171, -0.144821, -0.141444, -0.032699, -0.237381, -0.066738, 0.044285, -0.309094, 0.043417, -0.077542, 0.118348, 0.121784, 0.112393, 0.027485, 0.068632, 0.081723, 0.271473, 0.115499, 0.118603, 0.122589, 0.101938, 0.1043, 0.103068, 0.100787, 0.102426, 0.079493, 0.055987, 0.072044, 0.075819, 0.0616, 0.073966, 0.060813, 0.058181, 0.072596, 0.060839, 0.076476, 0.050882, 0.047109, 0.063587, 0.067237, 0.091871]"
Cc1nnc2n(CC3CCCO3)c(=O)c3ccccc3n12,"[-0.415872, 0.319439, -0.314068, -0.349016, 0.336312, -0.156221, -0.088772, 0.178862, -0.192392, -0.152479, 0.070652, -0.322582, 0.478303, -0.515697, -0.13201, -0.063844, -0.108996, -0.05052, -0.179196, 0.193416, -0.145537, 0.157328, 0.142684, 0.141931, 0.104045, 0.103059, 0.050505, 0.087002, 0.085449, 0.083831, 0.078355, 0.045069, 0.054668, 0.121987, 0.117629, 0.116767, 0.119909]"
C=CCNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@@H]12,"[-0.340849, -0.051625, 0.015521, -0.413858, 0.006357, -0.165082, 0.602695, -0.524271, -0.323906, 0.173965, -0.244368, 0.177771, -0.389431, -0.17506, -0.11991, -0.172894, 0.145168, -0.431867, -0.065852, -0.176035, -0.056004, 0.1304, 0.136644, 0.092289, 0.04287, 0.072944, 0.236208, 0.051523, 0.070565, 0.104575, 0.049985, 0.08639, 0.100541, 0.111668, 0.10782, 0.106976, 0.075575, 0.069083, 0.072251, 0.068584, 0.08416, 0.081558, 0.131939, 0.134877, 0.071008, 0.079878, 0.081363, 0.07786]"
O=C(O)c1ccoc1CSc1nnc(NCC2CCCO2)s1,"[-0.568053, 0.672237, -0.541041, -0.210233, -0.199367, 0.026205, -0.134294, 0.249498, -0.218877, -0.045304, 0.060773, -0.194974, -0.29681, 0.294233, -0.341611, -0.04667, 0.187619, -0.187355, -0.153967, 0.073891, -0.33208, -0.027019, 0.418903, 0.15203, 0.126391, 0.156379, 0.142903, 0.298337, 0.093401, 0.080713, 0.036337, 0.083918, 0.087305, 0.08566, 0.0743, 0.043842, 0.052781]"
COCc1nn2c(N)c(C#N)nnc2c1-c1ccccc1OC,"[-0.128936, -0.247452, 0.006501, 0.154067, -0.320668, 0.050129, 0.362477, -0.598988, -0.06865, 0.266722, -0.429565, -0.125166, -0.208096, 0.184662, -0.121476, -0.020577, -0.112466, -0.129796, -0.067347, -0.239093, 0.214654, -0.201349, -0.128563, 0.075727, 0.081072, 0.101592, 0.08956, 0.071158, 0.375793, 0.35913, 0.109779, 0.107976, 0.108518, 0.121845, 0.109403, 0.099783, 0.097638]"
COc1cc(=O)n(-c2ccccc2)c(=O)n1-c1ccccc1,"[-0.129002, -0.184714, 0.419772, -0.521915, 0.569769, -0.539564, -0.286949, 0.195419, -0.154645, -0.0931, -0.101599, -0.087414, -0.162567, 0.610991, -0.547023, -0.262081, 0.19148, -0.153846, -0.084439, -0.096714, -0.086913, -0.158978, 0.112982, 0.121382, 0.111434, 0.171625, 0.128701, 0.108025, 0.101408, 0.106227, 0.129298, 0.131415, 0.106949, 0.103614, 0.108142, 0.122829]"
CCN1CCC2(C(=O)N3CCCC3)CCN(S(C)(=O)=O)CCC12,"[-0.352162, 0.026124, -0.236263, -0.016128, -0.19734, 0.006876, 0.455468, -0.552708, -0.184371, -0.010117, -0.13736, -0.140907, -0.02288, -0.182126, 0.001994, -0.344952, 1.222529, -0.525, -0.594299, -0.603882, 0.000166, -0.203126, 0.063549, 0.102905, 0.105259, 0.105356, 0.035983, 0.067758, 0.057241, 0.045894, 0.080725, 0.088114, 0.062302, 0.076843, 0.080134, 0.072556, 0.082578, 0.076675, 0.07538, 0.059812, 0.087904, 0.097156, 0.078211, 0.058089, 0.183211, 0.182814, 0.179176, 0.068434, 0.083715, 0.089435, 0.089077, 0.054175]"
S=c1n2nc(SCc3ccccc3)nc2[nH]cc1C(=O)OCC,"[-0.356698, 0.212833, 0.06366, -0.349088, 0.290027, -0.026033, -0.180596, 0.1041, -0.148671, -0.091933, -0.102235, -0.090887, -0.144193, -0.516048, 0.426826, -0.278249, 0.103706, -0.211196, 0.596277, -0.513379, -0.298541, 0.122444, -0.363988, 0.117687, 0.118032, 0.113242, 0.107601, 0.106208, 0.106551, 0.110093, 0.348049, 0.1371, 0.067373, 0.072616, 0.11562, 0.112692, 0.118999]"
O=C(NC1CC1)c1c(Br)cnn1C1CC1,"[-0.547312, 0.517001, -0.413345, 0.151342, -0.264161, -0.261877, -0.077648, -0.03607, -0.064069, -0.070941, -0.267717, 0.167305, 0.050526, -0.248541, -0.237518, 0.288126, 0.091756, 0.123675, 0.120837, 0.119205, 0.119845, 0.141203, 0.101605, 0.122246, 0.127125, 0.12045, 0.126951]"
Brc1c(N)c([N+]([O-])=O)cc([N+]([O-])=O)c1,"[-0.058866, 0.001151, 0.276832, -0.575383, -0.041892, 0.590719, -0.380842, -0.396663, -0.117734, 0.040734, 0.58729, -0.395129, -0.391538, -0.117445, 0.34611, 0.332627, 0.150494, 0.149533]"
O=C1C(OC)=CC2C(=O)C1C(c1ccccc1)C2C,"[-0.437827, 0.397748, 0.095337, -0.176287, -0.134863, -0.198383, -0.116514, 0.46728, -0.445443, -0.243638, -0.040926, 0.079303, -0.155297, -0.089936, -0.111542, -0.086612, -0.147922, 0.027543, -0.355019, 0.098644, 0.114614, 0.097944, 0.132503, 0.108269, 0.125298, 0.078661, 0.104274, 0.103207, 0.105487, 0.102469, 0.111919, 0.063778, 0.101656, 0.111011, 0.113263]"
S(C1=NC[C@H]2N1[C@](C(=O)OC)(CC)[C@H]1C(=O)N(CC)C(=O)[C@@H]21)C,"[-0.005869, 0.265066, -0.450552, -0.030591, 0.117976, -0.260681, 0.08662, 0.538388, -0.49858, -0.226997, -0.127229, -0.136989, -0.32673, -0.190981, 0.512562, -0.476326, -0.233875, 0.050601, -0.354278, 0.515923, -0.507811, -0.177647, -0.353313, 0.087772, 0.086446, 0.065642, 0.110974, 0.103004, 0.114481, 0.099875, 0.092611, 0.110386, 0.113419, 0.105216, 0.127143, 0.084051, 0.082477, 0.120124, 0.114262, 0.113355, 0.119509, 0.135759, 0.152439, 0.13237]"
Brc1c(=O)[nH]c(=O)n([C@@H]2O[C@H](C#N)[C@@H](O)C2)c1,"[-0.066748, -0.14294, 0.554248, -0.527101, -0.464887, 0.643715, -0.574374, -0.205896, 0.317289, -0.296535, 0.132061, 0.243718, -0.404294, 0.231632, -0.567874, -0.309621, 0.057874, 0.351954, 0.068663, 0.119304, 0.05428, 0.392143, 0.134242, 0.13122, 0.127927]"
NC(C(=O)O)c1ccc(CP(=O)(O)O)c2ccccc12,"[-0.692099, 0.03517, 0.632635, -0.585284, -0.545492, 0.017048, -0.142852, -0.145943, 0.098432, -0.468924, 1.396536, -0.835825, -0.705705, -0.696749, 0.015794, -0.137164, -0.098412, -0.094858, -0.142738, 0.028003, 0.307629, 0.290779, 0.092507, 0.444285, 0.116601, 0.122785, 0.158338, 0.172228, 0.459173, 0.46039, 0.106323, 0.115523, 0.115301, 0.106565]"
N#Cc1c(C#C/C=C\C#Cc2ncccc2)cccc1,"[-0.436943, 0.27899, 0.008854, 0.119908, -0.133322, -0.042583, -0.048354, -0.045513, -0.046199, -0.150609, 0.28112, -0.365396, 0.100331, -0.144662, -0.038651, -0.165203, -0.114487, -0.068663, -0.084884, -0.100887, 0.129592, 0.129503, 0.092667, 0.122126, 0.117405, 0.120789, 0.116783, 0.118244, 0.118927, 0.131116]"
COC(=O)c1sc(N(C)C)c(S(=O)(=O)c2ccccc2)c1N,"[-0.121207, -0.264628, 0.5711, -0.568843, -0.346542, 0.005301, 0.162393, 0.012722, -0.225507, -0.226247, -0.383775, 1.073938, -0.595836, -0.582692, -0.100671, -0.078113, -0.090448, -0.075201, -0.08121, -0.085197, 0.351171, -0.605235, 0.098393, 0.105754, 0.098508, 0.118578, 0.13488, 0.098874, 0.130641, 0.112155, 0.11296, 0.118814, 0.115505, 0.111669, 0.111703, 0.114403, 0.343256, 0.328635]"
Cn1c(NC(=O)c2cccc(Oc3ccccn3)c2)cc(=O)[nH]c1=O,"[-0.218911, -0.166526, 0.401872, -0.4274, 0.556362, -0.480829, -0.03186, -0.120352, -0.065301, -0.185709, 0.271855, -0.254842, 0.421657, -0.253709, -0.010003, -0.183297, 0.10969, -0.417884, -0.22386, -0.482153, 0.613691, -0.567804, -0.507108, 0.646303, -0.592693, 0.146912, 0.114371, 0.115329, 0.290553, 0.121031, 0.112839, 0.140156, 0.148409, 0.113033, 0.120784, 0.082598, 0.132322, 0.175158, 0.355316]"
CCOC(=O)C1(c2ccccc2)CCCN(C)CC1C,"[-0.360785, 0.120749, -0.275539, 0.555505, -0.534086, -0.053459, 0.071199, -0.138088, -0.099493, -0.110029, -0.096389, -0.12368, -0.16455, -0.14427, -0.028774, -0.19832, -0.228328, -0.050809, 0.033686, -0.368435, 0.11572, 0.113911, 0.115217, 0.066119, 0.065354, 0.097998, 0.100052, 0.101237, 0.100382, 0.100441, 0.081637, 0.086381, 0.073556, 0.083461, 0.054884, 0.070171, 0.072647, 0.09966, 0.095289, 0.040109, 0.069688, 0.066397, 0.103354, 0.111655, 0.108576]"
CN1CCN(C(=O)C23CC4(C)CC(C)(CC(C)(C4)C2)C3)CC1,"[-0.230934, -0.186479, -0.04718, -0.047656, -0.154986, 0.446945, -0.573117, 0.051842, -0.219597, 0.193962, -0.384643, -0.229917, 0.199606, -0.389611, -0.230501, 0.197515, -0.386903, -0.234796, -0.226216, -0.227331, -0.043516, -0.058485, 0.097654, 0.072938, 0.100902, 0.058856, 0.071022, 0.06991, 0.079719, 0.084177, 0.085118, 0.104895, 0.105946, 0.103021, 0.079088, 0.077789, 0.106415, 0.103401, 0.106311, 0.079007, 0.080206, 0.104673, 0.105098, 0.103856, 0.081203, 0.078292, 0.074592, 0.089222, 0.077771, 0.090419, 0.066892, 0.090675, 0.08902, 0.063909]"
Cc1nc(-c2ccc(C3=NC4CC(C)(C)CNC(=O)C4N3)cc2)no1,"[-0.441277, 0.482372, -0.500608, 0.291523, 0.028926, -0.10626, -0.112574, 0.014061, 0.357551, -0.509844, 0.144304, -0.234243, 0.198897, -0.38631, -0.389318, -0.035012, -0.420316, 0.513628, -0.587535, 0.011658, -0.420456, -0.103488, -0.097597, -0.276919, -0.105734, 0.161014, 0.160961, 0.161818, 0.117925, 0.119939, 0.06407, 0.095022, 0.085398, 0.110916, 0.103555, 0.116541, 0.109018, 0.115085, 0.105996, 0.063765, 0.08364, 0.313515, 0.073891, 0.292862, 0.115164, 0.114476]"
O=C(O)CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1(O)C3,"[-0.580105, 0.716208, -0.560755, -0.337015, 0.039444, 0.038932, -0.1001, -0.245351, 0.291828, -0.179701, -0.242959, -0.110548, -0.023326, -0.192608, 0.055381, -0.197281, 0.047349, -0.188426, -0.262393, 0.314453, -0.563584, -0.265854, 0.427152, 0.126622, 0.130372, 0.108214, 0.143739, 0.137455, 0.117924, 0.059776, 0.079475, 0.070012, 0.05014, 0.073852, 0.073939, 0.050107, 0.080497, 0.074515, 0.091943, 0.089639, 0.381463, 0.092059, 0.087516]"
CNC(=O)c1nnsc1-n1cnc2ccccc12,"[-0.170059, -0.357128, 0.523728, -0.559146, -0.048288, -0.089512, -0.163029, 0.137382, 0.091353, -0.067392, 0.167036, -0.409212, 0.150848, -0.151611, -0.107171, -0.08846, -0.176341, 0.08857, 0.10118, 0.11753, 0.091172, 0.319513, 0.135078, 0.131347, 0.109399, 0.110907, 0.112302]"
c1csc(C2CN(c3ncnc4ccsc34)CCO2)n1,"[0.033904, -0.231474, 0.069692, 0.130971, 0.125258, -0.095242, -0.122316, 0.332745, -0.450694, 0.260609, -0.451163, 0.252983, -0.187791, -0.13715, 0.068974, -0.190472, -0.069574, 0.03915, -0.297511, -0.351989, 0.114001, 0.16527, 0.073292, 0.098492, 0.092913, 0.077053, 0.147235, 0.158845, 0.088278, 0.098542, 0.090376, 0.066794]"
O=c1cc(N2CCOCC2)oc2cccc(F)c12,"[-0.54129, 0.472257, -0.483818, 0.392929, -0.161004, -0.061026, 0.032245, -0.290698, 0.034256, -0.071282, -0.20805, 0.276468, -0.241536, -0.025036, -0.262402, 0.323299, -0.140399, -0.254227, 0.16029, 0.08094, 0.100898, 0.059244, 0.085212, 0.082814, 0.057729, 0.101477, 0.07986, 0.139837, 0.115219, 0.145796]"
s1c(CN2c3c(cccc3)C(=O)N[C@@H]3[C@H]2C=CC3)ccc1,"[0.058585, 0.005713, -0.050845, -0.229161, 0.163028, -0.117763, -0.091177, -0.114103, -0.07273, -0.179034, 0.552877, -0.573479, -0.450257, 0.130094, 0.07676, -0.179799, -0.090163, -0.171737, -0.173544, -0.116685, -0.199745, 0.10355, 0.085708, 0.113478, 0.108658, 0.10473, 0.106678, 0.297957, 0.047904, 0.029518, 0.111077, 0.111248, 0.098233, 0.099237, 0.126675, 0.125886, 0.152626]"
CN(C)CCCN1c2ccccc2Sc2cscc21,"[-0.223633, -0.131016, -0.232133, -0.021542, -0.186591, -0.017654, -0.132909, 0.148119, -0.192555, -0.093683, -0.125596, -0.129876, -0.028229, -0.0336, -0.018928, -0.241727, 0.094128, -0.31684, 0.149244, 0.102471, 0.07552, 0.094467, 0.07383, 0.096594, 0.099297, 0.067601, 0.044744, 0.090154, 0.080084, 0.073213, 0.079297, 0.110802, 0.106479, 0.108312, 0.116508, 0.165502, 0.150148]"
CC(C(N)=O)S(=O)(=O)c1nnc(-c2cccs2)n1C1CC1,"[-0.344323, -0.210914, 0.63105, -0.701295, -0.553197, 1.039159, -0.573796, -0.537603, 0.051791, -0.236242, -0.271979, 0.250482, -0.074436, -0.123389, -0.112744, -0.175761, 0.10027, -0.043304, 0.076331, -0.243937, -0.236801, 0.139044, 0.128503, 0.121118, 0.151222, 0.34824, 0.359361, 0.137276, 0.131706, 0.157533, 0.091931, 0.127681, 0.126096, 0.138414, 0.132513]"
Cn1c2ccc(Cl)cc2c2oc(-c3nnn[nH]3)cc(=O)c12,"[-0.226218, 0.034952, 0.116993, -0.159814, -0.137985, 0.136494, -0.140279, -0.162971, -0.068075, 0.13598, -0.117713, 0.205496, 0.231871, -0.285676, -0.073213, -0.087597, -0.174142, -0.334383, 0.420571, -0.503801, -0.091674, 0.11217, 0.112333, 0.135539, 0.130756, 0.129382, 0.141583, 0.345572, 0.17385]"
Cc1nc(-c2ccc(F)cc2)c(Cc2nnc(N)o2)s1,"[-0.394672, 0.270897, -0.406686, 0.123206, 0.026263, -0.095697, -0.231605, 0.301562, -0.16918, -0.226056, -0.088531, -0.040748, -0.232649, 0.351149, -0.282446, -0.426087, 0.57493, -0.684952, -0.283411, -0.026448, 0.140167, 0.147378, 0.139849, 0.118161, 0.142259, 0.141284, 0.100274, 0.138702, 0.137303, 0.370609, 0.365176]"
O=C(O)c1cccc2ncnc(Nc3ccccc3)c12,"[-0.527615, 0.649944, -0.527027, -0.070897, -0.097602, -0.071787, -0.132832, 0.238583, -0.464521, 0.272908, -0.450218, 0.393312, -0.376914, 0.233468, -0.182725, -0.085573, -0.121374, -0.082281, -0.197818, -0.113217, 0.425977, 0.119842, 0.119832, 0.124722, 0.080793, 0.283486, 0.121401, 0.107289, 0.103461, 0.102401, 0.124983]"
CSc1ccccc1NC(=O)c1nnn2cc(C)[nH]c(=O)c12,"[-0.340492, -0.091293, -0.026963, -0.120893, -0.108648, -0.079751, -0.169203, 0.210617, -0.420198, 0.533611, -0.514982, 0.000601, -0.221233, -0.144802, 0.20253, -0.225683, 0.280939, -0.406781, -0.384582, 0.51992, -0.522564, -0.05647, 0.132575, 0.148813, 0.128935, 0.111284, 0.108739, 0.10992, 0.134651, 0.284411, 0.155108, 0.142245, 0.142558, 0.146543, 0.34054]"
Cn1c(C(=O)O)cc(N2CCC(O)C2)c1Br,"[-0.215962, 0.046308, -0.056348, 0.616315, -0.5767, -0.539385, -0.246565, 0.061745, -0.183188, -0.012125, -0.201667, 0.261947, -0.584273, -0.107569, 0.029824, -0.041631, 0.124901, 0.125839, 0.112258, 0.419854, 0.154569, 0.059474, 0.045541, 0.099342, 0.089449, 0.015679, 0.374828, 0.068303, 0.059238]"
COc1ccc(C(=O)Nc2nc(S(C)(=O)=O)ns2)c(OC)c1,"[-0.135073, -0.193455, 0.318846, -0.253356, -0.037838, -0.217979, 0.563226, -0.502887, -0.400965, 0.346604, -0.446169, 0.206177, 1.133508, -0.513565, -0.577679, -0.577409, -0.406668, 0.177777, 0.292228, -0.19138, -0.128422, -0.38549, 0.104761, 0.104262, 0.116214, 0.140895, 0.123287, 0.319599, 0.180281, 0.18424, 0.186905, 0.108363, 0.107448, 0.118687, 0.135028]"
C#CCN(CC#Cc1ccncc1)C(=O)OC(C)(C)C,"[-0.368978, 0.008811, 0.005766, -0.246726, 0.024572, -0.074124, -0.149495, 0.181213, -0.183708, 0.096046, -0.349675, 0.09459, -0.18476, 0.672401, -0.58115, -0.347945, 0.455513, -0.438427, -0.441572, -0.423454, 0.249394, 0.11421, 0.102213, 0.123721, 0.094316, 0.129608, 0.088782, 0.09209, 0.130344, 0.12885, 0.123692, 0.127905, 0.126141, 0.129475, 0.123131, 0.121713, 0.12231, 0.123208]"
Cc1c(N)cccc1Sc1nnnn1C1CCCC1,"[-0.364964, 0.006867, 0.252126, -0.65301, -0.21582, -0.063048, -0.178036, 0.009733, -0.028837, 0.175964, -0.317794, -0.081333, -0.144115, 0.057074, 0.117815, -0.177598, -0.111769, -0.109424, -0.183279, 0.119735, 0.111641, 0.127003, 0.322598, 0.314387, 0.121414, 0.10862, 0.114894, 0.060346, 0.085489, 0.087449, 0.073059, 0.06519, 0.06421, 0.073041, 0.068469, 0.091906]"
COc1ccc(O[C@H](CC(C)C)[C@H]2CCNC2)c(C)n1,"[-0.124163, -0.238578, 0.390127, -0.255211, -0.137095, 0.132639, -0.273856, 0.172432, -0.249101, 0.132129, -0.365631, -0.360063, -0.056609, -0.180168, 0.016266, -0.443878, -0.021479, 0.230241, -0.387728, -0.462949, 0.094092, 0.103333, 0.094598, 0.138397, 0.120011, 0.043785, 0.081449, 0.094904, 0.039383, 0.097983, 0.10454, 0.104075, 0.103363, 0.100484, 0.10203, 0.05718, 0.076426, 0.073328, 0.064524, 0.049378, 0.235489, 0.074438, 0.055705, 0.118614, 0.127626, 0.127538]"
CC1C=CC2=CCCC(O)C2C1CCC(O)CC(O)CC(=O)O,"[-0.355562, 0.057301, -0.122088, -0.167648, 0.068986, -0.173939, -0.102464, -0.208344, 0.234916, -0.576505, -0.105766, -0.022856, -0.156694, -0.216108, 0.258437, -0.53866, -0.255326, 0.290355, -0.572905, -0.377609, 0.70299, -0.583843, -0.561531, 0.10272, 0.104916, 0.102537, 0.053165, 0.092574, 0.104092, 0.096111, 0.076782, 0.07628, 0.082414, 0.080672, 0.05205, 0.368304, 0.069477, 0.052851, 0.060551, 0.071382, 0.085548, 0.0938, 0.034329, 0.387044, 0.104375, 0.099772, 0.028739, 0.389647, 0.125788, 0.123603, 0.36534]"
Brc1c2c(Cl)c(Cl)ccc2[nH]c(=O)c1O,"[-0.05136, -0.014639, -0.061875, 0.063268, -0.074391, 0.07587, -0.103682, -0.118671, -0.186139, 0.21283, -0.36902, 0.467845, -0.553376, 0.126026, -0.432915, 0.135807, 0.138489, 0.343667, 0.402264]"
N=C(NC1CCCCC1)N(Cc1ccsc1)C1CC1,"[-0.814898, 0.548354, -0.471448, 0.167333, -0.174874, -0.11053, -0.12619, -0.112033, -0.182786, -0.253883, -0.049834, 0.066982, -0.167603, -0.182356, 0.108156, -0.240397, 0.093807, -0.261433, -0.242762, 0.303716, 0.279581, 0.038345, 0.075098, 0.076089, 0.049191, 0.062524, 0.065503, 0.058745, 0.061413, 0.062304, 0.069288, 0.075718, 0.088436, 0.082263, 0.12602, 0.150319, 0.156502, 0.049892, 0.115573, 0.121625, 0.113613, 0.124638]"
Fc1c(NN=C2C(=O)CC(C)(C)CC2=O)c(F)ccc1,"[-0.135431, 0.249209, -0.057058, -0.099684, -0.057785, -0.124847, 0.442661, -0.490502, -0.318336, 0.250071, -0.387034, -0.389304, -0.314013, 0.444853, -0.482855, 0.258867, -0.132653, -0.245151, -0.026904, -0.245073, 0.277026, 0.118216, 0.122227, 0.112108, 0.111181, 0.109549, 0.11932, 0.107593, 0.116781, 0.126477, 0.120135, 0.151525, 0.120188, 0.148645]"
COc1cc2c(cc1OC)CC(=O)N(CC=Cc1ccccc1)C=C2,"[-0.130165, -0.195631, 0.150354, -0.273855, 0.053116, 0.082374, -0.288073, 0.163756, -0.193881, -0.13079, -0.28584, 0.521647, -0.565676, -0.123004, -0.026928, -0.112611, -0.153705, 0.105757, -0.151567, -0.092848, -0.109409, -0.094912, -0.146371, -0.020007, -0.21241, 0.110641, 0.09622, 0.096688, 0.121991, 0.124285, 0.09854, 0.097491, 0.11031, 0.111565, 0.127568, 0.101543, 0.085057, 0.10846, 0.1114, 0.108236, 0.101061, 0.103476, 0.104202, 0.10632, 0.089255, 0.11637]"
O=C(O)C1CC12CCN(C(=O)OCc1ccccc1)C2,"[-0.586805, 0.685084, -0.54945, -0.224481, -0.267247, 0.155475, -0.20107, -0.010896, -0.216301, 0.648921, -0.608459, -0.307948, 0.037498, 0.067593, -0.15237, -0.091949, -0.105514, -0.097405, -0.134926, -0.05862, 0.426802, 0.126405, 0.129848, 0.131125, 0.093962, 0.092806, 0.06636, 0.088277, 0.08186, 0.082965, 0.109056, 0.102185, 0.10379, 0.104829, 0.109625, 0.094058, 0.074915]"
Cc1ccccc1S(=O)C1CCN(C(=O)OC(C)(C)C)C1,"[-0.388922, 0.141894, -0.15491, -0.076873, -0.103618, -0.084381, -0.104236, 0.519182, -0.613252, -0.089252, -0.168724, -0.005948, -0.226794, 0.666175, -0.598921, -0.357828, 0.455107, -0.440811, -0.438836, -0.423652, -0.038722, 0.129283, 0.116613, 0.122799, 0.111761, 0.107281, 0.109583, 0.114289, 0.110204, 0.083639, 0.09917, 0.075295, 0.069742, 0.121039, 0.125676, 0.128401, 0.125597, 0.129617, 0.122136, 0.121146, 0.121324, 0.120575, 0.068829, 0.099325]"
O(C1=CC=CN2C1=NC(C)C2CC#N)Cc1ccccc1,"[-0.196591, 0.153813, -0.212881, -0.192417, -0.013162, -0.095054, 0.258535, -0.526248, 0.173234, -0.382558, 0.085784, -0.21999, 0.342127, -0.473462, 0.024853, 0.072818, -0.144524, -0.090455, -0.112911, -0.095538, -0.160256, 0.132264, 0.121294, 0.110801, 0.056356, 0.125678, 0.113183, 0.112763, 0.069663, 0.136403, 0.143903, 0.077688, 0.077795, 0.106871, 0.104903, 0.102771, 0.103196, 0.109352]"
CS(=O)(=O)N=C(N)CCSCc1csc(N=C(N)N)n1,"[-0.526511, 1.303606, -0.626629, -0.651576, -0.681786, 0.562461, -0.651663, -0.232722, -0.127881, -0.139844, -0.199201, 0.240591, -0.324388, 0.00395, 0.370717, -0.627528, 0.695765, -0.701784, -0.673582, -0.474406, 0.194867, 0.185109, 0.185162, 0.355369, 0.304614, 0.108498, 0.117632, 0.095007, 0.125968, 0.138558, 0.108878, 0.159312, 0.353742, 0.352074, 0.329693, 0.34793]"
CCOc1c(Cl)c(O)c(CN)c(OCC)c1Cl,"[-0.358351, 0.121526, -0.266898, 0.15983, -0.097209, -0.07227, 0.242785, -0.459473, -0.125823, 0.072819, -0.693515, 0.160593, -0.260818, 0.116614, -0.360397, -0.072845, -0.069326, 0.113652, 0.117092, 0.116732, 0.050888, 0.049913, 0.391416, 0.04029, 0.075237, 0.270896, 0.285287, 0.056919, 0.048541, 0.119466, 0.112578, 0.113851]"
CC(C)C(N)C1(Cc2ccccc2Br)CC1,"[-0.356219, 0.083096, -0.366467, 0.139528, -0.694599, 0.117728, -0.208998, 0.078652, -0.133702, -0.09768, -0.093059, -0.141022, 0.055678, -0.113003, -0.268384, -0.271783, 0.098189, 0.099321, 0.096784, 0.0436, 0.096648, 0.10253, 0.106717, 0.017447, 0.279905, 0.261128, 0.086931, 0.088389, 0.112875, 0.105773, 0.112346, 0.118696, 0.109648, 0.11303, 0.11386, 0.106418]"
CC(C)N1c2sc(-c3ccsc3)nc2CC1C(=O)NC1CC1,"[-0.394688, 0.21894, -0.383342, -0.169432, 0.042248, -0.013748, 0.116692, 0.032091, -0.155171, -0.187942, 0.101466, -0.224977, -0.367354, 0.103841, -0.198302, 0.006917, 0.506878, -0.54846, -0.429856, 0.152287, -0.265696, -0.269197, 0.108696, 0.121152, 0.110761, 0.053281, 0.119448, 0.119477, 0.109823, 0.126039, 0.154342, 0.154469, 0.105936, 0.10546, 0.07551, 0.296568, 0.090265, 0.119111, 0.118783, 0.119332, 0.118353]"
CC(C)Cn1ccnc(SC(C)C(=O)O)c1=O,"[-0.362659, 0.103305, -0.361833, -0.070994, -0.044843, 0.004337, -0.04169, -0.263459, 0.071144, -0.111359, -0.070534, -0.34484, 0.670077, -0.559241, -0.538068, 0.411759, -0.530039, 0.113194, 0.110076, 0.105156, 0.044505, 0.103308, 0.11118, 0.11212, 0.106233, 0.089475, 0.122461, 0.10988, 0.115932, 0.118138, 0.123886, 0.120807, 0.432587]"
N#Cc1cnn(-c2cccc(Cl)c2)c1-n1cccc1,"[-0.450184, 0.308205, -0.141126, 0.006658, -0.274675, 0.071727, 0.167282, -0.171146, -0.044971, -0.160563, 0.172477, -0.123053, -0.219232, 0.192505, -0.022104, -0.072463, -0.178912, -0.175769, -0.077685, 0.144923, 0.128238, 0.117633, 0.136239, 0.148615, 0.126004, 0.134754, 0.134242, 0.12238]"
NCc1ncc(Cc2ccccc2Br)o1,"[-0.670435, -0.027931, 0.355341, -0.43928, -0.127815, 0.203689, -0.23005, 0.075633, -0.140289, -0.096187, -0.086064, -0.13893, 0.05015, -0.110994, -0.238068, 0.287756, 0.294101, 0.098271, 0.09767, 0.144793, 0.122115, 0.118001, 0.115003, 0.108648, 0.112988, 0.121882]"
S(=O)(=O)(c1ccccc1)C1c2ncc(C)cc2CCC1,"[1.04755, -0.58865, -0.570807, -0.100218, -0.083637, -0.094282, -0.073488, -0.09515, -0.084111, -0.182302, 0.168189, -0.348043, 0.022647, 0.11953, -0.37464, -0.174579, 0.044087, -0.166242, -0.113455, -0.143458, 0.121675, 0.113355, 0.109515, 0.113905, 0.119832, 0.125614, 0.092804, 0.121658, 0.12373, 0.121094, 0.119403, 0.088037, 0.090602, 0.079619, 0.083277, 0.084016, 0.082925]"
N[C@H](C(=O)O)[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,"[-0.70254, 0.008635, 0.669311, -0.571368, -0.539864, 0.079416, -0.316718, 0.220948, -0.188259, 0.116384, -0.370648, 0.599162, -0.593006, -0.477977, 0.641082, -0.600215, 0.08445, -0.537737, 0.144623, -0.539988, 0.296606, 0.297069, 0.09067, 0.436041, 0.061937, 0.07092, 0.134153, 0.168045, 0.368232, 0.077368, 0.399574, 0.083892, 0.389802]"
CCCOc1cc(Br)cn(CC#N)c1=O,"[-0.326512, -0.10859, 0.063471, -0.206402, 0.137848, -0.244675, 0.059931, -0.103681, -0.078826, -0.047381, -0.061932, 0.306346, -0.433687, 0.408735, -0.540165, 0.101245, 0.105189, 0.099997, 0.084365, 0.083255, 0.068553, 0.068586, 0.140046, 0.130594, 0.140676, 0.153015]"
CC(CCn1cccn1)OC(=O)c1ccsc1,"[-0.411212, 0.263717, -0.222083, -0.049001, 0.173074, -0.100833, -0.246382, -0.019298, -0.343244, -0.313695, 0.587172, -0.531298, -0.083297, -0.119779, -0.190816, 0.138594, -0.183301, 0.123656, 0.123992, 0.124484, 0.048217, 0.093884, 0.10304, 0.084194, 0.100093, 0.134077, 0.13952, 0.118231, 0.137285, 0.158541, 0.16247]"
O=C(O)c1nn2cc(-c3cccs3)nc2s1,"[-0.522616, 0.638908, -0.527507, -0.009555, -0.183155, 0.147535, -0.181198, 0.161562, -0.028431, -0.15829, -0.115378, -0.193889, 0.094957, -0.431382, 0.196943, 0.09681, 0.442585, 0.160774, 0.129978, 0.12753, 0.153818]"
COCN(c1ncc(Br)cn1)S(C)(=O)=O,"[-0.12998, -0.267403, 0.160932, -0.374722, 0.495823, -0.389848, 0.119919, -0.021934, -0.11078, 0.110029, -0.417611, 1.261642, -0.532709, -0.581344, -0.574583, 0.106259, 0.088258, 0.090803, 0.071607, 0.084545, 0.112129, 0.110413, 0.191127, 0.207427, 0.189999]"
CCc1nc(C(=O)CCC(=O)O)sc1C(=O)O,"[-0.311506, -0.141985, 0.260642, -0.334015, 0.048658, 0.456077, -0.441298, -0.221129, -0.260169, 0.70983, -0.571886, -0.552471, 0.151036, -0.225335, 0.666494, -0.559787, -0.518435, 0.105441, 0.108728, 0.100162, 0.094472, 0.099271, 0.119737, 0.120071, 0.126065, 0.117413, 0.419981, 0.433935]"
NCCNc1cccc2cccc(S(=O)(=O)O)c12,"[-0.689049, 0.037468, -0.025627, -0.396578, 0.17496, -0.179737, -0.078298, -0.160139, 0.075909, -0.105346, -0.094361, -0.072338, -0.141828, 1.255578, -0.635627, -0.564448, -0.626439, -0.001112, 0.271549, 0.285762, 0.069601, 0.0518, 0.064882, 0.066828, 0.259448, 0.125178, 0.11212, 0.114749, 0.117545, 0.118517, 0.130905, 0.43813]"
COn1c(=O)c(=O)n(OCc2ccccc2)c2ccccc12,"[-0.167787, -0.124882, -0.00731, 0.3589, -0.445844, 0.34706, -0.443343, 0.007717, -0.16352, -0.010136, 0.072212, -0.139483, -0.089551, -0.100628, -0.087865, -0.144416, 0.060768, -0.157748, -0.095605, -0.088009, -0.161076, 0.06912, 0.1247, 0.101638, 0.111806, 0.076489, 0.090696, 0.103638, 0.106429, 0.103186, 0.103271, 0.112681, 0.122876, 0.115693, 0.11364, 0.124682]"
COCCC(C)C(=O)Nc1nnc2cc(C)ccn12,"[-0.141232, -0.240077, 0.052462, -0.194632, -0.045377, -0.350453, 0.555732, -0.52392, -0.47525, 0.363552, -0.311378, -0.334717, 0.261809, -0.257227, 0.188509, -0.377599, -0.219652, 0.034562, -0.063327, 0.089375, 0.100847, 0.085793, 0.06553, 0.057905, 0.100615, 0.091104, 0.082949, 0.108844, 0.112751, 0.109532, 0.293877, 0.148494, 0.124483, 0.125653, 0.124503, 0.134733, 0.121228]"
CN(C)C(Cn1cncn1)=C1N=C(c2c(F)cccc2F)OC1=O,"[-0.253099, 0.084984, -0.230375, 0.166816, -0.128434, 0.145123, 0.092777, -0.428756, 0.14823, -0.33648, -0.122068, -0.414926, 0.389974, -0.249024, 0.311595, -0.137098, -0.257813, -0.01303, -0.261213, 0.313705, -0.140209, -0.296454, 0.518005, -0.535526, 0.129046, 0.103321, 0.113055, 0.11879, 0.118377, 0.114782, 0.13392, 0.122667, 0.14316, 0.121825, 0.149897, 0.115903, 0.148554]"
CCCCc1noc([C@@H]2OC(C(=O)O)=C[C@@H](N)[C@H]2NC(C)=O)n1,"[-0.328857, -0.074627, -0.111093, -0.200231, 0.354725, -0.286014, -0.074622, 0.356853, 0.071869, -0.218863, 0.096193, 0.614278, -0.556267, -0.511743, -0.264488, 0.179001, -0.677627, 0.061696, -0.455236, 0.631859, -0.477164, -0.577254, -0.491042, 0.101681, 0.098646, 0.097886, 0.064145, 0.064164, 0.071665, 0.077908, 0.106316, 0.111293, 0.093186, 0.425765, 0.1424, 0.078263, 0.301971, 0.283151, 0.09229, 0.285199, 0.144174, 0.149524, 0.149028]"
Cc1ccccc1-n1c2c(c(=O)[nH]c1=O)CN(Cc1ccccc1)CN2,"[-0.368459, 0.091704, -0.152968, -0.085247, -0.095348, -0.149695, 0.120753, -0.262495, 0.336604, -0.306812, 0.55347, -0.566873, -0.497567, 0.659825, -0.586193, -0.014852, -0.220595, -0.069952, 0.078077, -0.156825, -0.091952, -0.110601, -0.097295, -0.138026, 0.121755, -0.405743, 0.128038, 0.114168, 0.131553, 0.112515, 0.108197, 0.11093, 0.131412, 0.346221, 0.088598, 0.054857, 0.061164, 0.09176, 0.107133, 0.100735, 0.102668, 0.104023, 0.101074, 0.052954, 0.081774, 0.285537]"
O=S(=O)(CCn1ccnc1)c1ccc(Br)cc1,"[-0.577965, 1.088274, -0.578611, -0.339577, -0.01079, 0.025425, -0.145045, -0.049269, -0.410397, 0.075742, -0.118206, -0.062456, -0.130234, 0.133148, -0.110782, -0.128242, -0.054176, 0.155017, 0.14409, 0.108477, 0.087724, 0.138438, 0.119447, 0.113662, 0.128754, 0.135145, 0.134885, 0.127521]"
Cc1noc(C2CCOC3CCN(Cc4nccs4)CC23)n1,"[-0.408559, 0.408676, -0.32079, -0.094114, 0.385924, -0.086026, -0.191546, 0.068609, -0.335603, 0.194805, -0.20543, -0.024429, -0.208773, -0.094976, 0.182336, -0.358531, 0.032463, -0.23039, 0.051601, -0.07129, -0.080114, -0.498981, 0.149424, 0.146998, 0.145394, 0.106915, 0.101817, 0.095892, 0.046143, 0.07014, 0.028028, 0.104897, 0.0855, 0.068809, 0.05472, 0.084726, 0.102595, 0.108998, 0.161491, 0.069984, 0.076558, 0.076109]"
CN(C)CC1(C)C(=O)c2ccccc2OC1c1ccccc1,"[-0.236498, -0.102532, -0.226699, -0.066146, -0.004737, -0.367046, 0.410401, -0.438813, -0.176574, -0.060746, -0.140401, -0.044102, -0.221292, 0.264163, -0.253742, 0.114548, 0.044826, -0.12417, -0.093281, -0.10217, -0.093183, -0.142144, 0.091693, 0.100717, 0.069006, 0.096522, 0.073923, 0.094274, 0.07287, 0.058976, 0.11772, 0.114784, 0.11313, 0.112069, 0.108572, 0.10428, 0.136582, 0.062148, 0.112452, 0.104022, 0.102566, 0.104427, 0.109606]"
Cc1ncncc1C1NCCCC1NC(=O)OC(C)(C)C,"[-0.417572, 0.321885, -0.424885, 0.252179, -0.392155, 0.09927, -0.10636, 0.081425, -0.445171, 0.011807, -0.144481, -0.174288, 0.133777, -0.510271, 0.726567, -0.58143, -0.375246, 0.452595, -0.439766, -0.423006, -0.439333, 0.141445, 0.133575, 0.131049, 0.077365, 0.081732, 0.05658, 0.253552, 0.036441, 0.066454, 0.076157, 0.087023, 0.091606, 0.08352, 0.067669, 0.302015, 0.121389, 0.12459, 0.126748, 0.11995, 0.120299, 0.121783, 0.126135, 0.125191, 0.122193]"
FC(F)(F)c1ccnc(Br)c1OC1CC1,"[-0.242765, 0.771155, -0.246161, -0.247405, -0.175922, -0.115035, 0.094387, -0.312069, 0.136174, -0.088877, 0.186375, -0.210835, 0.157871, -0.256734, -0.276851, 0.136933, 0.09893, 0.077933, 0.135461, 0.121127, 0.132281, 0.124029]"
COc1ccc(COC2(CN)CCC(C)CC2)cc1,"[-0.128324, -0.221295, 0.255812, -0.220579, -0.120729, 0.028193, 0.026704, -0.331143, 0.270542, -0.02037, -0.681703, -0.207026, -0.147191, 0.083288, -0.366237, -0.145054, -0.212865, -0.103053, -0.239225, 0.093645, 0.093305, 0.107271, 0.125854, 0.103658, 0.063184, 0.067352, 0.046796, 0.058665, 0.271326, 0.28515, 0.076795, 0.088082, 0.069263, 0.066944, 0.034698, 0.100763, 0.101224, 0.095638, 0.075716, 0.061629, 0.083494, 0.081173, 0.111047, 0.117581]"
Cc1cc(=O)[nH]c(Nn2ccc3c(cnc4ncnn34)c2=O)n1,"[-0.406441, 0.396567, -0.427106, 0.596199, -0.572342, -0.448398, 0.523064, -0.354078, 0.031152, 0.075761, -0.268782, 0.234263, -0.207381, 0.162335, -0.383941, 0.420744, -0.474078, 0.191561, -0.313946, 0.052307, 0.458082, -0.521874, -0.522607, 0.138541, 0.13408, 0.140709, 0.160585, 0.353485, 0.303709, 0.138877, 0.151377, 0.108345, 0.129231]"
CC(CCN)N1C2=NCCCC2N=C1C1CCCCN1,"[-0.388768, 0.178739, -0.207757, 0.08731, -0.700558, -0.195026, 0.303723, -0.456175, 0.02, -0.147667, -0.144661, 0.091653, -0.531932, 0.299527, 0.088358, -0.167831, -0.106958, -0.152074, 0.025159, -0.414195, 0.109507, 0.111771, 0.110036, 0.044469, 0.081936, 0.078928, 0.0474, 0.033042, 0.27951, 0.277986, 0.06327, 0.053665, 0.072686, 0.072457, 0.081047, 0.078111, 0.081302, 0.044612, 0.085769, 0.074996, 0.069117, 0.071443, 0.074965, 0.080536, 0.04401, 0.045248, 0.251316]"
COc1ccccc1-n1ncc(C(=O)O)c1C(C)(C)C,"[-0.127069, -0.189771, 0.200785, -0.229864, -0.056715, -0.126279, -0.133283, 0.035017, 0.102574, -0.319068, 0.014678, -0.248312, 0.668646, -0.558471, -0.559503, 0.121105, 0.231369, -0.389435, -0.388233, -0.388003, 0.099481, 0.111116, 0.1, 0.123715, 0.109671, 0.111117, 0.13039, 0.12782, 0.415431, 0.104292, 0.117947, 0.10871, 0.11684, 0.106891, 0.114661, 0.118555, 0.114191, 0.109003]"
O=c1oc2c3c(ccc2cc1)OC(C)(C)C(O)=C3C=NNC(=O)N,"[-0.5469, 0.606721, -0.238862, 0.22026, -0.147691, 0.25613, -0.231128, -0.103005, -0.060502, -0.003723, -0.31066, -0.262381, 0.319958, -0.426694, -0.417523, 0.227388, -0.42293, -0.138781, 0.059247, -0.177752, -0.342972, 0.722037, -0.60075, -0.764047, 0.139386, 0.11706, 0.122449, 0.15494, 0.133008, 0.12717, 0.136766, 0.129216, 0.131823, 0.131158, 0.357174, 0.098179, 0.295841, 0.347733, 0.362656]"
CC(C)Cn1ncc(C(=O)N(C)c2nc3ccccc3o2)c1C1CC1,"[-0.366509, 0.102747, -0.359199, -0.089446, 0.12606, -0.325122, -0.011242, -0.236315, 0.527634, -0.50688, -0.190712, -0.195919, 0.49583, -0.514053, 0.138473, -0.161314, -0.11816, -0.102324, -0.191741, 0.172888, -0.221986, 0.122005, -0.055264, -0.222926, -0.22846, 0.106631, 0.106913, 0.111474, 0.054451, 0.110386, 0.105753, 0.104842, 0.091763, 0.09, 0.126568, 0.121048, 0.109471, 0.118131, 0.126786, 0.106913, 0.105564, 0.136448, 0.108613, 0.10413, 0.125572, 0.122535, 0.117942]"
CC1(C)Cc2c(nn(-c3ccccc3)c(=O)c2C#N)CO1,"[-0.418623, 0.38319, -0.441229, -0.277774, 0.105125, 0.104029, -0.211146, 0.044519, 0.142986, -0.162817, -0.08304, -0.093089, -0.081301, -0.149666, 0.433059, -0.513637, -0.130892, 0.309569, -0.422394, 0.006519, -0.312301, 0.122432, 0.124255, 0.124071, 0.119522, 0.131098, 0.137031, 0.123532, 0.132613, 0.123298, 0.112055, 0.105452, 0.112447, 0.130982, 0.071991, 0.098138]"
O=C1[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)[C@](O)([C@@H](O)C(=O)CC4)CC3)CC2)CC1,"[-0.488595, 0.46589, 0.04016, -0.362087, -0.044938, -0.025835, -0.050545, 0.092805, -0.384975, 0.249373, -0.567807, 0.044101, -0.50655, 0.451874, -0.490674, -0.240704, -0.16317, -0.223762, -0.147158, -0.151744, -0.166388, -0.15346, -0.270341, 0.114139, 0.121065, 0.114032, 0.05892, 0.057629, 0.057837, 0.112502, 0.107669, 0.107617, 0.378741, 0.054667, 0.384025, 0.116983, 0.111194, 0.089187, 0.080887, 0.084613, 0.099021, 0.079306, 0.069314, 0.069896, 0.077558, 0.078279, 0.077586, 0.075372, 0.079083, 0.116813, 0.120598]"
Fc1ccc(C2(c3ccc(F)cc3)N=C(c3ncccn3)NC2)cc1,"[-0.171817, 0.292812, -0.229197, -0.108999, 0.020694, 0.187462, 0.01908, -0.091867, -0.229684, 0.295658, -0.171813, -0.230414, -0.115056, -0.465535, 0.313511, 0.320696, -0.367112, 0.147201, -0.187542, 0.152847, -0.386032, -0.405146, -0.046179, -0.093705, -0.228869, 0.139796, 0.103735, 0.114338, 0.140348, 0.140043, 0.104737, 0.103607, 0.137769, 0.097742, 0.289451, 0.082266, 0.074437, 0.113172, 0.137563]"
S=C1N(CC)CC[C@@H]1c1c(C(=O)C=[N+]=[N-])[nH]cc1C(=O)OCC,"[-0.552985, 0.241344, -0.049287, 0.030494, -0.350696, -0.030009, -0.156871, -0.052389, 0.002328, 0.004944, 0.410549, -0.483377, -0.315345, 0.353953, -0.134794, -0.226939, -0.001827, -0.212141, 0.586721, -0.532865, -0.2951, 0.123669, -0.364063, 0.067646, 0.075235, 0.112471, 0.118964, 0.107828, 0.077903, 0.080401, 0.089495, 0.092196, 0.107885, 0.167185, 0.320679, 0.12139, 0.061759, 0.060981, 0.11372, 0.115557, 0.113389]"
CCC(N)(CC)c1noc(-c2ccc(Br)cn2)n1,"[-0.317466, -0.141032, 0.23545, -0.697507, -0.135844, -0.324847, 0.25708, -0.25664, -0.081551, 0.332504, 0.142323, -0.113849, -0.078684, 0.071312, -0.097498, 0.058333, -0.298094, -0.462966, 0.103711, 0.10148, 0.097851, 0.082021, 0.081249, 0.289032, 0.287637, 0.081976, 0.08413, 0.104943, 0.106998, 0.100395, 0.13917, 0.137618, 0.110764]"
COc1cccc(C(N)(C(C)C)C(C)N(C)C)c1,"[-0.133292, -0.22039, 0.270046, -0.257903, -0.060192, -0.193105, 0.056094, 0.178097, -0.677233, 0.074246, -0.361118, -0.353684, 0.112688, -0.386612, -0.118571, -0.233692, -0.226696, -0.267416, 0.094719, 0.094888, 0.108808, 0.113712, 0.099713, 0.105027, 0.272464, 0.281274, 0.042483, 0.10309, 0.098658, 0.107271, 0.095654, 0.093963, 0.097269, 0.028895, 0.107378, 0.114314, 0.113613, 0.088506, 0.066868, 0.090497, 0.07262, 0.093315, 0.09596, 0.117776]"
n1c(N)nc2c(c1N)c(/C=C/c1ccccc1)ccc2,"[-0.599188, 0.610408, -0.682826, -0.589758, 0.271665, -0.198942, 0.482256, -0.639441, 0.107777, -0.12777, -0.138939, 0.099896, -0.146231, -0.090958, -0.10832, -0.091921, -0.15097, -0.18349, -0.065297, -0.190615, 0.346778, 0.344455, 0.341908, 0.312538, 0.110797, 0.115063, 0.106487, 0.103494, 0.105565, 0.10259, 0.1099, 0.106785, 0.10849, 0.117812]"
S=C(N)c1c2c(ncnc2N)n(COCCO)c1,"[-0.53574, 0.378836, -0.55377, -0.079922, -0.211922, 0.301167, -0.482874, 0.273063, -0.512958, 0.468393, -0.632695, -0.09965, 0.143571, -0.291012, 0.021692, 0.084901, -0.550122, -0.045931, 0.316041, 0.340594, 0.075512, 0.343783, 0.310238, 0.075893, 0.087271, 0.069494, 0.063752, 0.056542, 0.073222, 0.3876, 0.125033]"
Cc1ccc(S(=O)(=O)N2CCOCC2)c(C)c1-n1cnnn1,"[-0.378929, 0.138916, -0.146586, -0.060628, -0.164319, 1.122844, -0.56346, -0.561459, -0.317852, -0.061248, 0.040466, -0.293509, 0.041653, -0.054004, 0.132827, -0.389891, 0.00312, 0.100005, 0.082342, -0.274728, -0.078758, -0.140897, 0.130709, 0.133605, 0.132108, 0.126134, 0.115661, 0.074235, 0.100034, 0.084387, 0.054675, 0.083459, 0.053891, 0.074941, 0.091078, 0.143974, 0.121564, 0.144703, 0.158937]"
CC(CNC(=O)c1nccnc1N)c1ccccc1,"[-0.358032, 0.008385, -0.001777, -0.395039, 0.498472, -0.548435, -0.05499, -0.26899, -0.024362, 0.0899, -0.401759, 0.41289, -0.636503, 0.077797, -0.159564, -0.093223, -0.115632, -0.097195, -0.15211, 0.10714, 0.104533, 0.111818, 0.0662, 0.076903, 0.078162, 0.283612, 0.097501, 0.097602, 0.336005, 0.34246, 0.107609, 0.102034, 0.102826, 0.102335, 0.103427]"
COc1cc(C)c(C(O)(CC(=O)O)C(C)C)c(C)c1,"[-0.129434, -0.21804, 0.267572, -0.304666, 0.150313, -0.367857, -0.154622, 0.319642, -0.529105, -0.365694, 0.736686, -0.582358, -0.550604, 0.013268, -0.357703, -0.362156, 0.161439, -0.363462, -0.32467, 0.094725, 0.106951, 0.095586, 0.130415, 0.119515, 0.120129, 0.114619, 0.370181, 0.129058, 0.129044, 0.417244, 0.058071, 0.108191, 0.104089, 0.102144, 0.116556, 0.102932, 0.099238, 0.116559, 0.102345, 0.107281, 0.116577]"
CCN1C(=O)C(C)c2cc(C(O)C(C)(C)C)ccc21,"[-0.354715, 0.039981, -0.16964, 0.488118, -0.540242, -0.077931, -0.332243, -0.012628, -0.172696, 0.027668, 0.157611, -0.558894, 0.199345, -0.380945, -0.38424, -0.389409, -0.106183, -0.20557, 0.121666, 0.107036, 0.116851, 0.114521, 0.071143, 0.082189, 0.10813, 0.114521, 0.116342, 0.112925, 0.111291, 0.031487, 0.370717, 0.104246, 0.1043, 0.110101, 0.105654, 0.111353, 0.104234, 0.108873, 0.100815, 0.116494, 0.108994, 0.118733]"
Nc1nc2c(c(C(F)(F)F)n1)CC(=O)N2C1CCCC1,"[-0.663279, 0.614434, -0.531534, 0.350723, -0.104328, 0.051285, 0.750435, -0.247648, -0.238898, -0.247326, -0.497301, -0.294699, 0.551549, -0.504881, -0.212903, 0.159692, -0.193258, -0.115209, -0.112122, -0.193505, 0.351705, 0.348264, 0.151303, 0.150527, 0.061169, 0.089823, 0.083556, 0.065262, 0.070315, 0.06449, 0.069947, 0.082334, 0.090076]"
COC(=O)c1c(-c2ccccc2)noc1N1CCOCC1,"[-0.122445, -0.236877, 0.598272, -0.554319, -0.375413, 0.18357, 0.046128, -0.12561, -0.100693, -0.095456, -0.09988, -0.10509, -0.28829, -0.110612, 0.347094, -0.119707, -0.057492, 0.04264, -0.302672, 0.042671, -0.064157, 0.098371, 0.106337, 0.098993, 0.112091, 0.105913, 0.10328, 0.105114, 0.107148, 0.087276, 0.108253, 0.054122, 0.081263, 0.057687, 0.08106, 0.105198, 0.086231]"
Cc1cc(C(F)(F)F)n(CC(C)CNc2nnc(C)o2)n1,"[-0.383269, 0.257238, -0.28949, -0.120962, 0.76206, -0.234435, -0.25451, -0.250933, 0.17181, -0.088815, 0.033243, -0.364377, 0.006198, -0.407205, 0.494788, -0.409681, -0.329765, 0.414186, -0.434509, -0.283052, -0.361347, 0.130101, 0.131225, 0.12921, 0.160073, 0.10041, 0.093086, 0.064865, 0.110331, 0.113462, 0.109906, 0.09194, 0.064384, 0.316398, 0.157265, 0.149679, 0.150492]"
Fc1ccc(C(O)(C(O)(c2ccc(F)cc2)C)Cn2ncnc2)cc1,"[-0.168919, 0.30449, -0.22488, -0.097674, -0.012695, 0.219067, -0.536596, 0.272642, -0.562889, -0.024821, -0.09457, -0.233259, 0.298416, -0.16866, -0.228387, -0.083303, -0.431272, -0.157332, 0.164837, -0.350121, 0.140044, -0.435209, 0.093231, -0.073444, -0.236441, 0.142963, 0.103315, 0.383347, 0.390137, 0.112988, 0.142574, 0.142084, 0.106958, 0.127879, 0.125833, 0.129376, 0.09591, 0.120714, 0.119872, 0.116337, 0.123287, 0.144174]"
s1c(C2N=C(C)/C(=C(/OCC)O)NC2=O)ccc1,"[0.054401, -0.004791, 0.020857, -0.413132, 0.313538, -0.400222, -0.091917, 0.370006, -0.310379, 0.122288, -0.360948, -0.50216, -0.375116, 0.524589, -0.559414, -0.177542, -0.116686, -0.207192, 0.104954, 0.134094, 0.133016, 0.127052, 0.057968, 0.062197, 0.118522, 0.119688, 0.119381, 0.42311, 0.308341, 0.133286, 0.123674, 0.148536]"
C=C[C@@]1(C)C[C@H]2OC(=O)C3=C(CCCC3(C)C)[C@]2(C)[C@@H](C(=O)O)C1,"[-0.323348, -0.062649, 0.192774, -0.381729, -0.237833, 0.161404, -0.325001, 0.580846, -0.519961, -0.192563, 0.090819, -0.1695, -0.118899, -0.179066, 0.230376, -0.394229, -0.389698, 0.07264, -0.375902, -0.176927, 0.651522, -0.49987, -0.557098, -0.195243, 0.12924, 0.134162, 0.094023, 0.11768, 0.109359, 0.109371, 0.099606, 0.100482, 0.046966, 0.084133, 0.106161, 0.076718, 0.072337, 0.079523, 0.080231, 0.101707, 0.10775, 0.116807, 0.115544, 0.100548, 0.112562, 0.124314, 0.112673, 0.109359, 0.099913, 0.405633, 0.092218, 0.080116]"
s1/c(=C\c2ccc(O)cc2)c(=O)n2c1=NNC1(N2)CCC(C)CC1,"[-0.020231, -0.111547, -0.103946, 0.063047, -0.114049, -0.21553, 0.328678, -0.509309, -0.255235, -0.099762, 0.475791, -0.490198, -0.069062, 0.179926, -0.29273, -0.320103, 0.323424, -0.330325, -0.221334, -0.144893, 0.080169, -0.366732, -0.150638, -0.211598, 0.128734, 0.11683, 0.132825, 0.409179, 0.13113, 0.108653, 0.265153, 0.253814, 0.093225, 0.095991, 0.078495, 0.068795, 0.044947, 0.101361, 0.099255, 0.102947, 0.079972, 0.072544, 0.09594, 0.096395]"
CC(CNS(=O)(=O)c1ccccc1)Sc1nncn1C,"[-0.362314, 0.083359, 0.009944, -0.553317, 1.170971, -0.57992, -0.586755, -0.106314, -0.086751, -0.089829, -0.071847, -0.089834, -0.07839, -0.10596, 0.17317, -0.272736, -0.264872, 0.045923, 0.02369, -0.225373, 0.124878, 0.11817, 0.12957, 0.093871, 0.062901, 0.083645, 0.263961, 0.122221, 0.111912, 0.106605, 0.11588, 0.120165, 0.13468, 0.124509, 0.119722, 0.134462]"
CN1CCC(C(=O)c2c(F)c(F)cc(F)c2F)CC1,"[-0.233816, -0.180681, -0.014037, -0.167785, -0.079036, 0.464186, -0.432648, -0.221362, 0.158388, -0.111512, 0.196695, -0.125291, -0.298322, 0.194102, -0.123142, 0.164112, -0.110913, -0.157069, -0.021887, 0.099474, 0.095967, 0.075097, 0.048732, 0.05522, 0.081864, 0.091656, 0.078269, 0.189728, 0.082031, 0.083405, 0.072876, 0.045698]"
CCOC(=O)C1C(=O)CC2CN(C(=O)OC(C)(C)C)CC1N2C,"[-0.365261, 0.123625, -0.296106, 0.615569, -0.522688, -0.311232, 0.513215, -0.475806, -0.324638, 0.113966, -0.068846, -0.258716, 0.676418, -0.588193, -0.352914, 0.454813, -0.42073, -0.434248, -0.438878, -0.082902, 0.096636, -0.190511, -0.227828, 0.11557, 0.117092, 0.113984, 0.067395, 0.070496, 0.12669, 0.124043, 0.127955, 0.06626, 0.080052, 0.096871, 0.122115, 0.119527, 0.12069, 0.121455, 0.123882, 0.128517, 0.123761, 0.122114, 0.128177, 0.08413, 0.100849, 0.067548, 0.079988, 0.108611, 0.107484]"
N#CCCS(=O)(=O)c1cc(Cl)ccc1Cl,"[-0.462643, 0.335809, -0.134056, -0.29139, 1.093622, -0.571985, -0.57184, -0.132228, -0.14836, 0.159379, -0.113678, -0.115389, -0.115692, 0.145266, -0.082154, 0.145652, 0.146103, 0.149587, 0.149219, 0.133219, 0.141575, 0.139984]"
Cc1[nH]c2ccccc2c1-c1n[nH]c2cc(N)ccc12,"[-0.39466, 0.227848, -0.349228, 0.165055, -0.207487, -0.111928, -0.135994, -0.127645, -0.016335, -0.169294, 0.145805, -0.31507, -0.184626, 0.183771, -0.350671, 0.315382, -0.678902, -0.249658, -0.080961, -0.117129, 0.128656, 0.13351, 0.124121, 0.321887, 0.117169, 0.098883, 0.100161, 0.102924, 0.307503, 0.137906, 0.327642, 0.328703, 0.118052, 0.104612]"
Cc1nocc1C1NCCCC1NC(=O)OC(C)(C)C,"[-0.382095, 0.221966, -0.28929, -0.048252, 0.003486, -0.128376, 0.098082, -0.452613, 0.019486, -0.139734, -0.170696, 0.136963, -0.516677, 0.724376, -0.617559, -0.363088, 0.455633, -0.437998, -0.415566, -0.435843, 0.133948, 0.136966, 0.141331, 0.127774, 0.055949, 0.246615, 0.069244, 0.02799, 0.073211, 0.072702, 0.084289, 0.081515, 0.067137, 0.323838, 0.121254, 0.126102, 0.125694, 0.120753, 0.117457, 0.11733, 0.125727, 0.124761, 0.116206]"
O=P(O)(O)C(Cn1cnc2c(Cl)ncnc12)P(=O)(O)O,"[-0.804201, 1.391432, -0.693569, -0.677438, -0.541721, 0.02689, -0.050017, 0.167131, -0.416679, 0.006742, 0.277274, -0.090601, -0.440801, 0.272433, -0.420435, 0.276949, 1.384142, -0.807898, -0.676773, -0.670982, 0.467831, 0.469517, 0.171335, 0.111095, 0.11286, 0.137827, 0.09441, 0.467219, 0.456028]"
Cc1nc(SCC(=O)NCC(C)(C)CC(C)O)c(C#N)c(C)c1C,"[-0.404311, 0.278917, -0.389701, 0.178287, -0.03094, -0.277789, 0.568999, -0.570028, -0.41972, -0.020171, 0.205749, -0.381232, -0.381966, -0.26911, 0.31773, -0.421441, -0.590331, -0.109879, 0.289752, -0.437564, 0.152771, -0.378505, -0.013375, -0.353348, 0.138905, 0.132932, 0.132629, 0.142257, 0.15433, 0.25256, 0.071348, 0.067775, 0.101344, 0.113963, 0.116324, 0.112356, 0.111563, 0.104034, 0.085262, 0.088467, 0.033187, 0.116858, 0.113646, 0.115552, 0.371825, 0.140632, 0.133167, 0.136384, 0.123308, 0.123006, 0.123589]"
CC(C)(C)OC(=O)CC(C)(C#N)C(=O)NC1COc2ccccc21,"[-0.438577, 0.449719, -0.437828, -0.423288, -0.341864, 0.641938, -0.510753, -0.334396, 0.072592, -0.37575, 0.274287, -0.441306, 0.513626, -0.52937, -0.432373, 0.129487, 0.009762, -0.253589, 0.231379, -0.222586, -0.070409, -0.147194, -0.106746, -0.092698, 0.127996, 0.125837, 0.12306, 0.126213, 0.124962, 0.128125, 0.122444, 0.122096, 0.121891, 0.147806, 0.145559, 0.136438, 0.138387, 0.126969, 0.298946, 0.086167, 0.08478, 0.088857, 0.133075, 0.106729, 0.104974, 0.114626]"
Cn1ncc(Br)c1NC(=O)c1ccccc1C(=O)O,"[-0.248968, 0.164652, -0.312556, -0.056633, -0.113232, -0.073098, 0.197371, -0.433958, 0.55081, -0.514384, -0.038364, -0.110271, -0.055835, -0.091954, -0.079244, -0.084707, 0.640835, -0.534182, -0.536308, 0.132576, 0.128253, 0.12503, 0.136959, 0.316286, 0.120561, 0.112227, 0.11606, 0.118089, 0.423988]"
CCCC(C)c1c(-c2ccccc2)ncn1Cc1nnc2n1CCC2,"[-0.321594, -0.075244, -0.155168, 0.036758, -0.352166, 0.016169, 0.062221, 0.071146, -0.128889, -0.097959, -0.103909, -0.096919, -0.129109, -0.448044, 0.061781, -0.032486, -0.093876, 0.227029, -0.330182, -0.326488, 0.275201, -0.103286, -0.009697, -0.129458, -0.199963, 0.099203, 0.091442, 0.098346, 0.066646, 0.067507, 0.055005, 0.077224, 0.061192, 0.102664, 0.107672, 0.107484, 0.10248, 0.104465, 0.103283, 0.103948, 0.109474, 0.115579, 0.12205, 0.11952, 0.072241, 0.088651, 0.093682, 0.088627, 0.110646, 0.1151]"
CN1C(c2ccccc2Cl)C(C(=O)N2CCCC2)CC1(C)C(=O)O,"[-0.21667, -0.208792, 0.074547, -0.006861, -0.111143, -0.103998, -0.086376, -0.16418, 0.090879, -0.078846, -0.121437, 0.45849, -0.561015, -0.174902, -0.01567, -0.142711, -0.13651, -0.021313, -0.187583, 0.139421, -0.404375, 0.628894, -0.543386, -0.538993, 0.097635, 0.107062, 0.085022, 0.043113, 0.106367, 0.10796, 0.11047, 0.125566, 0.084652, 0.062651, 0.081846, 0.071077, 0.079813, 0.077817, 0.070884, 0.05975, 0.061836, 0.104992, 0.098717, 0.133607, 0.119312, 0.12702, 0.415362]"
CCOC(=O)C1c2ccccc2C(=O)OC12CCN(C)CC2,"[-0.372753, 0.12542, -0.298233, 0.59818, -0.50876, -0.263203, 0.096077, -0.139997, -0.063702, -0.099997, -0.067271, -0.118939, 0.587445, -0.531393, -0.330927, 0.312188, -0.239151, -0.008049, -0.190087, -0.232551, -0.017641, -0.253148, 0.119357, 0.121543, 0.11469, 0.07151, 0.067417, 0.118591, 0.116184, 0.110153, 0.113526, 0.119596, 0.102533, 0.112712, 0.050025, 0.061643, 0.07154, 0.097935, 0.101591, 0.063264, 0.079088, 0.095245, 0.108348]"
Clc1cc(NC(=O)OC/C=C/C[N+](C)(C)C)ccc1,"[-0.122506, 0.174672, -0.268265, 0.26669, -0.452633, 0.715196, -0.559694, -0.330625, 0.075401, -0.077768, -0.158164, -0.060856, 0.252916, -0.274459, -0.269131, -0.265272, -0.206809, -0.052956, -0.185581, 0.14606, 0.334591, 0.087943, 0.099133, 0.113664, 0.114514, 0.111731, 0.115924, 0.145152, 0.144236, 0.146637, 0.139366, 0.141122, 0.145351, 0.145577, 0.142664, 0.150208, 0.12701, 0.116071, 0.132889]"
COc1cc(-c2ccc([N+]#N)c(OC)c2)ccc1[N+]#N,"[-0.131841, -0.160376, 0.278066, -0.247525, 0.145696, 0.145718, -0.134592, -0.055357, 0.022945, 0.329729, 0.103337, 0.276765, -0.159195, -0.13023, -0.253454, -0.133837, -0.054677, 0.021935, 0.330152, 0.102955, 0.122516, 0.140368, 0.12317, 0.154891, 0.150447, 0.159416, 0.123076, 0.137031, 0.123793, 0.15995, 0.150483, 0.158647]"
CC(CCN)N1C2=NCCCC2N=C1C(C)(C)N,"[-0.387774, 0.179117, -0.210376, 0.085508, -0.705856, -0.21556, 0.297043, -0.430948, 0.028729, -0.150046, -0.157877, 0.080036, -0.487346, 0.28393, 0.325615, -0.396198, -0.41884, -0.697904, 0.107534, 0.113265, 0.110895, 0.037334, 0.07909, 0.078433, 0.052394, 0.026367, 0.285478, 0.277792, 0.057788, 0.062104, 0.078018, 0.067344, 0.084694, 0.085004, 0.081767, 0.115708, 0.125229, 0.126934, 0.115505, 0.113634, 0.110676, 0.289431, 0.29633]"
COC(=O)C1=C(O)C(C(=O)c2cc(C)no2)C(=O)CC1(C)C,"[-0.126284, -0.253675, 0.627882, -0.532669, -0.294662, 0.285033, -0.471729, -0.306088, 0.409502, -0.412687, 0.099052, -0.258347, 0.280519, -0.389763, -0.249934, -0.056203, 0.520186, -0.454412, -0.323058, 0.256213, -0.394578, -0.395819, 0.105741, 0.109929, 0.100948, 0.396244, 0.147544, 0.176688, 0.141454, 0.143531, 0.142549, 0.13878, 0.127644, 0.117912, 0.115707, 0.116696, 0.120829, 0.118093, 0.121233]"
Cn1ccnc1C(NC(=O)c1cc(N)ccn1)C1CC1,"[-0.235117, 0.040712, -0.151105, -0.067099, -0.409796, 0.206074, 0.097605, -0.41612, 0.495977, -0.556142, 0.129746, -0.280241, 0.355522, -0.651585, -0.286904, 0.116069, -0.393558, -0.04904, -0.231714, -0.233168, 0.121826, 0.109451, 0.124448, 0.127165, 0.114698, 0.079886, 0.290996, 0.138545, 0.33811, 0.337195, 0.134273, 0.084731, 0.087191, 0.106491, 0.108043, 0.109603, 0.10723]"
CC(C)(C)C1CC(C(C)(C)C)C(C(=O)N2CCOCC2)C1=O,"[-0.387488, 0.261526, -0.384297, -0.39819, -0.152612, -0.182494, -0.033118, 0.236273, -0.384018, -0.385287, -0.380995, -0.258523, 0.490551, -0.563038, -0.160726, -0.077997, 0.050423, -0.310051, 0.047048, -0.063823, 0.491135, -0.453602, 0.102507, 0.115587, 0.109705, 0.107979, 0.110449, 0.105747, 0.105533, 0.105704, 0.109988, 0.106737, 0.072526, 0.089122, 0.069638, 0.104806, 0.115137, 0.102742, 0.102236, 0.112377, 0.107701, 0.105961, 0.109398, 0.106899, 0.110378, 0.071261, 0.093109, 0.056192, 0.079975, 0.075778, 0.053874, 0.10022, 0.080038]"
Cc1nc(-c2ccc(CNC(=O)c3ccccc3)cc2)ccc1C(N)=O,"[-0.412899, 0.312646, -0.40617, 0.222315, 0.024444, -0.112677, -0.143723, 0.074119, -0.015586, -0.414295, 0.536998, -0.589622, -0.023398, -0.117782, -0.089165, -0.100797, -0.091078, -0.123312, -0.139688, -0.125157, -0.191153, -0.053207, -0.159021, 0.621258, -0.694123, -0.585014, 0.13322, 0.131049, 0.136235, 0.112226, 0.113576, 0.076954, 0.069191, 0.309488, 0.114334, 0.107618, 0.106233, 0.108049, 0.115362, 0.114347, 0.109167, 0.124256, 0.118434, 0.349716, 0.346635]"
CCN1CCc2nc3cc(C)cc(C)c3c(CO)c2C1,"[-0.349387, 0.018671, -0.212464, -0.029585, -0.220634, 0.24485, -0.426403, 0.209128, -0.257001, 0.174261, -0.373142, -0.232715, 0.134192, -0.379432, -0.085117, 0.035229, 0.085948, -0.526034, -0.047592, -0.053638, 0.102414, 0.108342, 0.108528, 0.064112, 0.037181, 0.049473, 0.074494, 0.100447, 0.101511, 0.120341, 0.11791, 0.119892, 0.118507, 0.114488, 0.117336, 0.113464, 0.118791, 0.056828, 0.049995, 0.370749, 0.07693, 0.049133]"
C[C@H](Sc1nncn1C)C(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.349512, -0.032015, -0.071605, 0.159697, -0.286825, -0.260389, 0.060747, 0.040172, -0.237183, 0.391244, -0.464773, 0.04977, -0.211337, 0.04721, -0.193083, 0.048626, -0.19077, 0.042033, -0.192072, -0.200356, -0.197749, 0.128877, 0.125469, 0.115018, 0.110991, 0.140522, 0.13361, 0.119694, 0.12402, 0.067457, 0.076469, 0.051993, 0.072231, 0.073502, 0.049535, 0.073102, 0.071241, 0.049013, 0.072519, 0.070192, 0.080286, 0.076249, 0.078535, 0.087647]"
Cc1cc(C)n(-c2nnc(C)n2NC(=O)c2ccccc2)n1,"[-0.38836, 0.278518, -0.378115, 0.234248, -0.398905, 0.056479, 0.274307, -0.308384, -0.326734, 0.307635, -0.413089, 0.015016, -0.33859, 0.520869, -0.492735, -0.044771, -0.108982, -0.090101, -0.081779, -0.089875, -0.102786, -0.372212, 0.131144, 0.135086, 0.131775, 0.16563, 0.141336, 0.137662, 0.135095, 0.142254, 0.147853, 0.155904, 0.278491, 0.099902, 0.109565, 0.106311, 0.111945, 0.118391]"
CC(C)N(C)S(=O)(=O)N(C)c1ccncc1N,"[-0.388057, 0.221065, -0.396094, -0.291787, -0.210476, 1.163224, -0.562596, -0.574293, -0.279307, -0.207431, 0.098096, -0.20206, 0.049632, -0.333062, -0.026319, 0.191518, -0.641786, 0.117242, 0.124649, 0.111047, 0.06023, 0.114917, 0.117437, 0.124318, 0.124759, 0.102044, 0.11265, 0.100566, 0.108097, 0.127754, 0.129282, 0.085975, 0.099847, 0.32389, 0.30503]"
Cn1c(=O)c(=O)[nH]c2cc(-c3noc(C4CC4)n3)ccc12,"[-0.226373, -0.056836, 0.370132, -0.481148, 0.441861, -0.505012, -0.370025, 0.156602, -0.200751, 0.024103, 0.295161, -0.288076, -0.091819, 0.402997, -0.106792, -0.209359, -0.206209, -0.493387, -0.10377, -0.174194, 0.092592, 0.137412, 0.120745, 0.121439, 0.345345, 0.133489, 0.126401, 0.126463, 0.126599, 0.126443, 0.125408, 0.117593, 0.122967]"
O=S(=O)(O)CCN1N/C(=C/C=C/c2ccccc2)SC1=S,"[-0.599979, 1.321609, -0.59653, -0.641277, -0.340781, -0.016224, 0.064787, -0.270936, 0.127714, -0.246646, -0.072101, -0.16161, 0.100764, -0.148336, -0.095139, -0.110327, -0.094411, -0.145142, 0.040053, 0.153121, -0.441516, 0.467998, 0.170766, 0.161714, 0.110489, 0.108516, 0.291873, 0.134561, 0.101522, 0.108581, 0.104693, 0.103266, 0.10108, 0.102697, 0.105152]"
N#Cc1nc(SCCCNc2ncccn2)ccc1Cl,"[-0.391689, 0.258234, 0.156954, -0.332662, 0.205277, -0.069017, -0.146444, -0.162469, 0.028996, -0.407848, 0.525024, -0.48273, 0.16638, -0.265633, 0.159125, -0.457647, -0.142812, -0.07743, 0.071097, -0.07262, 0.127629, 0.102279, 0.090279, 0.07966, 0.072105, 0.074584, 0.302866, 0.090113, 0.128953, 0.090067, 0.136394, 0.142987]"
CC(C)N1CC(CO)OC1c1c(F)cccc1Cl,"[-0.383831, 0.21188, -0.400032, -0.277794, -0.097456, 0.180437, 0.059803, -0.566032, -0.342725, 0.279205, -0.162452, 0.273779, -0.153627, -0.238725, -0.038992, -0.19268, 0.147126, -0.093315, 0.11196, 0.112909, 0.106902, 0.04747, 0.111811, 0.110021, 0.118532, 0.061251, 0.07775, 0.050759, 0.042913, 0.054702, 0.379463, 0.027491, 0.140845, 0.111806, 0.128845]"
O=C(O)c1cnc(Br)cc1C(F)(F)F,"[-0.545104, 0.643417, -0.536695, -0.101343, 0.136247, -0.339227, 0.284361, -0.095368, -0.165271, -0.043176, 0.76603, -0.246791, -0.242231, -0.241553, 0.443563, 0.117193, 0.165947]"
O=C(O)CSCNC(=O)CC12CC3CC(CC(C3)C1)C2,"[-0.577939, 0.702519, -0.526974, -0.296976, -0.132955, 0.005834, -0.413404, 0.587927, -0.570088, -0.33339, 0.170945, -0.211778, 0.041151, -0.190747, 0.043149, -0.193238, 0.048346, -0.190525, -0.217455, -0.213013, 0.415203, 0.154196, 0.155099, 0.11514, 0.107648, 0.294913, 0.100236, 0.115121, 0.078162, 0.073967, 0.045338, 0.068812, 0.070366, 0.045884, 0.072175, 0.06995, 0.042938, 0.069666, 0.068501, 0.074068, 0.071783, 0.080514, 0.07893]"
Clc1cc(N2CC3CCNCC23)cnc1Cl,"[-0.087742, 0.070275, -0.213229, 0.156346, -0.182128, -0.065177, -0.02258, -0.187056, 0.014455, -0.442977, -0.020006, 0.086665, -0.002482, -0.326136, 0.195296, -0.130226, 0.13654, 0.078623, 0.080214, 0.073653, 0.082342, 0.082434, 0.048966, 0.06691, 0.242825, 0.052862, 0.055009, 0.058661, 0.097663]"
Cc1ccc(S(=O)(=O)C2CC2(Cl)Cl)cc1,"[-0.381611, 0.188485, -0.150795, -0.066294, -0.119926, 1.082034, -0.583283, -0.590397, -0.264848, -0.273576, 0.269585, -0.131172, -0.107151, -0.071681, -0.150752, 0.13043, 0.124049, 0.123735, 0.118421, 0.120688, 0.158989, 0.163696, 0.170023, 0.123245, 0.118105]"
Cc1cc(F)c(F)c(C(=O)N2CCCCC2C)c1Cl,"[-0.369148, 0.122286, -0.250502, 0.183963, -0.131719, 0.154349, -0.114266, -0.178701, 0.482667, -0.551382, -0.199921, -0.010484, -0.146803, -0.111792, -0.183513, 0.177658, -0.393806, 0.062929, -0.073504, 0.121633, 0.129081, 0.124524, 0.154256, 0.06904, 0.090255, 0.084541, 0.074264, 0.070147, 0.067981, 0.09066, 0.079486, 0.042103, 0.103564, 0.118576, 0.11158]"
s1c2c(c(-c3ccccc3)c1)CN1C(=NC(=O)C1)N2,"[0.054229, 0.10955, -0.10085, 0.032476, 0.078841, -0.144678, -0.091001, -0.103325, -0.091871, -0.144352, -0.255642, -0.00864, -0.174139, 0.511741, -0.640086, 0.58569, -0.529596, -0.18373, -0.354676, 0.111493, 0.105713, 0.105794, 0.105256, 0.112894, 0.160758, 0.0749, 0.079979, 0.124899, 0.123345, 0.345027]"
Cc1cc(S(=O)(=O)N(C)C2CC3CCC(C2)N3)c(C)o1,"[-0.407602, 0.29384, -0.279708, -0.267606, 1.14253, -0.560552, -0.58531, -0.312359, -0.203136, 0.151482, -0.234384, 0.166689, -0.193432, -0.188369, 0.164706, -0.24379, -0.500759, 0.310449, -0.421388, -0.198916, 0.135286, 0.136888, 0.143338, 0.162544, 0.114302, 0.092753, 0.112476, 0.03697, 0.083701, 0.08719, 0.050917, 0.07738, 0.073373, 0.075655, 0.07492, 0.051981, 0.093149, 0.085854, 0.246996, 0.134044, 0.146993, 0.150904]"
CC(=O)Nc1ccc(OC(=O)c2cnoc2C(C)(C)C)cc1,"[-0.474918, 0.641307, -0.608191, -0.455986, 0.21544, -0.172663, -0.182537, 0.249783, -0.293778, 0.612267, -0.497674, -0.245318, 0.028532, -0.216274, -0.054776, 0.225993, 0.209005, -0.38417, -0.385652, -0.381583, -0.182539, -0.155326, 0.138052, 0.155114, 0.153827, 0.324901, 0.127775, 0.137829, 0.148213, 0.118386, 0.114325, 0.118711, 0.114634, 0.122668, 0.114117, 0.117777, 0.11773, 0.123409, 0.139977, 0.121616]"
CCCn1c(NC(=O)c2cccnc2Cl)nc2ccccc12,"[-0.322227, -0.102762, -0.023677, -0.105346, 0.439196, -0.469807, 0.560916, -0.496564, -0.150405, -0.023572, -0.143878, 0.121457, -0.357632, 0.270126, -0.091582, -0.528222, 0.156204, -0.160636, -0.119778, -0.10818, -0.18323, 0.080291, 0.101166, 0.103875, 0.103187, 0.071814, 0.076545, 0.087263, 0.08769, 0.325641, 0.124514, 0.126975, 0.102472, 0.121622, 0.104773, 0.104924, 0.116848]"
CC(C)[C@@H](N)[P@@](=O)(O)C(O)=NCc1ccccc1,"[-0.363502, 0.089344, -0.369598, -0.064586, -0.695944, 1.027648, -0.755355, -0.637811, 0.211856, -0.446697, -0.432358, -0.010729, 0.057732, -0.139292, -0.093084, -0.109514, -0.091179, -0.166618, 0.10982, 0.110335, 0.102135, 0.054695, 0.104532, 0.107887, 0.105953, 0.108777, 0.291185, 0.308207, 0.438798, 0.396888, 0.087605, 0.096007, 0.115038, 0.111914, 0.110844, 0.11191, 0.117158]"
Clc1c(OC)ccc(Nc2c3c(nc[nH]c3=O)c([N+]([O-])=O)cc2)c1,"[-0.102812, 0.057587, 0.199524, -0.200777, -0.129284, -0.210319, -0.156727, 0.204288, -0.353463, 0.288519, -0.244824, 0.223646, -0.412479, 0.279585, -0.380349, 0.549092, -0.548715, -0.058561, 0.602927, -0.398661, -0.430709, -0.068197, -0.217672, -0.223837, 0.115823, 0.101188, 0.100589, 0.129183, 0.128534, 0.29673, 0.104672, 0.344395, 0.138471, 0.13022, 0.142413]"
Clc1cc(I)ncc1OC1CC1,"[-0.068982, 0.095643, -0.208892, 0.196045, -0.109094, -0.308359, -0.011813, 0.16097, -0.23002, 0.162275, -0.259915, -0.272537, 0.153017, 0.10887, 0.074338, 0.121962, 0.135688, 0.128722, 0.132084]"
COc1cc(Br)cc2cc(C#N)oc12,"[-0.127199, -0.176112, 0.19483, -0.27848, 0.132257, -0.125217, -0.200278, 0.041822, -0.213775, 0.174665, 0.245255, -0.388704, -0.156211, 0.105222, 0.11509, 0.102335, 0.102097, 0.138916, 0.139596, 0.173892]"
Nc1cc(C(N)C(F)(F)F)cc(C(F)(F)F)c1,"[-0.668388, 0.323075, -0.260767, 0.081303, -0.000394, -0.690143, 0.725102, -0.264392, -0.265264, -0.248934, -0.204733, -0.098625, 0.763748, -0.253608, -0.261631, -0.254729, -0.229351, 0.343355, 0.334161, 0.138656, 0.114077, 0.314959, 0.300696, 0.123208, 0.138618]"
CN1C(=O)N(C2OC(CO)C(O)C2O)C=CC1N,"[-0.204167, -0.221613, 0.576707, -0.591563, -0.219225, 0.209913, -0.333487, 0.104715, 0.049003, -0.54891, 0.148495, -0.573912, 0.142828, -0.544324, 0.013118, -0.31924, 0.327882, -0.713871, 0.095406, 0.105628, 0.115525, 0.073514, 0.060316, 0.059598, 0.0463, 0.37685, 0.061672, 0.388148, 0.067448, 0.387144, 0.099151, 0.129607, 0.050546, 0.288684, 0.292116]"
O1[C@H](CO)[C@@H](O)[C@](O)(C)[C@@H]1n1c2ncnc(N(C)C)c2c(C#N)c1,"[-0.338901, 0.104166, 0.058663, -0.528535, 0.097538, -0.557376, 0.249772, -0.540066, -0.410399, 0.195445, -0.094993, 0.303522, -0.468683, 0.271569, -0.46528, 0.334889, -0.058255, -0.221725, -0.224201, -0.193665, -0.04854, 0.286485, -0.457489, -0.02883, 0.05909, 0.078289, 0.058564, 0.378333, 0.061813, 0.369549, 0.386804, 0.123584, 0.135268, 0.139421, 0.079167, 0.08015, 0.104165, 0.114451, 0.11415, 0.099499, 0.108774, 0.113297, 0.130523]"
CSc1cnc(OC(C)(C)C)cc1OC1CC1,"[-0.345803, -0.088807, -0.13803, 0.08187, -0.418056, 0.461953, -0.307109, 0.448353, -0.429026, -0.43513, -0.432833, -0.407854, 0.289901, -0.226649, 0.165662, -0.261987, -0.269661, 0.144433, 0.130187, 0.125472, 0.088583, 0.12003, 0.121056, 0.120712, 0.124091, 0.11562, 0.125841, 0.124285, 0.122954, 0.114841, 0.15184, 0.073876, 0.131925, 0.120894, 0.131138, 0.125429]"
CCNC(=O)n1nccc1C(C)Oc1ccc(Cl)cc1,"[-0.358993, 0.097992, -0.425241, 0.610752, -0.563116, -0.013837, -0.319238, 0.028021, -0.27569, 0.119914, 0.193056, -0.398962, -0.264594, 0.263448, -0.222332, -0.131368, 0.122598, -0.160151, -0.140358, -0.195651, 0.114121, 0.11893, 0.111746, 0.0592, 0.076429, 0.302414, 0.12384, 0.157234, 0.063087, 0.121777, 0.130712, 0.126131, 0.13232, 0.1281, 0.130333, 0.137375]"
C#CCN1CCCCC1C(=O)N1CCC2(CC1)COC(=O)N2,"[-0.390091, 0.023255, -0.007896, -0.21551, -0.030315, -0.153526, -0.118821, -0.173075, 0.000832, 0.446768, -0.55523, -0.173392, -0.015688, -0.238411, 0.263914, -0.23596, -0.003118, 0.007499, -0.312545, 0.721343, -0.611925, -0.539766, 0.248187, 0.080825, 0.103805, 0.066854, 0.068246, 0.071068, 0.079154, 0.066713, 0.072477, 0.083699, 0.086544, 0.07048, 0.06723, 0.064622, 0.099388, 0.109378, 0.102419, 0.09474, 0.093538, 0.065879, 0.084541, 0.085212, 0.34666]"
Cc1nnc(Cl)c2nn(-c3ccccc3)c(C)c12,"[-0.407512, 0.293922, -0.26405, -0.242836, 0.208101, -0.087816, 0.083804, -0.331751, 0.120681, 0.13861, -0.162562, -0.080709, -0.089052, -0.077471, -0.152082, 0.186718, -0.396497, -0.165922, 0.136301, 0.133836, 0.135501, 0.128671, 0.11429, 0.110653, 0.115791, 0.132031, 0.140277, 0.136315, 0.142757]"
CC(C)N1CCCC(C(=O)NC(C)(C)c2nnc(N)s2)C1,"[-0.395343, 0.208091, -0.388674, -0.252111, -0.023676, -0.141981, -0.127468, -0.122755, 0.561234, -0.586646, -0.462924, 0.332866, -0.415992, -0.420122, 0.071391, -0.198007, -0.360238, 0.371238, -0.630022, -0.049116, -0.035721, 0.11133, 0.105001, 0.113224, 0.037342, 0.105961, 0.104264, 0.109494, 0.047039, 0.045574, 0.079778, 0.080731, 0.076687, 0.078045, 0.066108, 0.285999, 0.13106, 0.120163, 0.127511, 0.128855, 0.126983, 0.126107, 0.363643, 0.368246, 0.055115, 0.071715]"
S(c1nncc(C(=NNc2c(C)cccc2)C)n1)C,"[-0.026119, 0.299897, -0.260935, -0.126658, -0.045248, 0.195591, 0.17067, -0.197187, -0.168914, 0.131038, 0.064568, -0.371053, -0.14829, -0.124553, -0.088892, -0.186941, -0.398453, -0.369892, -0.348847, 0.113531, 0.245581, 0.117853, 0.119009, 0.129803, 0.107141, 0.10466, 0.108898, 0.115066, 0.134422, 0.134944, 0.132849, 0.140241, 0.15541, 0.140812]"
CCc1cc(SCc2nnc(C)o2)n2c(nc3ccccc23)c1C#N,"[-0.316165, -0.1257, 0.152357, -0.25771, 0.170894, -0.0425, -0.242389, 0.376844, -0.275509, -0.331973, 0.448806, -0.441949, -0.243635, -0.071349, 0.293556, -0.476824, 0.172996, -0.160851, -0.093546, -0.093733, -0.163011, 0.076592, -0.110764, 0.303106, -0.433531, 0.112926, 0.106133, 0.109353, 0.093547, 0.097917, 0.13973, 0.152184, 0.152328, 0.159091, 0.160289, 0.163538, 0.128645, 0.110294, 0.10975, 0.09026]"
[S@+](O)(c1ccc(C)cc1)C1=CO[C@H](OCC)CC1,"[0.606715, -0.528875, -0.090864, -0.075565, -0.14148, 0.212339, -0.390047, -0.139161, -0.061488, -0.218815, 0.149778, -0.213132, 0.350091, -0.308925, 0.114247, -0.362798, -0.217915, -0.12142, 0.451007, 0.123836, 0.133244, 0.139516, 0.131315, 0.136359, 0.130118, 0.119228, 0.117967, 0.043798, 0.056306, 0.058011, 0.117292, 0.118234, 0.116575, 0.12511, 0.117607, 0.105302, 0.096493]"
Brc1cnc(N(O)[C@H]2[C@H](OC)C=CC2)cc1,"[-0.129657, 0.034276, 0.066125, -0.383023, 0.281308, -0.04662, -0.429894, 0.047426, 0.159663, -0.279601, -0.133668, -0.203882, -0.075641, -0.180677, -0.201113, -0.067487, 0.10329, 0.368172, 0.077819, 0.048259, 0.100501, 0.081722, 0.083201, 0.11744, 0.107882, 0.098728, 0.089211, 0.135298, 0.130941]"
S(CN1C(=O)C(N2C(=O)c3c(cccc3)C2=O)CCC1=O)C,"[-0.121253, -0.040792, -0.218878, 0.482353, -0.478477, 0.040948, -0.28211, 0.502466, -0.468666, -0.06678, -0.066862, -0.07114, -0.073495, -0.075598, -0.068958, 0.504121, -0.463351, -0.165304, -0.26388, 0.551742, -0.508886, -0.347209, 0.113869, 0.110698, 0.106945, 0.122828, 0.116156, 0.116093, 0.122487, 0.10841, 0.102798, 0.130125, 0.133028, 0.149312, 0.133693, 0.13357]"
CCOCc1nccc(C2(c3ccccc3Cl)CCNCC2)n1,"[-0.3674, 0.114848, -0.275392, -0.035653, 0.362208, -0.427625, 0.153499, -0.242407, 0.246781, 0.056017, -0.001127, -0.126862, -0.10305, -0.083404, -0.158632, 0.094829, -0.080078, -0.195574, 0.021394, -0.443578, 0.022672, -0.188163, -0.403023, 0.110514, 0.107888, 0.111769, 0.04089, 0.045699, 0.067806, 0.09373, 0.09258, 0.131142, 0.107312, 0.107075, 0.112389, 0.123495, 0.081026, 0.086149, 0.070297, 0.035227, 0.251374, 0.034232, 0.065681, 0.096123, 0.087319]"
O=C(O)c1c(CNC2CC2)c2ccccc2n1Cc1ccccc1,"[-0.533475, 0.639429, -0.532178, -0.080777, -0.028801, -0.0043, -0.418646, 0.122039, -0.258259, -0.26136, -0.041477, -0.120115, -0.12897, -0.091914, -0.184888, 0.120676, -0.036121, -0.072317, 0.076783, -0.15371, -0.092994, -0.110179, -0.091763, -0.137185, 0.419941, 0.079015, 0.052464, 0.24498, 0.041111, 0.108484, 0.122625, 0.104198, 0.114794, 0.106386, 0.101114, 0.103915, 0.110676, 0.105389, 0.088103, 0.104852, 0.10322, 0.104089, 0.102759, 0.102384]"
O=C(O)C1CNCCN(C(=O)c2[nH]nc3c2COCC3)C1,"[-0.561775, 0.668851, -0.537675, -0.158798, 0.004403, -0.428774, -0.01254, -0.037635, -0.156015, 0.456608, -0.548365, 0.000296, -0.116898, -0.330519, 0.156448, -0.132301, 0.048479, -0.292348, 0.075615, -0.218563, -0.047009, 0.42905, 0.097065, 0.049128, 0.082985, 0.248975, 0.079574, 0.057886, 0.090057, 0.094139, 0.315064, 0.050375, 0.080063, 0.072839, 0.045365, 0.102574, 0.107286, 0.08585, 0.080239]"
S=c1nc2c(c(N)n1-c1ccccc1)cccc2,"[-0.569119, 0.38415, -0.479568, 0.269321, -0.153864, 0.43962, -0.61822, -0.174628, 0.171599, -0.163853, -0.079989, -0.094943, -0.07892, -0.163793, -0.089647, -0.127137, -0.049632, -0.170018, 0.354162, 0.342659, 0.13371, 0.112145, 0.108913, 0.112126, 0.132927, 0.100918, 0.112805, 0.112347, 0.125927]"
OC(Cc1ccncc1)c1cnc2ccccc2c1,"[-0.552756, 0.226511, -0.22781, 0.158292, -0.196824, 0.094421, -0.366585, 0.096482, -0.212138, -0.032674, 0.083476, -0.372283, 0.191305, -0.159383, -0.084716, -0.096257, -0.138711, 0.037794, -0.139803, 0.377834, 0.03777, 0.113179, 0.098398, 0.12374, 0.083802, 0.084352, 0.120414, 0.085374, 0.118149, 0.109033, 0.108347, 0.11117, 0.120096]"
Cc1ccn2c(NC(=O)C(C)NC(=O)c3ccoc3)nnc2c1,"[-0.376807, 0.197398, -0.215386, 0.044182, -0.064639, 0.358897, -0.453082, 0.510712, -0.531084, 0.090969, -0.3749, -0.450281, 0.571721, -0.572119, -0.126845, -0.214791, 0.031752, -0.118179, 0.027705, -0.31664, -0.326423, 0.271304, -0.256513, 0.126785, 0.12513, 0.124832, 0.13502, 0.097116, 0.326135, 0.076902, 0.130588, 0.127236, 0.140207, 0.317187, 0.153467, 0.130667, 0.132613, 0.149165]"
C=CCC(C)(C)CN1CCNC(=O)[C@@H]1CC(=O)NC,"[-0.36374, -0.000401, -0.19258, 0.204698, -0.383247, -0.381854, -0.089884, -0.197016, -0.064398, 0.008184, -0.400859, 0.519667, -0.583491, 0.009718, -0.320102, 0.56305, -0.593723, -0.37739, -0.156629, 0.135513, 0.128218, 0.082634, 0.082551, 0.084729, 0.10855, 0.104434, 0.104145, 0.106097, 0.104122, 0.108507, 0.070618, 0.069855, 0.061625, 0.090797, 0.062647, 0.077878, 0.318595, 0.080097, 0.12425, 0.118572, 0.284067, 0.089318, 0.093407, 0.10877]"
O=C(N([C@H]1c2c(cc(OC)cc2)CC[C@@H]1N1C=CN(C)CC1)C)C,"[-0.580459, 0.562695, -0.170461, 0.03745, -0.033619, 0.095495, -0.285036, 0.264917, -0.218441, -0.132476, -0.256779, -0.097523, -0.159394, -0.175814, 0.079509, -0.168046, -0.141945, -0.130872, -0.116093, -0.224848, -0.04123, -0.047881, -0.215904, -0.46819, 0.07946, 0.128079, 0.108753, 0.095749, 0.093966, 0.12005, 0.112458, 0.090844, 0.086513, 0.08434, 0.08642, 0.038349, 0.100562, 0.102094, 0.104045, 0.099256, 0.078339, 0.060971, 0.074655, 0.063482, 0.075392, 0.096855, 0.101495, 0.109662, 0.14302, 0.144058, 0.146078]"
CCOC1CC1c1nc(-c2cnn3c(C)cc(C)nc23)no1,"[-0.36369, 0.116385, -0.290832, 0.1449, -0.286413, -0.163135, 0.414407, -0.50428, 0.337622, -0.193433, 0.030237, -0.317071, 0.072665, 0.291943, -0.409082, -0.337809, 0.367754, -0.409097, -0.420266, 0.266038, -0.296671, -0.108802, 0.112918, 0.114742, 0.110138, 0.045569, 0.049475, 0.071677, 0.137797, 0.14336, 0.143304, 0.131901, 0.146951, 0.147031, 0.146776, 0.148921, 0.138122, 0.138219, 0.131728]"
CC(C)(C)OC(=O)N1Cc2[nH]nc3c2C(C1)NC3,"[-0.436154, 0.451825, -0.436486, -0.419765, -0.356306, 0.666961, -0.601844, -0.223438, -0.052029, 0.121289, -0.154349, -0.337518, 0.14052, -0.17996, 0.13281, -0.077528, -0.448123, -0.030472, 0.127641, 0.124288, 0.121498, 0.124728, 0.126724, 0.121078, 0.119617, 0.12023, 0.120977, 0.097497, 0.093083, 0.308495, 0.053441, 0.076799, 0.094144, 0.254596, 0.080665, 0.075064]"
[S+](O)(C(c1ccccc1)c1ccccc1)CC(=O)NO,"[0.685504, -0.509534, -0.14254, 0.052236, -0.129664, -0.074368, -0.079575, -0.070375, -0.141927, 0.054611, -0.145007, -0.075272, -0.07706, -0.074508, -0.127235, -0.41216, 0.587887, -0.528085, -0.231158, -0.362359, 0.437442, 0.148106, 0.122346, 0.118493, 0.117662, 0.114374, 0.111452, 0.118008, 0.115534, 0.112771, 0.113226, 0.106239, 0.188851, 0.171907, 0.321002, 0.383175]"
[O-][N+](=O)C(C=NNc1ccccc1)C=NNc1ccccc1,"[-0.389979, 0.581336, -0.379643, -0.036205, -0.037094, -0.128647, -0.219193, 0.203871, -0.214602, -0.075484, -0.138902, -0.072867, -0.196197, -0.038523, -0.168763, -0.226732, 0.18689, -0.172758, -0.080339, -0.109389, -0.08272, -0.182996, 0.114434, 0.106085, 0.28394, 0.116944, 0.104472, 0.100604, 0.107553, 0.110333, 0.090584, 0.278907, 0.118848, 0.110109, 0.105016, 0.108481, 0.122624]"
[O-][n+]1cc(OC)c(NC(=O)c2c3c(oc(CC)c3)c(OC)nc2)cc1,"[-0.552744, 0.39297, -0.212039, 0.152607, -0.178855, -0.134566, 0.138755, -0.402232, 0.552606, -0.516172, -0.163663, 0.055972, 0.03575, -0.175553, 0.279819, -0.152585, -0.316472, -0.321849, 0.33052, -0.202158, -0.124684, -0.422639, 0.067769, -0.189275, -0.089804, 0.139639, 0.106667, 0.106515, 0.117274, 0.293962, 0.106896, 0.100363, 0.108073, 0.107715, 0.107921, 0.166562, 0.110527, 0.098182, 0.101943, 0.093045, 0.149766, 0.13347]"
O=C(O)CNNc1ccc(/C=C/c2cc(F)cc(F)c2)cc1,"[-0.557274, 0.672956, -0.547042, -0.179971, -0.250537, -0.297933, 0.214511, -0.196135, -0.123355, 0.060856, -0.116691, -0.159739, 0.171409, -0.31495, 0.340422, -0.162119, -0.37954, 0.338636, -0.16015, -0.313073, -0.11953, -0.206875, 0.428385, 0.12861, 0.124513, 0.233763, 0.250567, 0.104901, 0.110982, 0.104882, 0.110452, 0.147398, 0.173654, 0.143045, 0.105842, 0.11913]"
O=C(OC)N1C=CC=C(C2/C(=C(/OC)O)C(C)=NC(C)=C2C#N)C1,"[-0.571953, 0.647068, -0.277864, -0.114523, -0.156651, -0.014677, -0.18877, -0.124387, 0.039411, 0.012247, -0.298375, 0.446688, -0.232784, -0.13709, -0.480479, 0.382004, -0.424356, -0.451985, 0.284614, -0.402975, -0.137394, 0.285278, -0.472367, -0.04799, 0.101258, 0.099905, 0.109342, 0.098371, 0.117559, 0.104583, 0.083264, 0.107609, 0.120647, 0.096167, 0.409224, 0.138096, 0.141179, 0.131421, 0.132547, 0.137578, 0.134687, 0.077525, 0.096346]"
S=c1n(N=Cc2c(CC)n[nH]c2)c(OCc2ccc(C)cc2)n[nH]1,"[-0.53687, 0.285614, -0.006258, -0.209244, 0.090078, -0.128704, 0.172711, -0.128873, -0.316287, -0.33939, -0.091445, -0.019706, 0.41259, -0.227278, 0.037693, 0.052453, -0.144816, -0.160622, 0.156914, -0.377462, -0.160791, -0.129742, -0.395871, -0.166561, 0.086947, 0.095453, 0.09072, 0.107592, 0.106922, 0.098043, 0.31232, 0.126955, 0.087253, 0.087172, 0.110148, 0.109079, 0.118698, 0.117666, 0.119216, 0.111255, 0.111343, 0.335081]"
Cc1cc(C)c2nc(C(F)(F)F)nc(N3CCOCC3)c2c1,"[-0.374809, 0.183122, -0.194252, 0.113496, -0.369644, 0.173958, -0.349088, 0.196141, 0.702356, -0.237119, -0.238207, -0.236063, -0.418772, 0.353974, -0.247428, -0.068966, 0.043826, -0.293913, 0.041731, -0.071262, -0.061205, -0.195006, 0.126073, 0.123524, 0.124493, 0.122157, 0.120934, 0.126172, 0.126139, 0.057486, 0.095499, 0.056441, 0.075511, 0.054864, 0.077821, 0.05901, 0.095279, 0.105726]"
Cc1ccc(S(=O)(=O)c2csc(C)n2)cc1,"[-0.382309, 0.193811, -0.157772, -0.064161, -0.112219, 1.053239, -0.595403, -0.589604, 0.032174, -0.199522, 0.068293, 0.275435, -0.39661, -0.377227, -0.068238, -0.157327, 0.121917, 0.12853, 0.12373, 0.120361, 0.119452, 0.180357, 0.151343, 0.143959, 0.143888, 0.123297, 0.120607]"
CCOC(=O)C1C(c2cccs2)NC(=O)NC1(O)C(F)(F)F,"[-0.361458, 0.130513, -0.268146, 0.59181, -0.522365, -0.28203, 0.16755, -0.052818, -0.156688, -0.109811, -0.189253, 0.084151, -0.473076, 0.708024, -0.632752, -0.516231, 0.303772, -0.564128, 0.65735, -0.220965, -0.22372, -0.233571, 0.119115, 0.121007, 0.114491, 0.068858, 0.074057, 0.135911, 0.073739, 0.1336, 0.126624, 0.158578, 0.321248, 0.331739, 0.384875]"
COC(=O)C(C(C)C)C(O)c1c(F)cccc1F,"[-0.122292, -0.262358, 0.600353, -0.534037, -0.216131, 0.128391, -0.368635, -0.366146, 0.238902, -0.549753, -0.220982, 0.280682, -0.148011, -0.257369, -0.027477, -0.256664, 0.295157, -0.142221, 0.103816, 0.109452, 0.100937, 0.103577, 0.049912, 0.108409, 0.104233, 0.110206, 0.094133, 0.110767, 0.10862, 0.046287, 0.377801, 0.143387, 0.113404, 0.14365]"
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Cc2cccs2)o1,"[-0.690927, 0.598784, -0.568784, 0.009301, 0.217981, -0.23632, -0.124026, -0.135723, 1.334512, -0.812759, -0.666683, -0.696489, -0.141487, 0.17497, -0.215898, 0.040779, -0.1895, -0.113949, -0.203814, 0.036981, -0.256059, 0.37111, 0.366918, 0.143025, 0.16741, 0.449806, 0.462024, 0.13498, 0.126615, 0.131522, 0.128414, 0.157285]"
COc1ccc(-c2nc(OC)[o+]c(-c3ccccc3)n2)cc1,"[-0.142115, -0.166, 0.325745, -0.20367, -0.042629, -0.056514, 0.471879, -0.531564, 0.665883, -0.186626, -0.125726, -0.256172, 0.483946, -0.050766, -0.075447, -0.087432, -0.035006, -0.09086, -0.070219, -0.458458, -0.022654, -0.231745, 0.113518, 0.113239, 0.125434, 0.148133, 0.122185, 0.128532, 0.135938, 0.12757, 0.120709, 0.123566, 0.119991, 0.123396, 0.120711, 0.123014, 0.140211]"
CNC(=O)c1cncc(Br)c1OC1CC1,"[-0.174664, -0.371774, 0.536812, -0.578448, -0.189332, 0.093769, -0.336855, 0.059487, -0.043079, -0.085678, 0.240491, -0.210303, 0.159094, -0.26365, -0.266182, 0.101195, 0.114984, 0.092072, 0.314162, 0.09855, 0.10608, 0.094352, 0.122104, 0.13314, 0.124928, 0.128746]"
CCOC1(CCN(C)C)c2ccccc2CCc2cccnc21,"[-0.357002, 0.117628, -0.293108, 0.207313, -0.221857, -0.023157, -0.144727, -0.227416, -0.223453, -0.039683, -0.116042, -0.116169, -0.09885, -0.162094, 0.075387, -0.153191, -0.155138, 0.041143, -0.107512, -0.156225, 0.07003, -0.3131, 0.112298, 0.110076, 0.101255, 0.1055, 0.030484, 0.048526, 0.090703, 0.084019, 0.056551, 0.063526, 0.07188, 0.095814, 0.095213, 0.09881, 0.071556, 0.095458, 0.102283, 0.105237, 0.102102, 0.101053, 0.083796, 0.085141, 0.08931, 0.087796, 0.11213, 0.115166, 0.08154]"
CNc1nc(C(N)=O)c(NC(=O)c2c(F)cccc2F)s1,"[-0.174725, -0.343955, 0.30175, -0.44519, -0.053527, 0.585523, -0.684485, -0.587824, 0.145054, -0.383773, 0.566508, -0.492366, -0.295088, 0.312012, -0.139987, -0.254582, -0.015347, -0.252696, 0.314131, -0.139534, 0.001873, 0.103127, 0.090941, 0.11558, 0.294606, 0.35585, 0.341825, 0.318264, 0.148854, 0.119162, 0.148021]"
O=C(O)CSc1cc(Cl)c2nonc2c1[N+](=O)[O-],"[-0.520801, 0.705638, -0.529005, -0.331982, -0.035312, 0.064856, -0.15989, 0.131622, -0.040049, 0.084162, -0.174457, 0.129041, -0.178067, 0.103663, -0.017998, 0.578678, -0.348153, -0.335555, 0.412431, 0.149375, 0.156362, 0.155441]"
Fc1c(F)ccc2c1[C@@](C#CCC)(C(F)(F)F)NC(=O)N2,"[-0.107055, 0.164931, 0.157539, -0.134025, -0.170843, -0.193487, 0.234894, -0.180589, 0.18017, -0.235144, -0.001318, -0.041784, -0.321051, 0.67616, -0.229881, -0.226836, -0.228227, -0.476708, 0.701941, -0.614783, -0.458361, 0.151921, 0.137402, 0.100794, 0.102492, 0.109031, 0.108842, 0.110475, 0.336093, 0.347408]"
Cc1cc(-c2c(F)cccc2Cl)c2c(N)n[nH]c2n1,"[-0.407373, 0.35009, -0.282075, 0.135958, -0.121556, 0.279888, -0.143679, -0.229648, -0.039365, -0.184593, 0.128343, -0.099723, -0.22955, 0.352675, -0.657594, -0.383881, -0.198771, 0.318751, -0.461068, 0.12933, 0.129397, 0.129371, 0.129496, 0.142586, 0.120777, 0.132176, 0.302728, 0.33798, 0.319331]"
COCCNc1c(-c2cccc(F)c2)nc2sc(C(N)=O)c(C)n12,"[-0.134345, -0.261057, 0.038514, -0.015025, -0.407671, 0.189913, 0.031863, 0.098405, -0.162043, -0.059204, -0.249039, 0.307911, -0.168401, -0.267257, -0.447891, 0.218609, 0.039041, -0.25247, 0.624321, -0.694097, -0.567438, 0.258496, -0.396919, -0.130484, 0.080423, 0.097709, 0.079298, 0.052177, 0.051799, 0.084255, 0.06691, 0.27125, 0.103578, 0.107802, 0.138639, 0.143155, 0.35668, 0.335971, 0.144469, 0.139437, 0.152717]"
COc1ncc(CNC2CCCCC2C)c(OC)n1,"[-0.127642, -0.23108, 0.569565, -0.499476, 0.132384, -0.150735, 0.004302, -0.436285, 0.128464, -0.175549, -0.115419, -0.115845, -0.155656, 0.032182, -0.354278, 0.412643, -0.204407, -0.128127, -0.554845, 0.101014, 0.109589, 0.101679, 0.095213, 0.051498, 0.075323, 0.23056, 0.012855, 0.064801, 0.075209, 0.061811, 0.063147, 0.059414, 0.06269, 0.067071, 0.064063, 0.041819, 0.108086, 0.104842, 0.100446, 0.109253, 0.105221, 0.1042]"
N#Cc1sccc1CS(=O)(=O)c1ccc(Cl)cc1,"[-0.416731, 0.286927, -0.089641, 0.143109, -0.150189, -0.15954, 0.104168, -0.342624, 1.079038, -0.573916, -0.587548, -0.123744, -0.055235, -0.147453, 0.181003, -0.119932, -0.15392, -0.045499, 0.166422, 0.137258, 0.169729, 0.161205, 0.128923, 0.137939, 0.143315, 0.126937]"
CCc1cc2nnc3c(F)c(CCN)ccc3n2n1,"[-0.315893, -0.129869, 0.22624, -0.340232, 0.210073, -0.186626, -0.139715, -0.018576, 0.205002, -0.124048, -0.016954, -0.200885, 0.077492, -0.693769, -0.073129, -0.182719, 0.13518, 0.111491, -0.337445, 0.105087, 0.103383, 0.105696, 0.09468, 0.093753, 0.170866, 0.092562, 0.091106, 0.061937, 0.059162, 0.278804, 0.287378, 0.12085, 0.129121]"
CCOc1sc(C2CCC2)nc1Br,"[-0.362709, 0.126174, -0.195043, 0.11042, -0.020899, 0.187261, -0.014865, -0.157767, -0.130231, -0.158965, -0.383019, 0.047944, -0.097643, 0.118407, 0.117772, 0.119091, 0.065624, 0.064185, 0.090971, 0.076119, 0.086163, 0.073799, 0.074154, 0.086839, 0.076217]"
COC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccncc1,"[-0.121613, -0.255575, 0.570325, -0.532663, -0.284829, 0.189969, 0.043577, -0.12131, -0.093357, -0.099238, -0.085446, -0.112452, -0.150451, -0.20975, 0.630737, -0.593009, -0.466687, 0.146233, 0.083566, -0.189074, 0.096601, -0.356216, 0.097692, -0.188575, 0.099706, 0.101886, 0.107463, 0.10982, 0.106939, 0.105409, 0.103663, 0.108769, 0.129665, 0.108987, 0.111385, 0.326911, 0.071944, 0.120053, 0.085241, 0.083955, 0.119747]"
CC(C)(N)c1cnc2c(Br)cccc2c1,"[-0.427754, 0.360776, -0.40092, -0.730478, -0.00715, 0.095854, -0.351355, 0.147077, 0.051775, -0.130251, -0.134882, -0.08059, -0.144182, 0.048001, -0.136307, 0.113399, 0.119101, 0.114545, 0.119735, 0.117402, 0.118677, 0.290888, 0.295964, 0.079863, 0.126017, 0.114654, 0.114238, 0.115906]"
Fc1cc(C2c3c(=O)n(C)c4ncnn4c3NC(=O)C2)ccc1,"[-0.165537, 0.310768, -0.280032, 0.101781, 0.024953, -0.274372, 0.469766, -0.520323, -0.11985, -0.205906, 0.381203, -0.501386, 0.187244, -0.333574, -5.1e-05, 0.321345, -0.41868, 0.605966, -0.52093, -0.306663, -0.179382, -0.052151, -0.245012, 0.142864, 0.092287, 0.120894, 0.128183, 0.129282, 0.128669, 0.33742, 0.138908, 0.147767, 0.102214, 0.11156, 0.140775]"
CC1CN(C(CN)c2c(O)ccc3ccccc23)CC(C)O1,"[-0.408309, 0.243398, -0.106103, -0.20908, 0.08246, 0.017522, -0.68809, -0.120693, 0.290618, -0.469024, -0.238764, -0.115326, 0.0472, -0.141609, -0.112632, -0.091139, -0.145968, 0.043397, -0.112034, 0.234708, -0.397417, -0.351649, 0.116709, 0.110706, 0.115788, 0.036211, 0.05903, 0.074058, 0.0301, 0.052449, 0.058662, 0.283192, 0.264963, 0.389276, 0.127379, 0.110813, 0.10558, 0.100928, 0.105664, 0.097019, 0.065682, 0.080724, 0.021596, 0.112747, 0.114544, 0.114714]"
COC(=O)c1sc(NCc2ccccc2)nc1Br,"[-0.114229, -0.254644, 0.590953, -0.542657, -0.267471, 0.043228, 0.342846, -0.32956, -0.014382, 0.063294, -0.140681, -0.091742, -0.095703, -0.08795, -0.142237, -0.470459, 0.248491, -0.066891, 0.098884, 0.108194, 0.101918, 0.315934, 0.081244, 0.081563, 0.112918, 0.106369, 0.105962, 0.105287, 0.111524]"
s1n(C(=O)CCc2ccccc2)c(=O)c2c1cccc2,"[0.079308, -0.273403, 0.574677, -0.464282, -0.274392, -0.153202, 0.108282, -0.157245, -0.094223, -0.117098, -0.094721, -0.159944, 0.505208, -0.481645, -0.097772, 0.034792, -0.135178, -0.057044, -0.10937, -0.064842, 0.121578, 0.120209, 0.093513, 0.092854, 0.106487, 0.102158, 0.103783, 0.102541, 0.108988, 0.126649, 0.115966, 0.11436, 0.123009]"
O=C(O)c1c(OCC(F)(F)F)cccc1OCC(F)(F)F,"[-0.524967, 0.688441, -0.56451, -0.282373, 0.276341, -0.201201, -0.150282, 0.765084, -0.236505, -0.24307, -0.25425, -0.25973, -0.023036, -0.240291, 0.271364, -0.216254, -0.157582, 0.764231, -0.23588, -0.254798, -0.25605, 0.43306, 0.130135, 0.12635, 0.131248, 0.112379, 0.138925, 0.137749, 0.125473]"
COc1ccccc1NC1CCN(C(=O)C(C(C)C)N(C)C)CC1,"[-0.129287, -0.236765, 0.153748, -0.202307, -0.119612, -0.100382, -0.200225, 0.134295, -0.432339, 0.153469, -0.199249, -0.020623, -0.173757, 0.441262, -0.543672, -0.049397, 0.103227, -0.365628, -0.365842, -0.124913, -0.227909, -0.23553, -0.014697, -0.205053, 0.089894, 0.088542, 0.101382, 0.128114, 0.101713, 0.102002, 0.112872, 0.263119, 0.051515, 0.086196, 0.091927, 0.063707, 0.088941, 0.057807, 0.040515, 0.109015, 0.102539, 0.105661, 0.108352, 0.103598, 0.103781, 0.087098, 0.091157, 0.093332, 0.09481, 0.098813, 0.083077, 0.061209, 0.067849, 0.097138, 0.085509]"
CCOc1nnc(C)c2c(C)n(-c3cccc(OC)c3)nc12,"[-0.365168, 0.117702, -0.230549, 0.326406, -0.326389, -0.270046, 0.263535, -0.398418, -0.168823, 0.177896, -0.391577, 0.113273, 0.170202, -0.202217, -0.042358, -0.245972, 0.279064, -0.209803, -0.133766, -0.283918, -0.323147, 0.050408, 0.115738, 0.11533, 0.114901, 0.063805, 0.06133, 0.127891, 0.128946, 0.128525, 0.141544, 0.134412, 0.136734, 0.12858, 0.116297, 0.124848, 0.111538, 0.098895, 0.098656, 0.145696]"
COc1cc(OC)c(-c2cc(C(=O)O)c(C)s2)c(OC)c1,"[-0.129757, -0.20601, 0.324161, -0.421395, 0.276635, -0.200493, -0.122933, -0.211958, 0.052577, -0.172909, -0.162881, 0.657249, -0.569994, -0.552665, 0.114601, -0.367326, 0.022479, 0.269726, -0.198185, -0.126213, -0.40806, 0.110092, 0.098966, 0.098652, 0.124248, 0.110559, 0.099062, 0.096027, 0.13481, 0.416497, 0.136595, 0.127524, 0.135856, 0.099491, 0.10908, 0.09656, 0.139332]"
O=c1c(CS(=O)(=O)c2ccccc2)cc2cccc3c2n1CCC3,"[-0.565619, 0.441559, -0.007748, -0.327243, 1.090111, -0.594274, -0.595435, -0.109998, -0.074607, -0.092914, -0.064268, -0.086204, -0.080566, -0.11877, 0.007783, -0.130685, -0.119217, -0.134028, 0.025325, 0.100945, -0.112619, -0.016981, -0.150898, -0.157553, 0.150056, 0.15034, 0.119608, 0.117508, 0.11149, 0.113243, 0.123024, 0.122747, 0.117986, 0.108502, 0.109476, 0.07934, 0.09328, 0.093746, 0.087077, 0.086304, 0.090178]"
CN(C)CCCNCc1ccc2c(n1)N(C)c1ncccc1N2C,"[-0.230518, -0.125162, -0.217223, -0.019137, -0.166707, 0.021295, -0.435494, -0.060979, 0.232473, -0.206359, -0.112915, 0.043241, 0.249183, -0.422349, -0.115217, -0.20684, 0.249365, -0.38937, 0.079482, -0.177381, -0.120251, 0.053069, -0.149592, -0.218892, 0.095377, 0.093606, 0.070151, 0.068982, 0.08411, 0.09324, 0.038065, 0.063344, 0.080563, 0.075616, 0.059409, 0.020839, 0.233521, 0.082755, 0.076529, 0.119095, 0.124487, 0.111261, 0.106323, 0.108877, 0.084206, 0.118628, 0.12461, 0.108383, 0.111219, 0.093085]"
O=C(OC(C)(C)C)N1[C@H](n2c(=O)[nH]c(=O)cc2)[C@@H](O)[C@H](O)[C@@H](O)C1,"[-0.553573, 0.683253, -0.346176, 0.451748, -0.425262, -0.438461, -0.438712, -0.29829, 0.166505, -0.204216, 0.658684, -0.583075, -0.487839, 0.602356, -0.562603, -0.36747, 0.150243, 0.122685, -0.541518, 0.116292, -0.564587, 0.16674, -0.564121, -0.1005, 0.123397, 0.12414, 0.121286, 0.128618, 0.126701, 0.124577, 0.127991, 0.121848, 0.128377, 0.08413, 0.354024, 0.161306, 0.11474, 0.056958, 0.384612, 0.063, 0.391068, 0.04889, 0.385715, 0.102237, 0.084282]"
O=C(O)C1=Nc2ncnn2C(c2cc(F)ccc2F)C1,"[-0.516282, 0.625419, -0.52175, 0.203776, -0.384318, 0.393915, -0.461569, 0.155678, -0.317378, 0.020591, 0.118407, -0.058463, -0.245314, 0.293089, -0.16391, -0.195811, -0.179975, 0.236384, -0.136035, -0.257607, 0.437994, 0.125359, 0.095738, 0.150515, 0.149163, 0.146302, 0.148076, 0.138004]"
CCCC1CN(COC)c2cc(N)ccc2N1CCC,"[-0.325689, -0.074075, -0.182547, 0.088767, -0.07506, -0.229381, 0.124187, -0.267319, -0.127739, 0.11614, -0.323421, 0.287887, -0.680088, -0.245701, -0.172729, 0.063846, -0.214671, -0.019752, -0.110304, -0.325715, 0.099083, 0.099009, 0.094986, 0.066996, 0.060125, 0.075829, 0.076784, 0.038276, 0.077642, 0.088992, 0.061301, 0.062622, 0.097404, 0.077826, 0.078932, 0.126146, 0.31138, 0.312401, 0.115005, 0.106192, 0.059482, 0.064212, 0.070652, 0.073308, 0.099904, 0.099686, 0.099186]"
CCC(O)Cn1ncnc1C1(Cn2ccnc2)CC1,"[-0.317176, -0.137292, 0.227837, -0.563133, -0.141092, 0.101735, -0.346105, 0.150522, -0.465005, 0.22711, 0.064921, -0.070365, 0.03489, -0.139473, -0.049303, -0.416641, 0.0737, -0.24293, -0.246596, 0.100553, 0.106274, 0.097198, 0.088887, 0.074829, 0.030986, 0.353756, 0.114409, 0.095246, 0.12241, 0.100268, 0.097953, 0.135885, 0.11762, 0.119713, 0.124475, 0.126771, 0.125189, 0.121977]"
O=c1[nH]cnc2n([C@H]3[C@H](O)[C@H](O)[C@@]4(C(=O)NC)[C@@H]3C4)cnc12,"[-0.550504, 0.522581, -0.3865, 0.270038, -0.45183, 0.25229, -0.088576, 0.055121, 0.146869, -0.541384, 0.149236, -0.550287, -0.070432, 0.513852, -0.567702, -0.362796, -0.154448, -0.100381, -0.244399, 0.122219, -0.371792, -0.07417, 0.340196, 0.100167, 0.086064, 0.071164, 0.371446, 0.048443, 0.377773, 0.285965, 0.093144, 0.093195, 0.112703, 0.115939, 0.121939, 0.141421, 0.123437]"
Clc1ccc2ncc(I)n2n1,"[-0.088478, 0.266095, -0.180691, -0.094862, 0.246896, -0.420583, -0.006484, -0.021599, -0.011714, 0.151786, -0.282296, 0.148753, 0.155451, 0.137724]"
[O-][N+](=O)c1cc2c(cc1)C(=O)/C(=C/c1cc(O)c(O)cc1)C2=O,"[-0.375892, 0.578882, -0.382217, 0.065858, -0.102477, -0.034984, -0.02001, -0.064582, -0.093741, 0.403677, -0.44874, -0.216775, 0.012077, 0.072289, -0.278978, 0.215681, -0.474828, 0.239397, -0.46705, -0.244767, -0.098672, 0.416412, -0.430991, 0.138702, 0.131752, 0.139334, 0.113818, 0.137694, 0.402368, 0.411196, 0.136586, 0.118982]"
S1/C(=C/c2cc([N+]([O-])=O)ccc2)C(=O)N=C1NO,"[-0.056263, -0.08796, -0.081571, 0.116138, -0.145581, 0.058636, 0.583628, -0.391447, -0.390245, -0.117762, -0.075599, -0.107134, 0.567125, -0.457729, -0.526691, 0.351961, -0.179989, -0.38208, 0.133463, 0.134731, 0.131067, 0.120064, 0.120711, 0.303764, 0.378763]"
S=C=N[C@@H]1[C@@H](CO)O[C@@H](n2c(=O)nc(N)cc2)[C@H]1O,"[-0.270436, 0.241792, -0.214324, 0.076404, 0.117554, 0.043381, -0.530732, -0.318487, 0.227596, -0.180561, 0.630758, -0.596766, -0.60791, 0.527307, -0.650769, -0.370427, 0.114357, 0.13466, -0.545186, 0.103074, 0.072634, 0.07998, 0.061061, 0.374192, 0.059483, 0.355746, 0.353729, 0.148339, 0.110755, 0.070743, 0.382055]"
CCCc1ccc(NC(=O)CCC2=C(C)NS(=O)(=O)N=C2C)cc1,"[-0.330819, -0.06513, -0.173063, 0.08567, -0.142363, -0.209064, 0.235419, -0.43173, 0.579309, -0.520041, -0.282245, -0.11985, -0.222838, 0.344349, -0.409144, -0.518051, 1.30331, -0.574975, -0.573858, -0.569637, 0.393939, -0.404444, -0.19631, -0.139685, 0.099081, 0.099386, 0.097183, 0.064086, 0.06362, 0.079218, 0.080424, 0.108386, 0.117617, 0.301328, 0.112499, 0.110742, 0.082249, 0.084955, 0.140331, 0.150711, 0.147695, 0.342533, 0.140398, 0.145691, 0.141797, 0.122942, 0.108376]"
COc1cc(C)c(C(C(C)C)C(N)C(=O)O)c(C)c1,"[-0.129028, -0.218157, 0.270531, -0.300451, 0.133882, -0.369006, -0.078246, -0.084097, 0.103687, -0.362907, -0.360531, 0.031051, -0.683563, 0.653261, -0.554463, -0.544397, 0.143624, -0.371456, -0.322265, 0.09461, 0.095528, 0.106189, 0.127348, 0.109413, 0.12086, 0.121362, 0.061239, 0.040491, 0.107348, 0.109199, 0.102232, 0.103733, 0.105264, 0.103038, 0.073287, 0.283041, 0.289296, 0.419592, 0.118185, 0.114378, 0.119942, 0.116957]"
CC1CCC(C(=S)Nc2ccccc2)c2ncc(C(=O)O)c(=O)n21,"[-0.390334, 0.184384, -0.184443, -0.130724, -0.131351, 0.328258, -0.528956, -0.312495, 0.197643, -0.170068, -0.079241, -0.097323, -0.078637, -0.161841, 0.390586, -0.440847, 0.183454, -0.299444, 0.672574, -0.593941, -0.530906, 0.506334, -0.515188, -0.176473, 0.127703, 0.126541, 0.111626, 0.070448, 0.104791, 0.092002, 0.091569, 0.087655, 0.105695, 0.318853, 0.129538, 0.110411, 0.110615, 0.11326, 0.127087, 0.108418, 0.422765]"
COc1cccc2c1c(C(=CC(=O)O)C(C)C)cn2C,"[-0.130451, -0.187589, 0.237467, -0.288833, -0.073936, -0.2328, 0.123194, -0.143569, -0.045831, 0.150725, -0.350662, 0.7062, -0.580206, -0.55483, 0.078685, -0.354421, -0.358503, -0.124349, 0.007336, -0.21275, 0.094015, 0.096121, 0.10755, 0.117727, 0.101165, 0.111986, 0.140161, 0.417164, 0.057446, 0.102909, 0.108821, 0.099103, 0.107525, 0.098501, 0.105146, 0.128546, 0.108009, 0.12504, 0.108191]"
Cc1[nH][nH]c(=O)c1Oc1ccc(Cl)cc1Cl,"[-0.383293, 0.195832, -0.251424, -0.316813, 0.436266, -0.560103, -0.058971, -0.167109, 0.193583, -0.164502, -0.141594, 0.150723, -0.134314, -0.206586, 0.0521, -0.086959, 0.135147, 0.146621, 0.142249, 0.28917, 0.31034, 0.141421, 0.131298, 0.146918]"
COc1cccc(C(C)(N)C(C)N2CCCCC2)c1,"[-0.133147, -0.218722, 0.260463, -0.259079, -0.070121, -0.167086, 0.065128, 0.261902, -0.424396, -0.718059, 0.10525, -0.388742, -0.228407, -0.024115, -0.142735, -0.116362, -0.150839, -0.018061, -0.248902, 0.094429, 0.107551, 0.093783, 0.116834, 0.100669, 0.098909, 0.112264, 0.11052, 0.101155, 0.285536, 0.287554, 0.0511, 0.105864, 0.106084, 0.105274, 0.041823, 0.052603, 0.071761, 0.073786, 0.062002, 0.059786, 0.068942, 0.072153, 0.061855, 0.047124, 0.126669]"
CCOC(=O)c1cnc2ccc(OC)cc2c1NCCCO,"[-0.36503, 0.121967, -0.285396, 0.576922, -0.554688, -0.288073, 0.116064, -0.429706, 0.194366, -0.134097, -0.201863, 0.2524, -0.216165, -0.132415, -0.248618, -0.04107, 0.255387, -0.316644, 0.02321, -0.219305, 0.126266, -0.563463, 0.115782, 0.115295, 0.115252, 0.064483, 0.064215, 0.08549, 0.124928, 0.121808, 0.109866, 0.096705, 0.096162, 0.113256, 0.290958, 0.080795, 0.073158, 0.085373, 0.096304, 0.037111, 0.066097, 0.376917]"
O=C(N1CCCCC1)C(=O)C1(OC)OCCCC1,"[-0.508299, 0.398385, -0.161615, -0.032033, -0.139911, -0.123201, -0.143726, -0.023202, 0.270855, -0.364362, 0.337775, -0.287396, -0.13073, -0.321529, 0.075827, -0.172992, -0.099868, -0.267717, 0.064854, 0.075804, 0.088107, 0.075861, 0.06878, 0.068486, 0.079299, 0.083371, 0.089867, 0.068017, 0.083257, 0.087887, 0.107069, 0.05535, 0.072217, 0.08488, 0.083835, 0.075438, 0.078676, 0.097102, 0.105583]"
Cc1cc2occ(CCC(=O)O)c(=O)c2c(C)c1Cl,"[-0.371052, 0.145041, -0.270741, 0.247038, -0.154025, 0.096723, -0.133487, -0.113453, -0.282276, 0.703847, -0.559756, -0.568155, 0.392606, -0.483703, -0.191273, 0.133196, -0.367182, 0.002019, -0.105494, 0.128586, 0.124304, 0.124132, 0.145816, 0.114141, 0.089131, 0.094514, 0.132514, 0.133346, 0.420582, 0.134031, 0.105818, 0.133211]"
COc1ccc(C2SCC(C(=O)O)N2C(C)=O)cc1OC,"[-0.134236, -0.187496, 0.138502, -0.211722, -0.144858, 0.029469, 0.083865, -0.119843, -0.178525, 0.006134, 0.639199, -0.537493, -0.544866, -0.237101, 0.593052, -0.466987, -0.573434, -0.253259, 0.165321, -0.19744, -0.129536, 0.097691, 0.09756, 0.10949, 0.118287, 0.108461, 0.08387, 0.136975, 0.113102, 0.10884, 0.426255, 0.154147, 0.151713, 0.142417, 0.131305, 0.095387, 0.091848, 0.093909]"
O=S(=O)(NCC(O)c1ccoc1)c1ccccc1Br,"[-0.575013, 1.162871, -0.56611, -0.533794, -0.020463, 0.230448, -0.561014, -0.066611, -0.251858, 0.023571, -0.126954, -0.023641, -0.147181, -0.064891, -0.090699, -0.053276, -0.134167, 0.115849, -0.098116, 0.311046, 0.089395, 0.082893, 0.044355, 0.378222, 0.148619, 0.117049, 0.118752, 0.125018, 0.118158, 0.119421, 0.12812]"
CCn1c(C)cc(C)c(-c2nc(C3CCOC3)no2)c1=O,"[-0.351218, 0.0306, -0.140412, 0.300063, -0.41364, -0.342574, 0.247771, -0.37997, -0.267096, 0.398863, -0.49086, 0.309246, -0.056821, -0.178613, 0.072115, -0.308371, 0.040615, -0.304486, -0.073146, 0.474664, -0.542256, 0.104905, 0.120168, 0.121481, 0.076698, 0.094107, 0.143089, 0.145139, 0.138712, 0.13264, 0.133591, 0.132749, 0.123889, 0.092141, 0.090878, 0.090579, 0.062239, 0.044807, 0.052962, 0.074749]"
COC(=O)c1sc2nc(C(OC)OC)ccc2c1N,"[-0.127016, -0.249558, 0.580897, -0.548075, -0.310618, 0.009676, 0.177515, -0.376534, 0.18433, 0.273907, -0.279099, -0.128514, -0.280497, -0.129935, -0.172342, -0.04277, -0.083961, 0.290497, -0.615275, 0.101416, 0.111173, 0.10197, 0.035341, 0.103987, 0.087751, 0.084071, 0.104036, 0.088284, 0.085471, 0.130397, 0.116938, 0.34349, 0.333046]"
CC(C(=O)Nc1nccs1)N(C)Cc1cccs1,"[-0.369805, 0.01757, 0.562127, -0.521018, -0.433334, 0.320526, -0.387184, 0.048641, -0.233519, 0.014024, -0.167121, -0.230549, -0.060199, 0.013758, -0.181828, -0.113657, -0.196261, 0.049966, 0.115818, 0.116836, 0.122711, 0.070514, 0.328539, 0.112813, 0.160959, 0.082389, 0.107194, 0.096557, 0.090205, 0.07686, 0.125007, 0.117235, 0.144229]"
O=C(NC1CCCCC1)C1(N(C=O)C(C)C)CCCCC1,"[-0.552322, 0.47334, -0.448051, 0.156557, -0.194286, -0.118308, -0.128108, -0.116852, -0.188317, 0.118104, -0.208857, 0.377153, -0.512405, 0.232939, -0.403148, -0.398807, -0.206239, -0.113116, -0.121145, -0.111354, -0.199955, 0.308465, 0.04058, 0.086387, 0.081002, 0.068553, 0.069855, 0.067511, 0.069123, 0.069879, 0.067435, 0.083275, 0.078758, 0.049103, 0.049469, 0.121429, 0.108135, 0.116855, 0.113456, 0.12407, 0.102908, 0.09724, 0.082336, 0.080328, 0.062318, 0.07231, 0.070875, 0.075431, 0.064414, 0.094022, 0.087657]"
C[C@@H]1C[C@H](O)[C@@]2(C)C(CO)=CCC[C@@H]2[C@@]1(C)CC(=O)O,"[-0.358308, 0.023976, -0.241223, 0.207672, -0.560457, 0.068119, -0.384224, -0.021889, 0.090831, -0.555563, -0.17414, -0.102392, -0.156854, -0.063762, 0.154682, -0.386322, -0.342982, 0.714889, -0.568101, -0.564105, 0.096435, 0.111571, 0.108004, 0.052672, 0.091658, 0.084582, 0.049002, 0.364761, 0.10618, 0.106704, 0.121478, 0.077336, 0.046148, 0.363305, 0.087596, 0.075855, 0.075367, 0.073543, 0.07579, 0.054217, 0.117449, 0.105681, 0.113784, 0.125767, 0.118114, 0.417152]"
COc1ncnc2c1oc1nc(C(C)C)c3c(c21)CC(C)(C)OC3,"[-0.130967, -0.189142, 0.36235, -0.454408, 0.254176, -0.403719, 0.182084, 0.007341, -0.178308, 0.370763, -0.452001, 0.219596, 0.06816, -0.360813, -0.36079, -0.105437, 0.141013, -0.181285, -0.268497, 0.385144, -0.436004, -0.421099, -0.326951, 0.046529, 0.10606, 0.113434, 0.107208, 0.084427, 0.068479, 0.112088, 0.109596, 0.103313, 0.113539, 0.103343, 0.112034, 0.112155, 0.117918, 0.125403, 0.1317, 0.116373, 0.121012, 0.120547, 0.120754, 0.076844, 0.056039]"
COCc1c(C(=O)OC)c2cc(OC)ccc2n1C,"[-0.132886, -0.249414, -0.009007, 0.128251, -0.287913, 0.585726, -0.560551, -0.236473, -0.127353, 0.038704, -0.265024, 0.250981, -0.220442, -0.132585, -0.239878, -0.16083, 0.072335, 0.007402, -0.222941, 0.101574, 0.086975, 0.079922, 0.090632, 0.086907, 0.098827, 0.09943, 0.10641, 0.128212, 0.108468, 0.093432, 0.093796, 0.117079, 0.119635, 0.127399, 0.109484, 0.113717]"
Cn1nc(C(F)(F)F)c(Br)c1CO,"[-0.249848, 0.209503, -0.287991, -0.095953, 0.775694, -0.255322, -0.254318, -0.237869, -0.067591, -0.046492, 0.025441, 0.078649, -0.520482, 0.136948, 0.120761, 0.131495, 0.071004, 0.090283, 0.376089]"
FC(F)(F)c1oc2c(n1)c(OC)ccc2C1=NNC(=O)CC1C,"[-0.229138, 0.719631, -0.229178, -0.219929, 0.180061, -0.173338, 0.178157, 0.023363, -0.339352, 0.225566, -0.173356, -0.13539, -0.253889, -0.087158, -0.087615, 0.149982, -0.222153, -0.266374, 0.559611, -0.570511, -0.287766, 0.030208, -0.358585, 0.102648, 0.117056, 0.102797, 0.129438, 0.117992, 0.315582, 0.12999, 0.131765, 0.07383, 0.117746, 0.116994, 0.111313]"
Cn1c(N2CCCC(C(=O)O)C2)cc(=O)n(C)c1=O,"[-0.206775, -0.16735, 0.323594, -0.197941, -0.019463, -0.139567, -0.143773, -0.147868, 0.653218, -0.521094, -0.549499, -0.034187, -0.486687, 0.541317, -0.565637, -0.18355, -0.206449, 0.576056, -0.576048, 0.107223, 0.129999, 0.115485, 0.059997, 0.088818, 0.096102, 0.087256, 0.078647, 0.090209, 0.101898, 0.417946, 0.073369, 0.090412, 0.160744, 0.112655, 0.1242, 0.116745]"
NCn1cc(-c2ccc(Br)cc2)c(=O)o1,"[-0.704089, 0.132115, 0.029703, -0.041989, -0.161217, 0.094299, -0.111706, -0.137211, 0.113949, -0.141453, -0.140821, -0.117257, 0.533622, -0.507902, -0.2141, 0.301972, 0.292627, 0.06744, 0.066427, 0.149778, 0.122933, 0.132123, 0.127696, 0.113058]"
CC(=O)c1cnoc1-c1ccc2c(c1)NC(=O)C(C)O2,"[-0.464943, 0.540839, -0.493825, -0.216798, 0.030514, -0.213712, -0.065804, 0.211163, 0.00833, -0.119052, -0.189634, 0.175211, 0.129424, -0.207591, -0.400185, 0.509202, -0.53378, 0.138035, -0.384314, -0.240703, 0.147059, 0.144802, 0.140686, 0.148721, 0.119211, 0.143463, 0.140358, 0.343303, 0.073683, 0.129558, 0.129138, 0.127638]"
CCC(C)c1ccc(-c2c(C(=O)O)nn(C)c2N)cc1,"[-0.32262, -0.109601, 0.033533, -0.354092, 0.074688, -0.154333, -0.147102, 0.088589, -0.193141, -0.00755, 0.664032, -0.54843, -0.532985, -0.362355, 0.132015, -0.237675, 0.25712, -0.655525, -0.129696, -0.154929, 0.09914, 0.100001, 0.096139, 0.066792, 0.063921, 0.051873, 0.10512, 0.10558, 0.100963, 0.105144, 0.103811, 0.416616, 0.118037, 0.113869, 0.142655, 0.329397, 0.3194, 0.111786, 0.109812]"
Cc1cccc(-c2c(C(=O)O)c(C(=O)O)nc(C(=O)O)c2C(=O)O)n1,"[-0.41044, 0.32745, -0.204999, -0.037883, -0.151823, 0.201916, 0.105367, -0.137135, 0.655414, -0.515199, -0.528876, 0.143595, 0.638022, -0.512928, -0.547447, -0.311196, 0.141849, 0.63283, -0.518204, -0.526427, -0.139396, 0.658463, -0.522853, -0.512354, -0.418491, 0.128908, 0.130252, 0.128086, 0.123969, 0.111884, 0.126695, 0.433338, 0.439958, 0.440527, 0.427132]"
O=C1Nc2cc(Br)cc(Br)c2C1=O,"[-0.456719, 0.467096, -0.418624, 0.273155, -0.254768, 0.179268, -0.083554, -0.227711, 0.161306, -0.057125, -0.200403, 0.344749, -0.378332, 0.354228, 0.15248, 0.144954]"
COc1ccc(Cc2nnc(Cl)o2)cc1OC,"[-0.134172, -0.187145, 0.138108, -0.215842, -0.162488, 0.10545, -0.260261, 0.396702, -0.298392, -0.307545, 0.377176, -0.0142, -0.231014, -0.265952, 0.161018, -0.199925, -0.130662, 0.1101, 0.097054, 0.098314, 0.122758, 0.113955, 0.137052, 0.134752, 0.134218, 0.093322, 0.095475, 0.092146]"
O=C1N(C(C)(C)C)C(=O)c2c1cc(C(=O)NCc1occc1)cc2,"[-0.461845, 0.502489, -0.300632, 0.389192, -0.41164, -0.421192, -0.41957, 0.502289, -0.464527, -0.065683, -0.068703, -0.094521, -0.025826, 0.523683, -0.548079, -0.415117, -0.037314, 0.183913, -0.157223, 0.019404, -0.203497, -0.260044, -0.085104, -0.065058, 0.120794, 0.121328, 0.119189, 0.12507, 0.121579, 0.118672, 0.12157, 0.124659, 0.118634, 0.12267, 0.300207, 0.118649, 0.090565, 0.115241, 0.142258, 0.153503, 0.126573, 0.123442]"
CCc1sc(C)cc1C(N)c1ccc(OC)c(OC)c1,"[-0.320399, -0.096161, -0.013283, -0.038461, 0.093695, -0.35778, -0.254223, -0.042066, 0.158442, -0.708419, 0.063159, -0.136237, -0.185611, 0.139819, -0.234198, -0.132042, 0.149911, -0.232196, -0.13271, -0.239738, 0.101544, 0.099416, 0.095955, 0.08394, 0.083156, 0.131197, 0.120573, 0.120349, 0.118371, 0.051279, 0.288399, 0.28998, 0.104206, 0.127466, 0.089458, 0.103443, 0.090927, 0.091131, 0.09102, 0.103639, 0.133046]"
O=C(O)CC1CC(=O)c2cc(Cl)ccc2S1,"[-0.562225, 0.70242, -0.55705, -0.311183, 0.061067, -0.290633, 0.468525, -0.471676, -0.072014, -0.144466, 0.143903, -0.133014, -0.114844, -0.119488, 0.05727, -0.113393, 0.427805, 0.151268, 0.132817, 0.089229, 0.130298, 0.126937, 0.13769, 0.132795, 0.127963]"
O(c1ccc(C2N=C(N)N=C(c3c(O)ccc(C)c3)C2)cc1)C,"[-0.223516, 0.253485, -0.247269, -0.106257, 0.024974, 0.164808, -0.580454, 0.57658, -0.691844, -0.490962, 0.357698, -0.112966, 0.294898, -0.475246, -0.255109, -0.116179, 0.127204, -0.368939, -0.155052, -0.282147, -0.130906, -0.21772, -0.133033, 0.117396, 0.106961, 0.045913, 0.329949, 0.336759, 0.398533, 0.128475, 0.111162, 0.113626, 0.115784, 0.118285, 0.112037, 0.111881, 0.116507, 0.105096, 0.123618, 0.094563, 0.107377, 0.094031]"
Cc1cccc(NCC(=O)c2oc3ccc(F)cc3c2C)c1,"[-0.375123, 0.182974, -0.220795, -0.070179, -0.240848, 0.241548, -0.382126, -0.097959, 0.400418, -0.445063, 0.011156, -0.192573, 0.198476, -0.156579, -0.200145, 0.280801, -0.163621, -0.241379, -0.037521, 0.079849, -0.352586, -0.292381, 0.116691, 0.11772, 0.115683, 0.104195, 0.097522, 0.110653, 0.266658, 0.096681, 0.1066, 0.141969, 0.1426, 0.147505, 0.128006, 0.130437, 0.130813, 0.119919]"
FC(F)(F)C(OCC)(C#CC1CC1)c1c(=O)[nH]c(C)c(CC)c1,"[-0.237807, 0.69984, -0.229799, -0.245404, 0.171469, -0.295064, 0.119873, -0.3726, -0.206837, -0.03081, 0.032873, -0.225929, -0.219215, -0.154122, 0.500312, -0.57748, -0.361387, 0.266747, -0.407621, -0.0673, -0.099697, -0.326184, -0.076014, 0.066699, 0.051622, 0.105632, 0.115424, 0.111167, 0.107713, 0.119982, 0.120457, 0.119752, 0.119034, 0.31702, 0.138432, 0.136759, 0.137416, 0.075606, 0.080928, 0.103072, 0.09989, 0.102947, 0.112605]"
CCC(C)c1cc(C(=O)O)cc2ccc(=O)n(C(C)C(C)=O)c12,"[-0.32556, -0.112563, 0.037325, -0.357585, -0.01248, -0.109024, -0.090137, 0.649723, -0.566619, -0.546398, -0.11482, 0.002725, -0.048354, -0.255344, 0.511722, -0.530276, -0.18216, 0.041041, -0.376026, 0.50821, -0.483672, -0.476525, 0.13037, 0.102878, 0.102651, 0.105727, 0.067158, 0.082086, 0.045676, 0.111981, 0.113748, 0.110892, 0.113691, 0.422386, 0.120528, 0.128598, 0.149769, 0.088295, 0.130398, 0.122624, 0.128763, 0.148193, 0.170942, 0.139444]"
CN1C(=O)C2(NC(=O)c3ccccc3N2)c2ccccc21,"[-0.198147, -0.112453, 0.410812, -0.487352, 0.269752, -0.468849, 0.558866, -0.576775, -0.166891, -0.064141, -0.147952, -0.048306, -0.219215, 0.247379, -0.433994, -0.119798, -0.084542, -0.126524, -0.076214, -0.196062, 0.143462, 0.128119, 0.111897, 0.112675, 0.335758, 0.115898, 0.109123, 0.10471, 0.125734, 0.304372, 0.111885, 0.1079, 0.108607, 0.120264]"
CSc1cc(I)ccc1N,"[-0.347464, -0.086488, -0.063115, -0.138417, 0.024416, -0.133173, -0.099338, -0.208591, 0.286563, -0.651505, 0.132007, 0.129752, 0.146976, 0.120079, 0.119599, 0.124191, 0.313444, 0.331064]"
Cc1cccc(C(c2nc(C)nn2-c2ccccn2)N(C)C)c1,"[-0.374045, 0.170928, -0.174242, -0.085473, -0.137026, 0.070947, 0.004618, 0.252458, -0.492501, 0.398739, -0.409828, -0.385644, 0.01198, 0.301008, -0.206315, -0.019042, -0.146395, 0.108648, -0.365667, -0.130755, -0.233915, -0.228614, -0.212644, 0.117106, 0.116179, 0.11592, 0.106553, 0.104659, 0.103401, 0.04566, 0.141457, 0.139576, 0.139384, 0.138616, 0.119429, 0.123881, 0.097167, 0.108893, 0.101767, 0.075457, 0.099419, 0.07789, 0.105385, 0.10498]"
OC=C1CN(C(c2ccccc2)c2ccccc2)C1,"[-0.469651, 0.03592, -0.069648, -0.071139, -0.223074, 0.034157, 0.064461, -0.134072, -0.094948, -0.109253, -0.096041, -0.154555, 0.06537, -0.150769, -0.093919, -0.112336, -0.096053, -0.133299, -0.058623, 0.39735, 0.092543, 0.075968, 0.077117, 0.042534, 0.103907, 0.103059, 0.098867, 0.102647, 0.104381, 0.10171, 0.101862, 0.099743, 0.103161, 0.103069, 0.078786, 0.080768]"
S=C1N=C(O)/C(=C/N2c3c(cccc3)CC2)C(=O)N1C,"[-0.500416, 0.397304, -0.553336, 0.507565, -0.488506, -0.308022, 0.108711, 0.013985, 0.097985, 0.04651, -0.135364, -0.107188, -0.083416, -0.178427, -0.186399, -0.027402, 0.499855, -0.52604, -0.113794, -0.215831, 0.420773, 0.104851, 0.117014, 0.109966, 0.112704, 0.12385, 0.103678, 0.106392, 0.103018, 0.105384, 0.112743, 0.112458, 0.119392]"
COCc1cc(C(=O)O)nn1-c1ccccc1Cl,"[-0.138798, -0.229262, 0.005922, 0.109832, -0.25394, 0.010306, 0.631117, -0.527603, -0.529969, -0.31721, 0.115913, 0.075159, -0.138841, -0.08806, -0.068312, -0.142196, 0.092352, -0.089059, 0.082792, 0.107093, 0.084122, 0.069024, 0.071415, 0.162074, 0.407547, 0.129197, 0.117152, 0.118642, 0.133592]"
Cc1ccc(Cn2nc(-c3ccco3)c3sc(C)nc3c2=O)cc1,"[-0.376699, 0.158138, -0.162689, -0.134344, 0.065401, -0.089972, 0.059043, -0.223195, 0.093211, 0.149542, -0.226411, -0.197686, 0.029044, -0.148914, -0.063123, 0.026976, 0.286096, -0.401791, -0.355633, 0.05809, 0.401526, -0.512407, -0.137833, -0.165201, 0.116666, 0.117622, 0.118658, 0.110316, 0.114852, 0.104023, 0.10562, 0.149779, 0.14438, 0.122921, 0.149288, 0.148772, 0.154624, 0.103489, 0.10782]"
O=C(c1c2c(ccc1)cccc2)C[n+]1cn(C)cc1,"[-0.413896, 0.454932, -0.091568, 0.047462, 0.068702, -0.120195, -0.092046, -0.101198, -0.129201, -0.087079, -0.073944, -0.156156, -0.177354, 0.068388, 0.04295, 0.129429, -0.243425, -0.090536, -0.054929, 0.120572, 0.119481, 0.117866, 0.117977, 0.112716, 0.110886, 0.099609, 0.146794, 0.137374, 0.171306, 0.14429, 0.14012, 0.146135, 0.167705, 0.166831]"
CC1CCC(CCC(=O)Nc2ccnc(N(C)C)n2)O1,"[-0.408476, 0.269775, -0.192522, -0.194858, 0.210573, -0.182388, -0.279927, 0.596144, -0.504462, -0.456718, 0.452371, -0.350876, 0.175423, -0.4788, 0.481111, -0.099463, -0.218296, -0.212746, -0.542959, -0.359449, 0.110218, 0.112961, 0.113809, 0.01637, 0.078879, 0.089479, 0.080343, 0.088721, 0.031511, 0.087688, 0.085835, 0.11702, 0.11617, 0.320338, 0.144791, 0.08981, 0.096158, 0.108467, 0.103836, 0.105738, 0.103069, 0.095328]"
CC(c1n[nH]c(=S)n1-c1ccccc1)N1CCCCC1,"[-0.376011, 0.095928, 0.240917, -0.285179, -0.169138, 0.331793, -0.597748, -0.149905, 0.173866, -0.163218, -0.078211, -0.092927, -0.074025, -0.142496, -0.245252, -0.027071, -0.154016, -0.114803, -0.157893, -0.03371, 0.126044, 0.122684, 0.118332, 0.039332, 0.337637, 0.131995, 0.110611, 0.109332, 0.11181, 0.126379, 0.066031, 0.06854, 0.076398, 0.071685, 0.065289, 0.067074, 0.058322, 0.079044, 0.064357, 0.068202]"
N#CC1CC2CC2N1C(=O)C(N)C12CC3CC(CC(CO)(C3)C1)C2,"[-0.443823, 0.275736, 0.08949, -0.183339, -0.079991, -0.221623, 0.025062, -0.228881, 0.493298, -0.520539, 0.031452, -0.685212, 0.111927, -0.217374, 0.047972, -0.190536, 0.051298, -0.212714, 0.110217, 0.070386, -0.544825, -0.208047, -0.233949, -0.208761, 0.107419, 0.110463, 0.114197, 0.097802, 0.136847, 0.136488, 0.08216, 0.059667, 0.285206, 0.282442, 0.076298, 0.074699, 0.049506, 0.072275, 0.070646, 0.048048, 0.077091, 0.068275, 0.066414, 0.035574, 0.354865, 0.081738, 0.071458, 0.08982, 0.073205, 0.073827, 0.076346]"
Cc1sc2nc3c(c(C4CC4)c2c1C)C(=O)CC3,"[-0.35506, 0.039859, -0.020804, 0.164569, -0.403618, 0.264567, -0.203796, 0.131713, -0.045621, -0.23148, -0.219178, -0.094876, 0.042552, -0.348323, 0.462699, -0.477848, -0.256845, -0.191389, 0.130409, 0.132524, 0.127139, 0.097795, 0.109866, 0.114043, 0.1149, 0.114632, 0.117738, 0.115366, 0.120826, 0.118423, 0.118402, 0.104996, 0.105819]"
CC(C)SCC1CN(Cc2c[nH]c3c2N=CNC3N)CC1O,"[-0.367098, 0.133382, -0.364771, -0.200092, -0.158174, -0.04842, -0.068157, -0.201496, -0.027379, -0.066572, -0.098682, -0.245191, -0.022395, 0.087974, -0.464264, 0.225981, -0.392036, 0.310958, -0.746034, -0.120183, 0.219081, -0.575688, 0.108146, 0.11336, 0.108441, 0.076942, 0.102585, 0.107927, 0.110232, 0.099489, 0.09321, 0.075467, 0.043544, 0.058113, 0.074553, 0.045189, 0.107508, 0.305027, 0.077335, 0.29056, 0.040413, 0.301515, 0.289355, 0.080195, 0.053216, 0.052663, 0.374275]"
CCN1CCC1c1cc(Nc2ncccc2C)nc(C)n1,"[-0.362663, 0.019579, -0.225924, -0.033509, -0.193838, 0.052579, 0.274609, -0.355295, 0.441414, -0.427647, 0.313119, -0.414226, 0.092818, -0.160575, -0.101557, 0.055284, -0.357295, -0.498687, 0.49198, -0.431326, -0.51623, 0.111382, 0.102911, 0.104151, 0.058588, 0.057844, 0.066622, 0.060319, 0.094886, 0.094031, 0.065047, 0.130095, 0.30932, 0.084698, 0.117549, 0.116884, 0.121099, 0.11895, 0.116792, 0.133245, 0.133128, 0.139847]"
Cc1cc(N2CCN(C(=O)c3ccco3)CC2)c(F)cc1C#N,"[-0.375551, 0.150759, -0.248725, 0.09382, -0.149479, -0.052521, -0.037927, -0.156764, 0.427331, -0.568939, 0.072791, -0.17945, -0.197327, 0.041365, -0.133536, -0.043, -0.04737, 0.193614, -0.138659, -0.228305, -0.021071, 0.287274, -0.470391, 0.127078, 0.128362, 0.12691, 0.119714, 0.074745, 0.094863, 0.077729, 0.109246, 0.159495, 0.148982, 0.124417, 0.091783, 0.079151, 0.094541, 0.071349, 0.153698]"
CC(=O)C1CCCN(C(=O)Cn2c3c(n(C(C)C)c2=O)CNCC3)C1,"[-0.477993, 0.540716, -0.488921, -0.129739, -0.141142, -0.146915, -0.026322, -0.179178, 0.478692, -0.525601, -0.133406, -0.196164, 0.040881, 0.014967, -0.220181, 0.241542, -0.390046, -0.395711, 0.558006, -0.582196, -0.019546, -0.42313, 0.020997, -0.186508, -0.059982, 0.156563, 0.139167, 0.145106, 0.071502, 0.081272, 0.084633, 0.08361, 0.090229, 0.074886, 0.089046, 0.129954, 0.100004, 0.046646, 0.110228, 0.113053, 0.12229, 0.112687, 0.126425, 0.115808, 0.076028, 0.053605, 0.250139, 0.070093, 0.041604, 0.094299, 0.078657, 0.082376, 0.086969]"
Cc1ccncc1C(=O)c1cncc(Br)c1C,"[-0.383087, 0.196731, -0.206862, 0.113386, -0.345311, 0.095168, -0.142365, 0.428168, -0.446833, -0.118363, 0.079329, -0.309627, 0.05875, 0.000155, -0.092382, 0.146144, -0.384155, 0.128397, 0.129586, 0.130431, 0.127466, 0.089343, 0.095059, 0.10311, 0.105258, 0.13634, 0.137536, 0.128628]"
O=C1C(OC)=C(OC)C(=O)C=C1C1COc2c(ccc(OC)c2)C1,"[-0.396768, 0.358994, 0.039101, -0.140405, -0.132898, -0.00053, -0.169273, -0.135558, 0.400377, -0.421579, -0.232631, 0.019808, -0.04276, 0.039221, -0.24095, 0.233608, -0.048414, -0.102518, -0.281459, 0.281636, -0.215988, -0.127352, -0.34958, -0.170813, 0.102522, 0.100265, 0.106333, 0.100569, 0.09753, 0.10064, 0.137836, 0.08538, 0.066759, 0.081445, 0.113003, 0.116582, 0.09475, 0.093582, 0.106529, 0.150595, 0.09848, 0.08393]"
CCC1N(C(=O)OCc2ccccc2)CCCC12CCCN2,"[-0.316397, -0.132247, 0.047641, -0.222437, 0.649814, -0.608883, -0.313484, 0.036754, 0.054019, -0.134419, -0.097066, -0.10012, -0.089828, -0.136702, -0.011057, -0.139855, -0.209723, 0.221451, -0.189723, -0.145642, 0.030299, -0.479854, 0.098645, 0.101568, 0.091139, 0.070759, 0.064168, 0.053097, 0.080726, 0.078714, 0.106548, 0.102595, 0.101697, 0.10211, 0.113764, 0.085538, 0.05958, 0.085054, 0.077261, 0.077915, 0.087867, 0.088259, 0.085458, 0.068769, 0.078722, 0.050183, 0.03962, 0.237701]"
O=c1n(CC(C)C)c2c(c(=O)n1C)cn([C@H](c1ccccc1)C)c2,"[-0.57563, 0.560942, -0.168529, -0.046377, 0.099808, -0.363765, -0.36396, 0.114469, -0.233228, 0.508336, -0.543041, -0.188347, -0.20493, -0.055076, 0.021443, 0.124957, 0.045437, -0.148274, -0.090856, -0.103344, -0.088476, -0.13923, -0.379687, -0.205059, 0.084514, 0.084714, 0.056248, 0.100914, 0.098354, 0.106642, 0.104221, 0.10826, 0.105858, 0.110472, 0.12166, 0.116622, 0.130698, 0.073979, 0.105389, 0.103895, 0.101706, 0.106476, 0.096712, 0.122736, 0.121971, 0.131277, 0.129099]"
CCOC(C(=O)N1CCCC1c1c(C)nn(C)c1C)c1ccccc1,"[-0.358811, 0.117405, -0.283053, 0.024139, 0.449995, -0.543628, -0.19527, -0.017468, -0.13141, -0.172149, 0.148432, -0.203345, 0.197104, -0.375555, -0.428957, 0.152455, -0.241569, 0.122842, -0.371653, 0.039808, -0.119942, -0.094181, -0.103585, -0.096044, -0.147666, 0.106723, 0.114902, 0.114236, 0.041119, 0.042837, 0.05488, 0.062999, 0.058734, 0.077213, 0.088126, 0.090656, 0.081733, 0.060109, 0.118348, 0.130301, 0.122727, 0.113576, 0.133524, 0.10888, 0.124359, 0.127095, 0.122423, 0.117352, 0.107339, 0.10168, 0.104757, 0.105475]"
Cc1cc2c(=O)[nH]c(SC(C)CN)nc2s1,"[-0.358631, 0.100926, -0.198862, -0.165136, 0.552725, -0.564882, -0.397857, 0.368994, -0.143192, 0.061022, -0.370597, 0.03115, -0.670812, -0.435973, 0.181977, 0.008802, 0.13631, 0.125875, 0.126293, 0.142483, 0.337168, 0.077525, 0.111481, 0.114416, 0.120379, 0.065806, 0.073243, 0.278871, 0.290497]"
Cc1cc(C)c2c(C(=O)N3CCNCC3)cn(C)c2c1,"[-0.368661, 0.165357, -0.262051, 0.142199, -0.367008, -0.083057, -0.164608, 0.499788, -0.572747, -0.173823, -0.058178, -0.014323, -0.430477, -0.004386, -0.050637, -0.09425, 0.033862, -0.225007, 0.107627, -0.275876, 0.113728, 0.113927, 0.115093, 0.108663, 0.117535, 0.1072, 0.126437, 0.078821, 0.068235, 0.071176, 0.060061, 0.22887, 0.078055, 0.062985, 0.088261, 0.064333, 0.13076, 0.125711, 0.110658, 0.110741, 0.115004]"
CN1CCCCC1(CCCc1cnccn1)C(=O)O,"[-0.235992, -0.188981, -0.023217, -0.156242, -0.113391, -0.181617, 0.082886, -0.194801, -0.118297, -0.19749, 0.230028, -0.001795, -0.28749, 0.02437, 0.049918, -0.339646, 0.61948, -0.529108, -0.534189, 0.103477, 0.076998, 0.100532, 0.074119, 0.053627, 0.075239, 0.072583, 0.063744, 0.069968, 0.088575, 0.093072, 0.087202, 0.08415, 0.07785, 0.066284, 0.097953, 0.098077, 0.101889, 0.099705, 0.096575, 0.413955]"
COC(C)CCOC(=O)C1CCn2c(cnc2C(F)(F)F)C1,"[-0.131257, -0.301408, 0.248756, -0.412832, -0.238656, 0.083498, -0.284228, 0.586817, -0.533454, -0.102446, -0.165222, -0.024164, -0.025722, 0.128089, -0.098432, -0.372367, 0.015808, 0.737592, -0.251424, -0.254838, -0.227353, -0.195299, 0.080508, 0.078758, 0.100891, 0.038178, 0.113068, 0.12167, 0.121705, 0.096718, 0.089594, 0.069803, 0.070375, 0.103269, 0.105618, 0.097476, 0.095512, 0.088551, 0.128957, 0.112653, 0.105236]"
S1C(CNC(=O)c2noc(C)c2)c2c(cccc2)CC1,"[-0.193551, -0.040583, 0.006777, -0.39946, 0.517334, -0.529345, 0.072293, -0.239167, -0.073089, 0.319599, -0.409655, -0.330423, 0.024813, 0.065068, -0.151693, -0.103198, -0.101491, -0.14419, -0.155431, -0.118049, 0.087419, 0.093027, 0.089248, 0.296597, 0.148562, 0.144896, 0.145765, 0.178634, 0.103414, 0.103202, 0.101905, 0.10244, 0.097994, 0.09423, 0.100259, 0.095849]"
Cc1ccc(C(=O)N2CCCC(C(=O)N(C)c3nncn3C)C2)cc1,"[-0.377839, 0.166938, -0.161068, -0.103579, -0.048771, 0.479141, -0.535371, -0.198626, -0.028357, -0.150082, -0.14337, -0.124357, 0.501389, -0.524231, -0.182159, -0.209709, 0.315411, -0.341779, -0.270195, 0.041945, -0.006763, -0.218262, -0.040771, -0.106345, -0.160758, 0.122148, 0.118993, 0.119112, 0.112717, 0.109966, 0.075986, 0.074973, 0.09055, 0.077966, 0.081801, 0.085247, 0.090563, 0.128851, 0.109661, 0.116502, 0.136629, 0.122601, 0.126934, 0.120263, 0.088652, 0.092122, 0.111617, 0.113713]"
COC(=O)C1=NC=C(c2csc(NC(=O)c3cnccn3)n2)C1,"[-0.127909, -0.240086, 0.546274, -0.511777, 0.142571, -0.33035, -0.011773, 0.024316, 0.183815, -0.279857, 0.080249, 0.329038, -0.386839, 0.506287, -0.496841, 0.06504, 0.062218, -0.271825, 0.0632, 0.055434, -0.279319, -0.440071, -0.25177, 0.107965, 0.105285, 0.114541, 0.116345, 0.168052, 0.323986, 0.114249, 0.107375, 0.110802, 0.149583, 0.151791]"
CCNS(=O)(=O)c1ccccc1C(C)C(C)N,"[-0.350803, 0.093309, -0.53914, 1.165745, -0.580708, -0.601047, -0.162944, -0.084774, -0.104623, -0.063265, -0.140652, 0.10934, -0.055432, -0.353159, 0.226824, -0.386832, -0.710634, 0.109635, 0.115939, 0.109676, 0.051761, 0.07002, 0.30833, 0.122226, 0.114538, 0.109772, 0.113895, 0.05857, 0.106714, 0.105258, 0.104909, 0.036298, 0.109853, 0.107191, 0.11911, 0.276229, 0.28887]"
CCOC(=O)c1c(C)[nH]c(C)c(Br)c1=O,"[-0.363473, 0.123475, -0.283228, 0.623785, -0.548995, -0.316989, 0.319041, -0.415857, -0.320742, 0.273457, -0.404634, -0.149081, -0.080218, 0.404992, -0.528226, 0.119396, 0.115095, 0.114424, 0.0629, 0.069873, 0.137147, 0.147553, 0.149904, 0.329226, 0.141943, 0.142428, 0.136806]"
CS(=O)(=O)c1ccc(Nc2ccc(OC(F)(F)F)cc2)nn1,"[-0.520478, 1.14111, -0.610189, -0.596902, -0.029583, -0.049413, -0.18682, 0.35613, -0.382787, 0.220237, -0.163993, -0.17382, 0.253849, -0.40578, 0.96564, -0.263548, -0.251062, -0.263863, -0.174305, -0.162583, -0.267881, -0.137842, 0.172259, 0.194638, 0.184326, 0.144416, 0.141768, 0.314087, 0.133739, 0.143629, 0.145318, 0.129701]"
O=C(NCC1(Cn2cccn2)CC1)c1ccc(C2CCCO2)s1,"[-0.557693, 0.539679, -0.409505, -0.012222, 0.100051, -0.105477, 0.181331, -0.091045, -0.245391, -0.021738, -0.335503, -0.262027, -0.258944, -0.134431, -0.131177, -0.172314, -0.025233, 0.1878, -0.184672, -0.149698, 0.070287, -0.312011, 0.065777, 0.299048, 0.075898, 0.089238, 0.09674, 0.099308, 0.133899, 0.139532, 0.119163, 0.116134, 0.109283, 0.109803, 0.119622, 0.130548, 0.131652, 0.054271, 0.08803, 0.086383, 0.08289, 0.081932, 0.060256, 0.040527]"
CCOC(=O)c1cc(C)nn1C1CCN(C(=O)C(CC)CC)CC1,"[-0.365057, 0.123661, -0.274748, 0.551387, -0.530908, -0.056232, -0.298208, 0.240519, -0.380076, -0.337509, 0.137512, 0.097139, -0.199044, -0.01083, -0.173127, 0.472195, -0.583117, -0.098361, -0.086956, -0.328529, -0.092638, -0.325275, -0.015753, -0.198424, 0.115902, 0.116267, 0.116487, 0.067894, 0.06702, 0.156959, 0.128014, 0.129957, 0.125432, 0.072304, 0.094632, 0.101369, 0.062225, 0.092287, 0.066262, 0.073408, 0.069387, 0.093295, 0.100202, 0.098784, 0.078836, 0.064997, 0.099298, 0.102735, 0.10416, 0.077948, 0.064711, 0.088362, 0.103245]"
CCOC(=O)C1CCc2sc(NC(=O)c3ccnn3C(C)C)nc21,"[-0.37583, 0.126904, -0.308378, 0.606448, -0.532702, -0.157598, -0.123027, -0.129991, -0.067755, 0.022531, 0.31968, -0.396087, 0.508572, -0.49339, -0.046817, -0.241558, -0.018511, -0.276299, 0.146028, 0.182302, -0.385308, -0.384023, -0.451349, 0.156527, 0.119591, 0.114484, 0.117032, 0.063432, 0.068066, 0.103921, 0.087698, 0.088323, 0.08637, 0.089959, 0.328653, 0.149872, 0.125908, 0.069067, 0.109546, 0.125562, 0.115995, 0.117851, 0.123875, 0.114425]"
Clc1c(-c2nscc2C(=O)NN(C)C)c(Cl)ccc1,"[-0.062087, 0.125643, -0.096259, 0.203085, -0.38196, 0.24867, -0.155363, -0.145872, 0.521233, -0.535599, -0.349074, 0.007706, -0.253319, -0.256125, 0.135884, -0.089835, -0.162399, -0.036617, -0.162885, 0.177432, 0.271164, 0.091267, 0.111366, 0.094221, 0.104979, 0.10046, 0.107764, 0.132408, 0.118454, 0.135657]"
Cc1cccc(Cc2sc(C(C)CN)nc2C)c1C,"[-0.370638, 0.103831, -0.175705, -0.103937, -0.172032, 0.046888, -0.171396, -0.059893, -0.022172, 0.170742, 0.006396, -0.35875, 0.046885, -0.686077, -0.43118, 0.210185, -0.376906, 0.044347, -0.363642, 0.116818, 0.117447, 0.116213, 0.103777, 0.1023, 0.10415, 0.100545, 0.103535, 0.086852, 0.105615, 0.111788, 0.107442, 0.03279, 0.064284, 0.283569, 0.287398, 0.117644, 0.123865, 0.130174, 0.110747, 0.117424, 0.118677]"
Cc1nsc(NC(=O)NCC2(c3ccccc3)CC2(C)C)n1,"[-0.421153, 0.473673, -0.477902, 0.117213, 0.344703, -0.442564, 0.679992, -0.543464, -0.456216, -0.006628, 0.005873, 0.061044, -0.140734, -0.096175, -0.11166, -0.092884, -0.150481, -0.32487, 0.204393, -0.377206, -0.379031, -0.524364, 0.142822, 0.144101, 0.142328, 0.339155, 0.289199, 0.076039, 0.093934, 0.110286, 0.104149, 0.104646, 0.102038, 0.103262, 0.124983, 0.120549, 0.112796, 0.107989, 0.113443, 0.110907, 0.10697, 0.108845]"
CCC1N(C)CCCC12CCC(=O)N2Cc1ccncc1,"[-0.320122, -0.134878, 0.044324, -0.170153, -0.232873, -0.027366, -0.144668, -0.191977, 0.181838, -0.190364, -0.256467, 0.519171, -0.571196, -0.21796, -0.051665, 0.126543, -0.19833, 0.091321, -0.364729, 0.091815, -0.180584, 0.09899, 0.098811, 0.102602, 0.072521, 0.073977, 0.050731, 0.100454, 0.096825, 0.080146, 0.044746, 0.069053, 0.069843, 0.081771, 0.085866, 0.084903, 0.094413, 0.090313, 0.114368, 0.120594, 0.083269, 0.082316, 0.112306, 0.080532, 0.08492, 0.124048]"
Cc1ccc(C)c(S(=O)(=O)N(C)CC2(N(C)C)CCC2)c1,"[-0.378233, 0.161751, -0.127243, -0.143733, 0.163545, -0.382275, -0.156302, 1.109734, -0.579665, -0.571822, -0.255454, -0.206962, -0.091497, 0.20348, -0.191758, -0.22343, -0.218111, -0.210649, -0.11878, -0.223683, -0.135692, 0.124723, 0.11987, 0.12066, 0.113325, 0.114062, 0.124746, 0.132092, 0.116853, 0.096834, 0.118372, 0.111934, 0.077135, 0.076176, 0.100266, 0.099394, 0.076531, 0.079316, 0.102377, 0.091072, 0.08422, 0.087027, 0.067761, 0.065083, 0.075282, 0.082053, 0.119615]"
C=C[C@@H](N)c1c(-n2cccc2)sc2c1CCN(C)C2,"[-0.319889, -0.085963, 0.195595, -0.705515, -0.071706, 0.029765, 0.022565, -0.087251, -0.198909, -0.197583, -0.093695, -0.008803, -0.036043, 0.009016, -0.17004, -0.026195, -0.167431, -0.233858, -0.043983, 0.130859, 0.132302, 0.095201, 0.057803, 0.27695, 0.286575, 0.118413, 0.128006, 0.127052, 0.117886, 0.084215, 0.086044, 0.046327, 0.076462, 0.103457, 0.076619, 0.101429, 0.084344, 0.05998]"
CCC(C)C(N)C(=O)Nc1c(C)cc(Br)cc1OC,"[-0.324554, -0.102322, 0.033958, -0.370485, 0.040795, -0.672868, 0.500885, -0.552127, -0.417307, 0.056193, 0.132093, -0.363975, -0.242994, 0.14416, -0.139268, -0.297996, 0.202115, -0.193553, -0.127133, 0.096848, 0.099584, 0.094887, 0.059459, 0.06925, 0.051679, 0.097079, 0.110837, 0.113633, 0.079584, 0.284788, 0.293555, 0.295683, 0.118506, 0.13364, 0.116356, 0.131992, 0.134191, 0.099253, 0.10177, 0.11181]"
N#Cc1ccc(-c2nn3c(C#N)nnc3s2)cc1,"[-0.421856, 0.272209, 0.061632, -0.093429, -0.082411, 0.049088, 0.135235, -0.206201, 0.080552, 0.174249, 0.244232, -0.361095, -0.210203, -0.245363, 0.175073, 0.095407, -0.10398, -0.089303, 0.13933, 0.126679, 0.123576, 0.13658]"
O=C(O)CCC(=O)Nc1c(Cl)ncnc1Cl,"[-0.537472, 0.693411, -0.56294, -0.284579, -0.24614, 0.583441, -0.535964, -0.433919, 0.050269, 0.258701, -0.065347, -0.390245, 0.292406, -0.389875, 0.265417, -0.053569, 0.422194, 0.133036, 0.130464, 0.122018, 0.131844, 0.31659, 0.100256]"
Cc1nn(C2CCN(C)CC2)c2oc(=O)cc(C(F)(F)F)c12,"[-0.392543, 0.238523, -0.341836, 0.030746, 0.124832, -0.202649, -0.026351, -0.205233, -0.233843, -0.012092, -0.203764, 0.305765, -0.248185, 0.619635, -0.537491, -0.300287, -0.000957, 0.763248, -0.244172, -0.238325, -0.239222, -0.216899, 0.135622, 0.138734, 0.135953, 0.074858, 0.099738, 0.095261, 0.082538, 0.041347, 0.07633, 0.100632, 0.097165, 0.052388, 0.063241, 0.09643, 0.1018, 0.169062]"
Fc1ccc([C@@]2(Cn3c(=O)[nH]c(=O)cc3)OC(=O)C(=C)C2)cc1,"[-0.163365, 0.301272, -0.226088, -0.089747, -0.026925, 0.256582, -0.120988, -0.122183, 0.629163, -0.572991, -0.48668, 0.601278, -0.557024, -0.365334, 0.100108, -0.314023, 0.569161, -0.512737, 0.019188, -0.272357, -0.266943, -0.098028, -0.221041, 0.145056, 0.120876, 0.119016, 0.113629, 0.349792, 0.164986, 0.119865, 0.156791, 0.146047, 0.120547, 0.128292, 0.109171, 0.145632]"
CC(C)(C)C1CSc2nnc(C3CCCO3)n2N1,"[-0.388952, 0.228252, -0.384969, -0.391601, 0.079045, -0.207813, -0.032815, 0.158091, -0.319419, -0.284674, 0.162552, 0.153703, -0.179127, -0.148175, 0.070884, -0.317026, 0.020109, -0.292311, 0.108958, 0.121693, 0.111824, 0.112611, 0.110809, 0.10475, 0.110092, 0.114742, 0.117645, 0.074058, 0.130304, 0.110472, 0.05779, 0.090423, 0.086123, 0.082195, 0.077044, 0.060134, 0.045091, 0.247487]"
CCn1cc(C2=Nn3c(nnc3C(F)(F)Cl)SC2)c(C)n1,"[-0.354123, -0.001449, 0.184263, -0.07147, -0.176762, 0.278662, -0.285332, 0.099652, 0.162165, -0.274596, -0.221832, 0.03497, 0.58305, -0.182157, -0.200235, -0.186295, 0.021809, -0.218595, 0.227226, -0.386588, -0.387082, 0.123266, 0.11377, 0.117476, 0.097072, 0.087255, 0.129215, 0.1462, 0.139025, 0.131093, 0.130067, 0.14028]"
CC1(O)C=COC2COC3(CCCCC3)OC12C,"[-0.431711, 0.339415, -0.555807, -0.348169, 0.079596, -0.226839, 0.090184, 0.015003, -0.335496, 0.453365, -0.232916, -0.113494, -0.12941, -0.110491, -0.259197, -0.370299, 0.210925, -0.408486, 0.12002, 0.124549, 0.119313, 0.379549, 0.131935, 0.098594, 0.060026, 0.089278, 0.064329, 0.092978, 0.093689, 0.070559, 0.066374, 0.065992, 0.068182, 0.067443, 0.070597, 0.099513, 0.092402, 0.117036, 0.106425, 0.135043]"
Cc1nnc(N(C)C2CCN(c3ccccc3Cl)C2=O)s1,"[-0.392719, 0.227568, -0.253025, -0.30318, 0.233992, -0.124338, -0.21356, -0.003504, -0.209833, -0.017274, -0.210826, 0.117915, -0.142916, -0.091219, -0.073207, -0.146653, 0.074478, -0.0879, 0.467781, -0.51096, -0.062074, 0.140221, 0.148915, 0.140554, 0.124791, 0.11809, 0.107243, 0.092029, 0.10646, 0.102884, 0.079673, 0.075482, 0.129681, 0.110973, 0.114797, 0.129662]"
CNC(C)=C(C(=O)Nc1ccccc1)c1cc(O)ccc1O,"[-0.170707, -0.299572, 0.314824, -0.394773, -0.320174, 0.524212, -0.561524, -0.415875, 0.258843, -0.204382, -0.083811, -0.141323, -0.083963, -0.216154, 0.010863, -0.252501, 0.29957, -0.512742, -0.235493, -0.224093, 0.244751, -0.493661, 0.090666, 0.113031, 0.089549, 0.286475, 0.134223, 0.131959, 0.129813, 0.268277, 0.124955, 0.102597, 0.099054, 0.101391, 0.115335, 0.135908, 0.393717, 0.126109, 0.122341, 0.392285]"
s1c2c(oc1=O)cc([N+]([O-])=O)c(OC(=O)OC)c2[N+]([O-])=O,"[0.066636, -0.047082, 0.230867, -0.204541, 0.51373, -0.416868, -0.153643, -0.009421, 0.591583, -0.370253, -0.35124, 0.227243, -0.316672, 0.762492, -0.558686, -0.245566, -0.122186, -0.031494, 0.598219, -0.33454, -0.360172, 0.180103, 0.121718, 0.115055, 0.114717]"
O=c1[nH]c(N)nc2n(CC3(CO)C(CO)C3)cnc12,"[-0.553226, 0.533554, -0.485304, 0.614488, -0.696366, -0.573812, 0.263533, -0.04932, -0.066367, 0.063981, 0.078845, -0.531388, -0.101922, 0.110102, -0.557301, -0.302106, 0.100023, -0.380238, -0.113158, 0.345547, 0.358846, 0.348965, 0.092034, 0.097599, 0.044826, 0.050729, 0.374543, 0.097274, 0.062652, 0.040293, 0.374678, 0.116623, 0.123863, 0.117509]"
Cc1cc(=O)n(C(C)C(=O)NCC(F)(F)F)o1,"[-0.418382, 0.374091, -0.453832, 0.498398, -0.524154, -0.111426, 0.020521, -0.374421, 0.520956, -0.522788, -0.402922, -0.183617, 0.755464, -0.257057, -0.244007, -0.256094, -0.15268, 0.155571, 0.154998, 0.151278, 0.193859, 0.099234, 0.122781, 0.132917, 0.123527, 0.317974, 0.136833, 0.142979]"
N#CCCS(=O)c1nncc(-c2ccccc2)n1,"[-0.472112, 0.341248, -0.140892, -0.238289, 0.529498, -0.562366, 0.229147, -0.23691, -0.105405, -0.027371, 0.242084, 0.009112, -0.094766, -0.094323, -0.07225, -0.090073, -0.121875, -0.325509, 0.143307, 0.1364, 0.128324, 0.138092, 0.125656, 0.111098, 0.114673, 0.109776, 0.11091, 0.112813]"
O=C1C=C2C(C)(C3C(O)CC4(C)C(O)CCC4C3CC2C)CC1,"[-0.528962, 0.505801, -0.321709, 0.113843, 0.118813, -0.378008, -0.110079, 0.236995, -0.559729, -0.264066, 0.106667, -0.369143, 0.21517, -0.571106, -0.207763, -0.150882, -0.048272, -0.024558, -0.183871, 0.034472, -0.360953, -0.161698, -0.260723, 0.123697, 0.111425, 0.118811, 0.113088, 0.067812, 0.023767, 0.366953, 0.082029, 0.086337, 0.101912, 0.110369, 0.116164, 0.019966, 0.377722, 0.075259, 0.08176, 0.075403, 0.06953, 0.057904, 0.053819, 0.079793, 0.075539, 0.073987, 0.109826, 0.108359, 0.106449, 0.078683, 0.085651, 0.112843, 0.104903]"
Cc1c[nH]c(NC(=O)c2ccncc2I)n1,"[-0.37897, 0.219084, -0.157412, -0.328156, 0.472896, -0.467391, 0.5444, -0.495924, -0.0244, -0.146383, 0.096602, -0.310199, 0.070794, -0.017858, -0.055241, -0.50935, 0.124783, 0.123033, 0.124236, 0.127052, 0.32391, 0.324844, 0.139083, 0.098638, 0.101929]"
CCCNC(C)(C#N)CCn1nc(C)c(Cl)c1C,"[-0.323185, -0.112418, 0.020263, -0.476046, 0.276113, -0.405777, 0.263192, -0.439271, -0.245587, -0.039687, 0.111422, -0.386682, 0.189036, -0.37493, -0.106339, -0.087883, 0.111008, -0.375287, 0.101131, 0.10058, 0.103763, 0.069025, 0.071877, 0.067116, 0.060827, 0.250175, 0.128461, 0.140769, 0.133826, 0.107719, 0.099768, 0.100765, 0.086133, 0.135003, 0.125538, 0.123503, 0.126603, 0.132937, 0.136537]"
CCN(CC)Cc1cc2c(F)c(F)c(F)c(F)c2o1,"[-0.349704, 0.020432, -0.207473, 0.018661, -0.362471, -0.113347, 0.237659, -0.277065, -0.082847, 0.146509, -0.111497, 0.058532, -0.101884, 0.084006, -0.099892, 0.087053, -0.098138, 0.11121, -0.171517, 0.105369, 0.106589, 0.101565, 0.060553, 0.042701, 0.059515, 0.062455, 0.104426, 0.105476, 0.11233, 0.07748, 0.105213, 0.168101]"
Cc1ccc(SCc2nn(C)c(Cl)c2CO)cc1,"[-0.377349, 0.162186, -0.155999, -0.127343, 0.05056, -0.136971, -0.187593, 0.159988, -0.3704, 0.169716, -0.245145, 0.09009, -0.062282, -0.181129, 0.128769, -0.549103, -0.12677, -0.158704, 0.118037, 0.118226, 0.120719, 0.112349, 0.115587, 0.119382, 0.117828, 0.119823, 0.141906, 0.118793, 0.071862, 0.052206, 0.368286, 0.109832, 0.112642]"
Cc1ccc(C(O)(CCNc2ccc3nnnn3n2)C(F)(F)F)o1,"[-0.411721, 0.301538, -0.280528, -0.197672, 0.088859, 0.120204, -0.520003, -0.211623, 0.040817, -0.365452, 0.366295, -0.191988, -0.08437, 0.198078, -0.322882, -0.072212, -0.197494, 0.247549, -0.366631, 0.684756, -0.237671, -0.239125, -0.241022, -0.196425, 0.14278, 0.133396, 0.141636, 0.15564, 0.150506, 0.391828, 0.116365, 0.108844, 0.076983, 0.061344, 0.307366, 0.145284, 0.156752]"
Cc1cc(N2CCOCC2)nc2sc3c(OC(C)C)ncnc3c12,"[-0.373761, 0.229834, -0.337412, 0.358453, -0.143802, -0.065552, 0.035308, -0.296458, 0.036919, -0.068993, -0.440222, 0.191949, 0.025165, -0.204152, 0.419662, -0.262305, 0.298357, -0.4026, -0.405414, -0.465975, 0.255245, -0.407625, 0.232524, -0.165746, 0.12785, 0.127481, 0.120863, 0.129475, 0.092629, 0.074341, 0.081737, 0.055709, 0.079478, 0.054634, 0.094444, 0.076859, 0.04257, 0.120669, 0.119799, 0.119183, 0.122689, 0.123931, 0.11424, 0.078023]"
O=C(O)C1N=CC(c2ccccc2)=C1n1cccc1,"[-0.533006, 0.670538, -0.539249, -0.060214, -0.383676, 0.109221, -0.095816, 0.081455, -0.144043, -0.090416, -0.101429, -0.089093, -0.140379, 0.099678, 0.047055, -0.082001, -0.181928, -0.176706, -0.099228, 0.429148, 0.136343, 0.114661, 0.112174, 0.106777, 0.104751, 0.106496, 0.112155, 0.109042, 0.132981, 0.130348, 0.114362]"
COC(=O)c1cc(NCc2cccc(C#N)c2F)c(F)cc1F,"[-0.127635, -0.24211, 0.587788, -0.529286, -0.203404, -0.134753, 0.075404, -0.41625, -0.013329, -0.0463, -0.091398, -0.106521, -0.080941, -0.063377, 0.29209, -0.431665, 0.230505, -0.132399, 0.272643, -0.12985, -0.35145, 0.329832, -0.140568, 0.105343, 0.113195, 0.103084, 0.126095, 0.269204, 0.089171, 0.090995, 0.121784, 0.119981, 0.133023, 0.1811]"
CC(N)CN1Cc2c(Br)cccc2C1=O,"[-0.404579, 0.230512, -0.72576, -0.067703, -0.159936, -0.083686, 0.020927, 0.064502, -0.112904, -0.1257, -0.080674, -0.089027, -0.07021, 0.460127, -0.539511, 0.108732, 0.113106, 0.109781, 0.051768, 0.283622, 0.295145, 0.072242, 0.09064, 0.101507, 0.095328, 0.125084, 0.117591, 0.119074]"
CC(C)(C)c1cc(OP(=O)(O)O)ccc1[N+](=O)[O-],"[-0.386831, 0.23889, -0.393868, -0.393338, 0.047985, -0.23871, 0.336823, -0.46111, 1.569858, -0.821187, -0.697243, -0.681813, -0.223318, -0.097877, -0.016101, 0.595119, -0.384168, -0.406699, 0.115325, 0.119926, 0.11267, 0.109362, 0.113191, 0.123642, 0.113531, 0.108329, 0.119049, 0.143233, 0.470277, 0.474701, 0.145923, 0.144429]"
s1c(Nc2ccccc2)nc(N)c1C(=NC#N)N,"[-0.018647, 0.357941, -0.362601, 0.222706, -0.195298, -0.074037, -0.113944, -0.070427, -0.185914, -0.526501, 0.467343, -0.611575, -0.332372, 0.499923, -0.499873, 0.432819, -0.622138, -0.654711, 0.339399, 0.126099, 0.11062, 0.108201, 0.110126, 0.112911, 0.349636, 0.330063, 0.357145, 0.343105]"
s1c([N+]([O-])=O)ccc1C=NN=c1scc(C)n1CC=C,"[0.082594, -0.04284, 0.590834, -0.41551, -0.408026, -0.105413, -0.147902, 0.030016, 0.016095, -0.143065, -0.340592, 0.23928, 0.043372, -0.321784, 0.226923, -0.38939, -0.080369, -0.017931, -0.049408, -0.329299, 0.152675, 0.138676, 0.099072, 0.18307, 0.125644, 0.146512, 0.135016, 0.098172, 0.09748, 0.105661, 0.139065, 0.141375]"
CC1(C)CN(Cc2ccc(F)cc2)C(C)(C)CN1,"[-0.416124, 0.320452, -0.405441, -0.094322, -0.227054, -0.069056, 0.06689, -0.122066, -0.234439, 0.290208, -0.172048, -0.232789, -0.098106, 0.278787, -0.413321, -0.412068, -0.047928, -0.465234, 0.110558, 0.104052, 0.112769, 0.112731, 0.105678, 0.114728, 0.073868, 0.055171, 0.082625, 0.054338, 0.107674, 0.137308, 0.13806, 0.104717, 0.111919, 0.10395, 0.116649, 0.117085, 0.112776, 0.113067, 0.046085, 0.071302, 0.246545]"
CN(c1ccccc1C#N)S(=O)(=O)CCC(=O)O,"[-0.208211, -0.298531, 0.168677, -0.157181, -0.055363, -0.097973, -0.089929, -0.028865, 0.284091, -0.43283, 1.150961, -0.564025, -0.559679, -0.28459, -0.282002, 0.695117, -0.52158, -0.556002, 0.107152, 0.108637, 0.131862, 0.124231, 0.115099, 0.118489, 0.123851, 0.164824, 0.151458, 0.129838, 0.138514, 0.423961]"
O=c1[nH]c2cc3nc4ccccc4nc3cc2[nH]c1=O,"[-0.487101, 0.445867, -0.362782, 0.174403, -0.262756, 0.18622, -0.362038, 0.181892, -0.161343, -0.078754, -0.072979, -0.16455, 0.180635, -0.3614, 0.187669, -0.263938, 0.176252, -0.368693, 0.447389, -0.486837, 0.344695, 0.146606, 0.120786, 0.113252, 0.112121, 0.121306, 0.146493, 0.347584]"
O=C(Nc1nc2ncccn2n1)C1CC(=O)N(c2ccc(F)cc2)C1,"[-0.492069, 0.563895, -0.435758, 0.502983, -0.577154, 0.42905, -0.395982, 0.141176, -0.223601, 0.057967, 0.120798, -0.414753, -0.106051, -0.280639, 0.530785, -0.54641, -0.177315, 0.175187, -0.161477, -0.214849, 0.285877, -0.170261, -0.216386, -0.150269, -0.036865, 0.33123, 0.105201, 0.144769, 0.1415, 0.104797, 0.129929, 0.129997, 0.118738, 0.139991, 0.143822, 0.132312, 0.085399, 0.084433]"
COc1ccc(C)cc1C(OC)C1CCNCC1,"[-0.133358, -0.183969, 0.217998, -0.243621, -0.14744, 0.13112, -0.369922, -0.189421, -0.066359, 0.138843, -0.256741, -0.130506, -0.018636, -0.186107, 0.020939, -0.449779, 0.020627, -0.187637, 0.093656, 0.105559, 0.093864, 0.116713, 0.106715, 0.112872, 0.112769, 0.11326, 0.107023, 0.029703, 0.096893, 0.074784, 0.073896, 0.066411, 0.072769, 0.070173, 0.057713, 0.056539, 0.226867, 0.047431, 0.054576, 0.072123, 0.071656]"
CC(=O)Nc1c(C#N)c(C)n(-c2ccccc2)c1C(=O)c1ccccc1,"[-0.482219, 0.64829, -0.574563, -0.405916, 0.185986, -0.204467, 0.309153, -0.461486, 0.24051, -0.402988, -0.067791, 0.1618, -0.157847, -0.068629, -0.090772, -0.072294, -0.15725, -0.118049, 0.383479, -0.475209, -0.017185, -0.110195, -0.085103, -0.093421, -0.083605, -0.119586, 0.137389, 0.164025, 0.160339, 0.314202, 0.147193, 0.13978, 0.14948, 0.127368, 0.105101, 0.107832, 0.111232, 0.128042, 0.109372, 0.102368, 0.103688, 0.104626, 0.107322]"
ClC1=CC2(C=C(Cl)C1=O)C1=C(C(=O)c3c(nc[nH]3)C1=O)NCC2,"[-0.100644, 0.037193, -0.149757, 0.163528, -0.114931, 0.014893, -0.104123, 0.376445, -0.445371, -0.24956, 0.123941, 0.356636, -0.436752, -0.011845, 0.054792, -0.382402, 0.189551, -0.230644, 0.376205, -0.410512, -0.296839, 0.029973, -0.200513, 0.130193, 0.133999, 0.122683, 0.332748, 0.30365, 0.093895, 0.073854, 0.106351, 0.113366]"
O=c1[nH]c2c(cc1)C1(OC(=O)C)/C(=C/C)C(C=C(C)C1)C2,"[-0.612661, 0.553964, -0.374404, 0.239955, -0.152019, -0.023274, -0.290353, 0.280382, -0.337404, 0.693786, -0.545934, -0.502954, -0.05686, -0.085275, -0.316868, 0.039152, -0.245016, 0.160746, -0.373437, -0.273441, -0.231012, 0.328928, 0.118716, 0.141636, 0.152127, 0.157153, 0.162537, 0.08645, 0.108803, 0.112031, 0.11115, 0.074897, 0.107207, 0.117061, 0.118816, 0.114792, 0.117642, 0.10634, 0.109741, 0.106904]"
CN(C)C(=O)c1ncn(CC(O)c2ccc3c(c2)OCO3)n1,"[-0.224076, -0.071609, -0.215283, 0.446392, -0.549874, 0.198253, -0.444381, 0.100454, 0.160997, -0.110013, 0.19531, -0.552893, 0.006009, -0.154701, -0.198451, 0.155043, 0.164002, -0.243763, -0.255769, 0.223848, -0.257125, -0.361607, 0.102801, 0.114779, 0.112552, 0.121638, 0.104926, 0.103658, 0.130374, 0.116137, 0.105817, 0.050086, 0.380891, 0.108749, 0.141169, 0.141579, 0.077299, 0.076781]"
CCOC(C)C(=O)C(C#N)c1nc(-c2c(F)cccc2F)cs1,"[-0.362885, 0.11349, -0.288109, 0.110183, -0.396978, 0.411153, -0.385345, -0.16723, 0.322509, -0.424931, 0.173115, -0.354953, 0.217814, -0.203793, 0.296231, -0.141121, -0.256146, -0.020787, -0.256543, 0.295015, -0.147246, -0.248325, 0.08628, 0.109451, 0.118637, 0.115342, 0.045056, 0.044865, 0.066384, 0.125134, 0.135268, 0.14008, 0.143637, 0.146276, 0.113879, 0.145585, 0.17901]"
COC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O,"[-0.13076, -0.257976, 0.08329, 0.151692, 0.065761, -0.560021, -0.321531, 0.233707, -0.193845, 0.112381, -0.373738, 0.597739, -0.57069, -0.473934, 0.642823, -0.590514, 0.114792, -0.561885, 0.086802, 0.104617, 0.086919, 0.074118, 0.065812, 0.050008, 0.058635, 0.374173, 0.062143, 0.114438, 0.162903, 0.349017, 0.062817, 0.380304]"
C#CCN(Cc1ccc(OC)cc1)c1nc(C)nc2oc(C)nc12,"[-0.365241, 0.015792, -0.003019, -0.126519, -0.064991, 0.042056, -0.107366, -0.217413, 0.263429, -0.222103, -0.127803, -0.246386, -0.108671, 0.314263, -0.487983, 0.487847, -0.427596, -0.528751, 0.368216, -0.249213, 0.472608, -0.43776, -0.432427, -0.065055, 0.245528, 0.106184, 0.108872, 0.079509, 0.091424, 0.101407, 0.126442, 0.108201, 0.093455, 0.094258, 0.118194, 0.101739, 0.13397, 0.140607, 0.137642, 0.154387, 0.15776, 0.154509]"
CN1C(=O)c2ccccc2C(=O)C2(C)CN(C3CCOCC3)CC12,"[-0.219108, -0.185878, 0.471663, -0.523264, -0.065299, -0.082578, -0.091003, -0.072383, -0.111791, -0.02745, 0.407483, -0.434705, 0.026706, -0.385115, -0.073293, -0.240082, 0.125254, -0.226396, 0.068725, -0.304594, 0.069771, -0.227203, -0.080481, 0.086625, 0.106726, 0.124138, 0.10278, 0.114467, 0.112503, 0.111912, 0.11804, 0.126057, 0.108866, 0.12115, 0.061856, 0.077583, 0.025126, 0.091744, 0.09095, 0.067502, 0.042123, 0.04046, 0.066813, 0.089434, 0.092358, 0.065972, 0.077257, 0.058579]"
COc1cccc(CN(C)c2cnn(C)c(=O)c2Br)c1,"[-0.132782, -0.220022, 0.271571, -0.261898, -0.055068, -0.191095, 0.096037, -0.070242, -0.092323, -0.222548, 0.152684, -0.078427, -0.211588, 0.112013, -0.244064, 0.410424, -0.553568, -0.15571, -0.031291, -0.276251, 0.095408, 0.095972, 0.108575, 0.119936, 0.103761, 0.095519, 0.088797, 0.087767, 0.118151, 0.115042, 0.097729, 0.117441, 0.131206, 0.124797, 0.12261, 0.131437]"
s1c2c(c3c1C(C)CCC3)CN1C(=NC(=O)C1)N2,"[-0.006289, 0.095109, -0.102981, 0.007558, -0.069303, 0.067387, -0.363608, -0.154219, -0.124033, -0.139227, -0.008292, -0.172469, 0.509641, -0.64777, 0.582685, -0.545174, -0.17876, -0.348546, 0.056666, 0.106898, 0.110391, 0.106803, 0.079567, 0.079329, 0.073448, 0.07465, 0.082936, 0.082252, 0.08144, 0.073302, 0.123749, 0.121923, 0.344936]"
CC(C)CC1C2N=C3C=CC=CC3C2CCN1CC1N=CC=N1,"[-0.363555, 0.131483, -0.362874, -0.223637, 0.077018, 0.076693, -0.441364, 0.268862, -0.189498, -0.051592, -0.140666, -0.091427, -0.075158, -0.025228, -0.166775, -0.020791, -0.220174, -0.069814, 0.220755, -0.361905, 0.067293, 0.071866, -0.371703, 0.098565, 0.103149, 0.099364, 0.041886, 0.100814, 0.102906, 0.10329, 0.079808, 0.075982, 0.053691, 0.057418, 0.12083, 0.107876, 0.106079, 0.098246, 0.094319, 0.064701, 0.072161, 0.083214, 0.055892, 0.046106, 0.092193, 0.069881, 0.100006, 0.11692, 0.116893]"
COC(=O)c1sc(S(C)=O)c(-c2ccon2)c1C,"[-0.129693, -0.225888, 0.585198, -0.533573, -0.207901, 0.167167, -0.160089, 0.637906, -0.467813, -0.598917, -0.040265, 0.178344, -0.294557, 0.07495, -0.030648, -0.244891, 0.149742, -0.367038, 0.106578, 0.112411, 0.108111, 0.169286, 0.167699, 0.157766, 0.16429, 0.137348, 0.134783, 0.127722, 0.121969]"
CCOC(=O)c1nnsc1Sc1snnc1C(=O)NC,"[-0.365414, 0.124442, -0.264972, 0.571066, -0.524178, -0.002178, -0.111295, -0.170848, 0.268594, -0.055424, 0.052446, -0.064166, 0.255547, -0.177506, -0.106901, 0.021612, 0.514206, -0.577058, -0.338302, -0.177249, 0.117829, 0.118393, 0.117512, 0.071887, 0.074067, 0.313443, 0.104754, 0.11717, 0.092523]"
Cc1nc(C)c(C)c(NCC2(CN3CCN(C)CC3)CC2)n1,"[-0.42853, 0.485769, -0.520967, 0.310426, -0.397915, -0.099711, -0.333928, 0.363489, -0.388572, -0.034916, 0.101544, -0.073149, -0.171796, -0.04901, -0.041801, -0.183432, -0.227056, -0.049497, -0.056574, -0.246246, -0.258613, -0.533227, 0.130538, 0.13599, 0.135369, 0.130571, 0.128018, 0.127459, 0.118406, 0.12184, 0.110192, 0.27699, 0.062167, 0.076498, 0.050616, 0.073606, 0.061854, 0.040128, 0.071873, 0.051396, 0.093881, 0.073743, 0.09463, 0.074794, 0.062355, 0.057743, 0.045632, 0.102826, 0.106266, 0.106742, 0.111587]"
CCCOC(C)Cn1ccc2[nH]c(=O)c(C#N)cc2c1=O,"[-0.328772, -0.105412, 0.071302, -0.328402, 0.222809, -0.410862, -0.09384, -0.093354, 0.083, -0.313329, 0.294981, -0.36153, 0.529082, -0.551352, -0.123556, 0.2971, -0.441639, -0.007384, -0.191787, 0.472924, -0.537962, 0.102043, 0.099844, 0.098866, 0.07507, 0.074029, 0.043733, 0.04942, 0.024766, 0.129624, 0.126883, 0.112164, 0.096444, 0.113785, 0.127866, 0.151932, 0.345868, 0.145646]"
OC(CCN1CCNCC1)c1c2ccccc2cc2ccccc12,"[-0.553063, 0.226153, -0.238479, -0.025389, -0.217261, -0.054815, -0.013357, -0.433783, -0.014406, -0.052013, -0.059185, 0.027587, -0.141024, -0.0954, -0.102416, -0.139463, 0.072315, -0.199024, 0.073164, -0.135938, -0.100392, -0.092189, -0.139744, 0.033021, 0.354742, 0.053193, 0.091938, 0.091462, 0.069459, 0.041003, 0.072697, 0.062998, 0.038747, 0.067274, 0.241543, 0.036594, 0.069405, 0.066103, 0.072097, 0.097958, 0.106662, 0.107298, 0.109845, 0.114293, 0.107834, 0.106787, 0.108441, 0.086729]"
CCOC(=O)N1CCC2(CC1)Nc1ccccc1CO2,"[-0.361919, 0.127714, -0.314941, 0.648744, -0.621998, -0.229644, -0.001164, -0.251974, 0.426929, -0.271556, 0.004708, -0.483631, 0.21279, -0.218403, -0.087965, -0.146449, -0.132402, -0.058081, 0.051844, -0.344102, 0.113225, 0.114548, 0.114102, 0.06611, 0.063127, 0.064662, 0.092156, 0.115368, 0.107965, 0.11228, 0.105858, 0.064119, 0.072453, 0.286149, 0.117061, 0.100013, 0.097903, 0.106652, 0.050047, 0.087704]"
[S+](O)(c1nccn1Cc1ncccc1)Cc1c(N(C)C)cccc1,"[0.650396, -0.579177, 0.066427, -0.352561, 4.7e-05, -0.082759, 0.02481, -0.113219, 0.232816, -0.221779, 0.121327, -0.124727, 0.013674, -0.171147, -0.284531, 0.009377, 0.13113, -0.150916, -0.220448, -0.220376, -0.165393, -0.073411, -0.100694, -0.134401, 0.314572, 0.13312, 0.145393, 0.132191, 0.126566, 0.127674, 0.142553, 0.136483, 0.147553, 0.1622, 0.137581, 0.098063, 0.082864, 0.101566, 0.104684, 0.101667, 0.088492, 0.121769, 0.112269, 0.113707, 0.114571]"
s1c2c([n+](C)c1C#Cc1ccccc1)cccc2,"[0.168512, -0.020626, 0.115357, 0.076362, -0.228888, 0.203083, -0.204711, 0.061939, 0.082341, -0.108533, -0.085031, -0.061855, -0.083479, -0.111253, -0.157167, -0.05316, -0.064469, -0.100925, 0.146378, 0.147228, 0.144857, 0.120025, 0.120051, 0.117336, 0.117687, 0.123838, 0.138366, 0.128505, 0.129353, 0.13888]"
CC(C)Oc1cc(N)c(C(=O)C2CCCN2)cc1OC(C)C,"[-0.412939, 0.305332, -0.415904, -0.308779, 0.201643, -0.330049, 0.305335, -0.660671, -0.171433, 0.420119, -0.465004, 0.051336, -0.168969, -0.145342, 0.009637, -0.458163, -0.193151, 0.118585, -0.294058, 0.29302, -0.400085, -0.408243, 0.11353, 0.116413, 0.121696, 0.043881, 0.120288, 0.117155, 0.117093, 0.143018, 0.325962, 0.322182, 0.073733, 0.075895, 0.080169, 0.070261, 0.072241, 0.052968, 0.066215, 0.248832, 0.12426, 0.031084, 0.117232, 0.113333, 0.114115, 0.11067, 0.118667, 0.116895]"
CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3,"[-0.23207, -0.194258, -0.024794, -0.186085, 0.097944, -0.296897, 0.327798, -0.508703, -0.309243, 0.082249, -0.082406, 0.098223, -0.212659, 0.063584, -0.168046, -0.235756, 0.18048, -0.507403, 0.173024, -0.448229, -0.098394, 0.075864, 0.100872, 0.099195, 0.069781, 0.045796, 0.090818, 0.089284, 0.132523, 0.398136, 0.128045, 0.029296, 0.090786, 0.09181, 0.109781, 0.125187, 0.413008, 0.391459]"
Cc1ccccc1C(=O)CN1C=Nc2ccccc2S1(=O)=O,"[-0.387417, 0.154908, -0.164136, -0.078743, -0.10345, -0.109389, -0.104407, 0.457282, -0.429378, -0.145613, -0.233849, 0.242666, -0.472132, 0.255773, -0.155508, -0.056316, -0.103705, -0.071444, -0.199787, 1.151681, -0.556304, -0.555438, 0.124231, 0.126285, 0.123191, 0.112197, 0.10632, 0.110973, 0.115907, 0.116824, 0.137285, 0.105272, 0.128638, 0.114992, 0.11861, 0.123979]"
Cn1c(Cl)cnc1CSc1nnc(-c2ccco2)n1N,"[-0.216895, -0.023509, 0.102577, -0.082925, -0.112432, -0.415383, 0.282666, -0.219807, -0.021564, 0.153274, -0.296759, -0.278778, 0.13209, 0.137002, -0.199891, -0.194224, 0.037173, -0.156033, 0.106671, -0.521647, 0.120211, 0.13638, 0.118536, 0.138447, 0.127584, 0.129373, 0.156386, 0.14924, 0.119393, 0.296768, 0.296075]"
c1csc(C2(N3CCNCC3)CCOCC2)c1,"[-0.119458, -0.202509, 0.05999, -0.046967, 0.198215, -0.236886, -0.06402, -0.006969, -0.442246, -0.003419, -0.0712, -0.238766, 0.070524, -0.299799, 0.071417, -0.24759, -0.159911, 0.121838, 0.149995, 0.073423, 0.045482, 0.063715, 0.069027, 0.242086, 0.069583, 0.063911, 0.077131, 0.039208, 0.090162, 0.09857, 0.043271, 0.069095, 0.072656, 0.034596, 0.10191, 0.093239, 0.120699]"
[O-][N+](=O)c1cc2c(cc1)[N+]1(NC(=O)C2)CCCCC1,"[-0.358452, 0.578528, -0.361807, 0.07682, -0.137693, 0.09316, 0.069198, -0.130852, -0.086746, 0.230666, -0.397833, 0.59305, -0.495209, -0.308913, -0.077775, -0.151602, -0.126803, -0.149589, -0.080774, 0.15463, 0.137181, 0.151557, 0.322949, 0.170001, 0.170467, 0.120677, 0.133899, 0.125818, 0.09076, 0.091592, 0.090731, 0.084151, 0.122668, 0.128655, 0.12689]"
Clc1cc(N2C(=S)N(CC)C(C)(C)C2=O)c(C)cc1,"[-0.134603, 0.160475, -0.219377, 0.143085, -0.21556, 0.321085, -0.478654, -0.171034, 0.052958, -0.358112, 0.199934, -0.399468, -0.398089, 0.470595, -0.473525, 0.092523, -0.367694, -0.125983, -0.149804, 0.144311, 0.072501, 0.08017, 0.119172, 0.108709, 0.110106, 0.134192, 0.129514, 0.136742, 0.128517, 0.138808, 0.131207, 0.126433, 0.124088, 0.120497, 0.118908, 0.127373]"
CCC1C(C(=O)O)CC(=O)N1c1cc(C)nn1C,"[-0.324949, -0.128489, 0.121625, -0.165688, 0.655872, -0.51765, -0.547008, -0.282803, 0.547111, -0.556413, -0.24924, 0.199154, -0.361788, 0.253749, -0.379703, -0.400162, 0.14637, -0.239179, 0.104002, 0.10368, 0.09519, 0.083326, 0.079194, 0.056721, 0.110033, 0.421601, 0.135762, 0.130917, 0.160135, 0.128792, 0.122209, 0.123848, 0.115195, 0.120831, 0.137756]"
Cc1nc2n(n1)CCCC2NC1CC(C)Sc2sccc21,"[-0.405829, 0.390777, -0.519813, 0.210248, 0.101803, -0.421221, -0.041386, -0.14634, -0.181914, 0.097195, -0.461215, 0.139658, -0.211878, 0.098866, -0.364409, -0.107987, -0.072743, 0.06916, -0.205387, -0.147001, -0.038179, 0.13574, 0.138402, 0.139232, 0.095912, 0.084396, 0.087462, 0.100744, 0.099389, 0.089921, 0.059114, 0.252571, 0.057625, 0.098067, 0.095868, 0.0707, 0.113647, 0.1204, 0.115868, 0.152983, 0.109552]"
CCN(CC(C)C#N)Cn1nc2ccccn2c1=O,"[-0.359115, 0.01002, -0.209734, -0.05841, 0.017384, -0.359594, 0.320645, -0.514294, 0.070528, -0.102569, -0.418963, 0.296987, -0.192749, -0.036737, -0.178388, 0.059843, -0.149622, 0.54125, -0.562992, 0.11272, 0.108458, 0.10733, 0.065632, 0.06663, 0.080739, 0.091642, 0.09566, 0.121054, 0.121244, 0.128158, 0.085851, 0.10145, 0.14917, 0.12896, 0.138803, 0.123008]"
S1(=O)(=O)CCN(c2sc(-c3oc([N+]([O-])=O)cc3)nn2)CC1,"[1.139624, -0.599047, -0.59461, -0.33778, -0.004186, -0.098409, 0.229919, -0.002848, 0.040513, 0.214441, -0.153162, 0.163833, 0.547716, -0.380177, -0.401255, -0.161141, -0.205026, -0.155618, -0.291779, -0.000853, -0.335095, 0.17738, 0.149618, 0.085262, 0.097311, 0.178426, 0.16341, 0.11381, 0.095016, 0.167525, 0.157181]"
COc1ccc(NC(=O)C2=C(O)C(C)CCC2)cc1,"[-0.129149, -0.220734, 0.244726, -0.232917, -0.178331, 0.21391, -0.416278, 0.527749, -0.559542, -0.287609, 0.319022, -0.478429, 0.001643, -0.351941, -0.153877, -0.123838, -0.121465, -0.162587, -0.203839, 0.093151, 0.093695, 0.108398, 0.120061, 0.121656, 0.297417, 0.377913, 0.07442, 0.108037, 0.106918, 0.107562, 0.078972, 0.076144, 0.074184, 0.072065, 0.068343, 0.072827, 0.129775, 0.131948]"
O=C1OC2=CC3=CC[C@H](OC(=O)C)[C@H](C)[C@@]3(C)CC2=C1,"[-0.507133, 0.600869, -0.294516, 0.176657, -0.199932, 0.033949, -0.127017, -0.193941, 0.176741, -0.321218, 0.688057, -0.554678, -0.497915, -0.039711, -0.352842, 0.131692, -0.382313, -0.22033, 0.11755, -0.345303, 0.144368, 0.103066, 0.1052, 0.101639, 0.046627, 0.160925, 0.150455, 0.15759, 0.068486, 0.105716, 0.111167, 0.109049, 0.119377, 0.106424, 0.116736, 0.113287, 0.111133, 0.180091]"
N#CC(C(=O)c1cccnc1)c1c(Cl)cccc1Cl,"[-0.434015, 0.306442, -0.147885, 0.433469, -0.411803, -0.083541, -0.05043, -0.132897, 0.109924, -0.325454, 0.08531, -0.054781, 0.112153, -0.050458, -0.149845, -0.035232, -0.156029, 0.117185, -0.0895, 0.150808, 0.108267, 0.126874, 0.090029, 0.093021, 0.135714, 0.120188, 0.132485]"
O=C(OCC)C(=C)[C@H]1[C@H](O)[C@H]2C(=C)CC[C@H](O)[C@@]2(C)CC1,"[-0.535044, 0.570542, -0.296416, 0.122677, -0.365561, -0.021385, -0.288576, -0.051604, 0.209376, -0.567646, -0.143336, 0.144834, -0.430991, -0.153453, -0.197491, 0.199963, -0.557831, 0.11814, -0.379414, -0.170479, -0.15055, 0.0641, 0.064116, 0.11436, 0.116321, 0.114864, 0.136772, 0.142329, 0.073594, 0.027749, 0.363545, 0.085936, 0.135338, 0.138528, 0.08355, 0.082431, 0.081376, 0.08063, 0.02274, 0.369271, 0.113509, 0.114328, 0.106196, 0.08674, 0.069017, 0.078106, 0.0788]"
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3C[C@@H](CCO)CC[C@@H]3[C@H]12,"[-0.421828, 0.30305, -0.57638, -0.242707, 0.524558, -0.465127, -0.274616, -0.063314, 0.632146, -0.550164, -0.536029, 0.088304, -0.20947, 0.042569, -0.1927, 0.129248, -0.568747, -0.160242, -0.145084, -0.027936, 0.073132, 0.119796, 0.127803, 0.117662, 0.051519, 0.379482, 0.114914, 0.417739, 0.102655, 0.096755, 0.058167, 0.08603, 0.073775, 0.03537, 0.035878, 0.377675, 0.076521, 0.071076, 0.073062, 0.07599, 0.076092, 0.073376]"
Cc1nc(C)c(CC(=O)N2CCOC(C)(C(N)=O)C2)s1,"[-0.396367, 0.270359, -0.424085, 0.21257, -0.391235, -0.054651, -0.267648, 0.51366, -0.543808, -0.173575, -0.069991, 0.039189, -0.313135, 0.194998, -0.414426, 0.562326, -0.690185, -0.573023, -0.112813, -0.048136, 0.138951, 0.145914, 0.141063, 0.129864, 0.132754, 0.12907, 0.127011, 0.136383, 0.090578, 0.08357, 0.083318, 0.050253, 0.140656, 0.116165, 0.131262, 0.350522, 0.343564, 0.115324, 0.093754]"
O=C1OC2(O)C(=C1C)CC1(C)C3(OC3CCC1C)C2,"[-0.502132, 0.567555, -0.394403, 0.484573, -0.587571, -0.005875, -0.050932, -0.333185, -0.194364, 0.088632, -0.377448, 0.19544, -0.324638, 0.073609, -0.169912, -0.15611, 0.029781, -0.357065, -0.338518, 0.408645, 0.128311, 0.123529, 0.12758, 0.108171, 0.099885, 0.114139, 0.113364, 0.118634, 0.07336, 0.084916, 0.085684, 0.076366, 0.078598, 0.04785, 0.109203, 0.098775, 0.107915, 0.124358, 0.123278]"
Cc1ccc(S(=O)(=O)n2nc(C)c3c2CC2C3C2(C)C)cc1,"[-0.384268, 0.199935, -0.156359, -0.06471, -0.125759, 1.118176, -0.550308, -0.532068, -0.098301, -0.381479, 0.226388, -0.372697, -0.123641, 0.125331, -0.179932, -0.106227, -0.125874, 0.193369, -0.373639, -0.378755, -0.055965, -0.152435, 0.127261, 0.129942, 0.123859, 0.12245, 0.125513, 0.129041, 0.125621, 0.125157, 0.103685, 0.104499, 0.091383, 0.095596, 0.107107, 0.111523, 0.107238, 0.107312, 0.108649, 0.108887, 0.119711, 0.124782]"
Nc1cc(I)cnc1Br,"[-0.632904, 0.25629, -0.204186, 0.035886, -0.086398, 0.014119, -0.298077, 0.122863, -0.118463, 0.323734, 0.342074, 0.142919, 0.102143]"
Cc1nn(C(=O)c2ccnn2C)c(C)c1Br,"[-0.381564, 0.237571, -0.340071, -0.008932, 0.47676, -0.451789, -0.056375, -0.208584, -0.019005, -0.29277, 0.227062, -0.260942, 0.17345, -0.388915, -0.145624, -0.059885, 0.130375, 0.132766, 0.141686, 0.157255, 0.130986, 0.139171, 0.129689, 0.131789, 0.134978, 0.137762, 0.133155]"
CC1=CC2Cc3[nH]c(=O)ccc3C(N)(C1)/C2=C/C(F)(F)F,"[-0.374112, 0.158242, -0.236761, 0.010904, -0.226024, 0.233111, -0.365216, 0.552149, -0.618831, -0.280015, -0.031224, -0.129646, 0.25805, -0.711043, -0.261397, 0.105893, -0.413672, 0.823977, -0.267898, -0.264042, -0.261038, 0.118822, 0.116246, 0.117882, 0.113507, 0.078344, 0.112376, 0.1144, 0.332275, 0.142302, 0.115174, 0.28497, 0.294487, 0.103064, 0.101862, 0.15288]"
COC(C(=O)Nc1ccc(-n2ccnc2)c(Cl)c1)c1ccccc1,"[-0.126831, -0.258093, 0.022983, 0.519884, -0.511035, -0.402359, 0.271776, -0.182853, -0.13103, 0.083679, -0.020953, -0.121415, -0.041222, -0.404842, 0.09525, 0.097148, -0.094922, -0.254781, 0.034892, -0.140569, -0.090831, -0.10416, -0.089427, -0.138609, 0.084913, 0.090835, 0.107976, 0.082985, 0.301218, 0.133189, 0.134406, 0.132697, 0.118657, 0.116344, 0.145853, 0.1073, 0.10575, 0.106037, 0.107337, 0.112823]"
CN1CCN(Cc2noc(C(Cc3ccccc3)N(C)C)n2)CC1,"[-0.233873, -0.181103, -0.047263, -0.053164, -0.19669, -0.109126, 0.329477, -0.280728, -0.106138, 0.368482, 0.028145, -0.204614, 0.110349, -0.158162, -0.104056, -0.115726, -0.096547, -0.137029, -0.131178, -0.232692, -0.222474, -0.44883, -0.053138, -0.050685, 0.072508, 0.10096, 0.096195, 0.058507, 0.055111, 0.083369, 0.068912, 0.110158, 0.074626, 0.06617, 0.096538, 0.107348, 0.103371, 0.100556, 0.099669, 0.101787, 0.091098, 0.106421, 0.10058, 0.081402, 0.097314, 0.108324, 0.080214, 0.05546, 0.063413, 0.060859, 0.085891]"
CC(=O)Nc1cc(C)sc1C(=O)c1ccccc1,"[-0.479844, 0.64587, -0.561105, -0.407752, 0.269747, -0.298445, 0.145503, -0.363942, 0.028818, -0.254604, 0.415362, -0.471457, -0.013939, -0.124158, -0.087547, -0.099846, -0.086751, -0.122665, 0.151351, 0.156162, 0.158819, 0.306616, 0.141149, 0.134301, 0.138639, 0.13441, 0.110585, 0.107262, 0.106752, 0.106846, 0.113862]"
Cc1oc2c(c1-c1nc(C3CCOC3)no1)C(=O)CCC2,"[-0.415492, 0.306391, -0.188829, 0.249937, -0.20157, -0.171126, 0.39827, -0.504039, 0.317026, -0.05626, -0.17756, 0.077087, -0.309837, 0.043571, -0.298867, -0.052398, 0.477409, -0.481138, -0.258439, -0.099792, -0.212424, 0.145015, 0.144789, 0.149969, 0.093278, 0.088049, 0.092396, 0.047301, 0.055642, 0.052934, 0.073945, 0.111824, 0.112153, 0.084466, 0.080004, 0.109998, 0.116317]"
CC(=O)Nc1c(CCO)cc(C(=O)O)cc1N=C(N)N,"[-0.481865, 0.623056, -0.603241, -0.43274, 0.070481, 0.061888, -0.212028, 0.135309, -0.544292, -0.200391, -0.070817, 0.64486, -0.537552, -0.541846, -0.177477, 0.192191, -0.586172, 0.652069, -0.714221, -0.708111, 0.158017, 0.161565, 0.13248, 0.316976, 0.091785, 0.095543, 0.067498, 0.041825, 0.370374, 0.100059, 0.408469, 0.131208, 0.340696, 0.342729, 0.350976, 0.3207]"
Cc1ncc(-c2noc(C3CCCC3N)n2)s1,"[-0.395757, 0.269337, -0.377209, 0.03334, -0.090845, 0.310542, -0.277509, -0.097244, 0.400349, -0.117391, -0.137364, -0.117175, -0.199495, 0.223254, -0.731078, -0.485409, 0.033673, 0.150256, 0.141742, 0.142038, 0.125681, 0.106155, 0.080348, 0.083518, 0.072092, 0.070978, 0.079972, 0.077171, 0.048277, 0.288774, 0.288976]"
COc1ccc(-c2cn3c(O)c(C)nc3cn2)cc1,"[-0.132226, -0.216609, 0.263679, -0.214994, -0.112477, 0.001169, 0.140427, -0.091412, -0.022368, 0.216104, -0.472053, 0.129089, -0.362541, -0.484821, 0.21494, 0.025015, -0.349558, -0.089394, -0.241765, 0.0968, 0.110151, 0.095994, 0.128128, 0.105637, 0.123601, 0.410813, 0.140626, 0.122402, 0.117642, 0.115002, 0.110965, 0.122035]"
Brc1ccc(CC2=C(O)CCC2=O)cc1,"[-0.155909, 0.105202, -0.139617, -0.126909, 0.116782, -0.155743, -0.203733, 0.31755, -0.442621, -0.230389, -0.245587, 0.439432, -0.515551, -0.12825, -0.140637, 0.120079, 0.111976, 0.095453, 0.096807, 0.40138, 0.108709, 0.108786, 0.113973, 0.114586, 0.113703, 0.120529]"
CCOC(=O)c1c(Cl)c2cccc(C)c2[nH]c1=O,"[-0.358871, 0.123576, -0.293103, 0.610469, -0.511727, -0.271942, 0.157079, -0.049879, -0.058651, -0.116072, -0.11029, -0.127292, 0.065536, -0.373512, 0.174457, -0.374805, 0.55405, -0.555255, 0.113904, 0.117137, 0.11584, 0.067138, 0.070825, 0.10603, 0.113964, 0.11504, 0.123736, 0.124227, 0.132738, 0.315654]"
COc1ccc(Br)c(C(=O)O)c1OC,"[-0.128869, -0.191448, 0.161709, -0.172614, -0.126203, 0.079756, -0.112696, -0.182076, 0.680631, -0.540406, -0.530749, 0.125991, -0.221722, -0.138124, 0.104592, 0.099898, 0.090128, 0.137897, 0.128675, 0.427958, 0.102341, 0.109936, 0.095393]"
Cc1csc(-n2nc(C)c(C(=O)O)c2C(F)(F)F)n1,"[-0.389432, 0.300834, -0.279391, 0.112693, 0.18652, 0.140214, -0.344331, 0.289092, -0.398415, -0.224283, 0.67956, -0.568796, -0.542616, -0.058947, 0.768204, -0.243666, -0.239904, -0.243843, -0.409324, 0.133447, 0.135459, 0.135408, 0.184076, 0.148069, 0.143361, 0.140431, 0.445581]"
F/C=C1/C(O)C(O)C(n2c3ncnc(N)c3nc2)C1,"[-0.129692, 0.04608, -0.058753, 0.183062, -0.566835, 0.139628, -0.572246, 0.074634, -0.091738, 0.255926, -0.442253, 0.271629, -0.505695, 0.43804, -0.625354, -0.055024, -0.404096, 0.131425, -0.199466, 0.104338, 0.054176, 0.378365, 0.056728, 0.333558, 0.080641, 0.080205, 0.345911, 0.349128, 0.118853, 0.104746, 0.104078]"
COCC(=O)NC1CCN(CC(C)(C)C)CC1C(=O)N(C)C,"[-0.139489, -0.220677, -0.061255, 0.553232, -0.596687, -0.429766, 0.147099, -0.206138, -0.024489, -0.182479, -0.087436, 0.24296, -0.377766, -0.386391, -0.381715, -0.047955, -0.172751, 0.470836, -0.56192, -0.08092, -0.218431, -0.231599, 0.101324, 0.091416, 0.083286, 0.079747, 0.088271, 0.294764, 0.048717, 0.085881, 0.083378, 0.046592, 0.071622, 0.063804, 0.062743, 0.101638, 0.104727, 0.101404, 0.102449, 0.105524, 0.10281, 0.104576, 0.099947, 0.100799, 0.083512, 0.054179, 0.093114, 0.100447, 0.1018, 0.118075, 0.111049, 0.109862, 0.096278]"
O=C1NC2(CCCC2)OC1C(Cl)(Cl)Cl,"[-0.541481, 0.526533, -0.48739, 0.455386, -0.249468, -0.108733, -0.112057, -0.241531, -0.32811, -0.009997, 0.273095, -0.110206, -0.096838, -0.111512, 0.342841, 0.09449, 0.10004, 0.069907, 0.070159, 0.064232, 0.072047, 0.097967, 0.109595, 0.121032]"
Cc1c(Cl)c(Cl)c2c(c1Cl)NC(=O)CO2,"[-0.362216, 0.056671, 0.031565, -0.080319, -0.011748, -0.070721, 0.122109, 0.07461, 0.004791, -0.069608, -0.380863, 0.55855, -0.54447, -0.070105, -0.189947, 0.131679, 0.125932, 0.120384, 0.31386, 0.112352, 0.127494]"
O=S(=O)(O)c1cc(O)cc(S(=O)(=O)O)c1O,"[-0.587561, 1.294627, -0.567859, -0.633496, -0.24355, -0.143572, 0.304469, -0.490747, -0.165123, -0.191377, 1.300898, -0.585313, -0.570932, -0.649198, 0.343691, -0.479889, 0.470468, 0.153099, 0.404536, 0.152901, 0.46702, 0.416906]"
O=C(O)c1c(Cl)nc(Br)n1-c1ccccc1,"[-0.56275, 0.64614, -0.542555, -0.118795, 0.227809, -0.050625, -0.474844, 0.289407, -0.01483, -0.036706, 0.150446, -0.167348, -0.083308, -0.092333, -0.083295, -0.141944, 0.439909, 0.132529, 0.119118, 0.114831, 0.117516, 0.131628]"
O=C(OC)C1(O)C(c2ccccc2)=NC2(C)C1CCC2,"[-0.513713, 0.515396, -0.233722, -0.122461, 0.12049, -0.510498, 0.189163, 0.027849, -0.110222, -0.096018, -0.095421, -0.092769, -0.123085, -0.39844, 0.279084, -0.400353, -0.124327, -0.147832, -0.114668, -0.207904, 0.105751, 0.105167, 0.114739, 0.380776, 0.107525, 0.106772, 0.102442, 0.106985, 0.110018, 0.122518, 0.121755, 0.117644, 0.081578, 0.077953, 0.080274, 0.074565, 0.070113, 0.086926, 0.085948]"
N#Cc1c(=N)n2c(nc1)c1c(nc2)n(-c2ccccc2)nc1C,"[-0.452757, 0.293325, -0.166414, 0.404835, -0.703944, -0.114363, 0.379169, -0.419675, 0.133449, -0.241813, 0.266877, -0.36167, 0.24636, 0.079239, 0.159272, -0.177322, -0.074593, -0.108686, -0.077539, -0.172137, -0.315787, 0.278043, -0.39251, 0.328117, 0.115661, 0.112927, 0.114072, 0.111524, 0.107477, 0.11304, 0.119814, 0.138244, 0.139177, 0.138587]"
CCN(CC)CCN1C(=O)C(NC)(c2ccccc2)c2ccccc21,"[-0.36435, 0.023664, -0.209603, 0.009561, -0.3603, -0.061461, -0.034284, -0.15607, 0.428486, -0.509705, 0.073902, -0.382154, -0.1758, 0.052082, -0.131651, -0.094723, -0.107522, -0.087557, -0.140497, -0.049239, -0.095635, -0.129137, -0.081434, -0.192738, 0.13424, 0.108367, 0.104149, 0.100991, 0.063379, 0.049753, 0.06173, 0.060156, 0.10347, 0.105201, 0.110142, 0.077537, 0.048713, 0.0915, 0.081136, 0.253109, 0.094962, 0.073848, 0.102177, 0.099888, 0.104896, 0.102652, 0.102683, 0.106411, 0.11266, 0.10201, 0.106082, 0.114324]"
Cc1cc(C(=O)C(C#N)c2nnc3n2CCCCC3)c(C)s1,"[-0.364768, 0.097723, -0.231235, -0.136748, 0.489604, -0.4102, -0.18419, 0.320019, -0.432371, 0.205841, -0.281386, -0.321089, 0.269712, -0.105313, -0.007937, -0.146469, -0.131436, -0.114704, -0.200838, 0.093612, -0.369129, 0.008979, 0.135529, 0.125097, 0.12884, 0.136749, 0.157159, 0.087336, 0.071144, 0.086959, 0.092144, 0.077266, 0.072343, 0.084713, 0.06485, 0.107395, 0.118789, 0.137835, 0.13638, 0.131793]"
O=C1CCCCC1C(Sc1ccccc1)C(=O)O,"[-0.472298, 0.481428, -0.260239, -0.116137, -0.120728, -0.142689, -0.107058, -0.149623, -0.100943, 0.070382, -0.132979, -0.085545, -0.099746, -0.090129, -0.136152, 0.657632, -0.561016, -0.53948, 0.111182, 0.123973, 0.07338, 0.079311, 0.07129, 0.076118, 0.086122, 0.089247, 0.101663, 0.122612, 0.117026, 0.107268, 0.103644, 0.106879, 0.112939, 0.422664]"
CC(C)(C)c1cn(C2CCC(C(=O)O)CC2)cn1,"[-0.374885, 0.227665, -0.375243, -0.383363, 0.116075, -0.194207, -0.032657, 0.13556, -0.183235, -0.137344, -0.115967, 0.66516, -0.558541, -0.568357, -0.129025, -0.177039, 0.075068, -0.447736, 0.108893, 0.103755, 0.105577, 0.104306, 0.107664, 0.105958, 0.112269, 0.104581, 0.10532, 0.12605, 0.060617, 0.089698, 0.082472, 0.082477, 0.085887, 0.096302, 0.425966, 0.081303, 0.082425, 0.086114, 0.091143, 0.109297]"
O=S(=O)(c1ccc(Br)s1)C(F)F,"[-0.531321, 0.959838, -0.52484, -0.212108, -0.050278, -0.15256, 0.028147, -0.0097, 0.170375, 0.264028, -0.179791, -0.160548, 0.153209, 0.154978, 0.090573]"
[O-][N+](=O)c1c(Cn2nnc3c2cccc3)c2nn(C)nc2cc1,"[-0.372633, 0.579655, -0.384534, 0.008045, 0.025139, -0.08184, 0.059707, -0.098322, -0.265749, 0.106393, 0.069676, -0.168048, -0.07346, -0.107753, -0.134112, 0.075597, -0.321326, 0.375153, -0.273907, -0.346152, 0.139572, -0.11453, -0.126588, 0.119783, 0.120165, 0.118296, 0.112081, 0.109801, 0.127933, 0.151159, 0.151901, 0.144374, 0.13807, 0.136455]"
O=S(=O)(c1ccccc1)n1cnc2c(Cl)ncnc12,"[-0.512524, 1.144812, -0.540784, -0.128128, -0.069977, -0.086764, -0.049428, -0.088496, -0.050888, -0.26805, 0.20347, -0.364679, 0.010171, 0.275867, -0.069398, -0.412579, 0.273767, -0.398586, 0.304585, 0.127678, 0.120058, 0.116572, 0.123033, 0.116494, 0.132417, 0.091357]"
O1C(CO)(C)C(O)CC1n1c2ncncc2nc1,"[-0.35258, 0.227951, 0.03037, -0.543315, -0.427361, 0.195102, -0.537225, -0.284765, 0.325881, -0.151718, 0.267253, -0.409093, 0.243556, -0.392846, 0.088282, 0.060567, -0.423889, 0.178431, 0.063426, 0.07757, 0.37841, 0.116885, 0.12122, 0.129957, 0.045732, 0.372102, 0.117206, 0.122445, 0.050934, 0.081923, 0.107268, 0.120321]"
S1C2(N(c3ccc(F)cc3)C(=O)C1)c1c(cccc1)N(C)C2=O,"[-0.077644, 0.071271, -0.247108, 0.159923, -0.117724, -0.215714, 0.304518, -0.16589, -0.217774, -0.119918, 0.563372, -0.525984, -0.281044, -0.079219, 0.14997, -0.192109, -0.069071, -0.125967, -0.090494, -0.119781, -0.194482, 0.426499, -0.491113, 0.13189, 0.146674, 0.144141, 0.125175, 0.155243, 0.150465, 0.121843, 0.108892, 0.10822, 0.11259, 0.112416, 0.11151, 0.126423]"
CN(C)C(=O)c1nnsc1S(=O)c1ccc(Cl)cc1,"[-0.232426, -0.038421, -0.227069, 0.431082, -0.539721, 0.034191, -0.108659, -0.159441, 0.243457, -0.162293, 0.596872, -0.573178, -0.055354, -0.079636, -0.151283, 0.169402, -0.132041, -0.148355, -0.086026, 0.122956, 0.102722, 0.111748, 0.109886, 0.123718, 0.110009, 0.129364, 0.140047, 0.139594, 0.128857]"
O=C1O[C@@H]2C3=C[C@@H]4OO[C@]3(C(C)(C)C4=O)CC[C@H]2C1=C,"[-0.50507, 0.56604, -0.300594, 0.151762, -0.034129, -0.19734, 0.057858, -0.165894, -0.183328, 0.182304, 0.040739, -0.37044, -0.36808, 0.403216, -0.439785, -0.187647, -0.132892, -0.061176, -0.033268, -0.265564, 0.074412, 0.146404, 0.117957, 0.119645, 0.117535, 0.124365, 0.128235, 0.112005, 0.117787, 0.110818, 0.099906, 0.082182, 0.090233, 0.098278, 0.152696, 0.150829]"
O=C1O[C@H]2C(=O)/C(C)=C\CC/C(C)=C\CC[C@@]3(C=O)O[C@@H]3C[C@@H]2C1=C,"[-0.506619, 0.564179, -0.277576, 0.045366, 0.395609, -0.418419, -0.010844, -0.358109, -0.115966, -0.127446, -0.164317, 0.126515, -0.379197, -0.195837, -0.10598, -0.182452, 0.134184, 0.318973, -0.389163, -0.336338, 0.099522, -0.205835, -0.038196, -0.027403, -0.256143, 0.078912, 0.129594, 0.130313, 0.11366, 0.098921, 0.094045, 0.085567, 0.091541, 0.073234, 0.117241, 0.111553, 0.116892, 0.095821, 0.082013, 0.07251, 0.097836, 0.094226, 0.059695, 0.057189, 0.100846, 0.11038, 0.09003, 0.154336, 0.155133]"
CS(=O)(=O)Nc1ncc(OC2CC2)cc1C(F)(F)F,"[-0.532878, 1.297381, -0.598394, -0.574339, -0.568093, 0.39492, -0.354761, 0.005133, 0.189917, -0.250522, 0.158176, -0.278531, -0.261625, -0.132996, -0.26466, 0.779437, -0.250769, -0.252105, -0.239854, 0.1944, 0.198615, 0.179948, 0.329145, 0.104599, 0.070104, 0.123955, 0.129166, 0.121094, 0.132568, 0.15097]"
Cc1cc(C(N)C(F)(F)F)cc(C)c1I,"[-0.371582, 0.152073, -0.207168, 0.056075, -0.01564, -0.676875, 0.733369, -0.238508, -0.256405, -0.257667, -0.209892, 0.153908, -0.374453, -0.072346, -0.086809, 0.125469, 0.118987, 0.120307, 0.116711, 0.108008, 0.293496, 0.306648, 0.112982, 0.120341, 0.121672, 0.127299]"
COC(=O)C(C)(NCC(F)(F)F)c1cccc(O)c1,"[-0.128763, -0.223792, 0.550998, -0.509405, 0.137177, -0.410486, -0.407523, -0.205852, 0.763035, -0.269493, -0.241555, -0.262577, 0.067477, -0.171173, -0.069121, -0.234798, 0.333584, -0.50846, -0.30328, 0.108701, 0.10466, 0.113607, 0.130174, 0.130281, 0.127903, 0.268819, 0.121406, 0.126912, 0.102545, 0.107101, 0.128421, 0.397615, 0.125862]"
CCC(O)(CC1CCCNC1)c1ccc(Cl)cc1,"[-0.323089, -0.172108, 0.313781, -0.606637, -0.259258, 0.028178, -0.165873, -0.140623, 0.025698, -0.452738, -0.027437, 0.027482, -0.083421, -0.170935, 0.155683, -0.15183, -0.161698, -0.104465, 0.106671, 0.100991, 0.095985, 0.080547, 0.080867, 0.377365, 0.083996, 0.082542, 0.048909, 0.070365, 0.069333, 0.070024, 0.081156, 0.043456, 0.041914, 0.236619, 0.057277, 0.066245, 0.112193, 0.128808, 0.126305, 0.107721]"
O=S(=O)(CC(O)(c1ccccc1)c1ccccc1)c1ccccc1,"[-0.591058, 1.099478, -0.580502, -0.414411, 0.308763, -0.572046, -0.003185, -0.12067, -0.090977, -0.106021, -0.095377, -0.124617, 0.030657, -0.123402, -0.097694, -0.105965, -0.09331, -0.136907, -0.108741, -0.076366, -0.08903, -0.065236, -0.088298, -0.077911, 0.155351, 0.150518, 0.381575, 0.100579, 0.103181, 0.101982, 0.103252, 0.109367, 0.116144, 0.10471, 0.100875, 0.104344, 0.100297, 0.123559, 0.117333, 0.11304, 0.117117, 0.1196]"
OC1CCCCC1n1cc(C2=CCN(CCn3cncn3)CC2)cn1,"[-0.56086, 0.219497, -0.210476, -0.125489, -0.118897, -0.178195, 0.015327, 0.150697, -0.138199, -0.062208, 0.070897, -0.20128, -0.019422, -0.225594, -0.05302, -0.077516, 0.150185, 0.082045, -0.438376, 0.143458, -0.349822, -0.024501, -0.189724, -0.065474, -0.334468, 0.365335, 0.053547, 0.090303, 0.080998, 0.066013, 0.077994, 0.064207, 0.078332, 0.092421, 0.086208, 0.085159, 0.122532, 0.106571, 0.0648, 0.079863, 0.058816, 0.077285, 0.098708, 0.098113, 0.131068, 0.121013, 0.072308, 0.066686, 0.096798, 0.087195, 0.119142]"
O=C1CCC(COC(=O)C2CC2(Cl)Cl)N1,"[-0.600088, 0.588658, -0.261895, -0.173624, 0.135117, 0.002968, -0.282477, 0.616346, -0.516569, -0.223762, -0.283904, 0.250367, -0.12999, -0.110398, -0.460829, 0.122833, 0.119737, 0.087078, 0.090795, 0.051286, 0.088627, 0.08147, 0.15892, 0.161459, 0.1588, 0.329074]"
C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)c1cnc(N)nc1C,"[-0.349436, -0.014787, -0.195051, 0.151665, -0.179832, -0.082269, -0.189714, 0.093202, 0.052866, -0.148133, -0.087347, -0.109454, -0.091698, -0.149126, -0.26749, 0.503776, -0.514859, -0.256807, 0.158192, -0.483664, 0.601009, -0.680605, -0.524576, 0.378541, -0.413974, 0.127872, 0.133518, 0.084403, 0.101697, 0.094499, 0.047101, 0.100003, 0.093493, 0.097734, 0.111733, 0.072099, 0.100961, 0.104053, 0.101153, 0.103727, 0.110381, 0.089284, 0.352266, 0.362678, 0.141455, 0.131449, 0.138012]"
CC(C)COC(=O)N(c1ccc(CN)cc1)C(C)C,"[-0.362113, 0.096445, -0.363641, 0.03897, -0.29377, 0.669818, -0.610972, -0.279232, 0.183293, -0.180873, -0.141382, 0.051664, 0.026883, -0.686934, -0.141118, -0.162255, 0.238567, -0.394981, -0.39774, 0.10167, 0.106034, 0.105314, 0.054298, 0.105278, 0.105849, 0.103112, 0.067493, 0.075406, 0.117107, 0.106416, 0.067175, 0.066145, 0.283851, 0.277052, 0.108832, 0.126783, 0.052459, 0.114052, 0.114402, 0.110022, 0.111428, 0.115099, 0.114097]"
O=C1c2c3c(cc4c2C(O)(C)C=CO4)C(C)(C)OC3=C(C)C1=O,"[-0.377227, 0.346321, -0.05164, -0.08129, 0.014002, -0.185601, 0.233663, -0.082614, 0.391423, -0.598226, -0.437362, -0.283529, 0.071294, -0.180656, 0.363558, -0.427226, -0.427559, -0.238649, 0.208466, -0.117317, -0.326651, 0.308296, -0.432102, 0.144654, 0.361483, 0.126126, 0.133655, 0.121195, 0.14586, 0.106541, 0.135375, 0.136454, 0.134369, 0.136591, 0.136337, 0.133958, 0.11748, 0.121022, 0.119527]"
CC1(C)OCC2(CO1)CN(S(=O)(=O)C1CC1)C2,"[-0.468, 0.535139, -0.469795, -0.347199, 0.02001, 0.057692, 0.021683, -0.346618, -0.065188, -0.31596, 1.11516, -0.56752, -0.575258, -0.203131, -0.206432, -0.190367, -0.061897, 0.1351, 0.13197, 0.127055, 0.127224, 0.136383, 0.132416, 0.05849, 0.081506, 0.085905, 0.058991, 0.087207, 0.089722, 0.13285, 0.127094, 0.12695, 0.129463, 0.128262, 0.082936, 0.088158]"
Cc1ccccc1-n1ncc(C(C)(C)O)c1C(F)(F)F,"[-0.369131, 0.106891, -0.149576, -0.084089, -0.09169, -0.146217, 0.062597, 0.145568, -0.293246, -0.055626, -0.058825, 0.418523, -0.439952, -0.433427, -0.561609, -0.144043, 0.769046, -0.250973, -0.247484, -0.254632, 0.125778, 0.125885, 0.12146, 0.112782, 0.107521, 0.107291, 0.126107, 0.130681, 0.128697, 0.121886, 0.125904, 0.119781, 0.125207, 0.121896, 0.37702]"
BrC1=CC(=O)C2(C1=O)c1c(cccc1)CC2,"[-0.025481, 0.024216, -0.20754, 0.443574, -0.42745, -0.100712, 0.401709, -0.403475, 0.020452, 0.079138, -0.14869, -0.094244, -0.101711, -0.139426, -0.163837, -0.138996, 0.180183, 0.111877, 0.104803, 0.106377, 0.105984, 0.093919, 0.093226, 0.093997, 0.092107]"
CSc1nc(C(C)C)c(C#N)c(=O)n1C(C)C,"[-0.348868, 0.011549, 0.309393, -0.438093, 0.284265, 0.057583, -0.350198, -0.347286, -0.24803, 0.313593, -0.462918, 0.496702, -0.522031, -0.167707, 0.219903, -0.393189, -0.396846, 0.144647, 0.162789, 0.144462, 0.06984, 0.114426, 0.110818, 0.107743, 0.114242, 0.11011, 0.106064, 0.0781, 0.130124, 0.124402, 0.103273, 0.130502, 0.126132, 0.104505]"
COCC(C)C(=O)Nc1c(F)cccc1NC1CC1,"[-0.137183, -0.256756, 0.048512, -0.08451, -0.335493, 0.554113, -0.582596, -0.419759, -0.028595, 0.240409, -0.146229, -0.282094, -0.038764, -0.241418, 0.196417, -0.369693, 0.135877, -0.256507, -0.268528, 0.079291, 0.079395, 0.099992, 0.051242, 0.05557, 0.080602, 0.111293, 0.101861, 0.116289, 0.313502, 0.139285, 0.108494, 0.113818, 0.268575, 0.071412, 0.119278, 0.12428, 0.12263, 0.115991]"
COc1ccc(S(=O)(=O)c2nonc2N)cc1OC,"[-0.137881, -0.170582, 0.183605, -0.212961, -0.070109, -0.12259, 1.056726, -0.55277, -0.569786, -0.117119, -0.151253, 0.084995, -0.33285, 0.374445, -0.625873, -0.172915, 0.153305, -0.202833, -0.130971, 0.117632, 0.104357, 0.105862, 0.133713, 0.12684, 0.342181, 0.350813, 0.14543, 0.098994, 0.090085, 0.101509]"
Cc1nn(-c2ccccc2)c2c1C(c1ccco1)C(C(N)=O)=C(N)O2,"[-0.370825, 0.230776, -0.376899, 0.047758, 0.167837, -0.182241, -0.08096, -0.116628, -0.078293, -0.171397, 0.242395, -0.222339, 0.005987, 0.185271, -0.256632, -0.202627, 0.018033, -0.15187, -0.370506, 0.610009, -0.69373, -0.61232, 0.472075, -0.656178, -0.220807, 0.132709, 0.127669, 0.119384, 0.116681, 0.108608, 0.105775, 0.109587, 0.122436, 0.086388, 0.147938, 0.139499, 0.114576, 0.306495, 0.347764, 0.351676, 0.346925]"
Clc1c(/C=C(/S(=O)(=O)C(C)(C)C)C#N)nn(C)c1,"[-0.042826, 8.9e-05, 0.096962, -0.010605, -0.150957, 1.008033, -0.550617, -0.566937, 0.146478, -0.382233, -0.387627, -0.385248, 0.281413, -0.403771, -0.329719, 0.254404, -0.256361, -0.157919, 0.150448, 0.126803, 0.124543, 0.136254, 0.12626, 0.097424, 0.13689, 0.116436, 0.133534, 0.127167, 0.129439, 0.141929, 0.128921, 0.161395]"
CCOc1nccnc1N1CCC(N(C)C(=O)c2ccnn2C)C1,"[-0.366641, 0.120113, -0.23607, 0.292094, -0.384744, -0.000851, 0.001774, -0.352023, 0.188, -0.149736, -0.024674, -0.201804, 0.120979, -0.149723, -0.210451, 0.450982, -0.562409, -0.024995, -0.243995, -0.02364, -0.32536, 0.217622, -0.257729, -0.079735, 0.116837, 0.116522, 0.115894, 0.061708, 0.063019, 0.095204, 0.094522, 0.061834, 0.079226, 0.092951, 0.095349, 0.072138, 0.108089, 0.111403, 0.09539, 0.145985, 0.122262, 0.117436, 0.132623, 0.130358, 0.094702, 0.079564]"
NC(=O)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F,"[-0.683881, 0.602796, -0.552733, -0.140924, 0.29878, -0.139501, -0.193415, -0.07377, 0.756745, -0.245547, -0.248615, -0.240332, -0.100378, -0.09289, 0.764522, -0.239669, -0.246195, -0.239172, 0.353316, 0.359846, 0.162746, 0.138272]"
Cn1nc(C(=O)N2CCOCC2)c(Br)c1C(F)(F)F,"[-0.264202, 0.242524, -0.283875, 0.013683, 0.471754, -0.52894, -0.171231, -0.05936, 0.04534, -0.304095, 0.049008, -0.070505, -0.028531, -0.023069, -0.167761, 0.765479, -0.231873, -0.243206, -0.24863, 0.132977, 0.132578, 0.14896, 0.107492, 0.080838, 0.057824, 0.075541, 0.053902, 0.081338, 0.081656, 0.084388]"
Cc1cc2c(=O)c(C(=O)O)cn(OC(C)C)c2s1,"[-0.36227, 0.106162, -0.199386, -0.112996, 0.412677, -0.500835, -0.258865, 0.676472, -0.58349, -0.533792, 0.024871, 0.12698, -0.216429, 0.263871, -0.399183, -0.412612, 0.040384, 0.022503, 0.142306, 0.128549, 0.128883, 0.146597, 0.425756, 0.136407, 0.04406, 0.128756, 0.127236, 0.118338, 0.134131, 0.117194, 0.127724]"
O=C(O)C1CN(Cc2ccco2)CC2CN(C(=O)C3CC3)CCN2C1,"[-0.524437, 0.663277, -0.541759, -0.178715, -0.04796, -0.191349, -0.108824, 0.197188, -0.251876, -0.204504, 0.014435, -0.160242, -0.072059, 0.080167, -0.085966, -0.16389, 0.496803, -0.574901, -0.137765, -0.216359, -0.211769, -0.057169, -0.061205, -0.236987, -0.038702, 0.405477, 0.106091, 0.055658, 0.065995, 0.076723, 0.101203, 0.153049, 0.141143, 0.119731, 0.085847, 0.070325, 0.038669, 0.095907, 0.081553, 0.106906, 0.11073, 0.117696, 0.113912, 0.118632, 0.077079, 0.087398, 0.055539, 0.088198, 0.082929, 0.058179]"
CCOC(=O)C(C)(CC(C)C)N1CCCNCC1,"[-0.363373, 0.125432, -0.270607, 0.54389, -0.533829, 0.128059, -0.394159, -0.234863, 0.132933, -0.367216, -0.360678, -0.249613, -0.031621, -0.183794, 0.010389, -0.45553, 0.004217, -0.046809, 0.116894, 0.116605, 0.114443, 0.064756, 0.065771, 0.120988, 0.117306, 0.124287, 0.086801, 0.077761, 0.043974, 0.105334, 0.101361, 0.104108, 0.100197, 0.104366, 0.099435, 0.04871, 0.067169, 0.077719, 0.079245, 0.058736, 0.056758, 0.240396, 0.062288, 0.077772, 0.068298, 0.045695]"
O(C1(CO)OC(CO)C(O)C1O)C1C(O)OC(CO)C(O)C1O,"[-0.373753, 0.344197, -0.006197, -0.537713, -0.341366, 0.104008, 0.061198, -0.541196, 0.142774, -0.552481, 0.081198, -0.532083, 0.041615, 0.360022, -0.587466, -0.368967, 0.117248, 0.060602, -0.549433, 0.126438, -0.53235, 0.14098, -0.557937, 0.093432, 0.051588, 0.354955, 0.061602, 0.081254, 0.050039, 0.361564, 0.060702, 0.385427, 0.085135, 0.400342, 0.068617, 0.04452, 0.358748, 0.057743, 0.056171, 0.071275, 0.370087, 0.069763, 0.391015, 0.052608, 0.374075]"
CCOC(=O)c1ncc(-c2ccc(OC)c(OC)c2)nc1C#N,"[-0.361731, 0.119678, -0.268696, 0.548562, -0.50757, 0.036375, -0.2523, 0.04038, 0.208615, 0.006084, -0.11267, -0.215829, 0.156825, -0.172443, -0.137795, 0.153819, -0.201989, -0.13292, -0.232881, -0.311019, 0.165108, 0.260544, -0.384803, 0.116958, 0.117814, 0.117386, 0.074814, 0.074293, 0.117776, 0.117423, 0.12744, 0.101871, 0.102874, 0.113391, 0.096764, 0.096242, 0.090383, 0.131228]"
Brc1c[n+](Cc2c3ncccc3ccc2)c(N)cc1,"[-0.058257, 0.031387, 0.011455, 0.00081, -0.06935, -0.01354, 0.145777, -0.341726, 0.129559, -0.140282, -0.071676, 0.037825, -0.119122, -0.083766, -0.126447, 0.421313, -0.623872, -0.219724, -0.015412, 0.135958, 0.13093, 0.115132, 0.085716, 0.1281, 0.128101, 0.123672, 0.121073, 0.117129, 0.369702, 0.341497, 0.160964, 0.147076]"
CCC(c1ccnn1C)N1Cc2ncccc2C1=O,"[-0.327348, -0.125737, 0.095334, 0.052133, -0.277408, -0.01338, -0.35764, 0.173393, -0.253062, -0.210493, -0.112494, 0.236188, -0.37081, 0.106701, -0.154016, -0.024688, -0.135007, 0.477777, -0.527459, 0.097118, 0.100877, 0.109588, 0.091962, 0.083099, 0.067761, 0.145548, 0.118798, 0.116556, 0.141411, 0.113656, 0.112861, 0.109186, 0.090134, 0.124789, 0.124672]"
CCOC(=O)C1=Nn2c(nc(C)cc2=O)SC1,"[-0.364258, 0.12233, -0.26535, 0.547389, -0.510489, 0.122005, -0.193736, -0.018907, 0.275378, -0.459105, 0.381223, -0.405204, -0.401689, 0.522062, -0.51019, -0.003581, -0.211258, 0.118426, 0.116864, 0.121744, 0.073464, 0.067726, 0.141014, 0.140959, 0.134126, 0.160642, 0.154293, 0.144121]"
O=C(O)C[C@]12O[C@@H]3C=CCCO[C@@H]3[C@H]1CN[C@@H]2C(=O)O,"[-0.553127, 0.722702, -0.549258, -0.393599, 0.288009, -0.344305, 0.15748, -0.186926, -0.086985, -0.161941, 0.077292, -0.304604, 0.124777, -0.145663, -0.000638, -0.41506, -0.068354, 0.643499, -0.553373, -0.542505, 0.418752, 0.121708, 0.153183, 0.065627, 0.104094, 0.089929, 0.086607, 0.0972, 0.0626, 0.048549, 0.058914, 0.094825, 0.070041, 0.052394, 0.256936, 0.092207, 0.419014]"
CN(c1cc(Cl)nc(N)n1)C(C1CC1)C1CC1,"[-0.213691, -0.1416, 0.404832, -0.421691, 0.368217, -0.135281, -0.571119, 0.626309, -0.673743, -0.569247, 0.091276, -0.050194, -0.232011, -0.232933, -0.059247, -0.237947, -0.231983, 0.106323, 0.09615, 0.112472, 0.144786, 0.345637, 0.347353, 0.067083, 0.083471, 0.111123, 0.110591, 0.113274, 0.110508, 0.088153, 0.112231, 0.109498, 0.112274, 0.109126]"
FC(F)(F)c1ccc(C(=Nn2c(C)nnc2C)N)cc1,"[-0.254436, 0.762059, -0.245164, -0.254602, -0.127127, -0.076714, -0.110809, 0.006246, 0.410874, -0.414165, 0.026981, 0.268877, -0.401799, -0.345452, -0.349717, 0.287605, -0.40555, -0.6472, -0.093701, -0.077349, 0.124601, 0.121747, 0.125344, 0.15314, 0.139614, 0.151795, 0.138107, 0.136164, 0.350644, 0.351918, 0.120701, 0.127368]"
O=C(CSC(c1ccc(F)c(F)c1)P(=O)(O)O)NO,"[-0.554593, 0.550002, -0.29102, -0.048067, -0.304904, 0.109232, -0.132665, -0.19407, 0.179506, -0.140723, 0.184095, -0.138636, -0.246632, 1.36333, -0.807081, -0.687181, -0.669814, -0.256661, -0.407853, 0.142032, 0.154041, 0.153038, 0.114856, 0.157279, 0.15521, 0.458508, 0.460094, 0.301328, 0.397347]"
CNS(=O)(=O)CC(=O)NC1c2cccc(F)c2CCC1C,"[-0.153055, -0.509764, 1.218305, -0.564694, -0.597768, -0.460667, 0.598629, -0.557225, -0.450448, 0.106117, 0.024894, -0.164443, -0.071839, -0.242759, 0.240769, -0.158644, -0.053935, -0.149997, -0.148418, 0.024928, -0.360609, 0.111208, 0.088634, 0.109089, 0.313074, 0.185517, 0.181142, 0.286503, 0.07585, 0.109152, 0.109039, 0.137136, 0.090888, 0.08655, 0.083844, 0.07397, 0.061271, 0.109955, 0.111012, 0.106789]"
CCO[P@@](=O)(O)[C@H](N[C@@H](C)C(=O)O)c1ccccc1O,"[-0.366364, 0.151255, -0.434177, 1.238959, -0.817202, -0.667028, -0.127011, -0.449312, 0.06942, -0.368747, 0.653721, -0.575287, -0.541145, -0.063847, -0.113749, -0.144118, -0.067883, -0.249932, 0.285815, -0.475928, 0.117977, 0.11832, 0.113092, 0.060081, 0.060678, 0.448657, 0.114391, 0.265647, 0.068811, 0.117926, 0.123926, 0.126753, 0.432427, 0.116057, 0.11052, 0.11328, 0.1386, 0.415417]"
CS(=O)(=O)N1CCCC1c1nccnc1Cl,"[-0.527484, 1.217346, -0.583671, -0.582335, -0.347776, 0.004569, -0.13956, -0.156285, 0.091093, 0.114208, -0.269982, 0.029494, 0.05954, -0.320127, 0.228152, -0.104936, 0.181192, 0.189041, 0.179709, 0.056947, 0.075181, 0.088549, 0.074638, 0.08981, 0.095548, 0.046816, 0.103138, 0.107188]"
S1(=O)(=O)OCCOS(=O)(=O)C1Cc1ccccc1,"[1.198363, -0.55273, -0.511185, -0.347717, 0.030908, 0.030911, -0.345798, 1.190934, -0.540678, -0.525264, -0.329225, -0.177631, 0.095001, -0.145296, -0.091831, -0.104237, -0.088259, -0.145884, 0.10416, 0.096103, 0.106462, 0.096277, 0.170507, 0.119444, 0.122011, 0.110083, 0.103748, 0.106546, 0.106434, 0.117841]"
Cn1c(N)c(C(=O)c2ccc(F)cc2F)c(=O)n(C)c1=O,"[-0.216289, -0.165156, 0.453336, -0.618277, -0.433036, 0.462162, -0.503297, -0.162141, -0.047935, -0.26565, 0.340909, -0.16087, -0.367007, 0.334672, -0.146423, 0.502008, -0.512489, -0.192377, -0.197954, 0.57754, -0.554524, 0.14284, 0.117437, 0.11762, 0.349172, 0.34938, 0.120632, 0.144444, 0.175855, 0.123356, 0.117428, 0.114633]"
Cc1nn(-c2ccccc2)c(OC2CCCC2)c1CO,"[-0.378437, 0.226742, -0.378268, 0.02876, 0.161711, -0.171055, -0.077782, -0.113851, -0.079944, -0.167065, 0.237227, -0.298712, 0.232955, -0.186416, -0.117654, -0.112549, -0.202216, -0.252201, 0.142025, -0.558006, 0.125939, 0.125054, 0.132606, 0.122525, 0.104812, 0.102835, 0.109627, 0.120869, 0.03159, 0.094015, 0.077189, 0.069007, 0.065253, 0.067122, 0.068261, 0.083228, 0.084154, 0.043674, 0.069511, 0.367469]"
S=C1N(Cc2ccccc2)[C@@H](C(=O)OC(C)(C)C)CC1,"[-0.531229, 0.279512, -0.068622, -0.071057, 0.076461, -0.147406, -0.091925, -0.104678, -0.092585, -0.133919, -0.005416, 0.573325, -0.514169, -0.317862, 0.447839, -0.426751, -0.439396, -0.440311, -0.158462, -0.196568, 0.096668, 0.091599, 0.104319, 0.105553, 0.103036, 0.105792, 0.1049, 0.082458, 0.124771, 0.125114, 0.123723, 0.130322, 0.123476, 0.127523, 0.12657, 0.126657, 0.132324, 0.096721, 0.098136, 0.115732, 0.117825]"
CN1[C@@H]2CC[C@H]1[C@@H](/C=C\Cl)[C@@H](c1ccc(Cl)cc1)C2,"[-0.232067, -0.221616, 0.135703, -0.187294, -0.187492, 0.098586, -0.033159, -0.124643, -0.070606, -0.050355, -0.018264, 0.068179, -0.123635, -0.170593, 0.151849, -0.16151, -0.171745, -0.12589, -0.214947, 0.0983, 0.097716, 0.080564, 0.050293, 0.072937, 0.068928, 0.07603, 0.066871, 0.055207, 0.061969, 0.108443, 0.124457, 0.062151, 0.106277, 0.125744, 0.12649, 0.111926, 0.079175, 0.066022]"
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C#N)ccc3OCC)nc12,"[-0.327897, -0.066091, -0.168738, 0.124143, -0.34613, 0.222273, -0.256199, -0.126131, 0.528713, -0.562987, -0.405102, 0.376112, -0.114486, -0.091528, 0.019777, 0.276594, -0.454673, -0.067453, -0.227087, 0.264481, -0.235975, 0.114474, -0.379051, -0.402146, 0.084954, 0.100149, 0.098879, 0.098326, 0.066344, 0.066784, 0.094448, 0.093374, 0.123785, 0.123063, 0.13678, 0.307739, 0.12843, 0.131026, 0.137361, 0.06454, 0.081316, 0.122598, 0.130195, 0.115017]"
OC(c1cncc(Br)c1)C(F)(F)F,"[-0.521284, 0.033698, 0.000131, 0.054386, -0.29786, 0.048292, 0.072511, -0.105736, -0.129193, 0.731886, -0.249965, -0.242739, -0.231941, 0.395891, 0.097886, 0.100891, 0.106773, 0.136373]"
Clc1ccc(N2CCN(/C(N)=C(\C#N)C=C(C#N)C#N)CC2)cc1,"[-0.145977, 0.139673, -0.14587, -0.163831, 0.169918, -0.211537, -0.058677, -0.051934, -0.077122, 0.436565, -0.599438, -0.22189, 0.273077, -0.483964, -0.043121, -0.118168, 0.277349, -0.477462, 0.278994, -0.479949, -0.057611, -0.056329, -0.175195, -0.141604, 0.128648, 0.126912, 0.07007, 0.105141, 0.103797, 0.108717, 0.351381, 0.364671, 0.142443, 0.10202, 0.104349, 0.072167, 0.105251, 0.121361, 0.127175]"
CS(=O)(=O)N1CC2OCCC2C(C(=O)NCc2cccnc2)C1,"[-0.53015, 1.222044, -0.595641, -0.600327, -0.320022, -0.073358, 0.155546, -0.329085, 0.075223, -0.195255, -0.049626, -0.149187, 0.544674, -0.558303, -0.413359, -0.008869, 0.027554, -0.086526, -0.143076, 0.085503, -0.344374, 0.029883, -0.02891, 0.183142, 0.18576, 0.190855, 0.097858, 0.083471, 0.037862, 0.051283, 0.061309, 0.092495, 0.084055, 0.078588, 0.085196, 0.293748, 0.081741, 0.099542, 0.119614, 0.120135, 0.084416, 0.087865, 0.089541, 0.077165]"
CC1=NC(NC(=O)C(C)C)(C(F)(F)F)C(=O)N1C1CCCCC1,"[-0.425414, 0.455698, -0.526757, 0.109074, -0.455876, 0.548567, -0.51003, -0.001566, -0.348695, -0.350434, 0.729377, -0.250952, -0.226115, -0.224713, 0.444191, -0.465707, -0.237833, 0.142007, -0.186166, -0.118962, -0.127144, -0.120028, -0.185725, 0.144555, 0.159669, 0.1541, 0.308017, 0.0715, 0.11161, 0.111193, 0.106965, 0.118292, 0.10563, 0.113262, 0.067961, 0.077464, 0.085228, 0.072032, 0.071996, 0.068651, 0.069491, 0.074009, 0.072621, 0.07835, 0.090609]"
NC(=O)NC1C(c2ccccc2)=C1c1ccccc1,"[-0.757482, 0.737849, -0.65529, -0.474202, 0.047345, -0.05489, 0.099136, -0.136814, -0.091716, -0.102036, -0.095008, -0.138649, -0.063525, 0.096797, -0.133838, -0.094657, -0.097991, -0.09778, -0.138228, 0.338498, 0.352668, 0.294109, 0.081379, 0.11584, 0.10708, 0.105283, 0.106051, 0.107019, 0.116024, 0.107439, 0.105084, 0.106722, 0.107784]"
s1c(=N)n(CC(=NO)c2ccc([N+]([O-])=O)cc2)c2c1CCCC2,"[-0.081217, 0.364136, -0.722289, -0.137346, -0.079846, 0.144841, -0.194563, -0.375703, 0.065642, -0.097469, -0.110508, 0.050207, 0.580676, -0.393242, -0.390367, -0.10634, -0.095875, 0.089518, -0.067251, -0.136503, -0.117422, -0.117437, -0.172012, 0.327774, 0.11489, 0.105062, 0.385847, 0.116858, 0.133118, 0.133359, 0.12752, 0.08187, 0.090016, 0.075818, 0.076248, 0.073966, 0.078021, 0.096083, 0.083921]"
CCCCCCN=C(NC)Nc1nc(-c2c[nH]c(C)c2)cs1,"[-0.334992, -0.068838, -0.124288, -0.128172, -0.143719, 0.046316, -0.531041, 0.495659, -0.378199, -0.170644, -0.463127, 0.332781, -0.489913, 0.206721, -0.059481, -0.07871, -0.267778, 0.234467, -0.396875, -0.344717, -0.323415, 0.002791, 0.101138, 0.092783, 0.097218, 0.059152, 0.062574, 0.063057, 0.062714, 0.065058, 0.066755, 0.073535, 0.073725, 0.05265, 0.058611, 0.291621, 0.085726, 0.122714, 0.091584, 0.332336, 0.111706, 0.321305, 0.127188, 0.13517, 0.121382, 0.14262, 0.172853]"
C=C(C)Cn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C,"[-0.421049, 0.19688, -0.381148, -0.067356, -0.035218, 0.361714, 0.02252, -0.352958, 0.207331, -0.378276, -0.080355, -0.325023, 0.145395, -0.378935, -0.492331, 0.265453, -0.179744, 0.536053, -0.551441, -0.495967, 0.629353, -0.591408, -0.129648, -0.196697, 0.137978, 0.142906, 0.120468, 0.122356, 0.11707, 0.113351, 0.090953, 0.133743, 0.128595, 0.128038, 0.116673, 0.1149, 0.116004, 0.12848, 0.132589, 0.131716, 0.355981, 0.125317, 0.113053, 0.122683]"
CC(C)(C)c1nnc2c(Br)cc(N)cn12,"[-0.385282, 0.213809, -0.384483, -0.376865, 0.171743, -0.267233, -0.323462, 0.182654, 0.047438, -0.066239, -0.226661, 0.274757, -0.650703, -0.178629, 0.016503, 0.104133, 0.119731, 0.118429, 0.118482, 0.119324, 0.102329, 0.113398, 0.113834, 0.113674, 0.148254, 0.331151, 0.327257, 0.122656]"
Cc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O,"[-0.369616, 0.025847, -0.142408, -0.128548, -0.112295, -0.117472, 0.293261, -0.479098, 0.559615, -0.584096, -0.274085, 0.188531, -0.023072, -0.089232, 0.061957, -0.176151, -0.03275, -0.182615, -0.224786, -0.045348, -0.389735, 0.217581, -0.491132, 0.115856, 0.113661, 0.134029, 0.108058, 0.104989, 0.102505, 0.060444, 0.314727, 0.100279, 0.087207, 0.071664, 0.064768, 0.096319, 0.100617, 0.076886, 0.06807, 0.085642, 0.310712, 0.399213]"
O=c1n(/C=C/C=O)c(=O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)C1,"[-0.541423, 0.581093, -0.205027, 0.087607, -0.253746, 0.355459, -0.44035, 0.543139, -0.503068, -0.36751, 0.106958, -0.198348, 0.307676, -0.317778, 0.084588, 0.041593, -0.543215, 0.223055, -0.570867, -0.284582, 0.106859, 0.154676, 0.036054, 0.161678, 0.1168, 0.061634, 0.063797, 0.061753, 0.071363, 0.383635, 0.046592, 0.377421, 0.120917, 0.131566]"
N#Cc1nc(NC(=O)C=C(c2ccccc2)C(F)(F)F)[nH]c1C#N,"[-0.391011, 0.271998, 0.114601, -0.467748, 0.51134, -0.438821, 0.578982, -0.496742, -0.237118, -0.060269, 0.064651, -0.132998, -0.089633, -0.092704, -0.083782, -0.129703, 0.76064, -0.245831, -0.242739, -0.243276, -0.329881, 0.084076, 0.251997, -0.387768, 0.348039, 0.158832, 0.11414, 0.112226, 0.110653, 0.111874, 0.113878, 0.362096]"
N#CCC1=C(C(=O)O)N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1,"[-0.500191, 0.35213, -0.20263, 0.066031, -0.025944, 0.647322, -0.535996, -0.519931, -0.168853, 0.491643, -0.456986, -0.083053, -0.072276, 0.247282, -0.182766, -0.026296, -0.148436, 0.097504, -0.400649, -0.076416, 1.108261, -0.600327, -0.587292, -0.3394, 0.168693, 0.159006, 0.446413, 0.151887, 0.134517, 0.123498, 0.128152, 0.095637, 0.148617, 0.176081, 0.184769]"
NCC(CCC(=O)O)c1csc(Br)c1,"[-0.680541, 0.046659, -0.018374, -0.13823, -0.27986, 0.711447, -0.581437, -0.553054, 0.093228, -0.258687, 0.082497, 0.00864, -0.064451, -0.219086, 0.282296, 0.280795, 0.041647, 0.058928, 0.070462, 0.084096, 0.080576, 0.114938, 0.12054, 0.417005, 0.161507, 0.13846]"
O=c1[nH]c(C)c(CC)c(Cc2cc(C)cc(C)c2)c1NC=O,"[-0.594229, 0.470857, -0.370396, 0.256773, -0.405162, -0.102013, -0.090344, -0.329612, 0.051692, -0.21054, 0.13604, -0.229125, 0.175622, -0.37377, -0.245914, 0.174859, -0.374822, -0.236213, -0.029197, -0.366276, 0.438567, -0.525603, 0.327835, 0.137368, 0.136655, 0.137478, 0.073311, 0.076692, 0.094246, 0.096556, 0.102575, 0.099052, 0.103562, 0.106448, 0.118741, 0.118731, 0.115316, 0.11032, 0.11741, 0.117267, 0.116339, 0.10992, 0.309032, 0.053951]"
CCC1(C(=O)N2CCOCC2(C)C)CCCNC1,"[-0.32763, -0.12286, 0.015881, 0.46019, -0.533467, -0.225581, -0.068224, 0.046017, -0.28987, -0.015062, 0.292538, -0.416986, -0.42187, -0.165948, -0.147274, 0.018477, -0.447456, -0.012088, 0.105935, 0.097922, 0.10699, 0.079549, 0.063421, 0.074871, 0.089765, 0.066536, 0.053533, 0.055815, 0.086833, 0.112598, 0.127678, 0.117767, 0.116514, 0.131429, 0.113598, 0.074743, 0.076259, 0.07883, 0.077002, 0.039015, 0.060896, 0.245199, 0.046664, 0.061852]"
CC(=O)Nc1c(C#N)sc(C)c1-c1ccccc1C,"[-0.488279, 0.635472, -0.501013, -0.415907, 0.182765, -0.14501, 0.307596, -0.463869, 0.042482, 0.079514, -0.35347, -0.10604, 0.014729, -0.131131, -0.109715, -0.090819, -0.160284, 0.114856, -0.37597, 0.154536, 0.15414, 0.154541, 0.290971, 0.133484, 0.130954, 0.134879, 0.115376, 0.108764, 0.106909, 0.110388, 0.125185, 0.119777, 0.124189]"
CCC1C=CC(n2cnc3c(NC4CC4)nc(N)nc23)C1,"[-0.325474, -0.106622, 0.039244, -0.117308, -0.190937, 0.150728, -0.110063, 0.108939, -0.400253, -0.076305, 0.384772, -0.363322, 0.140644, -0.266624, -0.260781, -0.613889, 0.610335, -0.685995, -0.596557, 0.285474, -0.216354, 0.098366, 0.097778, 0.099827, 0.066261, 0.070357, 0.057399, 0.110492, 0.12482, 0.070628, 0.103486, 0.295166, 0.079735, 0.119445, 0.115286, 0.118458, 0.117436, 0.339382, 0.343, 0.09322, 0.089807]"
O=C(Cn1cncn1)n1c(=O)sc2cccc(Cl)c12,"[-0.423868, 0.552161, -0.201598, 0.159182, 0.086172, -0.424534, 0.150923, -0.342546, -0.252841, 0.462276, -0.457879, -0.002428, -0.000931, -0.125572, -0.073935, -0.152999, 0.078619, -0.067402, 0.092563, 0.139619, 0.153719, 0.141688, 0.122796, 0.129599, 0.121942, 0.135275]"
CCOC(=O)C(CC)n1cccc1-c1nc(-c2cccnc2)no1,"[-0.373776, 0.126766, -0.291575, 0.577131, -0.506895, -0.043445, -0.120004, -0.326084, 0.024105, -0.036693, -0.202589, -0.165367, -0.018753, 0.346923, -0.483487, 0.299419, -0.024103, -0.051615, -0.143036, 0.099868, -0.337409, 0.079017, -0.289539, -0.078311, 0.116263, 0.117858, 0.122992, 0.067831, 0.075094, 0.100676, 0.092169, 0.090531, 0.11522, 0.100776, 0.105894, 0.131476, 0.135373, 0.139535, 0.119227, 0.124782, 0.088155, 0.095597]"
CCC(C)n1nccc1NC(=O)C1(C)Cc2ccccc2C(=O)O1,"[-0.322089, -0.129488, 0.154568, -0.385257, 0.058284, -0.312435, -0.010554, -0.338322, 0.249579, -0.426508, 0.483544, -0.51439, 0.240575, -0.422716, -0.267551, 0.122947, -0.151408, -0.054723, -0.108695, -0.06948, -0.134309, 0.597517, -0.52478, -0.326352, 0.101175, 0.099713, 0.105704, 0.078957, 0.07748, 0.054399, 0.11401, 0.118116, 0.121496, 0.11898, 0.159553, 0.319824, 0.137272, 0.132056, 0.14059, 0.127276, 0.123882, 0.120321, 0.107734, 0.115124, 0.118381]"
Cc1nc2c(Cl)nnc(-c3ccccc3)c2s1,"[-0.404402, 0.309078, -0.373663, 0.124636, 0.190793, -0.068909, -0.221576, -0.186177, 0.150455, 0.029887, -0.122805, -0.087847, -0.096898, -0.084924, -0.131647, -0.06228, 0.024347, 0.154832, 0.156807, 0.15402, 0.113825, 0.109134, 0.108111, 0.106425, 0.108779]"
CC1COC(CO)CN1c1nc(-c2ccccc2)ns1,"[-0.393727, 0.129995, 0.014421, -0.307865, 0.127231, 0.055911, -0.541573, -0.08759, -0.120429, 0.264185, -0.488361, 0.360028, 0.015474, -0.108414, -0.098569, -0.090022, -0.105081, -0.108867, -0.445085, 0.077286, 0.123425, 0.12205, 0.116021, 0.059915, 0.061382, 0.089126, 0.048536, 0.076033, 0.056755, 0.369715, 0.107107, 0.084291, 0.109622, 0.10762, 0.104577, 0.108832, 0.106045]"
CN1C[C@H]2CN(c3ccc4c(c3)C(=O)c3ccccc3-4)C[C@H]12,"[-0.222248, -0.202977, -0.073759, -0.068886, -0.062912, -0.158811, 0.183631, -0.198936, -0.104016, -0.011673, -0.063151, -0.181213, 0.415344, -0.454185, -0.095027, -0.072704, -0.120869, -0.065567, -0.144017, 0.050604, -0.091381, 0.076377, 0.102734, 0.101383, 0.070581, 0.079299, 0.084094, 0.082325, 0.083635, 0.075725, 0.111267, 0.111309, 0.120052, 0.111145, 0.106228, 0.102738, 0.112979, 0.079116, 0.080802, 0.050967]"
Cn1c(C(=O)N2CCOCC2)c(N2CCCC2=O)c2cc(F)ccc12,"[-0.221686, 0.011572, -0.087974, 0.456224, -0.546345, -0.153883, -0.067713, 0.03468, -0.293159, 0.039832, -0.084657, 0.03504, -0.145713, -0.02472, -0.12518, -0.262206, 0.518095, -0.546237, -0.033914, -0.251619, 0.276546, -0.173959, -0.225156, -0.161434, 0.088604, 0.125238, 0.099575, 0.12636, 0.104196, 0.083844, 0.058696, 0.08517, 0.049582, 0.083591, 0.084957, 0.092349, 0.073532, 0.071322, 0.086343, 0.081691, 0.118271, 0.11915, 0.146298, 0.134824, 0.119974]"
CC1CCCCN1CCc1nc(CC#N)cs1,"[-0.389721, 0.174002, -0.186184, -0.111978, -0.148841, -0.023746, -0.241191, -0.018264, -0.219962, 0.222824, -0.413936, 0.228857, -0.208399, 0.342826, -0.481841, -0.28245, 0.049153, 0.110949, 0.10656, 0.107615, 0.037734, 0.077129, 0.06694, 0.064153, 0.069472, 0.064225, 0.072335, 0.047356, 0.068413, 0.072745, 0.054914, 0.106152, 0.110748, 0.152905, 0.146476, 0.17203]"
NC(=O)c1nnn(-c2ccc(NC(=O)c3ccccc3Cl)cc2)n1,"[-0.68588, 0.572363, -0.550281, 0.135485, -0.247665, -0.100959, 0.233934, 0.106748, -0.131175, -0.169886, 0.261034, -0.425361, 0.544428, -0.495794, -0.112208, -0.087846, -0.097553, -0.063122, -0.154477, 0.129217, -0.112777, -0.17872, -0.12971, -0.261517, 0.341674, 0.370016, 0.125427, 0.139392, 0.30424, 0.124279, 0.113358, 0.113456, 0.129805, 0.130839, 0.129238]"
CCC(C)(CC)NCc1ccc(S(C)=O)cc1,"[-0.32059, -0.142529, 0.281106, -0.409909, -0.142386, -0.318994, -0.484785, -0.026159, 0.093771, -0.146564, -0.115124, -0.050319, 0.575451, -0.461131, -0.622112, -0.097728, -0.132406, 0.102708, 0.099042, 0.102468, 0.070349, 0.071171, 0.11228, 0.110568, 0.113484, 0.072407, 0.073955, 0.099631, 0.09949, 0.09666, 0.235547, 0.049816, 0.076345, 0.113436, 0.107872, 0.153443, 0.1617, 0.162709, 0.119109, 0.116216]"
O=S1Cc2cc3c(cc2CO1)CS(=O)OC3,"[-0.548489, 0.675157, -0.320553, 0.076378, -0.182046, 0.002205, 0.07928, -0.180601, 0.003422, 0.042984, -0.331653, -0.321961, 0.676921, -0.548716, -0.332191, 0.040095, 0.151635, 0.146375, 0.122534, 0.118896, 0.068844, 0.095733, 0.146057, 0.152556, 0.098001, 0.069136]"
S1C(=Nn2cnnc2)N(c2ccccc2)C(=O)C1,"[-0.025568, 0.263183, -0.337575, 0.139849, 0.031918, -0.263076, -0.26968, 0.046788, -0.18983, 0.179499, -0.161509, -0.079284, -0.095378, -0.083376, -0.158275, 0.559369, -0.482249, -0.281221, 0.13769, 0.144041, 0.12402, 0.111173, 0.109011, 0.111531, 0.130917, 0.169222, 0.16881]"
Nc1ncc(I)cc1C(F)(F)F,"[-0.654724, 0.462333, -0.407853, 0.109532, -0.036494, -0.093578, -0.039872, -0.298384, 0.778713, -0.239478, -0.256353, -0.256871, 0.361046, 0.339415, 0.102208, 0.13036]"
Cc1nc2scc(C3CC3)n2c1Br,"[-0.375322, 0.200257, -0.474109, 0.214748, 0.070087, -0.290444, 0.173886, -0.063269, -0.219157, -0.224774, -0.070142, -0.011794, -0.054803, 0.12241, 0.121806, 0.138503, 0.173498, 0.098458, 0.116414, 0.1198, 0.118209, 0.115737]"
ClC1=C(OCCCCl)C(=O)c2c(c(O)ccc2O)C1=O,"[-0.06511, -0.086209, 0.124352, -0.170994, 0.061425, -0.181512, -0.019241, -0.2099, 0.365307, -0.406585, -0.156291, -0.187877, 0.3228, -0.479206, -0.144037, -0.19681, 0.31986, -0.46554, 0.3917, -0.462655, 0.081117, 0.084307, 0.097062, 0.097446, 0.102668, 0.102282, 0.388465, 0.145481, 0.138286, 0.409408]"
Cn1ccnc1C(NC(=O)Nc1ccccc1)c1ccccc1F,"[-0.234789, 0.050457, -0.156563, -0.054876, -0.427273, 0.199863, 0.090266, -0.498521, 0.684151, -0.566233, -0.45851, 0.258282, -0.220533, -0.078872, -0.13702, -0.079005, -0.208604, -0.076046, -0.098455, -0.119842, -0.065047, -0.232023, 0.256476, -0.153811, 0.113856, 0.122897, 0.127623, 0.133902, 0.114899, 0.082144, 0.303144, 0.313283, 0.119156, 0.101767, 0.101691, 0.10449, 0.126508, 0.105357, 0.109127, 0.106632, 0.140049]"
S1(=O)(=O)N(C)C(c2ccccc2)CS(=O)(=O)C1,"[1.179269, -0.570615, -0.548233, -0.315161, -0.203475, 0.117139, 0.055277, -0.131565, -0.091473, -0.093172, -0.089568, -0.136514, -0.380295, 1.173179, -0.583428, -0.581319, -0.501375, 0.113529, 0.122193, 0.099315, 0.061886, 0.114648, 0.109255, 0.108772, 0.109887, 0.115715, 0.16977, 0.15121, 0.220406, 0.204742]"
N#Cc1c(-c2ccco2)nc2cccc(Br)n12,"[-0.436238, 0.239507, -0.016175, 0.125026, 0.149736, -0.188414, -0.201721, 0.053781, -0.133088, -0.454284, 0.324163, -0.196092, -0.026993, -0.200341, 0.173578, -0.023992, -0.034783, 0.153416, 0.149065, 0.122253, 0.151188, 0.123463, 0.146944]"
C=CCN(Cc1ccccc1F)Cn1cc(Cl)cn1,"[-0.349228, -0.028812, -0.030662, -0.197601, -0.055193, -0.039781, -0.116976, -0.117458, -0.073625, -0.235496, 0.249587, -0.153867, 0.030036, 0.152923, -0.143286, 0.037808, -0.100321, -0.082579, -0.31615, 0.132444, 0.130001, 0.091508, 0.086153, 0.065762, 0.070197, 0.086189, 0.106216, 0.103349, 0.109136, 0.138618, 0.085489, 0.082588, 0.144133, 0.138899]"
O=C(Nc1ccc(OC)cc1)C(c1ncccc1N)(C)C,"[-0.576048, 0.514027, -0.444152, 0.189705, -0.141936, -0.231994, 0.263196, -0.214676, -0.1341, -0.203514, -0.148886, 0.074572, 0.104569, -0.330301, 0.033487, -0.13845, -0.174697, 0.216285, -0.636839, -0.36392, -0.374899, 0.311007, 0.122287, 0.123056, 0.096972, 0.098363, 0.110941, 0.131718, 0.12299, 0.077557, 0.115859, 0.120366, 0.286702, 0.320637, 0.118386, 0.11785, 0.110325, 0.121357, 0.104069, 0.108128]"
BrCc1nc2c([nH]c1=O)cc(C(F)(F)F)cc2,"[-0.144391, -0.142237, 0.162732, -0.319441, 0.132716, 0.192014, -0.358577, 0.473712, -0.528307, -0.189377, -0.095581, 0.761122, -0.252109, -0.245152, -0.250584, -0.106274, -0.116183, 0.138681, 0.143683, 0.344858, 0.141579, 0.123391, 0.133725]"
Clc1ncccc1-c1[n+]([O-])onc1-c1c(Cl)nccc1,"[-0.09001, 0.251818, -0.353759, 0.127315, -0.137269, -0.05561, -0.04453, -0.042182, 0.392162, -0.36711, -0.024402, -0.209479, 0.118791, -0.05067, 0.256366, -0.078447, -0.356002, 0.126594, -0.145496, -0.036427, 0.097624, 0.127678, 0.130195, 0.10301, 0.131885, 0.127957]"
CC(C)(C)CC(=O)N(c1cccc(O)c1)S(C)(=O)=O,"[-0.394843, 0.297098, -0.38975, -0.394649, -0.325002, 0.588706, -0.495991, -0.419085, 0.203006, -0.210542, -0.041503, -0.256653, 0.346081, -0.500083, -0.293977, 1.255462, -0.528575, -0.579048, -0.564607, 0.106579, 0.114591, 0.103531, 0.110381, 0.105977, 0.105324, 0.106693, 0.113918, 0.104905, 0.120231, 0.115607, 0.129694, 0.112671, 0.132911, 0.40274, 0.154568, 0.200282, 0.183494, 0.179856]"
s1c2c(nc1NC(=O)/C=C/OC1=CC=C1)cccc2,"[-0.031043, -0.022177, 0.197685, -0.459159, 0.335035, -0.406986, 0.598887, -0.551363, -0.350703, 0.181729, -0.137084, 0.269252, -0.367468, -0.025341, -0.256895, -0.161222, -0.098243, -0.105598, -0.12566, 0.343895, 0.158657, 0.115668, 0.15436, 0.131778, 0.149279, 0.125622, 0.108794, 0.107458, 0.120843]"
CC1CCN(S(=O)(=O)Nc2ccncc2N)CC1,"[-0.365583, 0.082794, -0.184063, -0.011552, -0.327466, 1.225233, -0.559746, -0.543361, -0.551454, 0.1658, -0.202324, 0.061459, -0.331419, -0.027098, 0.171701, -0.65116, -0.009326, -0.183036, 0.104784, 0.103995, 0.103189, 0.048189, 0.075711, 0.093101, 0.078948, 0.064829, 0.327294, 0.139574, 0.08421, 0.101752, 0.317503, 0.276812, 0.084242, 0.062443, 0.09209, 0.081934]"
Cc1noc(C(C)C)c1C(=O)N1CC(C)C(N2CCOCC2)C1,"[-0.380782, 0.257231, -0.306232, -0.061225, 0.202085, 0.066157, -0.355118, -0.356991, -0.279524, 0.513984, -0.577246, -0.160252, -0.043965, 0.019703, -0.360623, 0.079266, -0.234786, -0.078471, 0.045586, -0.29723, 0.044748, -0.080357, -0.08905, 0.132727, 0.140822, 0.142764, 0.08038, 0.11774, 0.107487, 0.109464, 0.111806, 0.112322, 0.113004, 0.081803, 0.075041, 0.064802, 0.108715, 0.10958, 0.105909, 0.056876, 0.082075, 0.048377, 0.076054, 0.048975, 0.074086, 0.048632, 0.084551, 0.059904, 0.07241, 0.066791]"
CC1(C(=O)Nc2ncc[nH]c2=O)Oc2ccc(Cl)cc2NC1=O,"[-0.406232, 0.106604, 0.515022, -0.486114, -0.439232, 0.263272, -0.32321, -0.050946, 0.024958, -0.289885, 0.43851, -0.5413, -0.24179, 0.16447, -0.164619, -0.164732, 0.148777, -0.140879, -0.250932, 0.139706, -0.367248, 0.502236, -0.51636, 0.153426, 0.133516, 0.143454, 0.309147, 0.109876, 0.123284, 0.339966, 0.147437, 0.134056, 0.150735, 0.335029]"
C[C@@H]1C[C@]2(C)CC(=O)O[C@@H]3CCN4CC=C(COC(=O)[C@@]1(C)O2)[C@H]34,"[-0.363147, 0.029436, -0.249843, 0.379346, -0.429625, -0.377388, 0.653226, -0.552352, -0.312094, 0.185296, -0.213623, -0.013637, -0.234956, -0.021901, -0.166564, 0.020247, 0.040199, -0.249956, 0.527579, -0.532769, 0.188768, -0.410517, -0.337889, 0.021323, 0.11265, 0.11394, 0.108615, 0.069183, 0.102888, 0.096299, 0.114637, 0.125727, 0.119854, 0.133433, 0.117303, 0.053513, 0.091097, 0.099305, 0.063803, 0.049209, 0.063053, 0.065001, 0.125371, 0.077651, 0.082336, 0.126108, 0.130071, 0.124065, 0.05573]"
CC(C)=C[C@@H](C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O,"[-0.38127, 0.210988, -0.372505, -0.278354, 0.198436, -0.381363, -0.213855, -0.097592, 0.27226, -0.175566, -0.179902, 0.18449, -0.345628, -0.181463, 0.672626, -0.554878, -0.544299, -0.199498, 0.503015, -0.551578, 0.114339, 0.115976, 0.113443, 0.105916, 0.117676, 0.120101, 0.097077, 0.062397, 0.121078, 0.114186, 0.107206, 0.098966, 0.091869, 0.141941, 0.135073, 0.086183, 0.127017, 0.421893, 0.123599]"
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,"[-0.478106, 0.383209, -0.011444, -0.124208, -0.091377, -0.097091, -0.093764, -0.122521, -0.040137, -0.163088, -0.247183, 0.136245, -0.015288, -0.022211, -0.14988, -0.150483, 0.670146, -0.561455, -0.540289, 0.113305, 0.107096, 0.103041, 0.10829, 0.114629, 0.134482, 0.143701, 0.075326, 0.081281, 0.097777, 0.100772, 0.116275, 0.422948]"
Cc1sc(C(=O)O)c(C(=O)c2cccc(C(F)(F)F)c2)c1C,"[-0.362834, 0.058106, 0.098981, -0.185956, 0.661298, -0.574426, -0.538412, -0.105947, 0.437443, -0.446549, -0.030421, -0.06832, -0.07588, -0.056705, -0.12946, 0.765506, -0.258645, -0.250132, -0.254869, -0.085114, 0.058648, -0.360747, 0.141319, 0.140993, 0.137902, 0.388043, 0.119982, 0.130098, 0.13143, 0.130931, 0.125299, 0.126525, 0.131912]"
S(=O)(=O)(N)c1ccc(OCc2no[n+]([O-])c2C(=O)N)cc1,"[1.234495, -0.605513, -0.608074, -0.809016, -0.156954, -0.040736, -0.233556, 0.287574, -0.219759, 0.015769, 0.167532, -0.20754, -0.021901, 0.425909, -0.363328, -0.147972, 0.604013, -0.555191, -0.667924, -0.1979, -0.049452, 0.352118, 0.358673, 0.126847, 0.134877, 0.106575, 0.106199, 0.366242, 0.334852, 0.142644, 0.120498]"
Clc1c(F)c(C#N)c(F)c2c1=C(C(=O)C)C1=NCCN1C=2N,"[-0.024621, -0.069164, 0.253463, -0.112562, -0.226472, 0.303146, -0.448941, 0.306093, -0.123466, -0.257996, 0.09455, -0.257692, 0.54468, -0.485423, -0.48581, 0.319235, -0.472649, 0.012462, -0.049345, -0.127748, 0.438869, -0.636828, 0.137447, 0.152841, 0.14586, 0.081476, 0.082324, 0.092673, 0.09727, 0.3591, 0.35723]"
CCOC(=O)c1oc2cc(O)cc(C)c2c(=O)c1-c1csc(C)n1,"[-0.373488, 0.131522, -0.28865, 0.553451, -0.499826, 0.13264, -0.154728, 0.280273, -0.351868, 0.374484, -0.487988, -0.340704, 0.225258, -0.375662, -0.234485, 0.416775, -0.461549, -0.184836, 0.199652, -0.255196, 0.024283, 0.26653, -0.395759, -0.376664, 0.116578, 0.120241, 0.118603, 0.064452, 0.072275, 0.169591, 0.407369, 0.136688, 0.129407, 0.129839, 0.114205, 0.169599, 0.140166, 0.141644, 0.14588]"
S(Cc1nc2n(CC3OCCCC3)nnc2c(N)n1)C,"[-0.078286, -0.247622, 0.438796, -0.466188, 0.251657, 0.054319, -0.127276, 0.179797, -0.307357, 0.073283, -0.164927, -0.109773, -0.195756, -0.121636, -0.223656, -0.097146, 0.464046, -0.623165, -0.542889, -0.352039, 0.138984, 0.131179, 0.111127, 0.107794, 0.050228, 0.030539, 0.065377, 0.070457, 0.074712, 0.073463, 0.072616, 0.088879, 0.07984, 0.350934, 0.351537, 0.126616, 0.145804, 0.125731]"
O=S(=O)(NCC=Cc1ccccc1)c1ccccc1,"[-0.566924, 1.161876, -0.58909, -0.552438, 0.044193, -0.125632, -0.15589, 0.105002, -0.151471, -0.097076, -0.10902, -0.094384, -0.146652, -0.112104, -0.084604, -0.088641, -0.072868, -0.087505, -0.082585, 0.311782, 0.089058, 0.082804, 0.10373, 0.108683, 0.107624, 0.10327, 0.102395, 0.104554, 0.107362, 0.12139, 0.115489, 0.111149, 0.114658, 0.121868]"
Cc1nn(C(CC#N)c2ccccc2)c(C)c1Br,"[-0.37766, 0.217299, -0.371994, 0.065671, 0.081051, -0.22124, 0.339542, -0.462558, 0.039549, -0.138847, -0.084279, -0.104257, -0.085791, -0.139904, 0.139589, -0.385298, -0.153402, -0.072097, 0.136801, 0.127856, 0.126615, 0.096614, 0.151434, 0.137079, 0.107246, 0.109998, 0.107097, 0.107398, 0.103015, 0.127247, 0.139522, 0.136706]"
S(=O)(=O)(c1nn(C(=O)N(CC)CC)cn1)C(C(=O)OC)C1CC1,"[1.057356, -0.557079, -0.530617, 0.126903, -0.232689, 0.031242, 0.548888, -0.569408, -0.172535, 0.028462, -0.357783, 0.024034, -0.357682, 0.157495, -0.382385, -0.287294, 0.607228, -0.494868, -0.247331, -0.128586, -0.009467, -0.229631, -0.23203, 0.079256, 0.087455, 0.119556, 0.110572, 0.116247, 0.080397, 0.074066, 0.12134, 0.108634, 0.11015, 0.145866, 0.147214, 0.105678, 0.110787, 0.11707, 0.091334, 0.120015, 0.12445, 0.120773, 0.116919]"
Nc1c(O)cc(Br)cc1Br,"[-0.638873, 0.121562, 0.24318, -0.478498, -0.258811, 0.123208, -0.133071, -0.213333, 0.027558, -0.098226, 0.31201, 0.312186, 0.392474, 0.150011, 0.138622]"
CC(C(=O)N(C)Cc1ccc2c(c1)OCO2)C(N)c1ccccc1,"[-0.339059, -0.116504, 0.480045, -0.553165, -0.143237, -0.220041, -0.064672, 0.073697, -0.154747, -0.194669, 0.148595, 0.159481, -0.260124, -0.259591, 0.224677, -0.260511, 0.150626, -0.713408, 0.063169, -0.142794, -0.09359, -0.109637, -0.094683, -0.142767, 0.111385, 0.105987, 0.115057, 0.071668, 0.095076, 0.11349, 0.110929, 0.09553, 0.080335, 0.115203, 0.135368, 0.133824, 0.074176, 0.074076, 0.055931, 0.276382, 0.286105, 0.104181, 0.102057, 0.100817, 0.101455, 0.103878]"
O=C1N(c2c(OC)cccc2)C(=O)C2C1(C)C1C=CC2C1,"[-0.48436, 0.494148, -0.254355, 0.091449, 0.187829, -0.219953, -0.128592, -0.212864, -0.073517, -0.119321, -0.146444, 0.520205, -0.488541, -0.192406, 0.033107, -0.36937, -0.011315, -0.137152, -0.144668, 0.023606, -0.201635, 0.09833, 0.08888, 0.10815, 0.129004, 0.108368, 0.110098, 0.127161, 0.119604, 0.117101, 0.121032, 0.121192, 0.084316, 0.115297, 0.118849, 0.081726, 0.097627, 0.087414]"
COc1ccc(OC)c(C2NC(=O)C3CCCCN23)c1,"[-0.129122, -0.223484, 0.237711, -0.19718, -0.211975, 0.190136, -0.214919, -0.127852, -0.064658, 0.222885, -0.45526, 0.531546, -0.583144, 0.009703, -0.160709, -0.117915, -0.140106, -0.018976, -0.262916, -0.256062, 0.09344, 0.096105, 0.10816, 0.132454, 0.118265, 0.094246, 0.093598, 0.107807, 0.041764, 0.326595, 0.071301, 0.079522, 0.089778, 0.069335, 0.070116, 0.075163, 0.077178, 0.066042, 0.047896, 0.11353]"
Cc1cc(C)c2c(=O)[nH]c(C3CCCN(S(C)(=O)=O)C3)cc2c1,"[-0.380837, 0.191422, -0.249824, 0.181153, -0.378262, -0.179052, 0.532081, -0.568886, -0.396758, 0.23458, -0.04289, -0.146986, -0.143683, -0.016555, -0.324001, 1.19364, -0.530852, -0.588602, -0.585237, -0.033525, -0.324296, 0.137472, -0.243216, 0.123616, 0.124309, 0.119556, 0.115703, 0.109963, 0.126688, 0.127045, 0.325276, 0.081279, 0.077344, 0.081907, 0.088239, 0.073901, 0.070454, 0.091513, 0.179191, 0.186452, 0.174499, 0.082848, 0.060237, 0.128149, 0.114947]"
O=C(NCCC1CCCO1)c1cc(-c2ccncc2)nc2ccccc12,"[-0.55719, 0.524994, -0.410794, 0.038419, -0.23741, 0.210867, -0.190092, -0.152557, 0.071651, -0.338133, -0.020196, -0.211482, 0.236409, 0.077884, -0.172306, 0.09526, -0.35054, 0.100688, -0.187058, -0.397089, 0.208181, -0.159597, -0.077435, -0.089931, -0.128491, 0.008217, 0.307668, 0.069285, 0.08055, 0.088658, 0.091837, 0.03443, 0.087354, 0.082052, 0.078822, 0.078703, 0.037932, 0.057039, 0.133415, 0.122064, 0.089671, 0.086698, 0.127577, 0.121241, 0.111401, 0.111417, 0.109917]"
Clc1nc(Cl)c2cc(I)cn2n1,"[-0.074363, 0.405207, -0.441589, 0.298773, -0.039737, 0.000665, -0.226783, 0.004185, -0.031444, -0.108824, 0.2395, -0.339726, 0.156039, 0.158098]"
P(=O)(N1C(C)(C)C1)(N1C(C)(C)C1)Nc1ccccc1,"[1.26432, -0.775282, -0.49418, 0.345933, -0.400587, -0.403476, -0.146486, -0.493265, 0.348227, -0.411953, -0.412361, -0.152047, -0.620568, 0.28251, -0.194981, -0.081893, -0.138358, -0.08099, -0.210085, 0.121112, 0.123216, 0.114759, 0.119425, 0.129357, 0.12094, 0.110732, 0.109112, 0.123774, 0.119049, 0.119652, 0.130463, 0.122849, 0.128564, 0.111964, 0.121925, 0.310549, 0.11101, 0.102531, 0.102699, 0.103101, 0.118737]"
CC(C)c1nc2scc(-c3cccs3)n2c1N,"[-0.354608, 0.096026, -0.352507, 0.065682, -0.467619, 0.211935, 0.069431, -0.27839, 0.157382, -0.035967, -0.153419, -0.113053, -0.187179, 0.082297, -0.125939, 0.193527, -0.681432, 0.102696, 0.100705, 0.107292, 0.050267, 0.107485, 0.101409, 0.099395, 0.176586, 0.137963, 0.128984, 0.154369, 0.301292, 0.305391]"
Cc1n[nH]c2ncc(NC(=O)C#Cc3ccc4c(c3)OCO4)cc12,"[-0.377889, 0.205721, -0.305821, -0.192213, 0.2844, -0.383718, 0.040746, 0.171636, -0.415198, 0.610876, -0.537582, -0.265363, -0.016666, 0.102176, -0.123999, -0.196191, 0.176799, 0.156707, -0.223301, -0.246191, 0.220181, -0.244416, -0.1594, -0.116061, 0.126538, 0.132992, 0.124636, 0.323559, 0.107562, 0.309948, 0.118843, 0.143987, 0.152052, 0.082153, 0.08177, 0.130727]"
CN(Cc1cnn(C)c1)C(CC(=O)O)C(F)(F)F,"[-0.229163, -0.139079, -0.044046, -0.032222, -0.079571, -0.3545, 0.221423, -0.253369, -0.147054, -0.072687, -0.324297, 0.713838, -0.564044, -0.555619, 0.724683, -0.242826, -0.256125, -0.244947, 0.103431, 0.106929, 0.084782, 0.069473, 0.08391, 0.124243, 0.117664, 0.124039, 0.129801, 0.125576, 0.105047, 0.129138, 0.14715, 0.428424]"
O=S(=O)(C=Cc1ccccc1)Oc1ccccc1F,"[-0.561974, 1.248214, -0.568897, -0.327589, 0.022765, 0.079871, -0.130756, -0.090412, -0.086954, -0.093352, -0.130508, -0.365341, 0.16409, -0.189141, -0.09802, -0.085716, -0.215193, 0.200916, -0.138669, 0.173013, 0.124117, 0.114328, 0.111333, 0.109802, 0.112043, 0.116899, 0.140543, 0.112078, 0.112336, 0.140173]"
O=C(O)c1cccc2c1Oc1c(cccc1C(=O)O)S2,"[-0.558762, 0.681187, -0.541258, -0.14854, -0.090421, -0.101035, -0.104481, -0.043228, 0.214619, -0.195994, 0.216662, -0.047984, -0.10092, -0.104235, -0.087659, -0.145911, 0.679694, -0.558302, -0.542322, -0.009093, 0.42749, 0.122751, 0.118916, 0.126234, 0.124595, 0.119351, 0.119512, 0.429132]"
Cc1onc(-c2ccccc2)c1C(C(=O)O)N1CCOCC1,"[-0.404821, 0.2839, -0.081878, -0.27543, 0.12787, 0.048237, -0.124887, -0.085547, -0.09323, -0.089825, -0.127602, -0.175936, -0.023762, 0.641916, -0.554272, -0.507993, -0.213427, -0.082027, 0.0489, -0.307945, 0.050603, -0.068124, 0.143177, 0.141759, 0.140353, 0.113419, 0.108804, 0.10688, 0.110104, 0.115419, 0.068401, 0.420938, 0.073911, 0.09644, 0.070438, 0.043283, 0.075428, 0.04891, 0.062649, 0.074968]"
CC(C)(C)OC(=O)N1CCC(Sc2cccnc2)CC1,"[-0.436991, 0.451216, -0.43523, -0.421016, -0.355658, 0.664641, -0.602434, -0.251266, -0.00443, -0.187374, 0.04514, -0.169544, 0.022375, -0.079701, -0.137744, 0.085653, -0.332111, 0.052966, -0.184728, -0.001704, 0.122584, 0.128528, 0.124586, 0.119426, 0.122979, 0.126961, 0.120257, 0.119728, 0.12145, 0.091645, 0.065302, 0.090106, 0.088961, 0.076883, 0.118131, 0.122194, 0.088733, 0.091941, 0.100187, 0.095136, 0.064961, 0.077262]"
O=C(c1cccnc1)N1c2ccccc2S(=O)c2ccccc21,"[-0.49998, 0.502919, -0.087998, -0.049132, -0.131063, 0.097625, -0.331102, 0.079279, -0.222165, 0.172091, -0.152771, -0.072144, -0.098226, -0.088272, -0.119923, 0.53975, -0.56927, -0.120151, -0.081965, -0.096376, -0.065376, -0.153645, 0.1502, 0.114822, 0.123704, 0.093244, 0.098281, 0.137493, 0.114065, 0.115152, 0.124182, 0.125156, 0.116404, 0.112813, 0.122376]"
Oc1ccc(Cl)cc1C(C#Cc1ccccc1)N1CCOCC1,"[-0.49007, 0.274279, -0.226906, -0.133064, 0.13047, -0.153091, -0.174099, -0.033251, 0.127829, -0.116839, -0.134731, 0.135217, -0.130076, -0.097432, -0.096769, -0.094346, -0.133427, -0.219698, -0.079612, 0.046599, -0.302073, 0.045899, -0.07797, 0.402207, 0.129995, 0.127709, 0.126205, 0.070654, 0.113618, 0.108473, 0.105481, 0.105484, 0.114982, 0.081194, 0.05927, 0.051187, 0.074247, 0.050563, 0.075391, 0.078644, 0.057856]"
N#CCn1nc2c(S(=O)(=O)N3CCCCC3)cccn2c1=O,"[-0.426505, 0.305127, -0.063962, -0.027918, -0.371849, 0.286717, -0.181726, 1.113213, -0.559774, -0.561976, -0.309258, -0.002334, -0.142272, -0.120106, -0.146441, -0.014157, -0.012041, -0.16928, 0.084459, -0.123418, 0.52316, -0.530992, 0.147296, 0.154557, 0.062638, 0.071543, 0.074818, 0.090465, 0.069298, 0.068054, 0.08282, 0.079203, 0.089083, 0.066844, 0.127425, 0.138932, 0.128356]"
CCOc1ccc(C2CCC(C(C)=O)C(=O)C2)cc1,"[-0.366026, 0.115391, -0.255596, 0.256461, -0.243076, -0.121498, 0.04389, 0.010399, -0.157137, -0.121396, -0.237087, 0.552996, -0.479292, -0.497516, 0.506864, -0.476315, -0.299832, -0.132216, -0.218282, 0.116598, 0.113244, 0.115668, 0.058464, 0.056781, 0.114439, 0.105588, 0.059657, 0.081953, 0.077712, 0.090117, 0.078222, 0.125313, 0.142323, 0.141445, 0.160152, 0.121225, 0.124708, 0.106167, 0.129488]"
CC(C#N)Cn1cc(I)cn1,"[-0.358507, 0.029797, 0.299194, -0.462909, -0.08728, 0.178828, -0.119681, -0.072555, -0.059176, -0.031937, -0.309236, 0.122636, 0.129768, 0.122452, 0.111643, 0.109501, 0.112283, 0.147371, 0.137809]"
CCn1c(-c2ccccc2OC)c(Cl)nc(Cl)c1=O,"[-0.349055, 0.02701, -0.052529, 0.093602, -0.094053, -0.095097, -0.13409, -0.052172, -0.23629, 0.229458, -0.202152, -0.125027, 0.152898, -0.098341, -0.322803, 0.172325, -0.078542, 0.38856, -0.529072, 0.107006, 0.123582, 0.122748, 0.098074, 0.084631, 0.111775, 0.110296, 0.109841, 0.125582, 0.113138, 0.098607, 0.100091]"
CCOC(=O)C(CC(F)(F)F)=C(N)C(F)(F)F,"[-0.371951, 0.125216, -0.285616, 0.552573, -0.536058, -0.196315, -0.347378, 0.78945, -0.264743, -0.261577, -0.244644, 0.114259, -0.58459, 0.736094, -0.247525, -0.227239, -0.229848, 0.117585, 0.112448, 0.117476, 0.066934, 0.065174, 0.154411, 0.14269, 0.354775, 0.348399]"
O[C@@H]1C([C@H](O)C)=C[C@@H](n2c3c(nc2)c(N)ncc3)[C@@H]1O,"[-0.560711, 0.1596, -0.035426, 0.270858, -0.555114, -0.414804, -0.178246, 0.064069, -0.083171, 0.136581, -0.019485, -0.422835, 0.121628, 0.411734, -0.654127, -0.490652, 0.106179, -0.29657, 0.14978, -0.551294, 0.362342, 0.042446, 0.038892, 0.396914, 0.120282, 0.123146, 0.122996, 0.130985, 0.08939, 0.108566, 0.34201, 0.337448, 0.081305, 0.125936, 0.05453, 0.364818]"
Cn1nc(-c2cc(C(C)(C)O)nc(N)c2C#N)c2c(Cl)cccc12,"[-0.247372, 0.161214, -0.313606, 0.107466, 0.102126, -0.253259, 0.2329, 0.375062, -0.429152, -0.429321, -0.576852, -0.448282, 0.441117, -0.650937, -0.179781, 0.289627, -0.455121, -0.134101, 0.145132, -0.097857, -0.190214, -0.061189, -0.186469, 0.108275, 0.120179, 0.119143, 0.138879, 0.135413, 0.121589, 0.121328, 0.124611, 0.123905, 0.121932, 0.121929, 0.381841, 0.349271, 0.339834, 0.131985, 0.113621, 0.125131]"
N#CCCCn1nc(Br)nc1Br,"[-0.477618, 0.331862, -0.153048, -0.144846, -0.044266, 0.117435, -0.35242, 0.313552, -0.035896, -0.462193, 0.248136, -0.008376, 0.133035, 0.131292, 0.106237, 0.09282, 0.112411, 0.091883]"
O=C(C1CCCCn2nnnc21)N1CCC2(CC1)NCCNC2=O,"[-0.543021, 0.48392, -0.161945, -0.134758, -0.12733, -0.150975, -0.038411, 0.080411, -0.174554, -0.093863, -0.299697, 0.234948, -0.182159, -0.013668, -0.206933, 0.149723, -0.204766, -0.01173, -0.466845, -0.010112, -0.005703, -0.410007, 0.487499, -0.574494, 0.110967, 0.095161, 0.089088, 0.072397, 0.082146, 0.090924, 0.09168, 0.103865, 0.092115, 0.063276, 0.075482, 0.100411, 0.105426, 0.096613, 0.098532, 0.078544, 0.084181, 0.245396, 0.080058, 0.074094, 0.074721, 0.057456, 0.311937]"
O([C@@H](C(=C)C)CC(=C)C)C[n+]1c(C=NO)n(C)cc1,"[-0.287534, 0.158325, 0.135169, -0.383017, -0.381506, -0.229399, 0.22102, -0.42882, -0.384251, 0.139623, -0.059318, 0.206909, -0.066037, -0.049308, -0.336783, 0.088274, -0.235352, -0.075742, -0.045144, 0.04883, 0.13239, 0.140666, 0.12561, 0.123557, 0.105843, 0.102446, 0.103535, 0.13786, 0.139637, 0.119715, 0.124656, 0.114217, 0.109937, 0.091526, 0.139309, 0.402411, 0.128385, 0.135177, 0.148126, 0.173829, 0.165226]"
Cc1nnc(Sc2c(F)cc(C(=O)O)cc2F)o1,"[-0.435767, 0.440519, -0.313324, -0.297914, 0.284306, 0.057686, -0.175809, 0.297223, -0.130023, -0.232046, 0.007144, 0.64315, -0.540493, -0.538809, -0.233193, 0.300111, -0.134674, -0.228412, 0.162563, 0.158021, 0.158027, 0.161081, 0.430441, 0.160193]"
CC(C)(C)C(=O)Nc1ncc(F)c(C#N)c1I,"[-0.372193, 0.15034, -0.380576, -0.370459, 0.528944, -0.537299, -0.480409, 0.345662, -0.304163, -0.01187, 0.247217, -0.118245, -0.038195, 0.285585, -0.388255, -0.063192, 0.028358, 0.11974, 0.117886, 0.112431, 0.123793, 0.110621, 0.110183, 0.113942, 0.116544, 0.10909, 0.311373, 0.133149]"
CCc1cc(Br)c(OC(C)=O)c(C(=O)O)c1,"[-0.320594, -0.12023, 0.115081, -0.153025, 0.015673, -0.086101, 0.222469, -0.316577, 0.712274, -0.500307, -0.528559, -0.152159, 0.661647, -0.534302, -0.54212, -0.125346, 0.1044, 0.104908, 0.103517, 0.085912, 0.084197, 0.129837, 0.174853, 0.161535, 0.158095, 0.424251, 0.120671]"
O=C(O)CCSc1nc2c(=O)[nH][nH]c(=O)c2n1Cc1ccccc1,"[-0.554151, 0.699768, -0.541025, -0.299816, -0.102123, -0.03237, 0.228481, -0.390729, 0.036044, 0.480881, -0.5294, -0.29675, -0.272674, 0.471967, -0.547065, -0.0528, 0.003284, -0.074099, 0.070854, -0.138871, -0.085486, -0.099704, -0.089075, -0.156196, 0.371898, 0.124621, 0.130586, 0.112154, 0.135637, 0.322917, 0.312654, 0.100899, 0.122355, 0.107288, 0.107609, 0.106731, 0.107948, 0.107758]"
CN1CC2c3sc(Br)cc3CN(C)C2C1,"[-0.23013, -0.172453, -0.059666, -0.047554, -0.047892, 0.046889, 0.003035, -0.070351, -0.213999, 0.030935, -0.046574, -0.19663, -0.228842, 0.072734, -0.084763, 0.096975, 0.073321, 0.100411, 0.061613, 0.067898, 0.084129, 0.147268, 0.061278, 0.082787, 0.103855, 0.104686, 0.078046, 0.039527, 0.07847, 0.064996]"
O=C(O)c1cn(C2(C(=O)O)OC(CO)C(O)C(O)C2O)nn1,"[-0.533109, 0.634401, -0.521918, -0.062725, -0.017434, 0.072774, 0.16299, 0.599666, -0.497818, -0.50652, -0.309135, 0.073529, 0.074509, -0.537099, 0.121323, -0.543464, 0.11936, -0.554145, 0.114496, -0.51729, -0.087699, -0.223338, 0.41345, 0.161526, 0.438463, 0.069264, 0.061015, 0.07863, 0.343262, 0.08017, 0.370018, 0.062028, 0.400491, 0.068886, 0.391442]"
CCC(NC(=O)CC(O)c1ccc(Cl)cc1)c1c(C)nn(C)c1C,"[-0.319508, -0.131289, 0.17143, -0.454368, 0.583581, -0.593378, -0.313532, 0.231809, -0.569128, 0.015904, -0.114395, -0.139999, 0.153541, -0.140781, -0.161605, -0.121012, -0.212509, 0.196485, -0.373027, -0.400564, 0.152661, -0.243381, 0.120445, -0.376503, 0.100964, 0.10393, 0.099248, 0.078179, 0.078863, 0.053036, 0.290768, 0.108523, 0.137377, 0.044545, 0.385023, 0.117348, 0.124718, 0.123747, 0.105711, 0.120447, 0.130251, 0.11514, 0.127344, 0.104316, 0.110256, 0.130898, 0.127546, 0.120943]"
O=c1n2ncn(Cc3ccccc3)c2nc2c1cccc2,"[-0.503751, 0.480732, -0.046462, -0.267436, 0.116386, -0.096722, -0.05563, 0.064558, -0.1389, -0.085309, -0.097278, -0.091017, -0.154615, 0.381333, -0.511095, 0.249382, -0.160563, -0.073148, -0.121055, -0.061501, -0.179478, 0.146841, 0.106187, 0.105081, 0.107313, 0.10759, 0.104334, 0.107126, 0.107605, 0.115242, 0.11, 0.108479, 0.12577]"
CC1(C)COCC2(CCCNC2)N1Cc1ccccc1,"[-0.404611, 0.26831, -0.420451, -0.012059, -0.271357, -0.004423, 0.163175, -0.196173, -0.140499, 0.017832, -0.425882, -0.061394, -0.273502, -0.066858, 0.09241, -0.161504, -0.095411, -0.122368, -0.098202, -0.138635, 0.115701, 0.115804, 0.110501, 0.111034, 0.115511, 0.115367, 0.080325, 0.055202, 0.068532, 0.052619, 0.082126, 0.078902, 0.074287, 0.077673, 0.059455, 0.032731, 0.249396, 0.049077, 0.072174, 0.072725, 0.067657, 0.104859, 0.09714, 0.100803, 0.100845, 0.091156]"
C[S@](=O)(=NS(=O)(=O)c1ccc(Cl)s1)c1ccccc1,"[-0.51982, 1.123104, -0.567729, -0.780193, 1.239337, -0.58461, -0.610037, -0.192565, -0.075638, -0.182891, 0.059565, -0.048428, 0.136278, -0.088673, -0.077051, -0.084742, -0.060523, -0.080985, -0.080553, 0.20246, 0.182397, 0.187668, 0.148575, 0.157747, 0.129237, 0.120563, 0.115479, 0.115574, 0.116454]"
CNC1CCN(c2cnn(CCOC)c2)C(C)C1,"[-0.177458, -0.43462, 0.168423, -0.219239, -0.015952, -0.199621, 0.08815, -0.138347, -0.336888, 0.185996, -0.102836, 0.036703, -0.255457, -0.131908, -0.238101, 0.174572, -0.389237, -0.243284, 0.092986, 0.064276, 0.090789, 0.239503, 0.046176, 0.074352, 0.087719, 0.065142, 0.078259, 0.122555, 0.097835, 0.098714, 0.066551, 0.061385, 0.080236, 0.100931, 0.082239, 0.134179, 0.037377, 0.108097, 0.111402, 0.107924, 0.088464, 0.092012]"
CNC1CCCc2c1nnc1cc(CC(C)C)nn21,"[-0.175508, -0.436292, 0.112356, -0.193755, -0.113445, -0.190355, 0.150424, 0.038023, -0.188688, -0.253714, 0.235711, -0.364479, 0.244505, -0.22504, 0.140285, -0.370436, -0.368174, -0.373272, 0.1213, 0.096623, 0.095353, 0.070025, 0.251466, 0.068413, 0.090999, 0.089582, 0.084377, 0.087808, 0.107881, 0.116884, 0.173779, 0.105933, 0.102121, 0.04359, 0.103069, 0.106562, 0.105106, 0.107037, 0.097181, 0.106764]"
O=C1O[C@@H](c2cc(OC)ccc2)C[C@]23OO[C@](C)(C=C12)[C@@H](C)O3,"[-0.526419, 0.608924, -0.298655, 0.188885, 0.065097, -0.26966, 0.270124, -0.217218, -0.13022, -0.25189, -0.05632, -0.179551, -0.313084, 0.403803, -0.210253, -0.159839, 0.233173, -0.404788, -0.102416, -0.196164, 0.180845, -0.398838, -0.351904, 0.063928, 0.133827, 0.095786, 0.095153, 0.108702, 0.11977, 0.105189, 0.112537, 0.14327, 0.142724, 0.139951, 0.137388, 0.144296, 0.145073, 0.057571, 0.120214, 0.121361, 0.129624]"
SC[C@H](C(=O)N1[C@H](Cc2ccc(OC)cc2)C(=NO)CC1)C,"[-0.255452, -0.119624, -0.043693, 0.477117, -0.562852, -0.196619, 0.081699, -0.221603, 0.076144, -0.119859, -0.241504, 0.255379, -0.223229, -0.126416, -0.216268, -0.121527, 0.176283, -0.200963, -0.391659, -0.204453, -0.009563, -0.347176, 0.142689, 0.118757, 0.104011, 0.071856, 0.074664, 0.092535, 0.100916, 0.101755, 0.113689, 0.091964, 0.10549, 0.093563, 0.125792, 0.109023, 0.38266, 0.115094, 0.112202, 0.077217, 0.068344, 0.106663, 0.107274, 0.11968]"
CN1CCC(C#N)(c2c(F)cccc2Cl)CC1,"[-0.227616, -0.187969, -0.030707, -0.212661, 0.131848, 0.262204, -0.453657, -0.131842, 0.267566, -0.135661, -0.228445, -0.037685, -0.186787, 0.133443, -0.080579, -0.200469, -0.02215, 0.075186, 0.099594, 0.096999, 0.085508, 0.047036, 0.099553, 0.100611, 0.147282, 0.122003, 0.127693, 0.108661, 0.105398, 0.074776, 0.050867]"
c1ccc(C(c2ccccc2)N2CC3(CCNC3)C2)cc1,"[-0.122851, -0.097501, -0.157879, 0.063015, 0.035766, 0.066291, -0.138983, -0.102276, -0.119185, -0.101636, -0.159722, -0.227972, -0.098021, 0.122099, -0.199496, 0.017063, -0.471585, -0.042764, -0.100261, -0.137429, -0.100948, 0.108122, 0.107512, 0.110014, 0.045781, 0.102124, 0.108202, 0.107059, 0.108127, 0.11092, 0.074496, 0.070224, 0.081194, 0.079912, 0.048055, 0.068403, 0.252164, 0.058849, 0.077286, 0.068101, 0.074195, 0.105392, 0.108143]"
N[C@@H]1CCN(c2cc3c(cc2F)c(=O)n(N)c(=O)n3C2CC2)C1,"[-0.724648, 0.220749, -0.201181, -0.007815, -0.086795, 0.11996, -0.319638, 0.197452, -0.173145, -0.197271, 0.17696, -0.148942, 0.4611, -0.542288, -0.092618, -0.52546, 0.550612, -0.561627, -0.188238, 0.108461, -0.234441, -0.254943, -0.083304, 0.294876, 0.287379, 0.01995, 0.092468, 0.094041, 0.075791, 0.065563, 0.109505, 0.146262, 0.297784, 0.293235, 0.075582, 0.133856, 0.123246, 0.127129, 0.118511, 0.077759, 0.074125]"
S1[C@]2(c3ccccc3)N(C(=O)c3c2cccc3)[C@@H](C(=O)N)C1,"[-0.147529, 0.147581, 0.032524, -0.141619, -0.086786, -0.100918, -0.091213, -0.130818, -0.260702, 0.496443, -0.504325, -0.09148, 0.021471, -0.122768, -0.059799, -0.101386, -0.070402, 0.02818, 0.593573, -0.55598, -0.704114, -0.173257, 0.106853, 0.108548, 0.105212, 0.107495, 0.104851, 0.115459, 0.108457, 0.112449, 0.117199, 0.092183, 0.356757, 0.347387, 0.1251, 0.115371]"
COc1ccc(S(=O)(=O)NC(CC(=O)O)C(C)C)cc1,"[-0.136596, -0.208398, 0.292868, -0.233688, -0.046844, -0.154565, 1.169002, -0.610731, -0.6041, -0.597589, 0.175882, -0.359604, 0.719117, -0.58835, -0.563595, 0.072891, -0.366065, -0.362982, -0.05451, -0.207741, 0.107092, 0.118, 0.106407, 0.141021, 0.12658, 0.32261, 0.046839, 0.147776, 0.134219, 0.4301, 0.057953, 0.117766, 0.110208, 0.10687, 0.107107, 0.101661, 0.112398, 0.12724, 0.143754]"
COC(=O)c1c(Cl)cccc1Oc1cc(OC)nc(OC)n1,"[-0.126791, -0.231891, 0.599568, -0.515589, -0.208099, 0.156672, -0.102766, -0.169486, -0.038419, -0.191676, 0.268283, -0.247847, 0.489321, -0.468186, 0.488068, -0.209749, -0.123292, -0.585416, 0.595754, -0.225345, -0.115958, -0.568926, 0.114047, 0.107485, 0.109826, 0.1318, 0.116651, 0.141147, 0.177701, 0.103481, 0.104732, 0.107858, 0.105541, 0.104081, 0.107421]"
S=c1n(-c2c(OC)cccc2)c(-c2c(O)cccc2)n[nH]1,"[-0.580373, 0.330251, -0.12151, 0.077221, 0.194457, -0.195035, -0.120811, -0.234028, -0.066428, -0.129634, -0.119269, 0.276616, -0.10988, 0.306166, -0.473134, -0.251921, -0.05325, -0.136708, -0.075743, -0.305305, -0.169952, 0.108508, 0.098828, 0.094503, 0.123267, 0.108139, 0.108667, 0.123286, 0.401001, 0.132146, 0.108222, 0.107203, 0.111645, 0.332856]"
O=C(O)CC1Nc2cc(Cl)cc(Cl)c2NC1=O,"[-0.556117, 0.714968, -0.549431, -0.33786, 0.065813, -0.398142, 0.189849, -0.276074, 0.175308, -0.127402, -0.267512, 0.083172, -0.091518, 0.065138, -0.381225, 0.533381, -0.535129, 0.427009, 0.143932, 0.149154, 0.076786, 0.292148, 0.146531, 0.146853, 0.310368]"
O=C(N1CCCC1)N1CC2(CCN(Cc3ccoc3)C2)C1,"[-0.596891, 0.570212, -0.238578, -0.00755, -0.138572, -0.136846, -0.010218, -0.263023, -0.086801, 0.117654, -0.198587, -0.023105, -0.211744, -0.051913, 0.010364, -0.252187, 0.021139, -0.132718, -0.055009, -0.088288, -0.065909, 0.082751, 0.054848, 0.075041, 0.074881, 0.075256, 0.075442, 0.074871, 0.053674, 0.077704, 0.071356, 0.08497, 0.080883, 0.064941, 0.056767, 0.060611, 0.078293, 0.144733, 0.115253, 0.119888, 0.085755, 0.06859, 0.083893, 0.078171]"
Cc1cc(C)n(-c2cc(-n3nc(C)cc3C)ncn2)n1,"[-0.384817, 0.278602, -0.368009, 0.211177, -0.392761, 0.030162, 0.371307, -0.335086, 0.369979, 0.030619, -0.373815, 0.275198, -0.381037, -0.371075, 0.210777, -0.390378, -0.422114, 0.292896, -0.422655, -0.374057, 0.127171, 0.133642, 0.128727, 0.155525, 0.143374, 0.13362, 0.130752, 0.149002, 0.127058, 0.127935, 0.132215, 0.158598, 0.143245, 0.129289, 0.132048, 0.092886]"
O=C(O)c1nnsc1SCc1ccccc1,"[-0.541222, 0.642861, -0.525742, -0.029938, -0.083732, -0.164457, 0.204087, -0.03344, -0.01739, -0.18262, 0.096329, -0.147063, -0.089274, -0.102832, -0.091481, -0.151923, 0.428167, 0.122635, 0.137841, 0.106861, 0.103606, 0.104647, 0.106321, 0.10776]"
CN1CC(C2CC2)c2sc(Br)cc21,"[-0.223041, -0.148017, -0.051882, 0.011228, -0.035776, -0.240232, -0.242242, -0.132926, 0.050573, 0.007646, -0.071963, -0.244618, 0.130242, 0.081527, 0.10515, 0.109181, 0.071343, 0.078275, 0.071656, 0.079598, 0.110594, 0.110335, 0.111433, 0.109966, 0.151948]"
COCc1ccc(C(=O)N2CCC(C)(O)C(C)C2)s1,"[-0.139371, -0.240353, 0.03951, -7e-06, -0.168689, -0.139994, -0.105086, 0.490959, -0.558471, -0.175185, -0.011761, -0.2494, 0.364965, -0.43764, -0.605061, -0.020149, -0.346605, -0.051259, 0.049977, 0.081067, 0.082174, 0.103095, 0.066198, 0.0665, 0.132155, 0.134937, 0.068407, 0.092768, 0.094261, 0.100291, 0.12031, 0.119925, 0.120313, 0.384156, 0.075584, 0.110383, 0.109359, 0.106746, 0.061306, 0.073686]"
CC1CCC(CNC(=O)c2n[nH]c3ccccc23)=[N+]1C,"[-0.392876, 0.150555, -0.169658, -0.224649, 0.276043, -0.07604, -0.39441, 0.544181, -0.524861, -0.015131, -0.241473, -0.151491, 0.157905, -0.178492, -0.074384, -0.104831, -0.104223, -0.059282, 0.057437, -0.251595, 0.131743, 0.123269, 0.146032, 0.072434, 0.094676, 0.115584, 0.129054, 0.146554, 0.107427, 0.153113, 0.322758, 0.321593, 0.132866, 0.116146, 0.114529, 0.117371, 0.135749, 0.148897, 0.147477]"
O=C(ON=C(N)c1nonc1N)c1ccc(C)cc1,"[-0.496166, 0.561197, -0.162216, -0.269495, 0.363815, -0.656437, -0.022259, -0.152293, 0.070306, -0.338482, 0.345377, -0.643675, -0.084503, -0.078231, -0.161726, 0.177786, -0.381216, -0.15926, -0.084844, 0.336544, 0.33406, 0.327927, 0.363469, 0.098411, 0.114656, 0.123911, 0.124168, 0.119969, 0.113205, 0.116002]"
Cc1noc(C)c1C(C)NS(=O)(=O)c1cccc(-n2cnnn2)c1,"[-0.38396, 0.231253, -0.308529, -0.085767, 0.277756, -0.408401, -0.219108, 0.246482, -0.390667, -0.572286, 1.166546, -0.569231, -0.572759, -0.07346, -0.082305, -0.056821, -0.144255, 0.156327, 0.088088, 0.077417, -0.271034, -0.078441, -0.11199, -0.151967, 0.141548, 0.138494, 0.137594, 0.15279, 0.125491, 0.143467, 0.046318, 0.117839, 0.125441, 0.116806, 0.317622, 0.130811, 0.126857, 0.129328, 0.163631, 0.123074]"
CCCCCC(CC)n1ccc(=O)c(O)c1CC,"[-0.329182, -0.076661, -0.123589, -0.124567, -0.198758, 0.108622, -0.131566, -0.320586, -0.060423, 0.027385, -0.302935, 0.333508, -0.588691, 0.076394, -0.467581, 0.076246, -0.127437, -0.317674, 0.097326, 0.095565, 0.097013, 0.062159, 0.062138, 0.070061, 0.069777, 0.071317, 0.072008, 0.083399, 0.083404, 0.06287, 0.085098, 0.080199, 0.103208, 0.106333, 0.099884, 0.106667, 0.140622, 0.388292, 0.107445, 0.082805, 0.107669, 0.100753, 0.111481]"
C#CCC(C)NC1CCN(Cc2ccccc2Br)CC1,"[-0.41992, 0.062405, -0.176475, 0.212085, -0.386327, -0.490046, 0.162418, -0.200257, -0.02084, -0.178435, -0.07384, 0.04655, -0.140815, -0.09903, -0.088202, -0.143709, 0.074183, -0.140287, -0.021894, -0.210007, 0.248443, 0.107429, 0.100942, 0.047256, 0.109288, 0.108454, 0.105223, 0.240858, 0.041674, 0.086976, 0.07861, 0.064778, 0.038356, 0.081073, 0.060345, 0.11193, 0.106117, 0.110393, 0.118305, 0.03933, 0.064853, 0.077553, 0.084253]"
CCN(CC)C(C)=Nc1nc2ccc(OC(F)(F)F)cc2s1,"[-0.358778, 0.013822, -0.097036, 0.017513, -0.351666, 0.453195, -0.44288, -0.535692, 0.369558, -0.46655, 0.186574, -0.147468, -0.201311, 0.253159, -0.404824, 0.961177, -0.264084, -0.265037, -0.256058, -0.227839, 0.000984, -0.074796, 0.114721, 0.113948, 0.117833, 0.079226, 0.075597, 0.072722, 0.080198, 0.116105, 0.105189, 0.114303, 0.151017, 0.134769, 0.153224, 0.125988, 0.136193, 0.147006]"
Oc1ccc(Cl)cc1C=CC12CN3CN(CN(C3)C1)C2,"[-0.48713, 0.273418, -0.233296, -0.14264, 0.126897, -0.155983, -0.190562, 0.011027, -0.136449, -0.126429, 0.068165, -0.078326, -0.274992, 0.057048, -0.279536, 0.056043, -0.273655, 0.053965, -0.079159, -0.077086, 0.400819, 0.130516, 0.13032, 0.125213, 0.105974, 0.097745, 0.078082, 0.076981, 0.071483, 0.073905, 0.07387, 0.071792, 0.073681, 0.072135, 0.077368, 0.077552, 0.075631, 0.075611]"
N#CCn1c(=O)n(Cc2ccco2)c(=O)c2oc3ccccc3c12,"[-0.42262, 0.299789, -0.046709, -0.13493, 0.573418, -0.548517, -0.221861, -0.076685, 0.18615, -0.24274, -0.202969, 0.018389, -0.160164, 0.453125, -0.487094, -0.027016, -0.149353, 0.228335, -0.191748, -0.058694, -0.111228, -0.100773, -0.078874, 0.077358, 0.136646, 0.154324, 0.115392, 0.1253, 0.155917, 0.142242, 0.114978, 0.147587, 0.111174, 0.116025, 0.105828]"
COC(C)(C)c1noc(C=Cc2c(F)cccc2F)n1,"[-0.123208, -0.294258, 0.322512, -0.424269, -0.430272, 0.265163, -0.254867, -0.096582, 0.406358, -0.202193, -0.020597, -0.152141, 0.283541, -0.146138, -0.253957, -0.021264, -0.256193, 0.281639, -0.14323, -0.469433, 0.083302, 0.10488, 0.081979, 0.126518, 0.12943, 0.130932, 0.125632, 0.132478, 0.136456, 0.150218, 0.121315, 0.144052, 0.115179, 0.147019]"
CC(c1nccs1)N(C)C(=O)c1ccc(C#CC(C)(C)O)o1,"[-0.392269, 0.123345, 0.133916, -0.347246, 0.028789, -0.220247, 0.058167, -0.135718, -0.230463, 0.43155, -0.542744, 0.095336, -0.192449, -0.221937, 0.272791, -0.179613, -0.078005, 0.471932, -0.439104, -0.438957, -0.589482, -0.15833, 0.125319, 0.118432, 0.132767, 0.092855, 0.122074, 0.165938, 0.112429, 0.099263, 0.117332, 0.151891, 0.156031, 0.125412, 0.129476, 0.132485, 0.130602, 0.12542, 0.128927, 0.384084]"
S(c1ccc(OCC#CC)cc1)C(c1ccccc1)C(=O)NO,"[-0.160926, 0.029134, -0.076164, -0.234564, 0.275605, -0.24406, 0.125538, -0.206249, -0.017185, -0.287784, -0.2003, -0.097769, -0.137849, 0.087005, -0.135069, -0.090708, -0.099353, -0.076957, -0.12941, 0.503586, -0.528475, -0.251179, -0.389652, 0.108731, 0.120772, 0.086608, 0.085545, 0.136213, 0.135664, 0.137928, 0.132303, 0.107122, 0.127409, 0.107359, 0.102921, 0.100466, 0.101736, 0.091752, 0.285015, 0.375238]"
N=C(N)[C@@]1([C@H]2C=CC=CC2)CC2=CC=C(N)C[C@@]2(F)C1,"[-0.741432, 0.495269, -0.703093, 0.043576, -0.004193, -0.124753, -0.111154, -0.133544, -0.090903, -0.146336, -0.199076, -0.049627, -0.107235, -0.334464, 0.314369, -0.664173, -0.304479, 0.340251, -0.23945, -0.279348, 0.297456, 0.315721, 0.338142, 0.047944, 0.090604, 0.099508, 0.100113, 0.092147, 0.090375, 0.085096, 0.092098, 0.082022, 0.109119, 0.113871, 0.3298, 0.311834, 0.118355, 0.121871, 0.1054, 0.098318]"
COc1ccc(-c2noc(C(C)OC)n2)c(OC)c1,"[-0.130413, -0.202427, 0.304143, -0.281659, -0.046576, -0.132642, 0.31348, -0.278073, -0.091012, 0.337033, 0.156402, -0.390511, -0.256526, -0.143724, -0.486164, 0.271092, -0.180774, -0.132793, -0.373004, 0.096441, 0.110035, 0.099315, 0.125296, 0.11171, 0.068153, 0.126554, 0.130221, 0.131121, 0.110003, 0.087054, 0.085829, 0.114455, 0.100195, 0.101869, 0.145898]"
CC(NCc1csc(Br)c1)c1nnc2ccccn12,"[-0.387316, 0.140943, -0.429906, -0.009745, 0.093179, -0.245546, 0.092222, 0.008498, -0.059789, -0.221193, 0.174798, -0.265087, -0.342118, 0.260419, -0.175829, -0.066844, -0.163457, 0.019789, -0.03631, 0.120624, 0.116442, 0.120041, 0.069912, 0.248882, 0.060533, 0.078712, 0.152221, 0.145994, 0.143183, 0.118887, 0.130249, 0.107609]"
C=CC(=C)[C@H](O)C[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C,"[-0.308234, -0.071201, 0.090744, -0.384377, 0.211371, -0.552885, -0.227975, -0.065392, 0.148864, -0.424813, -0.163391, -0.158055, -0.060242, 0.017207, -0.383671, 0.627408, -0.529814, -0.536344, -0.168006, -0.10945, -0.183479, 0.138938, -0.37222, 0.129013, 0.135423, 0.101037, 0.135522, 0.134741, 0.054113, 0.3629, 0.088743, 0.075156, 0.062939, 0.136479, 0.128828, 0.087988, 0.081419, 0.083294, 0.074112, 0.058728, 0.10559, 0.131482, 0.121684, 0.397468, 0.077611, 0.083276, 0.072789, 0.066189, 0.070164, 0.07293, 0.109385, 0.113653, 0.11236]"
CC(OC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2)=C1CCOC1=O,"[-0.439562, 0.353864, -0.290013, 0.576614, -0.491781, 0.024795, -0.203463, 0.04474, -0.190645, 0.04678, -0.194265, 0.046819, -0.191105, -0.206981, -0.200829, -0.217438, -0.166325, 0.07245, -0.295473, 0.581601, -0.544321, 0.151561, 0.147561, 0.144872, 0.079779, 0.084205, 0.050976, 0.072824, 0.072904, 0.05204, 0.072669, 0.073925, 0.049586, 0.072331, 0.07109, 0.083152, 0.083811, 0.08363, 0.084571, 0.10272, 0.100579, 0.075509, 0.074248]"
Cc1nn2c(nc1=O)SCC2(O)c1ccccc1,"[-0.392784, 0.164567, -0.199022, -0.026814, 0.291321, -0.488953, 0.496176, -0.511499, 0.001769, -0.268821, 0.395371, -0.568708, -0.031473, -0.123741, -0.087373, -0.089294, -0.085236, -0.117528, 0.14094, 0.1411, 0.134286, 0.127379, 0.15171, 0.397323, 0.111475, 0.110548, 0.108107, 0.108031, 0.111142]"
Cc1nc(C)n(-c2cc(CCC(=O)O)ccc2Cl)c1C,"[-0.361442, 0.147545, -0.523201, 0.333879, -0.41614, -0.138118, 0.125515, -0.20722, 0.114408, -0.147866, -0.304982, 0.695639, -0.528077, -0.574423, -0.13405, -0.143342, 0.066397, -0.088151, 0.070368, -0.369127, 0.114777, 0.112056, 0.126205, 0.129039, 0.148354, 0.13294, 0.136045, 0.095642, 0.09521, 0.126676, 0.128447, 0.424698, 0.119818, 0.128997, 0.116621, 0.126287, 0.120578]"
CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1,"[-0.164054, -0.343397, 0.441807, -0.491793, 0.488425, -0.555276, 1.184012, -0.561749, -0.58884, -0.18569, -0.050803, -0.230062, 0.343449, -0.646529, -0.231433, -0.041771, -0.62745, 0.550537, -0.369643, -0.159886, -0.569764, 0.095976, 0.083753, 0.1053, 0.298134, 0.148177, 0.321341, 0.124873, 0.130825, 0.335381, 0.345147, 0.132216, 0.120156, 0.2874, 0.082357, 0.0979, 0.100973]"
CN(CC(C)(C)C)S(=O)(=O)c1ccc(F)c(CN)c1,"[-0.214888, -0.254099, -0.076228, 0.247597, -0.38613, -0.388884, -0.387358, 1.106609, -0.568602, -0.57378, -0.120648, -0.051757, -0.214245, 0.272217, -0.146049, -0.025022, 0.048709, -0.695155, -0.109711, 0.113636, 0.094366, 0.111957, 0.081939, 0.076857, 0.104584, 0.109171, 0.095149, 0.110066, 0.108638, 0.104549, 0.104545, 0.110651, 0.107204, 0.127673, 0.150359, 0.048448, 0.071224, 0.295679, 0.287116, 0.123613]"
COc1cncc(N(C)C(=O)OC(C)(C)C)c1C#N,"[-0.135868, -0.181236, 0.212354, -0.077589, -0.265396, -0.016883, 0.155901, -0.171031, -0.218356, 0.673032, -0.56814, -0.338639, 0.453336, -0.439138, -0.440038, -0.425313, -0.125512, 0.303763, -0.43623, 0.105403, 0.119858, 0.105575, 0.103836, 0.114608, 0.11933, 0.122191, 0.113559, 0.125027, 0.129006, 0.128111, 0.129732, 0.123922, 0.129468, 0.123554, 0.123426, 0.12438]"
CN(C)c1ccc(C(=O)OC2(C3CCOC3)CC2)c(F)c1,"[-0.228509, -0.051042, -0.225086, 0.232925, -0.241184, -0.044574, -0.249121, 0.598907, -0.515544, -0.3232, 0.290512, -0.075079, -0.18083, 0.072551, -0.312714, 0.042413, -0.301697, -0.304573, 0.332998, -0.144697, -0.362437, 0.118645, 0.107422, 0.09956, 0.116848, 0.096714, 0.105181, 0.116385, 0.114885, 0.074264, 0.085254, 0.085056, 0.0396, 0.057675, 0.048478, 0.064978, 0.137734, 0.119276, 0.137497, 0.121764, 0.142764]"
O=C(CCS(=O)(=O)O)c1ccc(Cl)s1,"[-0.454629, 0.464966, -0.231463, -0.301183, 1.327967, -0.616313, -0.593192, -0.655763, -0.138459, -0.069204, -0.181728, 0.073115, -0.040229, 0.082748, 0.127031, 0.127874, 0.15915, 0.161265, 0.463927, 0.141382, 0.152741]"
BrCC1Oc2n(c(=O)[nH]c(=O)c2-c2ccccc2)C1,"[-0.141682, -0.157569, 0.192917, -0.232083, 0.36576, -0.207985, 0.658278, -0.579192, -0.503647, 0.568243, -0.539219, -0.320397, 0.116809, -0.152643, -0.099417, -0.109221, -0.094766, -0.138425, -0.073928, 0.139768, 0.134753, 0.080697, 0.3479, 0.104247, 0.103618, 0.102282, 0.104024, 0.111777, 0.112557, 0.106545]"
O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(C)C(=O)N1,"[-0.566769, 0.71417, -0.502664, 0.570276, -0.500962, -0.093236, 0.034807, -0.098405, -0.209746, 0.271358, -0.24972, 0.260881, -0.211339, -0.071886, -0.129499, -0.071413, -0.214182, -0.194094, -0.113045, -0.360722, 0.56374, -0.499257, -0.514699, 0.352223, 0.120394, 0.126773, 0.134961, 0.10702, 0.106431, 0.108884, 0.131316, 0.136029, 0.101512, 0.131015, 0.132078, 0.13326, 0.364512]"
CC(=O)NC1CC(CCc2ccccc2)OC(c2cnn(C)c2C)C1,"[-0.476027, 0.634643, -0.615891, -0.467563, 0.180834, -0.266283, 0.203425, -0.180688, -0.167348, 0.108434, -0.159278, -0.094897, -0.117669, -0.097299, -0.159481, -0.313535, 0.199298, -0.14916, -0.057926, -0.362922, 0.160105, -0.241218, 0.110898, -0.373097, -0.275325, 0.150699, 0.143023, 0.148748, 0.302075, 0.049423, 0.098078, 0.104051, 0.030448, 0.085413, 0.088053, 0.080364, 0.083691, 0.105479, 0.099452, 0.102715, 0.102299, 0.107494, 0.032208, 0.120785, 0.13447, 0.113687, 0.112387, 0.132183, 0.125795, 0.124508, 0.105375, 0.095069]"
Clc1ncc(CN2/C(=C(/[N+]([O-])=O)CSCC=C)NCC2)cc1,"[-0.134834, 0.296601, -0.365076, 0.060101, 0.02858, -0.071025, -0.185471, 0.309942, -0.138681, 0.574671, -0.439185, -0.479152, -0.165352, -0.138216, -0.145191, -0.020643, -0.33016, -0.347504, 0.012064, -0.04269, -0.057958, -0.19399, 0.096392, 0.074297, 0.065311, 0.113761, 0.120378, 0.12716, 0.106261, 0.082386, 0.129993, 0.136104, 0.317693, 0.076094, 0.087885, 0.081605, 0.090726, 0.121579, 0.145544]"
Cc1cc(C)c2c(c1)c(C(=O)CNC1CC1)c(C)n2C,"[-0.368689, 0.150854, -0.245155, 0.093175, -0.366309, 0.018837, 0.012047, -0.22761, -0.269755, 0.437841, -0.497303, -0.110547, -0.430529, 0.12822, -0.264346, -0.260187, 0.23318, -0.413043, -0.005592, -0.217228, 0.114494, 0.113371, 0.116344, 0.109745, 0.121457, 0.115345, 0.114913, 0.101084, 0.095468, 0.095651, 0.24745, 0.046579, 0.115789, 0.109367, 0.114793, 0.107852, 0.133284, 0.148481, 0.129925, 0.121475, 0.114464, 0.114805]"
CC(C)n1c(=O)[nH]c(=O)c2c3c(cnc12)C(=O)CC(c1ccco1)C3,"[-0.393774, 0.240446, -0.394753, -0.242249, 0.650432, -0.573081, -0.482567, 0.571665, -0.520885, -0.25291, 0.188586, -0.178201, 0.150357, -0.352985, 0.357683, 0.477642, -0.495129, -0.287486, -0.014373, 0.186937, -0.264024, -0.202905, 0.012026, -0.158633, -0.223767, 0.116391, 0.110069, 0.122553, 0.068795, 0.116242, 0.122086, 0.111707, 0.350962, 0.099207, 0.129507, 0.119636, 0.087234, 0.152388, 0.1412, 0.115513, 0.121807, 0.116651]"
N#CC1=C(C)NC(C)=C2C(N)=Nc3c(cccc3)C12,"[-0.485175, 0.288776, -0.157773, 0.285661, -0.413739, -0.354829, 0.270761, -0.40754, -0.220467, 0.449891, -0.651359, -0.526799, 0.191405, -0.025866, -0.140411, -0.119744, -0.100323, -0.178303, 0.010845, 0.143496, 0.142532, 0.145252, 0.307869, 0.134375, 0.133096, 0.134466, 0.323907, 0.331865, 0.101002, 0.099441, 0.101757, 0.112728, 0.073204]"
COc1ccc(C2=CC(c3ccccc3OC)n3nnnc3N2)cc1,"[-0.131782, -0.213532, 0.266795, -0.239813, -0.100812, -0.006409, 0.19024, -0.307058, 0.131482, -0.076654, -0.104081, -0.131736, -0.062822, -0.23968, 0.227454, -0.206212, -0.127256, -0.019244, -0.159079, -0.081027, -0.395412, 0.398776, -0.382378, -0.106178, -0.210646, 0.096987, 0.112193, 0.096954, 0.122838, 0.114616, 0.143115, 0.085302, 0.103374, 0.104345, 0.107544, 0.11803, 0.108586, 0.100567, 0.096849, 0.331281, 0.112933, 0.131549]"
N#CC(N=Nc1ccccc1O)=NNc1ccccc1O,"[-0.397822, 0.220359, 0.160047, -0.17599, -0.151826, 0.02865, -0.116754, -0.130661, -0.050188, -0.225372, 0.286759, -0.468045, -0.140533, -0.107859, 0.069473, -0.154485, -0.11753, -0.070063, -0.242916, 0.248561, -0.489437, 0.113508, 0.111132, 0.109153, 0.137223, 0.373118, 0.289802, 0.123981, 0.112956, 0.108499, 0.133327, 0.412934]"
Nn1c(SCCS(N)(=O)=O)nnc1-c1ccc(Cl)cc1,"[-0.523438, 0.077971, 0.166142, -0.052303, -0.105532, -0.315584, 1.288767, -0.826941, -0.60511, -0.602113, -0.285266, -0.29259, 0.171956, 0.009754, -0.107487, -0.15175, 0.162509, -0.130808, -0.151357, -0.088687, 0.293598, 0.300838, 0.120867, 0.131703, 0.14448, 0.141996, 0.355238, 0.359495, 0.119839, 0.132346, 0.135782, 0.125684]"
CCC(CO)NCc1nn(C)nc1-c1ccccc1,"[-0.32491, -0.137291, 0.108517, 0.073253, -0.548523, -0.443064, -0.026371, 0.092873, -0.362131, 0.327277, -0.269889, -0.349103, 0.059036, 0.057194, -0.134187, -0.084631, -0.091547, -0.082851, -0.133304, 0.094927, 0.099811, 0.102378, 0.07123, 0.073151, 0.048969, 0.037661, 0.072131, 0.320119, 0.254075, 0.079301, 0.070169, 0.132726, 0.143559, 0.129815, 0.111385, 0.106375, 0.102927, 0.106118, 0.112823]"
CS(=O)(=O)Nc1cc(S(N)(=O)=O)c(OC2CC2)cn1,"[-0.531406, 1.293506, -0.604175, -0.581605, -0.572714, 0.399898, -0.219712, -0.145516, 1.250015, -0.814431, -0.578328, -0.588929, 0.181277, -0.257162, 0.164532, -0.272186, -0.272704, 0.007526, -0.357974, 0.178486, 0.199712, 0.192218, 0.350068, 0.151744, 0.358738, 0.367716, 0.069953, 0.124693, 0.129395, 0.140708, 0.117168, 0.119488]"
Cn1cncc(C2NCCC2NC(=O)OC(C)(C)C)c1=O,"[-0.222342, -0.059928, 0.206074, -0.413775, 0.104613, -0.148553, 0.090928, -0.462842, 0.023134, -0.217118, 0.141803, -0.508925, 0.737315, -0.62397, -0.361622, 0.456961, -0.423334, -0.437116, -0.437966, 0.453742, -0.548749, 0.127499, 0.125711, 0.126177, 0.10226, 0.100532, 0.071926, 0.256734, 0.065849, 0.043044, 0.08956, 0.087024, 0.05926, 0.286177, 0.120472, 0.120715, 0.120568, 0.123705, 0.11986, 0.128607, 0.125114, 0.128547, 0.122329]"
O=C1NC(=O)C(=C2C(=O)Nc3ccc(Br)cc32)S1,"[-0.455812, 0.524388, -0.46473, 0.549612, -0.445973, -0.063513, -0.055843, 0.534761, -0.474854, -0.441226, 0.214998, -0.18378, -0.098227, 0.086677, -0.133578, -0.142053, -0.02428, -0.02084, 0.361346, 0.35295, 0.135553, 0.128194, 0.11623]"
Clc1ccc(OCCC2=NCCN2)cc1Cl,"[-0.12048, 0.056488, -0.10543, -0.231871, 0.281081, -0.245312, 0.082235, -0.250019, 0.400317, -0.500026, 0.00641, 0.003355, -0.459572, -0.264937, 0.113452, -0.105184, 0.130109, 0.132553, 0.063484, 0.065813, 0.120068, 0.119695, 0.072058, 0.070136, 0.064295, 0.057951, 0.291133, 0.152198]"
NCCC(O)c1nnc(-c2cc(F)cnc2Cl)o1,"[-0.651754, 0.07508, -0.234903, 0.183766, -0.553134, 0.310215, -0.297822, -0.272362, 0.324306, -0.058103, -0.180672, 0.253882, -0.143105, -0.004453, -0.320213, 0.256055, -0.090153, -0.20788, 0.294833, 0.291595, 0.045782, 0.061601, 0.104276, 0.101624, 0.081773, 0.334704, 0.166555, 0.128506]"
Cc1cc(C)n2nc(SCCC(C)(C)C#N)nc2n1,"[-0.411567, 0.372856, -0.347436, 0.293192, -0.402584, 0.056096, -0.37661, 0.293401, -0.046245, -0.123872, -0.178488, 0.206941, -0.38722, -0.388884, 0.275902, -0.466836, -0.51967, 0.431791, -0.460805, 0.130364, 0.140253, 0.141124, 0.14946, 0.146676, 0.14661, 0.146984, 0.103179, 0.103547, 0.098497, 0.098682, 0.130789, 0.128578, 0.127292, 0.127745, 0.130999, 0.129259]"
CON1CCN2Cc3[nH]c4ccccc4c3CC2C1,"[-0.160603, -0.208063, -0.058277, -0.081318, -0.040544, -0.243508, -0.077828, 0.132112, -0.348876, 0.165956, -0.208117, -0.115304, -0.138582, -0.13865, -0.036897, -0.090384, -0.171298, 0.120619, -0.139283, 0.086424, 0.087589, 0.104417, 0.073626, 0.077058, 0.050156, 0.075988, 0.08697, 0.060207, 0.327813, 0.119121, 0.097963, 0.098912, 0.104965, 0.097209, 0.080636, 0.037875, 0.07404, 0.097874]"
COc1c(Br)c2c(c(OC)c1OC)CNC(C)C2,"[-0.12883, -0.215304, 0.115444, -0.066478, -0.111198, 0.04655, -0.077594, 0.118788, -0.177107, -0.130046, 0.026095, -0.204235, -0.139709, 0.00645, -0.456302, 0.208784, -0.382427, -0.214397, 0.093205, 0.104438, 0.092175, 0.095379, 0.102657, 0.095691, 0.106438, 0.100097, 0.091236, 0.049011, 0.072317, 0.246472, 0.019533, 0.114335, 0.111015, 0.106866, 0.09515, 0.085496]"
O=c1nc(N2CCOCC2)[nH]nc1-c1cccs1,"[-0.50464, 0.514998, -0.538182, 0.461175, -0.209722, -0.060505, 0.045028, -0.302226, 0.043453, -0.065428, -0.232986, -0.164978, 0.051719, -0.038995, -0.144162, -0.117246, -0.188744, 0.1017, 0.078929, 0.099187, 0.082041, 0.054174, 0.05909, 0.082432, 0.096237, 0.079007, 0.315612, 0.125468, 0.124533, 0.15303]"
NC(c1ccc(I)cc1O)C(F)(F)F,"[-0.673776, -3e-05, -0.079066, -0.094493, -0.16219, 0.097844, -0.102812, -0.278851, 0.306322, -0.480717, 0.729591, -0.255838, -0.258373, -0.241837, 0.306568, 0.289653, 0.113977, 0.114207, 0.122557, 0.139698, 0.407567]"
Cc1c(C#N)c(N)n(C(C)c2ccc(Cl)s2)c1C,"[-0.337173, 0.004022, -0.245954, 0.309529, -0.516274, 0.31894, -0.666845, -0.160075, 0.164993, -0.379159, -0.03202, -0.139249, -0.185044, 0.053411, -0.062131, 0.040334, 0.09411, -0.370225, 0.114116, 0.12177, 0.112451, 0.323193, 0.338891, 0.072075, 0.122149, 0.12659, 0.134226, 0.135876, 0.146465, 0.112063, 0.134462, 0.114482]"
S(=O)(=O)(c1c2oc(=O)cc(C)c2ccc1O)c1ccc(C)cc1,"[1.101962, -0.610116, -0.611149, -0.33443, 0.287193, -0.251428, 0.62361, -0.570246, -0.379668, 0.241231, -0.389813, -0.116337, -0.037156, -0.254652, 0.365265, -0.460503, -0.10922, -0.068149, -0.158496, 0.190021, -0.388261, -0.156967, -0.081939, 0.165601, 0.139489, 0.143553, 0.142871, 0.127389, 0.152254, 0.428221, 0.119456, 0.119847, 0.130006, 0.124814, 0.128083, 0.126494, 0.121171]"
O=C(O)c1cncc(-c2c(F)cccc2Cl)c1,"[-0.552464, 0.651322, -0.543272, -0.104846, 0.101372, -0.321426, 0.077368, 0.034896, -0.12565, 0.276859, -0.146767, -0.236253, -0.034672, -0.182425, 0.134724, -0.102246, -0.077331, 0.426894, 0.103603, 0.099862, 0.145926, 0.115732, 0.131444, 0.12735]"
n1c(N)n(CCCc2ccccc2)c(CC(C)C)c1,"[-0.527543, 0.441644, -0.720124, -0.108821, -0.014066, -0.148646, -0.170057, 0.110524, -0.164167, -0.091121, -0.117799, -0.092204, -0.162681, 0.084303, -0.215228, 0.132138, -0.364262, -0.367411, -0.110113, 0.32676, 0.320829, 0.078611, 0.075861, 0.085323, 0.079185, 0.088019, 0.083891, 0.106477, 0.100048, 0.102933, 0.100765, 0.107185, 0.081274, 0.101569, 0.039064, 0.103677, 0.096546, 0.104224, 0.102394, 0.098665, 0.106125, 0.116209]"
Cc1csc(CN2Cc3c(C)cccc3C2CN)n1,"[-0.387715, 0.2837, -0.307476, 0.034116, 0.188223, -0.094292, -0.216494, -0.067632, -0.027594, 0.12171, -0.364778, -0.174767, -0.100517, -0.159744, 0.01703, 0.053165, 0.026464, -0.68184, -0.423979, 0.129661, 0.125368, 0.12463, 0.164596, 0.103396, 0.088193, 0.070367, 0.085837, 0.117456, 0.118911, 0.118355, 0.104929, 0.100657, 0.109546, 0.067435, 0.043833, 0.063662, 0.282301, 0.263288]"
FC(F)(F)C1=NNC(C(=O)Nc2ccc(C#N)cc2)(C)C1,"[-0.246168, 0.746326, -0.250011, -0.253054, -0.027186, -0.16419, -0.251058, 0.170742, 0.499354, -0.493819, -0.40047, 0.270897, -0.200403, -0.08534, 0.021717, 0.275472, -0.455155, -0.084407, -0.186975, -0.408737, -0.23222, 0.280403, 0.306713, 0.133832, 0.128949, 0.130781, 0.138267, 0.122714, 0.138267, 0.134588, 0.123205, 0.116966]"
CC(N)c1ncc(-c2cccc(S(C)(=O)=O)c2)nn1,"[-0.377301, 0.172629, -0.70372, 0.299662, -0.33854, 0.077397, 0.122549, 0.04108, -0.093527, -0.075621, -0.076412, -0.103787, 1.140651, -0.525223, -0.597112, -0.596894, -0.121669, -0.155992, -0.237061, 0.122098, 0.120725, 0.119773, 0.067646, 0.291093, 0.28696, 0.110992, 0.119214, 0.120973, 0.12464, 0.178, 0.178101, 0.187888, 0.12079]"
Cc1c(I)cccc1C(N)C(F)(F)F,"[-0.373761, 0.099042, 0.007939, -0.101025, -0.122206, -0.079705, -0.138149, -0.006774, -0.012695, -0.665789, 0.729787, -0.258267, -0.25326, -0.240566, 0.128783, 0.123127, 0.125539, 0.118287, 0.113639, 0.110306, 0.103876, 0.304374, 0.287496]"
CCn1c(N)c(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12,"[-0.358102, 0.030549, -0.147636, 0.370509, -0.654819, -0.295431, 0.113134, -0.143272, -0.226914, 0.135062, -0.190382, -0.136312, 0.158441, -0.204153, -0.12449, -0.271614, 0.371628, -0.555047, -0.107536, -0.080729, -0.130494, -0.070077, -0.207406, 0.167436, 0.118695, 0.113727, 0.11723, 0.087972, 0.078626, 0.331078, 0.337015, 0.11609, 0.121733, 0.107645, 0.09644, 0.097091, 0.089218, 0.094513, 0.088826, 0.127222, 0.110909, 0.107476, 0.105931, 0.11022]"
CCOc1cccc2nnc(NC(=O)NC(C)CC)n12,"[-0.37867, 0.123899, -0.247862, 0.373537, -0.306839, -0.03604, -0.217299, 0.282923, -0.32611, -0.327153, 0.394923, -0.514547, 0.685006, -0.585866, -0.500272, 0.220726, -0.38959, -0.14059, -0.324654, -0.164803, 0.120928, 0.120581, 0.115118, 0.070225, 0.061467, 0.142346, 0.119259, 0.141512, 0.332873, 0.302391, 0.060672, 0.114322, 0.115318, 0.110835, 0.075404, 0.069674, 0.101626, 0.102867, 0.101865]"
CC[C@H](C)C(=O)N[C@H](COS(=O)(=O)O)C(=O)O,"[-0.335961, -0.08779, -0.056955, -0.349863, 0.550078, -0.53735, -0.453533, 0.016214, 0.056105, -0.377918, 1.417589, -0.599363, -0.563023, -0.610399, 0.631597, -0.541072, -0.524889, 0.098495, 0.104721, 0.096375, 0.077134, 0.074302, 0.074808, 0.112109, 0.107997, 0.108267, 0.305286, 0.132295, 0.083228, 0.086692, 0.475525, 0.429299]"
CC(C)C1OCCCC1Nc1cc(Cl)ncn1,"[-0.361412, 0.057511, -0.361176, 0.106716, -0.297277, 0.062008, -0.163105, -0.180731, 0.09968, -0.397968, 0.445688, -0.376376, 0.357149, -0.121172, -0.46949, 0.300751, -0.486369, 0.101407, 0.102919, 0.109808, 0.055662, 0.103216, 0.106916, 0.105087, 0.049142, 0.067676, 0.045799, 0.089243, 0.08113, 0.087078, 0.083356, 0.062232, 0.295704, 0.154514, 0.084684]"
NC(=O)CSc1nc(=O)cc(N)n1Cc1ccccc1,"[-0.689167, 0.642337, -0.599083, -0.271863, -0.053753, 0.312949, -0.500873, 0.5963, -0.578005, -0.492515, 0.439571, -0.660652, -0.149588, -0.063392, 0.066791, -0.157186, -0.085494, -0.098526, -0.076233, -0.142931, 0.347882, 0.319136, 0.156016, 0.149209, 0.16648, 0.352523, 0.320323, 0.102445, 0.107115, 0.113149, 0.108064, 0.106074, 0.10821, 0.104687]"
Fc1c(C2N(C)N=C(c3c(O)cc(O)cc3)C2)cccc1,"[-0.141498, 0.252185, -0.068651, 0.081027, -0.026964, -0.246824, -0.328734, 0.201151, -0.129798, 0.318024, -0.466579, -0.389919, 0.361248, -0.506622, -0.297928, -0.05588, -0.239994, -0.1254, -0.124286, -0.07431, -0.23232, 0.063371, 0.113619, 0.106895, 0.089155, 0.396895, 0.151112, 0.411505, 0.128993, 0.106147, 0.109326, 0.103929, 0.108959, 0.10528, 0.108277, 0.138611]"
O1c2c(ccc(C=N[C@H]3[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]3O)c2)OC1,"[-0.254683, 0.155243, 0.165158, -0.204136, -0.128631, 0.036733, 0.107976, -0.344758, 0.000284, 0.378141, -0.589751, -0.366583, 0.11553, 0.057316, -0.539379, 0.116321, -0.573955, 0.156028, -0.553321, -0.241339, -0.254182, 0.222517, 0.14272, 0.107816, 0.077906, 0.097697, 0.028292, 0.390326, 0.046261, 0.058118, 0.070888, 0.396081, 0.045506, 0.365694, 0.04339, 0.377145, 0.140243, 0.074902, 0.076482]"
CC(C)S(=O)(=O)c1cscc1NC(=O)c1ccc(Cl)cc1,"[-0.357658, -0.02828, -0.350511, 1.061547, -0.565239, -0.586798, -0.209333, -0.160292, 0.180812, -0.290919, 0.22401, -0.429828, 0.550456, -0.544002, -0.046369, -0.08492, -0.15291, 0.159899, -0.131848, -0.15521, -0.085449, 0.130128, 0.123428, 0.108258, 0.098216, 0.121937, 0.1321, 0.119419, 0.170461, 0.162765, 0.323713, 0.114236, 0.135488, 0.136367, 0.126324]"
[O-][N+](=O)[C@@H]1C(=O)c2c(cccc2)C1=Nc1c(C)cccc1,"[-0.379829, 0.61025, -0.367979, -0.189115, 0.423381, -0.40845, -0.059572, 0.006356, -0.085716, -0.049748, -0.071241, -0.062537, 0.21978, -0.324508, 0.158556, 0.073853, -0.36344, -0.155049, -0.121038, -0.094437, -0.182079, 0.154416, 0.109683, 0.117407, 0.119357, 0.122381, 0.108942, 0.123179, 0.121976, 0.109732, 0.104099, 0.107748, 0.123643]"
Cc1c(C(C)C)nn(-c2ccc(F)cc2)c1C(=O)O,"[-0.352055, 0.027344, 0.091514, 0.086686, -0.3538, -0.357741, -0.311177, 0.12901, 0.114238, -0.103121, -0.222389, 0.304074, -0.168077, -0.221554, -0.123663, -0.121576, 0.626842, -0.555057, -0.517165, 0.117191, 0.123102, 0.12316, 0.05938, 0.106993, 0.105968, 0.104039, 0.104071, 0.106772, 0.110042, 0.131353, 0.145502, 0.143024, 0.126915, 0.420156]"
CNCC1CCCN1S(=O)(=O)c1c[nH]nc1C(C)(C)C,"[-0.188011, -0.365409, -0.045756, 0.120067, -0.168496, -0.140166, -0.008949, -0.351403, 1.144912, -0.562468, -0.592137, -0.288331, 0.013854, -0.084918, -0.28449, 0.160805, 0.230221, -0.391461, -0.383301, -0.378703, 0.094993, 0.095549, 0.065853, 0.206498, 0.050757, 0.066491, 0.060387, 0.084239, 0.081727, 0.077455, 0.079813, 0.061492, 0.090155, 0.146238, 0.318896, 0.112447, 0.115744, 0.09748, 0.113936, 0.108517, 0.113487, 0.110743, 0.103145, 0.108097]"
Cc1cn(C(=O)c2snnc2C)nc1-c1cccs1,"[-0.34869, 0.060779, -0.144053, 0.050237, 0.508655, -0.436722, -0.214919, 0.194799, -0.159617, -0.148953, 0.258503, -0.394938, -0.315757, 0.123535, -0.026478, -0.147203, -0.120805, -0.178592, 0.087195, 0.123109, 0.123986, 0.127748, 0.133866, 0.144827, 0.146499, 0.143399, 0.125983, 0.128027, 0.155579]"
BrCc1nc2c(c(=O)[nH]1)C(=O)c1c(n(C)c(C)n1)C2=O,"[-0.119097, -0.195364, 0.450954, -0.434036, 0.191047, -0.251443, 0.571454, -0.519459, -0.400042, 0.413951, -0.402531, 0.036377, -0.072388, 0.026626, -0.22381, 0.363896, -0.427788, -0.43831, 0.359275, -0.413751, 0.156128, 0.157561, 0.335253, 0.126536, 0.127788, 0.127838, 0.159414, 0.146328, 0.147594]"
O=C(N(CC)CC)c1c2ncc(C)n2c2ncccc2c1NC,"[-0.550294, 0.497911, -0.167676, 0.018355, -0.35474, 0.015336, -0.356052, -0.224142, 0.266683, -0.427169, -0.102406, 0.170222, -0.38844, -0.102176, 0.300383, -0.35782, 0.108522, -0.167127, -0.051943, -0.09307, 0.173664, -0.369498, -0.171375, 0.069607, 0.077191, 0.11528, 0.114174, 0.106362, 0.082286, 0.064785, 0.113662, 0.104733, 0.10791, 0.127014, 0.12396, 0.132684, 0.122722, 0.08731, 0.124861, 0.11489, 0.253115, 0.098303, 0.102854, 0.089149]"
CC(=O)N1CCC(NC23CC4CC(CC(C4)C2)C3)CC1,"[-0.470153, 0.561856, -0.612064, -0.180335, -0.006921, -0.202737, 0.168324, -0.507883, 0.270608, -0.237432, 0.045769, -0.193661, 0.052743, -0.196287, 0.051336, -0.193097, -0.233262, -0.235126, -0.203185, -0.013262, 0.139588, 0.140334, 0.147451, 0.067244, 0.059164, 0.089721, 0.091808, 0.015302, 0.230599, 0.078997, 0.077115, 0.042916, 0.069029, 0.07206, 0.044514, 0.071361, 0.070675, 0.044066, 0.069583, 0.070985, 0.077421, 0.082407, 0.079999, 0.082041, 0.091497, 0.076896, 0.063007, 0.08899]"
O1CCN(c2c3c(n(C)cc3)c3c(c2)C2CC3CC2)CC1,"[-0.311337, 0.043907, -0.061737, -0.178454, 0.144776, -0.085951, 0.063083, 0.033379, -0.221651, -0.087949, -0.261485, -0.093385, 0.047674, -0.297854, -0.015664, -0.19306, -0.001543, -0.159213, -0.155324, -0.065882, 0.048816, 0.072267, 0.049465, 0.063197, 0.08925, 0.110662, 0.121544, 0.103386, 0.117407, 0.124146, 0.107037, 0.07139, 0.083154, 0.080501, 0.060892, 0.071753, 0.070746, 0.073243, 0.070643, 0.062245, 0.083196, 0.050306, 0.072422]"
CCc1noc(C)c1-c1nn2c(-c3cccs3)nnc2s1,"[-0.314399, -0.128299, 0.197438, -0.256904, -0.076153, 0.327781, -0.415534, -0.223323, 0.184124, -0.229789, 0.060875, 0.204529, -0.06072, -0.127337, -0.112926, -0.185069, 0.090514, -0.267537, -0.282125, 0.158842, 0.050444, 0.108423, 0.108279, 0.11171, 0.097619, 0.101899, 0.149115, 0.14733, 0.157345, 0.134698, 0.134058, 0.155093]"
Cc1ccc(SC(C)C(=O)Nn2cnnc2)cc1,"[-0.379106, 0.171731, -0.15737, -0.11824, 0.0627, -0.172984, -0.061582, -0.349737, 0.535994, -0.501524, -0.352702, 0.124514, 0.04978, -0.257233, -0.264003, 0.053552, -0.122286, -0.156285, 0.11964, 0.123364, 0.120958, 0.113941, 0.108028, 0.112826, 0.127595, 0.127119, 0.11259, 0.299613, 0.147134, 0.147604, 0.117284, 0.117084]"
CCC(c1ccccn1)n1cc(-c2cc(CN(C)C)cs2)nn1,"[-0.323496, -0.124501, 0.031874, 0.198582, -0.185172, -0.030449, -0.153966, 0.095653, -0.348165, 0.121655, -0.163604, 0.102234, -0.014727, -0.202415, 0.081533, -0.054266, -0.134801, -0.226422, -0.231594, -0.239039, 0.054603, -0.257462, -0.132965, 0.100901, 0.100381, 0.110417, 0.087878, 0.084877, 0.093399, 0.121063, 0.114924, 0.120093, 0.085409, 0.151596, 0.132864, 0.057964, 0.07927, 0.098929, 0.096895, 0.074735, 0.09567, 0.099888, 0.073898, 0.155858]"
CC(=O)OC(=C(C#N)C#N)c1nccnc1C(=O)O,"[-0.494819, 0.701258, -0.493053, -0.291363, 0.270043, -0.09108, 0.2959, -0.391578, 0.305022, -0.391076, 0.103541, -0.260979, 0.090687, 0.064023, -0.235202, 0.036129, 0.62681, -0.524003, -0.506059, 0.181074, 0.174462, 0.166022, 0.114797, 0.118097, 0.43135]"
CC(C)C(C1CCCNC1)N(C)C(=O)OC(C)(C)C,"[-0.361996, 0.074038, -0.362519, 0.049833, -0.051273, -0.149157, -0.154741, 0.021497, -0.438625, -0.021507, -0.221311, -0.201702, 0.665497, -0.602534, -0.360104, 0.453512, -0.436232, -0.420883, -0.435383, 0.106592, 0.10272, 0.104287, 0.04367, 0.103143, 0.097254, 0.107963, 0.06159, 0.052544, 0.071064, 0.075782, 0.066871, 0.067035, 0.056506, 0.057901, 0.235301, 0.068917, 0.054222, 0.10498, 0.117265, 0.094673, 0.128193, 0.120101, 0.122167, 0.119077, 0.120724, 0.119926, 0.127924, 0.120793, 0.124404]"
CCN(CC)CC#CCCC(=O)C(C)(O)c1ccccc1,"[-0.35129, 0.015839, -0.233627, 0.026207, -0.355379, 0.017626, -0.135112, -0.116517, -0.048234, -0.244908, 0.427029, -0.45935, 0.239527, -0.427577, -0.559634, 0.021933, -0.118412, -0.086369, -0.094695, -0.087455, -0.13423, 0.096054, 0.100629, 0.10311, 0.054903, 0.055239, 0.061446, 0.0347, 0.107374, 0.102672, 0.105311, 0.090591, 0.081513, 0.107814, 0.08558, 0.113524, 0.110361, 0.132841, 0.120826, 0.135704, 0.380141, 0.110577, 0.101778, 0.1014, 0.104575, 0.105961]"
Cc1ccc(S(=O)(=O)C2(C(=O)N(C)C3CCCCC3)CC2)cc1,"[-0.382783, 0.189892, -0.153918, -0.071965, -0.116833, 1.03971, -0.573044, -0.575844, -0.134183, 0.466518, -0.556022, -0.130201, -0.234028, 0.115328, -0.176549, -0.121567, -0.125289, -0.121083, -0.181161, -0.20478, -0.216318, -0.072736, -0.15778, 0.12679, 0.124172, 0.12494, 0.120346, 0.11759, 0.10779, 0.111008, 0.104776, 0.066959, 0.085718, 0.075551, 0.071299, 0.069036, 0.065889, 0.064975, 0.070716, 0.067336, 0.079274, 0.074196, 0.129904, 0.142279, 0.133476, 0.119225, 0.120307, 0.121085]"
CN(C(=O)OC(C)(C)C)C1CCCCC1Cc1noc(O)n1,"[-0.220765, -0.24079, 0.671908, -0.579381, -0.356801, 0.451013, -0.435141, -0.423764, -0.435506, 0.107888, -0.185063, -0.115452, -0.122873, -0.154469, 0.000455, -0.235469, 0.374993, -0.302771, -0.169377, 0.63192, -0.472448, -0.574709, 0.097024, 0.098765, 0.118561, 0.120174, 0.125528, 0.12294, 0.120661, 0.120496, 0.12176, 0.123184, 0.127365, 0.120806, 0.046928, 0.075924, 0.08668, 0.069292, 0.062235, 0.070054, 0.067017, 0.073634, 0.077082, 0.055843, 0.11728, 0.112552, 0.454817]"
S1(=O)(=O)CCC2(OOC3(O2)C2CC4CC3CC(C2)C4)CC1,"[1.129748, -0.616832, -0.601526, -0.290538, -0.227014, 0.41942, -0.203432, -0.194404, 0.368348, -0.382734, -0.073057, -0.176316, 0.037638, -0.177716, -0.083285, -0.183256, 0.040059, -0.181581, -0.193202, -0.237609, -0.297692, 0.158385, 0.141812, 0.123964, 0.123778, 0.0784, 0.080702, 0.080465, 0.050068, 0.07878, 0.077873, 0.076292, 0.079165, 0.07658, 0.051472, 0.080076, 0.080064, 0.071634, 0.071104, 0.121507, 0.119685, 0.143683, 0.159493]"
C=C(c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1,"[-0.381439, 0.087491, 0.05838, -0.148287, -0.217761, 0.136752, -0.188264, -0.134036, 0.15541, -0.202626, -0.127722, -0.24856, 0.062227, -0.147869, -0.224523, 0.146553, -0.197238, -0.129245, 0.156947, -0.196172, -0.131582, -0.269973, 0.135025, 0.134183, 0.107499, 0.117612, 0.096591, 0.108649, 0.097165, 0.091114, 0.090459, 0.09339, 0.126214, 0.109651, 0.118463, 0.095384, 0.094451, 0.108928, 0.109622, 0.096977, 0.09725, 0.112911]"
OCC(O)(Cn1cncn1)c1ccc(F)cc1F,"[-0.52949, 0.008129, 0.286429, -0.550146, -0.161436, 0.167535, 0.085927, -0.43635, 0.145246, -0.347989, -0.147948, -0.050968, -0.253241, 0.336183, -0.160167, -0.362484, 0.284162, -0.147838, 0.385275, 0.067465, 0.073228, 0.388362, 0.107166, 0.118361, 0.123797, 0.118888, 0.131982, 0.143402, 0.17652]"
Fc1c(Cn2c3c(nc2C=O)c(C)ccc3)c(F)ccc1,"[-0.129806, 0.28068, -0.174203, -0.028265, -0.067852, 0.104463, 0.08853, -0.42977, 0.181906, 0.275535, -0.394237, 0.12038, -0.360483, -0.188351, -0.074237, -0.194303, 0.273368, -0.148485, -0.250229, -0.029069, -0.252494, 0.115757, 0.104385, 0.069578, 0.11978, 0.121776, 0.12184, 0.114253, 0.109639, 0.1145, 0.141544, 0.118759, 0.145112]"
Nc1oc2ccccc2c(=O)c1C(=O)NC1CCCCCC1,"[-0.636975, 0.517395, -0.22394, 0.247386, -0.208495, -0.059293, -0.118977, -0.074128, -0.140049, 0.42461, -0.507927, -0.43003, 0.562442, -0.592755, -0.43564, 0.169506, -0.181817, -0.112133, -0.122042, -0.12651, -0.116772, -0.171854, 0.349426, 0.356478, 0.138176, 0.112257, 0.111961, 0.117359, 0.28409, 0.053399, 0.074144, 0.078042, 0.072027, 0.063935, 0.062042, 0.05998, 0.059678, 0.060034, 0.062085, 0.065518, 0.076591, 0.080776]"
Cc1nc2ccccc2c(N2CCN(CC(N)=O)CC2)c1C(C)C,"[-0.401609, 0.296947, -0.435606, 0.203697, -0.164982, -0.086019, -0.103285, -0.125201, -0.043945, 0.110245, -0.197139, -0.049312, -0.053099, -0.173813, -0.182615, 0.616587, -0.692322, -0.607061, -0.054257, -0.048732, -0.089574, 0.107199, -0.362116, -0.361626, 0.125994, 0.129318, 0.121947, 0.118301, 0.104866, 0.108036, 0.094342, 0.051232, 0.082141, 0.079698, 0.056863, 0.115959, 0.093532, 0.348675, 0.320205, 0.058368, 0.079392, 0.051693, 0.085681, 0.046705, 0.103694, 0.108704, 0.10162, 0.104673, 0.104668, 0.101331]"
C=C(CNC1CCCCC1)[S@](=O)c1ccccc1,"[-0.324416, 0.024701, -0.013653, -0.447229, 0.162012, -0.177224, -0.110339, -0.123054, -0.114143, -0.174963, 0.486959, -0.593907, -0.034165, -0.117127, -0.086828, -0.087765, -0.088553, -0.103485, 0.143809, 0.150573, 0.07097, 0.081728, 0.238616, 0.015971, 0.079, 0.072752, 0.064051, 0.062749, 0.060833, 0.059723, 0.060944, 0.064378, 0.068158, 0.077629, 0.10765, 0.108026, 0.104008, 0.110876, 0.120736]"
COc1nc(Br)nn1Cc1ccccc1,"[-0.117754, -0.200697, 0.449381, -0.554777, 0.319065, -0.057078, -0.379447, 0.021796, -0.062856, 0.068448, -0.136143, -0.094443, -0.102375, -0.093136, -0.14292, 0.116962, 0.110889, 0.111619, 0.098619, 0.114469, 0.10893, 0.1069, 0.104908, 0.10544, 0.104201]"
Cc1nn(-c2ccc(Cl)c(Cl)c2)c(NC(N)=O)c1C,"[-0.370904, 0.204118, -0.385082, 0.020796, 0.178238, -0.168112, -0.120178, 0.082314, -0.104121, 0.108839, -0.090335, -0.203742, 0.193271, -0.485699, 0.75059, -0.74075, -0.603319, -0.085035, -0.326974, 0.126156, 0.131381, 0.121704, 0.128358, 0.138726, 0.152129, 0.305495, 0.34187, 0.353274, 0.113769, 0.121069, 0.112152]"
CC(C)Cc1csc(NC(=O)c2cccs2)c1C(=O)O,"[-0.366286, 0.137657, -0.369028, -0.207622, 0.100775, -0.266479, 0.061307, 0.178427, -0.390708, 0.571863, -0.511004, -0.130575, -0.120106, -0.110366, -0.178775, 0.114122, -0.288354, 0.667849, -0.531585, -0.531853, 0.107644, 0.107244, 0.102637, 0.042784, 0.101254, 0.106993, 0.104729, 0.080311, 0.091831, 0.160386, 0.329372, 0.137736, 0.130416, 0.159671, 0.407734]"
O=C1N[C@@](OC)(C(=O)c2ccccc2)[C@H](O)[C@@]12OC(C=O)=C(C)C2=O,"[-0.500858, 0.536568, -0.463868, 0.246084, -0.290836, -0.134267, 0.355738, -0.42113, -0.029498, -0.093397, -0.099615, -0.06205, -0.096184, -0.086695, 0.109129, -0.507417, 0.001351, -0.239824, 0.146925, 0.307403, -0.369471, -0.037384, -0.34062, 0.366127, -0.420676, 0.331815, 0.09194, 0.113877, 0.091968, 0.100061, 0.112722, 0.110159, 0.113482, 0.116069, 0.099044, 0.373815, 0.075793, 0.133393, 0.133957, 0.12637]"
Cc1csc(N(CC=C(N)N)Cc2cccnc2)n1,"[-0.3774, 0.29203, -0.361894, -0.02153, 0.271596, -0.127875, 0.036625, -0.469257, 0.459456, -0.700236, -0.715581, -0.050769, 0.036331, -0.081776, -0.144576, 0.083496, -0.346893, 0.027424, -0.49623, 0.124892, 0.120532, 0.117986, 0.163347, 0.06741, 0.071077, 0.123286, 0.331135, 0.31954, 0.3341, 0.321438, 0.089215, 0.095726, 0.116424, 0.1191, 0.085293, 0.086557]"
COC1=C(O)[C@H](C)[C@@H](C/C=C(\C)CCC(=O)O)[C@@H](O)C1=O,"[-0.13495, -0.217128, -0.082487, 0.255343, -0.4358, -0.026265, -0.351879, -0.057907, -0.151716, -0.193821, 0.131035, -0.369208, -0.154912, -0.272619, 0.703333, -0.592854, -0.547302, 0.118588, -0.540577, 0.329747, -0.466955, 0.085689, 0.105633, 0.099423, 0.397951, 0.081548, 0.114952, 0.118484, 0.109142, 0.074674, 0.0711, 0.08283, 0.090733, 0.117644, 0.119664, 0.115448, 0.084165, 0.083526, 0.120786, 0.125331, 0.426507, 0.065563, 0.36754]"
Cc1ccc(C)n1N(C)c1ccc(C(F)(F)F)cn1,"[-0.385705, 0.149198, -0.285087, -0.275935, 0.141798, -0.376741, -0.021494, -0.021205, -0.25264, 0.305484, -0.212558, -0.009007, -0.218614, 0.771444, -0.262157, -0.250109, -0.256354, 0.117116, -0.37676, 0.116854, 0.138869, 0.119997, 0.132962, 0.134342, 0.115246, 0.139406, 0.115826, 0.114438, 0.127063, 0.107696, 0.131531, 0.1248, 0.100297]"
COc1cc(Br)cc2cc(C(C)O)oc12,"[-0.130738, -0.185422, 0.194993, -0.302947, 0.130317, -0.146502, -0.215744, 0.052818, -0.296863, 0.192313, 0.23931, -0.41411, -0.566797, -0.187322, 0.079045, 0.112329, 0.101996, 0.101776, 0.134064, 0.134405, 0.16301, 0.048268, 0.122366, 0.120999, 0.133123, 0.385313]"
O=C1CCc2c(OS(=O)(=O)C=Cc3ccccc3)cccc21,"[-0.491612, 0.465497, -0.259579, -0.148421, 0.012027, 0.213886, -0.376552, 1.235271, -0.560903, -0.569571, -0.327774, 0.011727, 0.083767, -0.129284, -0.091984, -0.089506, -0.089692, -0.132182, -0.166857, -0.086799, -0.087809, -0.085985, 0.120911, 0.123102, 0.09794, 0.104052, 0.172622, 0.129557, 0.113114, 0.111689, 0.110183, 0.111318, 0.113737, 0.136913, 0.114146, 0.113051]"
CC(=O)NC(Nc1ccc(F)cc1)C(=O)c1cccs1,"[-0.474574, 0.645891, -0.601517, -0.465374, 0.175248, -0.437426, 0.208885, -0.170751, -0.209138, 0.275473, -0.173678, -0.212268, -0.172792, 0.359708, -0.447287, -0.127174, -0.077993, -0.113232, -0.146392, 0.105423, 0.141034, 0.14846, 0.156939, 0.31705, 0.060189, 0.278817, 0.118557, 0.138439, 0.141141, 0.126796, 0.134781, 0.136692, 0.160072]"
CS(=O)(=O)Oc1ccccc1S(N)(=O)=O,"[-0.550172, 1.304611, -0.549146, -0.565213, -0.376554, 0.294064, -0.208306, -0.039195, -0.107183, -0.059772, -0.217014, 1.251513, -0.792535, -0.588338, -0.594057, 0.205263, 0.18077, 0.194477, 0.145122, 0.117059, 0.11962, 0.128166, 0.35644, 0.35038]"
CCOC(=O)C1=C(NC(N)=O)CN(C(=O)OC(C)(C)C)C1,"[-0.364347, 0.120743, -0.272563, 0.576109, -0.579259, -0.270723, 0.277302, -0.436618, 0.745716, -0.729022, -0.604997, -0.08584, -0.237623, 0.67283, -0.589255, -0.353061, 0.452873, -0.433689, -0.436845, -0.424131, -0.01786, 0.114947, 0.115848, 0.114502, 0.062477, 0.065825, 0.316586, 0.362263, 0.357256, 0.101995, 0.112592, 0.121797, 0.124871, 0.127731, 0.122554, 0.12778, 0.12168, 0.121565, 0.122092, 0.12074, 0.071627, 0.083534]"
C=C1CC[C@@H](c2ccc(CN=C(N)N)cc2)C(=O)O1,"[-0.502787, 0.321714, -0.224659, -0.129528, -0.160553, 0.076101, -0.153461, -0.137678, 0.083239, 0.010416, -0.611035, 0.611035, -0.734425, -0.728098, -0.156624, -0.146553, 0.610717, -0.561782, -0.283269, 0.167181, 0.165881, 0.104736, 0.126543, 0.093011, 0.100878, 0.121695, 0.110774, 0.108363, 0.062015, 0.06388, 0.33737, 0.332271, 0.341997, 0.349953, 0.113341, 0.117342]"
S=C(N(CC)C)NN=C(c1ncccc1)c1ccccc1,"[-0.634388, 0.354778, -0.050508, 0.029697, -0.351756, -0.220267, -0.197529, -0.171444, 0.095722, 0.19132, -0.350913, 0.094625, -0.154253, -0.030289, -0.176714, 0.034652, -0.134096, -0.088063, -0.093399, -0.087942, -0.119301, 0.07567, 0.072951, 0.107055, 0.117601, 0.109975, 0.111817, 0.104751, 0.11341, 0.26046, 0.089324, 0.119985, 0.112778, 0.125326, 0.112666, 0.106395, 0.103985, 0.108862, 0.107057]"
O=c1nc2oc(C#CCCCC)cc2cn1[C@@H]1O[C@H](CO)[C@@H](O)C1,"[-0.566938, 0.627351, -0.549214, 0.433294, -0.211274, 0.277045, -0.238489, 0.005633, -0.098906, -0.116413, -0.0782, -0.328554, -0.251928, -0.122642, 0.071884, -0.173888, 0.309604, -0.327739, 0.100201, 0.037106, -0.545502, 0.212978, -0.576621, -0.277562, 0.106757, 0.105786, 0.074385, 0.071519, 0.065052, 0.066413, 0.100496, 0.100667, 0.096363, 0.165744, 0.121589, 0.057623, 0.058453, 0.070404, 0.060553, 0.383857, 0.04628, 0.383839, 0.131197, 0.1218]"
c1cncc(C2NC3c4c(ccc5ccccc45)OCC3CO2)c1,"[-0.144361, 0.08495, -0.343841, 0.05881, -0.021212, 0.287147, -0.519294, 0.130915, -0.145918, 0.222399, -0.198452, -0.126096, 0.048335, -0.132454, -0.117923, -0.08917, -0.146539, 0.055692, -0.246219, 0.036243, -0.096141, 0.046235, -0.322426, -0.076424, 0.118405, 0.08367, 0.093087, 0.030944, 0.234248, 0.039695, 0.130617, 0.112531, 0.104885, 0.105377, 0.104866, 0.101494, 0.072912, 0.085428, 0.086328, 0.073014, 0.05901, 0.119236]"
CN(C)CCNc1ncccc1CNc1ncnc2cccc(F)c12,"[-0.225031, -0.120977, -0.230338, -0.062571, -0.004279, -0.408641, 0.327062, -0.411387, 0.087557, -0.202539, -0.078882, -0.074758, 0.004717, -0.368934, 0.41321, -0.493797, 0.280066, -0.456391, 0.265392, -0.196471, -0.026882, -0.254891, 0.289854, -0.129629, -0.22119, 0.09634, 0.096668, 0.074197, 0.097911, 0.095752, 0.07676, 0.07405, 0.058417, 0.065485, 0.077169, 0.251031, 0.080541, 0.113964, 0.104879, 0.083929, 0.079837, 0.307746, 0.079509, 0.125262, 0.112277, 0.148006]"
Cc1ccc(S(=O)C2CCN(C(=O)OC(C)(C)C)C2)nn1,"[-0.406058, 0.282764, -0.131898, -0.079066, 0.06812, 0.504994, -0.588169, -0.090441, -0.163344, -0.003237, -0.232889, 0.667263, -0.598287, -0.359794, 0.455579, -0.436945, -0.436652, -0.421925, -0.031589, -0.191738, -0.223976, 0.135406, 0.139212, 0.134851, 0.139466, 0.140518, 0.099277, 0.095482, 0.091976, 0.0693, 0.080855, 0.128349, 0.125988, 0.122598, 0.121176, 0.128019, 0.122875, 0.119823, 0.120695, 0.121022, 0.082176, 0.098222]"
Cc1ccc2[nH]cc(S(=O)(=O)c3cc(F)cc(F)c3)c(=O)c2c1,"[-0.376309, 0.15239, -0.117652, -0.195071, 0.199195, -0.259058, 0.135563, -0.329403, 1.082883, -0.602332, -0.56543, -0.034683, -0.214617, 0.337448, -0.153249, -0.339263, 0.33615, -0.155111, -0.250432, 0.408487, -0.493782, -0.095621, -0.144929, 0.120905, 0.122669, 0.123854, 0.118148, 0.128275, 0.320025, 0.131309, 0.155979, 0.180041, 0.156862, 0.116757]"
CCc1c(C(=O)Nc2nc(-c3ccoc3)n[nH]2)[nH]c(C)c1C(C)=O,"[-0.318627, -0.113474, 0.057839, -0.075787, 0.52545, -0.494634, -0.47459, 0.485749, -0.515279, 0.306606, -0.0605, -0.229822, 0.023434, -0.125121, 0.012223, -0.334135, -0.228107, -0.307069, 0.295355, -0.409688, -0.266466, 0.528165, -0.460884, -0.511721, 0.104216, 0.108534, 0.097149, 0.090149, 0.075257, 0.324765, 0.150165, 0.121, 0.127033, 0.325482, 0.329832, 0.128048, 0.14335, 0.14274, 0.140992, 0.143965, 0.138409]"
CCC1(CC)CN(C(CC)(CC)C(=O)O)c2cc(O)ccc2O1,"[-0.310872, -0.163846, 0.267658, -0.159174, -0.317156, -0.132784, -0.184654, 0.088332, -0.142445, -0.318422, -0.131861, -0.317189, 0.618004, -0.536031, -0.508354, 0.103336, -0.328737, 0.321514, -0.511377, -0.286528, -0.177196, 0.150272, -0.273973, 0.097648, 0.098441, 0.097429, 0.080031, 0.078378, 0.079371, 0.07955, 0.104751, 0.101623, 0.100697, 0.077002, 0.094755, 0.092358, 0.089873, 0.108961, 0.113434, 0.10546, 0.081952, 0.084822, 0.093264, 0.097393, 0.103114, 0.415685, 0.12819, 0.394025, 0.123242, 0.130034]"
CC(=O)O[C@@H](C)c1cc(C)c(N=CN(C)C)c(C)c1,"[-0.495497, 0.68812, -0.569777, -0.318391, 0.222243, -0.40076, 0.022681, -0.222673, 0.077555, -0.358573, 0.093202, -0.389563, 0.195627, -0.074041, -0.219639, -0.234365, 0.081294, -0.352283, -0.210077, 0.14879, 0.15812, 0.155738, 0.05217, 0.125764, 0.11843, 0.121619, 0.108401, 0.114878, 0.111396, 0.115639, 0.074426, 0.106559, 0.105589, 0.094684, 0.094473, 0.108575, 0.108104, 0.113178, 0.110037, 0.110523, 0.107824]"
CC(C)N(CC(=O)O)C(=O)NCOc1ccccc1,"[-0.404332, 0.233231, -0.392379, -0.29774, -0.168153, 0.677912, -0.556266, -0.544466, 0.650883, -0.573515, -0.491665, 0.196794, -0.307075, 0.266577, -0.202766, -0.06895, -0.127263, -0.066192, -0.21995, 0.114146, 0.107247, 0.121962, 0.044284, 0.116309, 0.092337, 0.113965, 0.110212, 0.118956, 0.432031, 0.323859, 0.070035, 0.067849, 0.125692, 0.103164, 0.102594, 0.103025, 0.127649]"
N#CCc1ncc(Cc2cccc(Br)c2)o1,"[-0.458042, 0.345162, -0.246693, 0.386788, -0.421677, -0.118331, 0.222458, -0.238059, 0.133089, -0.161754, -0.062256, -0.153286, 0.127049, -0.142105, -0.204022, -0.22474, 0.174561, 0.163856, 0.145808, 0.119788, 0.130212, 0.116441, 0.11126, 0.126068, 0.128426]"
OCc1nc2cccc(F)c2n1C1(c2ccccc2)CC1,"[-0.517836, 0.043013, 0.277315, -0.489908, 0.173845, -0.183498, -0.081669, -0.25204, 0.219427, -0.142467, -0.025995, -0.115917, 0.188187, 0.0263, -0.14412, -0.090103, -0.103721, -0.087148, -0.128254, -0.258721, -0.26611, 0.375471, 0.08271, 0.080312, 0.12512, 0.109683, 0.142282, 0.106088, 0.104869, 0.103784, 0.104547, 0.101703, 0.133351, 0.130541, 0.130534, 0.128424]"
O=C(OC)[C@H]1[C@@H]2C(=O)C(C)=C(CO)[C@@H]2CCCCC1,"[-0.54834, 0.595368, -0.269135, -0.122536, -0.128487, -0.140425, 0.400808, -0.444771, -0.032777, -0.349727, 0.00906, 0.089804, -0.537552, -0.030162, -0.141879, -0.129508, -0.119139, -0.113298, -0.13059, 0.105664, 0.104578, 0.098527, 0.084718, 0.100217, 0.118098, 0.116021, 0.120293, 0.057703, 0.08519, 0.378114, 0.065589, 0.076546, 0.072404, 0.070417, 0.063644, 0.064142, 0.065929, 0.068236, 0.071471, 0.080779, 0.075005]"
CC(C)=C[C@@H]1C[C@@H](C(=O)O)[C@@H]2CN(C[C@@H](O)CCO)C(=N)N12,"[-0.374275, 0.213599, -0.380841, -0.282712, 0.170256, -0.187311, -0.153666, 0.670982, -0.56057, -0.539977, 0.104413, -0.085765, -0.230271, -0.103887, 0.237257, -0.560949, -0.271666, 0.130242, -0.558266, 0.486982, -0.753867, -0.286919, 0.11288, 0.115218, 0.115569, 0.111109, 0.111786, 0.117026, 0.10006, 0.055685, 0.099642, 0.094906, 0.108157, 0.420255, 0.048592, 0.068687, 0.08986, 0.087237, 0.073978, 0.051234, 0.371601, 0.09373, 0.084163, 0.066524, 0.041151, 0.366209, 0.311954]"
O=C(O)c1nn(CC(F)(F)C(F)F)cc1Cl,"[-0.517437, 0.642454, -0.534612, -0.057224, -0.300147, 0.214353, -0.212176, 0.414292, -0.199487, -0.204594, 0.301094, -0.182069, -0.188495, -0.149286, 0.051296, -0.049481, 0.414855, 0.149117, 0.159031, 0.083137, 0.165378]"
O=C1OC=C/C1=C\C=C1/C(=C)CC[C@H]2[C@@]1(C)CC[C@@H](O)[C@]2(CO)C,"[-0.503596, 0.564443, -0.26266, 0.081695, -0.264746, -0.087626, -0.026312, -0.158057, 0.045361, 0.12528, -0.356182, -0.160798, -0.152477, -0.067063, 0.124389, -0.377065, -0.176143, -0.200581, 0.210947, -0.594979, 0.057827, 0.065134, -0.510837, -0.377173, 0.121355, 0.145308, 0.10224, 0.107629, 0.13591, 0.136819, 0.091136, 0.086144, 0.085027, 0.067807, 0.055312, 0.115344, 0.105174, 0.112926, 0.078846, 0.078693, 0.077928, 0.091178, 0.038205, 0.353956, 0.048429, 0.058624, 0.379067, 0.110773, 0.111033, 0.106356]"
Cc1c(O)oc(-c2ccccc2Br)nc1=O,"[-0.308699, -0.228647, 0.476286, -0.471537, -0.295614, 0.456359, -0.062217, -0.081581, -0.091804, -0.057537, -0.137804, 0.093985, -0.104794, -0.513026, 0.561198, -0.516084, 0.123324, 0.119796, 0.122101, 0.4252, 0.127462, 0.117028, 0.117687, 0.128919]"
S(=O)(=O)(Oc1cc2occ(C3CCCCC3)c(=O)c2cc1)N,"[1.384045, -0.554402, -0.553088, -0.394485, 0.328799, -0.31641, 0.264754, -0.157742, 0.077566, -0.139143, 0.030709, -0.154893, -0.11692, -0.122504, -0.119127, -0.156297, 0.392807, -0.500444, -0.156323, -0.034897, -0.239865, -0.797122, 0.168457, 0.115468, 0.065158, 0.073221, 0.061386, 0.064789, 0.064514, 0.066418, 0.063325, 0.065552, 0.062335, 0.06546, 0.071565, 0.120614, 0.143863, 0.385763, 0.377098]"
COc1c(Cl)ccc(Cl)c1-c1nnc(CN)o1,"[-0.125943, -0.224122, 0.200923, 0.040392, -0.088755, -0.099183, -0.155682, 0.143866, -0.095384, -0.152513, 0.355055, -0.276491, -0.313709, 0.37119, -0.022877, -0.662837, -0.234912, 0.114246, 0.092877, 0.08702, 0.136072, 0.142995, 0.10947, 0.077886, 0.290523, 0.289893]"
Cc1c(C(=O)O)c(N)c(-c2ccccc2Cl)n1C,"[-0.388178, 0.210932, -0.355849, 0.666509, -0.593259, -0.554334, 0.204466, -0.641912, -0.10063, 0.011182, -0.116096, -0.102168, -0.085178, -0.160627, 0.1049, -0.121799, 0.004766, -0.219685, 0.129241, 0.133328, 0.125276, 0.413942, 0.317744, 0.314961, 0.11326, 0.10724, 0.11212, 0.126027, 0.121851, 0.116939, 0.105028]"
CN1C(Nc2ccccc2)=NC(=O)C1c1cccc(F)c1,"[-0.214384, -0.187028, 0.500783, -0.37447, 0.237648, -0.208245, -0.078562, -0.121314, -0.071163, -0.186189, -0.59552, 0.546352, -0.521268, -0.053041, 0.101815, -0.1751, -0.052357, -0.242295, 0.311269, -0.16784, -0.27397, 0.126689, 0.10253, 0.109345, 0.31784, 0.12177, 0.105716, 0.105799, 0.107474, 0.123673, 0.103821, 0.110647, 0.110526, 0.140663, 0.138387]"
CCOC(=O)c1cc(C#N)c(=O)n2c1N(Cc1ccccc1F)CC2,"[-0.377878, 0.128734, -0.29733, 0.581458, -0.524419, -0.252552, -0.017331, -0.152548, 0.302217, -0.465387, 0.486121, -0.533295, -0.145808, 0.306784, -0.135462, -0.067834, -0.055649, -0.123044, -0.117355, -0.064286, -0.221154, 0.250945, -0.143917, -0.038359, -0.021537, 0.121096, 0.116516, 0.115632, 0.063373, 0.069555, 0.141722, 0.102336, 0.106422, 0.112801, 0.110128, 0.11357, 0.140521, 0.08831, 0.093698, 0.098802, 0.104402]"
Cc1c(CCC(=O)O)c(=O)c2cccc(C(C)C)c2n1C(C)C,"[-0.40046, 0.220153, -0.165001, -0.11342, -0.307432, 0.698672, -0.536147, -0.564125, 0.392504, -0.514193, -0.108522, -0.100435, -0.108865, -0.122476, 0.002508, 0.085258, -0.357307, -0.36792, 0.11701, -0.218222, 0.235592, -0.391331, -0.399222, 0.133444, 0.132238, 0.142001, 0.097126, 0.083713, 0.123602, 0.129097, 0.413772, 0.111004, 0.106771, 0.104356, 0.051599, 0.103794, 0.106483, 0.108724, 0.108924, 0.109578, 0.101495, 0.049041, 0.12246, 0.11062, 0.12723, 0.113158, 0.116706, 0.116444]"
S1(=O)(=O)Cc2nn(-c3c(C)cccc3)c(NC(=O)C(C)C)c2C1,"[1.162537, -0.607084, -0.600578, -0.343402, 0.160716, -0.333598, 0.041779, 0.078234, 0.107142, -0.36848, -0.14997, -0.088802, -0.096582, -0.166269, 0.223701, -0.447241, 0.553319, -0.499647, -0.01034, -0.350105, -0.350818, -0.138387, -0.29972, 0.165697, 0.163762, 0.124124, 0.120906, 0.124082, 0.114741, 0.108888, 0.111344, 0.12625, 0.303753, 0.078845, 0.108771, 0.110503, 0.111107, 0.118588, 0.117709, 0.10384, 0.153161, 0.157522]"
O=S(=O)(Nc1ncccc1Cl)c1cccc(Cl)c1F,"[-0.536078, 1.190674, -0.553234, -0.569478, 0.336117, -0.383423, 0.103792, -0.145872, -0.088131, 0.020853, -0.070532, -0.228188, -0.063674, -0.08515, -0.096048, 0.031313, -0.075862, 0.243165, -0.120173, 0.335384, 0.095085, 0.128449, 0.134247, 0.133265, 0.127428, 0.136069]"
S1(=O)(=O)N2[C@@H]([C@@]3(O)O[C@@H](C)C(=O)N3CC1)CCC2,"[1.158228, -0.576738, -0.589317, -0.326112, 0.020575, 0.53076, -0.599161, -0.374763, 0.145331, -0.382157, 0.461917, -0.532282, -0.306046, 0.042656, -0.33262, -0.144901, -0.136227, 0.014419, 0.067877, 0.410206, 0.0733, 0.126021, 0.1273, 0.125506, 0.086861, 0.100863, 0.153822, 0.16643, 0.093932, 0.090488, 0.082687, 0.089635, 0.058777, 0.072733]"
O=C(Nc1cc[nH]c(=O)n1)c1sc2ccccc2c1Cl,"[-0.461738, 0.586156, -0.435664, 0.485166, -0.373019, 0.162361, -0.37902, 0.684618, -0.598216, -0.531903, -0.188622, 0.074048, 0.022073, -0.128477, -0.080939, -0.098227, -0.113799, 0.000734, 0.066135, -0.064014, 0.308987, 0.149296, 0.119614, 0.338803, 0.124224, 0.109756, 0.112575, 0.109093]"
Cc1nccc(C2CC3CCN(S(=O)(=O)N(C)C)CC3O2)n1,"[-0.438746, 0.478408, -0.441848, 0.158393, -0.246857, 0.243429, 0.139088, -0.221054, -0.018335, -0.17714, -0.009549, -0.323458, 1.156385, -0.556407, -0.556521, -0.233538, -0.210688, -0.212301, -0.071147, 0.151773, -0.330661, -0.45679, 0.135378, 0.14284, 0.141199, 0.089349, 0.133712, 0.07124, 0.100929, 0.095766, 0.068337, 0.085088, 0.095871, 0.083656, 0.064052, 0.121256, 0.091685, 0.117445, 0.116962, 0.091915, 0.121204, 0.092515, 0.081693, 0.035474]"
Nc1nc2c(c(=O)[nH]1)C(c1ccccc1Br)CC(=O)N2,"[-0.708342, 0.630781, -0.606438, 0.407525, -0.311471, 0.542634, -0.555194, -0.478963, 0.033522, 0.042622, -0.12051, -0.095963, -0.090781, -0.138797, 0.061702, -0.131689, -0.297145, 0.615812, -0.550273, -0.425546, 0.363821, 0.367912, 0.341379, 0.068153, 0.10546, 0.106181, 0.110447, 0.118807, 0.133001, 0.129651, 0.331703]"
Nc1ncnc2c1nc(N)n2C1OC(CO)C(O)C1O,"[-0.641763, 0.423474, -0.5191, 0.255116, -0.486778, 0.272708, -0.043443, -0.540561, 0.517634, -0.665133, -0.242603, 0.243609, -0.321476, 0.087065, 0.048107, -0.548449, 0.150463, -0.549183, 0.133197, -0.54862, 0.34187, 0.346241, 0.072738, 0.304007, 0.34938, 0.067715, 0.051361, 0.064042, 0.079518, 0.381348, 0.071581, 0.389001, 0.071197, 0.38574]"
O=c1c([C@@H]2[C@](C=C)(C)C[C@H](C)C[C@@H]2C)c(O)n(O)cc1,"[-0.526667, 0.423019, -0.228494, -0.044079, 0.163621, -0.07077, -0.351845, -0.37726, -0.206405, 0.083052, -0.361599, -0.194638, 0.062487, -0.3638, 0.337211, -0.429036, 0.037532, -0.422002, -0.001401, -0.290437, 0.062547, 0.090908, 0.123668, 0.132155, 0.096284, 0.100566, 0.107303, 0.079644, 0.071637, 0.047058, 0.10115, 0.100982, 0.097699, 0.074532, 0.072417, 0.044922, 0.097, 0.091692, 0.104042, 0.391592, 0.391777, 0.131777, 0.150159]"
CN1Cc2c(N)ccc(Br)c2C(O)C1,"[-0.226416, -0.178625, -0.053685, -0.068452, 0.247673, -0.664908, -0.208982, -0.135533, 0.050507, -0.157929, -0.027606, 0.205749, -0.554425, -0.110369, 0.103486, 0.100579, 0.079559, 0.079472, 0.073792, 0.330682, 0.308601, 0.121133, 0.12039, 0.02972, 0.374788, 0.081099, 0.079698]"
CSc1cncc(S(N)(=O)=O)c1OC1CC1,"[-0.350958, -0.040127, -0.077465, 0.087166, -0.318112, 0.108486, -0.247303, 1.253396, -0.80285, -0.581893, -0.577436, 0.266732, -0.259798, 0.164911, -0.283726, -0.258974, 0.13535, 0.15026, 0.13804, 0.098826, 0.094342, 0.363701, 0.362939, 0.079859, 0.120454, 0.121498, 0.132545, 0.12014]"
Nc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n(O)c1O,"[-0.65105, 0.222739, -0.518906, 0.392111, -0.384949, 0.251442, -0.154385, -0.124848, 0.126619, -0.113944, -0.173308, 0.774346, -0.241992, -0.256048, -0.255709, -0.182148, -0.060472, -0.411635, 0.090688, -0.458157, 0.325099, 0.320972, 0.320449, 0.122874, 0.134201, 0.137175, 0.370666, 0.39817]"
O=C1CCNC(c2sccc2C(F)(F)F)C1,"[-0.499614, 0.533051, -0.286022, 0.042027, -0.46351, 0.147147, -0.008292, 0.101409, -0.177337, -0.116529, -0.199624, 0.783601, -0.257622, -0.244762, -0.255958, -0.33185, 0.132045, 0.124386, 0.06714, 0.048394, 0.241574, 0.057307, 0.161037, 0.139667, 0.130234, 0.132103]"
CC(NC1CCCCC1O)c1sccc1Br,"[-0.377539, 0.186163, -0.469368, 0.105239, -0.172669, -0.124851, -0.115848, -0.205924, 0.22152, -0.575878, -0.062379, 0.083297, -0.187181, -0.161971, 0.03424, -0.108759, 0.111785, 0.117274, 0.118378, 0.036077, 0.237617, 0.046319, 0.074039, 0.068843, 0.066801, 0.067218, 0.066128, 0.068803, 0.08186, 0.073488, 0.030494, 0.374633, 0.15669, 0.13546]"
COc1ccc(-n2c(CSc3nc[nH]n3)nc3ccccc23)cc1,"[-0.132141, -0.219618, 0.261555, -0.196476, -0.129578, 0.142748, -0.141817, 0.322716, -0.221334, -0.034524, 0.252568, -0.448814, 0.168459, -0.119131, -0.32619, -0.495895, 0.150646, -0.159317, -0.12252, -0.104698, -0.180168, 0.096423, -0.125876, -0.217724, 0.111365, 0.099283, 0.093585, 0.128093, 0.124202, 0.15063, 0.139317, 0.124921, 0.315003, 0.12292, 0.10355, 0.104144, 0.116263, 0.124654, 0.122774]"
Cc1cc(C)cc(N(C)c2ncc(CN)cc2Cl)c1,"[-0.37333, 0.182186, -0.248567, 0.181115, -0.371218, -0.261473, 0.181851, -0.160406, -0.202525, 0.25916, -0.379373, 0.037136, -0.002634, 0.036984, -0.689199, -0.160756, 0.02258, -0.089216, -0.260095, 0.116297, 0.118918, 0.11947, 0.109366, 0.115773, 0.11867, 0.117284, 0.125877, 0.095216, 0.104818, 0.111289, 0.08921, 0.067161, 0.070918, 0.282559, 0.282069, 0.129112, 0.123771]"
CCOC(C)c1noc(COn2nnc3ccccc23)n1,"[-0.375816, 0.105987, -0.295152, 0.186194, -0.393086, 0.275206, -0.239373, -0.087589, 0.360363, -0.056413, -0.165273, 0.120851, -0.121989, -0.203712, 0.105345, -0.126056, -0.086436, -0.065277, -0.138036, 0.039533, -0.461433, 0.113333, 0.118308, 0.107213, 0.046225, 0.058497, 0.061664, 0.124277, 0.127407, 0.121253, 0.121743, 0.140464, 0.129545, 0.108882, 0.114791, 0.128558]"
Cc1ccc(NC(=O)NS(=O)(=O)C2CCCCCC2=O)c(C)c1,"[-0.372636, 0.14941, -0.165601, -0.176581, 0.164319, -0.463419, 0.710544, -0.557161, -0.633163, 1.210728, -0.576649, -0.550843, -0.269174, -0.141375, -0.119767, -0.135071, -0.106603, -0.264488, 0.501017, -0.453838, 0.067025, -0.366755, -0.223604, 0.116425, 0.115946, 0.115778, 0.109222, 0.126756, 0.316453, 0.355552, 0.145535, 0.093402, 0.106283, 0.08294, 0.077898, 0.076238, 0.072386, 0.081021, 0.07766, 0.123098, 0.109625, 0.115015, 0.126969, 0.117179, 0.112304]"
CC1CCc2noc(C3CCN(C(=O)c4n[nH]cc4Cl)CC3)c2C1,"[-0.367462, 0.082832, -0.154129, -0.170363, 0.176443, -0.311074, -0.075148, 0.146613, -0.019983, -0.178266, -0.015675, -0.163281, 0.469562, -0.546738, 0.000506, -0.275925, -0.09159, -0.091547, 0.000242, -0.055728, -0.022603, -0.178013, -0.126985, -0.160621, 0.103678, 0.104165, 0.104509, 0.050658, 0.079346, 0.081349, 0.098164, 0.100025, 0.076525, 0.093775, 0.095003, 0.096818, 0.072494, 0.331408, 0.14766, 0.073239, 0.0841, 0.093806, 0.073486, 0.084798, 0.083929]"
NCCC(c1ccccn1)c1ccc(Br)s1,"[-0.687551, 0.075266, -0.204249, -0.055911, 0.233653, -0.191926, -0.027375, -0.15726, 0.09997, -0.386413, 0.015871, -0.16126, -0.160782, 0.003861, -0.067794, 0.041436, 0.276588, 0.27917, 0.05359, 0.061651, 0.088234, 0.078198, 0.093728, 0.114497, 0.109644, 0.115406, 0.083448, 0.134531, 0.141777]"
CC(C)C(CN)C(=O)N1CCC(c2ccccc2)C1,"[-0.362399, 0.110285, -0.36392, -0.176775, 0.06056, -0.693791, 0.477177, -0.559276, -0.190499, -0.013096, -0.174964, -0.021626, 0.069546, -0.138325, -0.080242, -0.112699, -0.089825, -0.159281, -0.057503, 0.107125, 0.100862, 0.102882, 0.029444, 0.101001, 0.105565, 0.107812, 0.073418, 0.066869, 0.060131, 0.275671, 0.284643, 0.081215, 0.067097, 0.084802, 0.08672, 0.071517, 0.102334, 0.103234, 0.102474, 0.101774, 0.104196, 0.084188, 0.071682]"
O=C1N(C(=O)CCCCC)C/C1=C(/CN=[N+]=[N-])C,"[-0.476529, 0.501025, -0.24468, 0.568172, -0.508475, -0.277242, -0.108009, -0.128604, -0.073692, -0.331149, -0.057779, -0.167742, 0.157089, -0.05419, -0.281469, 0.384415, -0.253197, -0.374291, 0.119009, 0.113414, 0.073963, 0.074799, 0.066026, 0.067673, 0.062569, 0.063984, 0.096783, 0.095727, 0.096602, 0.101772, 0.101564, 0.106201, 0.097144, 0.128412, 0.133118, 0.127591]"
O=C(N(c1ccccc1)C1=C(N)C(=O)c2c(cccc2)C1=O)C,"[-0.565831, 0.590616, -0.208909, 0.170846, -0.140642, -0.087077, -0.100171, -0.08995, -0.170221, -0.073012, 0.143698, -0.57435, 0.374212, -0.422904, -0.056687, -0.033415, -0.090562, -0.070321, -0.084223, -0.08125, 0.350562, -0.441032, -0.474643, 0.121733, 0.104988, 0.105591, 0.104898, 0.120608, 0.338617, 0.328775, 0.117583, 0.113325, 0.113223, 0.115663, 0.152596, 0.14772, 0.149948]"
Ic1c(=O)[nH]c(=O)n(C2C=CC(O)C2)c1,"[-0.039328, -0.203237, 0.570576, -0.533543, -0.466219, 0.635818, -0.578726, -0.14596, 0.131256, -0.154243, -0.176838, 0.276368, -0.573157, -0.269266, 0.069386, 0.349103, 0.085809, 0.132088, 0.128776, 0.048472, 0.373427, 0.11075, 0.105806, 0.122878]"
O=c1nc(N)ccn1[C@]1(C#N)O[C@H](CO)[C@@H](O)[C@]1(O)C,"[-0.553395, 0.643374, -0.604667, 0.531289, -0.643549, -0.359844, 0.116798, -0.213568, 0.277678, 0.232733, -0.385532, -0.326269, 0.113634, 0.049264, -0.544611, 0.108016, -0.541765, 0.249167, -0.544513, -0.415723, 0.357164, 0.351393, 0.154984, 0.117171, 0.064398, 0.075047, 0.077905, 0.370269, 0.078964, 0.384736, 0.382911, 0.134825, 0.128181, 0.133537]"
CSc1ncc(Br)c(C(=O)Nc2ncccn2)n1,"[-0.353367, -0.020727, 0.334854, -0.342599, 0.11678, -0.002794, -0.059147, 0.126933, 0.53062, -0.483662, -0.432139, 0.545918, -0.451959, 0.163813, -0.230065, 0.150739, -0.412145, -0.365362, 0.14027, 0.15828, 0.140084, 0.115622, 0.299819, 0.095594, 0.133232, 0.101407]"
CCOc1ccc2ccccc2c1C(=O)NCC(C)(O)COC,"[-0.376228, 0.114989, -0.247441, 0.247345, -0.2139, -0.101281, 0.048989, -0.134012, -0.110258, -0.082133, -0.141846, 0.068915, -0.210237, 0.557247, -0.578614, -0.411551, -0.058968, 0.339883, -0.429192, -0.591838, -0.04441, -0.240745, -0.126657, 0.122162, 0.123329, 0.111215, 0.074026, 0.056522, 0.127092, 0.112527, 0.106495, 0.104466, 0.10589, 0.108213, 0.312722, 0.076791, 0.100319, 0.103813, 0.115053, 0.119842, 0.372539, 0.06245, 0.051298, 0.095729, 0.078622, 0.080828]"
CN1CC(C(=O)NC2CC2)C2(CCc3ccccc3C2=O)C1,"[-0.23759, -0.163111, -0.050594, -0.14863, 0.542462, -0.585452, -0.434146, 0.155158, -0.266438, -0.264673, 0.007918, -0.173992, -0.174727, 0.11622, -0.163109, -0.06223, -0.114508, -0.076177, -0.102644, 0.401338, -0.45033, -0.073395, 0.084013, 0.095615, 0.09868, 0.067472, 0.067167, 0.098747, 0.286504, 0.083771, 0.119058, 0.114535, 0.121162, 0.115939, 0.08981, 0.090262, 0.094588, 0.098796, 0.113187, 0.108174, 0.11077, 0.104807, 0.084033, 0.071561]"
Cn1cnc(S(=O)(=O)NCC(=O)N2CC(C)(C)C2(C)C)c1,"[-0.235646, 0.091208, 0.096591, -0.370255, -0.066079, 1.172954, -0.597303, -0.600126, -0.529717, -0.081925, 0.508272, -0.54212, -0.240214, -0.086079, 0.157883, -0.380388, -0.380523, 0.280573, -0.410555, -0.401903, -0.092311, 0.134253, 0.12178, 0.124112, 0.126961, 0.285811, 0.103555, 0.095971, 0.083404, 0.083865, 0.113175, 0.108885, 0.113775, 0.113159, 0.110018, 0.112828, 0.121507, 0.117561, 0.12374, 0.119202, 0.115228, 0.12348, 0.155394]"
COC(=O)C1C(C)=NC(C(=O)NCc2ccccc2OC)=C1C,"[-0.12798, -0.257705, 0.608481, -0.505463, -0.255118, 0.344681, -0.42223, -0.408427, -0.021293, 0.510528, -0.552669, -0.399476, 0.0099, -0.039589, -0.116404, -0.139356, -0.07657, -0.245338, 0.211307, -0.20759, -0.130145, 0.136326, -0.379328, 0.112434, 0.105835, 0.104595, 0.159449, 0.135376, 0.144141, 0.136964, 0.286131, 0.07968, 0.086354, 0.10946, 0.102669, 0.103541, 0.113853, 0.108301, 0.09607, 0.093723, 0.130728, 0.125371, 0.128781]"
Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12,"[-0.393957, 0.087168, 0.013462, -0.333714, 0.058875, 0.023293, -0.098867, -0.090197, -0.066383, -0.132482, 1.112487, -0.562672, -0.568143, -0.334601, -0.003203, -0.193055, 0.018236, -0.437689, -0.028482, 0.162302, -0.397023, 0.037938, 0.118663, 0.133939, 0.132921, 0.096385, 0.090633, 0.11941, 0.119615, 0.10712, 0.072718, 0.076898, 0.080374, 0.086635, 0.063201, 0.059907, 0.238882, 0.064694, 0.066975, 0.047681, 0.116414, 0.119036, 0.114607]"
N#Cc1ccnc(C=Cc2cn(-c3ccc(F)cc3Cl)nn2)n1,"[-0.388372, 0.258325, 0.24922, -0.210068, 0.162255, -0.379718, 0.414348, -0.191973, -0.074149, 0.121153, -0.122838, 0.095465, 0.059825, -0.103459, -0.217538, 0.324399, -0.150321, -0.274075, 0.121278, -0.07683, -0.116611, -0.227005, -0.400054, 0.152577, 0.102972, 0.133446, 0.117068, 0.161748, 0.135035, 0.153163, 0.170734]"
Nc1ccc2nc(-c3c(F)cccc3Cl)nn2c1,"[-0.673273, 0.257533, -0.177719, -0.159981, 0.255857, -0.51272, 0.315088, -0.157511, 0.297968, -0.142105, -0.24121, -0.031923, -0.187507, 0.154607, -0.099185, -0.403617, 0.19368, -0.179294, 0.338814, 0.333361, 0.134897, 0.145331, 0.145567, 0.118286, 0.130632, 0.144425]"
CCCCC(CC)C(=O)NC(C)c1c(C)noc1C,"[-0.329349, -0.074202, -0.126606, -0.14483, -0.104663, -0.088528, -0.330498, 0.551359, -0.582833, -0.462424, 0.226074, -0.394537, -0.221978, 0.231062, -0.3814, -0.304571, -0.089181, 0.264562, -0.406948, 0.094677, 0.096165, 0.096998, 0.063988, 0.06563, 0.06725, 0.066668, 0.075977, 0.075905, 0.069183, 0.055467, 0.073451, 0.105053, 0.109287, 0.104031, 0.294048, 0.05137, 0.118945, 0.116398, 0.119047, 0.136295, 0.136014, 0.143379, 0.151158, 0.141683, 0.141421]"
Cc1ccc(Br)cc1C(C)(C)N1CCNCC1,"[-0.366969, 0.115032, -0.141722, -0.15195, 0.107418, -0.15181, -0.170764, -0.008034, 0.270517, -0.40507, -0.412514, -0.238565, -0.052522, -0.008347, -0.433079, -0.017763, -0.049898, 0.113145, 0.11764, 0.117896, 0.108191, 0.121251, 0.109617, 0.122969, 0.119857, 0.115096, 0.116069, 0.118671, 0.111801, 0.064704, 0.047922, 0.072538, 0.063895, 0.229725, 0.05151, 0.061872, 0.077654, 0.054018]"
CCCN1CCC2(CC1)NC(C(=O)O)Cc1c2[nH]c2ccccc12,"[-0.326623, -0.101098, -0.035734, -0.23068, -0.008691, -0.21009, 0.223157, -0.231943, -0.012514, -0.479666, 0.016199, 0.660204, -0.555459, -0.545728, -0.179398, -0.076993, 0.061186, -0.327151, 0.168717, -0.201343, -0.113347, -0.135756, -0.134554, -0.037691, 0.099988, 0.098562, 0.100886, 0.058468, 0.067889, 0.06401, 0.058311, 0.034136, 0.065102, 0.096352, 0.101217, 0.101236, 0.083325, 0.050452, 0.072841, 0.255099, 0.084491, 0.420532, 0.09762, 0.091661, 0.293403, 0.117527, 0.099155, 0.098645, 0.10409]"
CCN1CCCC(NC2=CC(=O)OC23CCCCC3)C1,"[-0.350018, 0.022081, -0.209736, -0.03084, -0.140711, -0.187375, 0.139106, -0.333073, 0.219517, -0.497521, 0.609422, -0.585202, -0.357789, 0.24597, -0.206797, -0.106435, -0.121517, -0.113408, -0.205634, -0.085866, 0.109445, 0.103628, 0.106345, 0.036558, 0.062459, 0.036331, 0.072303, 0.074347, 0.077375, 0.084584, 0.087281, 0.045118, 0.300295, 0.170585, 0.084925, 0.102271, 0.076133, 0.07198, 0.068583, 0.064543, 0.0789, 0.053558, 0.089644, 0.111763, 0.069703, 0.057169]"
O=C(O)CCc1nn(-c2ccccc2Cl)c(O)cc1=O,"[-0.540663, 0.694507, -0.558525, -0.302548, -0.150326, 0.109548, -0.228203, -0.00381, 0.064976, -0.157586, -0.081793, -0.064966, -0.145176, 0.094534, -0.087183, 0.413349, -0.472707, -0.415535, 0.379852, -0.524188, 0.411955, 0.140282, 0.113664, 0.109893, 0.103713, 0.139677, 0.117613, 0.119701, 0.138363, 0.407044, 0.174539]"
ON=Cc1cnc(OCC2CCN(Cc3ccccc3)CC2)nc1,"[-0.393763, -0.147148, 0.021263, -0.069187, 0.146793, -0.453225, 0.559243, -0.255558, 0.029474, 0.011288, -0.175881, -0.02226, -0.195551, -0.075874, 0.08931, -0.161707, -0.095293, -0.116924, -0.094537, -0.141001, -0.026259, -0.173346, -0.453122, 0.119364, 0.388262, 0.103242, 0.095668, 0.073713, 0.073997, 0.067325, 0.077107, 0.078334, 0.037096, 0.064281, 0.051003, 0.080457, 0.105517, 0.101071, 0.101609, 0.101141, 0.102094, 0.056346, 0.046069, 0.076328, 0.087618, 0.105627]"
O=C1NC2(Nc3ncccc31)C(=O)Nc1c2ccc(Cl)c1F,"[-0.554907, 0.564765, -0.477584, 0.271116, -0.440546, 0.389704, -0.427653, 0.139086, -0.196624, -0.010411, -0.203501, 0.46762, -0.473191, -0.382953, 0.107082, -0.106211, -0.082296, -0.166511, 0.049469, -0.083315, 0.140166, -0.121758, 0.336008, 0.321195, 0.088212, 0.121664, 0.125177, 0.336488, 0.131529, 0.138182]"
Cc1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)n1C,"[-0.386187, 0.161452, -0.296072, -0.25226, 0.058258, -0.04913, -0.244206, 0.638961, -0.580827, -0.436298, 0.247838, -0.208246, -0.047134, -0.129115, -0.066085, -0.157125, 0.495928, -0.515492, 0.001179, -0.219198, 0.113552, 0.116492, 0.13522, 0.12722, 0.128681, 0.108983, 0.099591, 0.346691, 0.130114, 0.109941, 0.112398, 0.117584, 0.110234, 0.118917, 0.108142]"
CC(C)(C)OC(=O)N1CC(O)(c2ccccc2F)C1,"[-0.42457, 0.455138, -0.437274, -0.436204, -0.359953, 0.67684, -0.592343, -0.250577, -0.116624, 0.317001, -0.5653, -0.130893, -0.103374, -0.119946, -0.065491, -0.232477, 0.270782, -0.150046, -0.103102, 0.12142, 0.122734, 0.121847, 0.125949, 0.129171, 0.12384, 0.123691, 0.126791, 0.120732, 0.093296, 0.102996, 0.380501, 0.109843, 0.108772, 0.111002, 0.142681, 0.097561, 0.105585]"
CCOc1ccccc1C/N=c1/c(OCC)c(O)c1=O,"[-0.361321, 0.114654, -0.252668, 0.227008, -0.235104, -0.074514, -0.149485, -0.125491, -0.036512, 0.000153, -0.332306, 0.055615, 0.095803, -0.180612, 0.116658, -0.375484, 0.085759, -0.390537, 0.295313, -0.398332, 0.112726, 0.114278, 0.11077, 0.052959, 0.06249, 0.115085, 0.101168, 0.099104, 0.104124, 0.066896, 0.083052, 0.065839, 0.070461, 0.113804, 0.116343, 0.127128, 0.405175]"
[O-][N+](=O)c1c(Nc2ccccc2)c2c(cc1)=NC1(N=2)CCCCC1,"[-0.418988, 0.581981, -0.441418, -0.091095, 0.213788, -0.305938, 0.210494, -0.169043, -0.078286, -0.096466, -0.080634, -0.170645, 0.120176, 0.215148, -0.197083, -0.089678, -0.439603, 0.345775, -0.322724, -0.18752, -0.113396, -0.12489, -0.117124, -0.186466, 0.305071, 0.12565, 0.106787, 0.104631, 0.106453, 0.126486, 0.131106, 0.131629, 0.097407, 0.096819, 0.073929, 0.067183, 0.065639, 0.065322, 0.076452, 0.070554, 0.097275, 0.095245]"
S1C(SCC(=O)OCC)=C(C#N)C(=O)NC12CCCCC2,"[-0.048982, 0.019752, 0.047601, -0.303477, 0.623099, -0.529919, -0.284336, 0.124539, -0.360228, -0.167434, 0.309431, -0.44242, 0.554762, -0.543582, -0.488732, 0.277723, -0.203266, -0.114339, -0.12974, -0.116364, -0.22021, 0.173827, 0.153383, 0.066487, 0.07039, 0.110686, 0.123865, 0.115742, 0.329819, 0.098521, 0.105776, 0.074574, 0.081349, 0.07457, 0.071718, 0.080141, 0.065143, 0.105364, 0.094764]"
Cc1nn(C)c(N(C)C(C)CC(C)C)c1C(=O)O,"[-0.379945, 0.265362, -0.402448, 0.143095, -0.242672, 0.207037, -0.196446, -0.20971, 0.178017, -0.39309, -0.226186, 0.132529, -0.363767, -0.364643, -0.349493, 0.668348, -0.570628, -0.537431, 0.126955, 0.125548, 0.127414, 0.122433, 0.117696, 0.127677, 0.094037, 0.104574, 0.104912, 0.042569, 0.121551, 0.115514, 0.104681, 0.076389, 0.07436, 0.03922, 0.102784, 0.103862, 0.099154, 0.097925, 0.10214, 0.099002, 0.411673]"
COc1ccc(S(=O)(=O)n2oc(=O)cc2-c2ccccc2)cc1,"[-0.136886, -0.197081, 0.301016, -0.22987, -0.031308, -0.166861, 1.104815, -0.515066, -0.536375, -0.163523, -0.190462, 0.582228, -0.528908, -0.393788, 0.204433, 0.025874, -0.121057, -0.083256, -0.088142, -0.082269, -0.116693, -0.036457, -0.198053, 0.118082, 0.105182, 0.101869, 0.135151, 0.128276, 0.193719, 0.11931, 0.107908, 0.107047, 0.105378, 0.112526, 0.122244, 0.140996]"
C=CC[C@@]1(C(=O)O)c2ccccc2C(=O)N1Cc1ccco1,"[-0.3217, -0.00984, -0.19588, 0.065427, 0.628898, -0.523904, -0.518316, 0.027233, -0.111273, -0.075648, -0.096847, -0.082223, -0.08166, 0.478664, -0.520333, -0.229438, -0.08352, 0.189259, -0.244872, -0.200527, 0.010962, -0.166281, 0.135505, 0.130401, 0.09098, 0.102949, 0.105423, 0.425113, 0.108466, 0.110707, 0.106982, 0.11367, 0.108389, 0.107159, 0.155146, 0.14233, 0.1186]"
O=C(Sc1cccnc1C(=O)O)c1ccccc1,"[-0.393469, 0.399383, -0.117064, 0.025884, -0.068653, -0.121907, 0.10045, -0.312779, 0.073248, 0.642732, -0.55165, -0.521275, -0.010065, -0.111134, -0.089984, -0.08735, -0.086773, -0.111078, 0.126499, 0.127118, 0.093799, 0.424517, 0.117314, 0.112459, 0.109342, 0.112857, 0.117579]"
COc1c(Cl)cc(C)c2cc(CCC#N)c(=O)[nH]c12,"[-0.131073, -0.220785, 0.071832, 0.073692, -0.088547, -0.245267, 0.143162, -0.371606, -0.056251, -0.119439, -0.037051, -0.141694, -0.16232, 0.338387, -0.481159, 0.511325, -0.564912, -0.358038, 0.135314, 0.111835, 0.095472, 0.088328, 0.134121, 0.123706, 0.123698, 0.130021, 0.105556, 0.107749, 0.106853, 0.129576, 0.129761, 0.317754]"
COCC1(C)OC(C)(n2cnc3c(=O)[nH]cnc23)C(C)(C)C1(C)O,"[-0.134689, -0.239279, -0.022436, 0.214942, -0.423977, -0.353444, 0.384968, -0.436368, -0.146332, 0.147107, -0.383863, -0.073468, 0.518707, -0.550445, -0.386117, 0.260284, -0.425788, 0.260411, 0.0644, -0.366332, -0.361345, 0.265726, -0.433809, -0.534536, 0.081207, 0.095058, 0.082165, 0.072295, 0.068734, 0.126693, 0.124155, 0.120192, 0.139645, 0.134, 0.125696, 0.115944, 0.339255, 0.096407, 0.108555, 0.119681, 0.109919, 0.124504, 0.109754, 0.105166, 0.121424, 0.130502, 0.123882, 0.380852]"
O=C1c2c(O)cc(OC)cc2[C@H](O)[C@H]2[C@@H](O)[C@@](O)(C)[C@H](O)C[C@H]12,"[-0.471377, 0.437818, -0.233322, 0.356297, -0.465688, -0.400951, 0.319759, -0.201269, -0.13232, -0.326121, 0.070956, 0.186446, -0.54608, -0.115101, 0.153837, -0.556492, 0.264517, -0.56406, -0.428574, 0.170362, -0.568131, -0.225501, -0.097759, 0.403933, 0.152736, 0.10255, 0.110755, 0.102343, 0.119851, 0.071779, 0.372534, 0.083351, 0.043926, 0.384033, 0.375298, 0.11045, 0.127007, 0.118514, 0.038822, 0.380889, 0.089417, 0.086919, 0.097648]"
N#Cc1c(N)c(C#N)c(-c2ccccc2)c2c1CCC1(C2)OCCO1,"[-0.456826, 0.293745, -0.148918, 0.285821, -0.626406, -0.133562, 0.292091, -0.452483, 0.039289, 0.058439, -0.133234, -0.08644, -0.101703, -0.086637, -0.129629, -0.003864, 0.090662, -0.154805, -0.247358, 0.464465, -0.284795, -0.353048, 0.046505, 0.039906, -0.343663, 0.339725, 0.350449, 0.114217, 0.10563, 0.10658, 0.106958, 0.111984, 0.105316, 0.101115, 0.109668, 0.106825, 0.108234, 0.107198, 0.060991, 0.066322, 0.072814, 0.058421]"
Cc1ccccc1-c1csc(C(CN)N(C)C)n1,"[-0.365018, 0.130964, -0.167484, -0.094718, -0.112252, -0.132007, -0.014443, 0.194809, -0.275919, 0.044638, 0.154184, 0.018611, 0.025412, -0.672528, -0.149646, -0.229434, -0.227053, -0.400509, 0.115215, 0.114792, 0.119676, 0.106714, 0.1025, 0.104121, 0.107119, 0.16756, 0.06446, 0.067967, 0.071337, 0.279, 0.283945, 0.102051, 0.098685, 0.081359, 0.080161, 0.099361, 0.106371]"
CC(C)(C)N1C(=O)c2ncccc2C1(O)c1ccccc1,"[-0.413033, 0.387758, -0.411843, -0.419016, -0.332046, 0.463794, -0.505412, 0.088202, -0.316126, 0.088674, -0.130828, -0.046866, -0.052122, 0.374583, -0.554177, -0.015688, -0.120243, -0.086436, -0.100915, -0.089205, -0.12967, 0.127636, 0.117036, 0.116815, 0.10281, 0.120934, 0.136567, 0.115556, 0.121561, 0.127947, 0.091993, 0.12474, 0.119648, 0.364721, 0.10731, 0.107089, 0.102745, 0.10668, 0.108827]"
Cc1nc2ccc(Cl)cn2c1C(N)CN(C)C,"[-0.376836, 0.208902, -0.525857, 0.273693, -0.170418, -0.150466, 0.09226, -0.124646, -0.069149, 0.017656, -0.066538, 0.160993, -0.701876, -0.089413, -0.107121, -0.22844, -0.229078, 0.133263, 0.120712, 0.120106, 0.143966, 0.130145, 0.114059, 0.060474, 0.288651, 0.281577, 0.071717, 0.073429, 0.095651, 0.097067, 0.078244, 0.07781, 0.098705, 0.100761]"
O=C(O)c1[nH]c2cc(Cl)ccc2c1CCCl,"[-0.571697, 0.623813, -0.544768, -0.040223, -0.293879, 0.210481, -0.266459, 0.166738, -0.150553, -0.19807, -0.092493, -0.065113, 0.005355, -0.159103, -0.017349, -0.219249, 0.437299, 0.332203, 0.156687, 0.133477, 0.125286, 0.103048, 0.10968, 0.111532, 0.103357]"
Cc1ccc(C)c(SC(C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1,"[-0.372084, 0.156926, -0.167338, -0.148301, 0.112616, -0.374306, -0.00127, -0.112535, -0.040959, -0.354381, 0.452114, -0.473598, -0.44152, 0.452959, -0.622655, -0.170375, -0.20867, 0.588585, -0.557488, -0.216016, -0.194716, 0.51572, -0.526241, -0.187984, 0.119269, 0.11405, 0.118672, 0.10364, 0.105914, 0.120408, 0.12258, 0.104566, 0.119143, 0.114878, 0.115342, 0.10886, 0.344045, 0.345472, 0.141564, 0.107707, 0.117088, 0.118708, 0.114725, 0.123012, 0.111873]"
Cc1cc2[nH]c3c(C#N)c(OC(=O)N(C)C)c(C)c(=O)n3c2cc1C,"[-0.365142, 0.109986, -0.251948, 0.150636, -0.333547, 0.323029, -0.252339, 0.308765, -0.475211, 0.24616, -0.286082, 0.655195, -0.559464, -0.155122, -0.21665, -0.214817, -0.145599, -0.328961, 0.477551, -0.512703, -0.148584, 0.102725, -0.223905, 0.096775, -0.361724, 0.119476, 0.11897, 0.119704, 0.134195, 0.343121, 0.114069, 0.102192, 0.114546, 0.104871, 0.120076, 0.109257, 0.119026, 0.122216, 0.125827, 0.137771, 0.115206, 0.116662, 0.123791]"
COc1ccc(OC)c(C2CCN(C3C(=O)C(=O)C3=O)C2)c1,"[-0.131512, -0.221871, 0.240456, -0.227444, -0.214503, 0.176904, -0.19301, -0.134327, -0.004028, 0.007139, -0.182807, -0.02571, -0.190811, -0.144033, 0.351312, -0.346025, 0.25334, -0.289705, 0.355468, -0.338745, -0.055384, -0.259764, 0.093283, 0.108154, 0.093509, 0.117278, 0.121708, 0.100561, 0.09821, 0.099693, 0.065512, 0.084575, 0.080772, 0.080221, 0.063304, 0.099474, 0.073592, 0.065698, 0.129516]"
Cc1ccc(S(=O)(=O)Oc2cc(N)c3c(n2)CCC3)cc1,"[-0.384544, 0.193614, -0.154453, -0.064009, -0.132555, 1.208424, -0.554679, -0.554663, -0.388526, 0.463031, -0.415898, 0.316329, -0.644799, -0.151722, 0.257512, -0.502741, -0.193171, -0.10671, -0.13392, -0.061807, -0.155366, 0.124913, 0.129403, 0.124006, 0.122382, 0.125629, 0.155152, 0.3292, 0.331047, 0.094932, 0.096169, 0.069736, 0.070898, 0.070308, 0.070737, 0.125097, 0.121046]"
CCOC1CC(N(C)Cc2cncs2)C12CCCCC2,"[-0.360901, 0.110298, -0.283645, 0.153491, -0.281089, 0.072523, -0.158455, -0.228334, -0.055937, -0.000937, -0.035205, -0.31476, 0.00577, 0.013054, 0.054515, -0.176079, -0.111608, -0.120326, -0.122965, -0.166549, 0.107187, 0.11032, 0.112381, 0.039011, 0.041595, 0.027858, 0.098161, 0.09953, 0.033838, 0.096844, 0.077069, 0.103301, 0.091624, 0.066609, 0.114969, 0.136902, 0.068389, 0.075158, 0.064803, 0.060406, 0.058402, 0.058668, 0.067489, 0.059549, 0.068638, 0.068438]"
CN(C)Cc1cc(CC2CC(N(C)C)C2(C)C)no1,"[-0.227319, -0.126872, -0.230612, -0.116031, 0.231014, -0.347877, 0.233656, -0.200076, -0.005681, -0.232108, 0.066566, -0.14779, -0.229006, -0.225339, 0.160135, -0.38022, -0.389532, -0.301822, -0.085144, 0.078808, 0.101075, 0.101421, 0.103134, 0.10003, 0.070814, 0.096477, 0.099951, 0.163961, 0.10058, 0.101527, 0.057684, 0.088107, 0.092984, 0.028979, 0.095528, 0.099575, 0.073547, 0.095906, 0.071433, 0.098843, 0.107624, 0.100282, 0.103613, 0.108648, 0.109411, 0.104118]"
Nc1nonc1-c1nnc(C(O)c2ccc(O)cc2)o1,"[-0.621952, 0.359314, -0.341314, 0.084983, -0.175244, -0.026335, 0.329009, -0.265821, -0.280944, 0.31769, 0.131661, -0.529624, -0.021481, -0.105842, -0.215968, 0.33374, -0.508033, -0.246607, -0.098685, -0.191727, 0.363102, 0.328671, 0.102488, 0.378999, 0.115345, 0.136607, 0.410748, 0.13346, 0.103759]"
O=C1/C(=C/C=C(C)C)C[C@H](O)[C@@H]2O[C@]12CC=C(C)C,"[-0.461489, 0.360867, -0.048281, -0.043955, -0.232057, 0.241757, -0.396446, -0.383164, -0.234893, 0.21087, -0.560917, 0.006996, -0.296005, 0.156101, -0.178354, -0.213558, 0.182962, -0.383314, -0.376015, 0.095684, 0.106867, 0.124763, 0.125623, 0.118327, 0.121432, 0.126608, 0.124211, 0.097645, 0.097616, 0.064472, 0.377625, 0.091752, 0.101467, 0.100563, 0.094154, 0.111386, 0.113915, 0.110686, 0.115754, 0.116281, 0.112065]"
Cc1noc(-c2ccc3c(c2)NC(=O)C(C)S3)c1N,"[-0.373395, 0.173661, -0.289462, -0.071414, 0.035208, 0.061616, -0.153053, -0.110693, -0.041635, 0.206589, -0.224042, -0.418673, 0.548585, -0.532255, -0.06061, -0.341736, -0.086295, 0.083314, -0.625819, 0.141191, 0.135477, 0.132919, 0.113051, 0.119199, 0.132727, 0.323638, 0.113065, 0.123908, 0.127578, 0.119742, 0.312842, 0.324773]"
O=C1CCCn2c1ccc2C(=O)c1ccc(Cl)cc1,"[-0.485583, 0.43133, -0.252337, -0.140718, -0.039394, 0.034121, 0.001237, -0.180299, -0.185383, -0.006695, 0.378688, -0.468565, -0.026109, -0.088609, -0.154445, 0.164689, -0.137263, -0.154595, -0.085631, 0.116306, 0.11773, 0.098136, 0.088255, 0.084222, 0.102709, 0.146099, 0.139514, 0.115604, 0.131712, 0.132058, 0.123218]"
O=C1N[C@@]2(C[C@H]3CC[C@@H]2N3C(=O)c2ccncc2)Nc2ccccc21,"[-0.579764, 0.55055, -0.489605, 0.360674, -0.285786, 0.141278, -0.185919, -0.170964, -0.010425, -0.231361, 0.488911, -0.547611, 0.019164, -0.163979, 0.098184, -0.342745, 0.103573, -0.162584, -0.451109, 0.250164, -0.223109, -0.053954, -0.149934, -0.060773, -0.166996, 0.312929, 0.119053, 0.118858, 0.083129, 0.089108, 0.093277, 0.092099, 0.085206, 0.090107, 0.129629, 0.091965, 0.091137, 0.12181, 0.293295, 0.123041, 0.108011, 0.109713, 0.111752]"
CC(C)(C)[C@@H]1CC(CNC(=O)C(C#N)=NOCc2cccnc2)=NO1,"[-0.384133, 0.209318, -0.388574, -0.385213, 0.141991, -0.265226, 0.189395, -0.015715, -0.385212, 0.497929, -0.526785, 0.028312, 0.273986, -0.375493, -0.100136, -0.09214, -0.006472, 0.007686, -0.084624, -0.137783, 0.089777, -0.336918, 0.056299, -0.246029, -0.163977, 0.116652, 0.109733, 0.102646, 0.116509, 0.109169, 0.106065, 0.105694, 0.109772, 0.111322, 0.054208, 0.121095, 0.112364, 0.096016, 0.114818, 0.287863, 0.097806, 0.101933, 0.11554, 0.122283, 0.091033, 0.097216]"
CN(C)C=Nc1ncc2c([nH]c3ccccc23)c1C#N,"[-0.238823, 0.006715, -0.220483, 0.227618, -0.491531, 0.376985, -0.438478, 0.112951, -0.11517, 0.204099, -0.333572, 0.180698, -0.197503, -0.093623, -0.128346, -0.123111, -0.018497, -0.185428, 0.311168, -0.473699, 0.105414, 0.11893, 0.118029, 0.107554, 0.114964, 0.119485, 0.073686, 0.094662, 0.336533, 0.124759, 0.106727, 0.105557, 0.111728]"
O=C(O)c1ncn2c1C(CN1CCCC1)NCC2,"[-0.530149, 0.623308, -0.534309, -0.0928, -0.416488, 0.093333, 0.002095, 0.088909, 0.089995, -0.082516, -0.21297, -0.02952, -0.142238, -0.140333, -0.031763, -0.45244, -0.008741, -0.054259, 0.407328, 0.122652, 0.056025, 0.072246, 0.064443, 0.070517, 0.048088, 0.06743, 0.067546, 0.068757, 0.07344, 0.047125, 0.076682, 0.260644, 0.091479, 0.054399, 0.085887, 0.0962]"
O=C1c2cccc(F)c2OCCC1CN1CCCCC1,"[-0.473756, 0.437715, -0.133232, -0.110622, -0.103508, -0.20522, 0.193277, -0.141208, 0.132928, -0.229899, 0.075206, -0.191638, -0.121536, -0.052217, -0.18389, -0.02196, -0.143113, -0.113398, -0.142931, -0.026009, 0.117053, 0.115375, 0.144521, 0.07957, 0.074006, 0.095936, 0.099385, 0.086446, 0.058763, 0.070568, 0.045617, 0.050095, 0.070517, 0.07697, 0.065664, 0.065364, 0.067155, 0.068363, 0.036153, 0.067489]"
Nc1cc(Br)cc(I)c1,"[-0.646977, 0.342952, -0.285146, 0.156076, -0.130504, -0.23921, 0.108464, -0.097827, -0.272068, 0.328366, 0.328014, 0.139231, 0.134211, 0.134416]"
CN(Cc1ccccc1)Cc1cc(CC2(N)COC2)no1,"[-0.23347, -0.134447, -0.076046, 0.080067, -0.161291, -0.095876, -0.110233, -0.094884, -0.136195, -0.105497, 0.238713, -0.36132, 0.233514, -0.273717, 0.28038, -0.745591, -0.019453, -0.311049, -0.014449, -0.289513, -0.064924, 0.079646, 0.104524, 0.099214, 0.085695, 0.055792, 0.105543, 0.101437, 0.099244, 0.104085, 0.106663, 0.080882, 0.095968, 0.165409, 0.114097, 0.112012, 0.295425, 0.30201, 0.066068, 0.075217, 0.068897, 0.077453]"
CCC1CCCCN1Cc1c(C)[nH]c2c(OC)ccc(OC)c2c1=O,"[-0.319859, -0.14508, 0.114498, -0.171902, -0.113411, -0.144044, -0.020014, -0.216371, -0.033349, -0.21, 0.293739, -0.401965, -0.318747, 0.130679, 0.115061, -0.241562, -0.135268, -0.158905, -0.233229, 0.258272, -0.202703, -0.120542, -0.222817, 0.378959, -0.511451, 0.099183, 0.096923, 0.09754, 0.070839, 0.070531, 0.02821, 0.073875, 0.074895, 0.061737, 0.064135, 0.065801, 0.065647, 0.035781, 0.068634, 0.066585, 0.06159, 0.129107, 0.127896, 0.136896, 0.297998, 0.107272, 0.090467, 0.093157, 0.129986, 0.12919, 0.082633, 0.101879, 0.101628]"
O=c1n([C@@H]2O[C@](N=[N+]=[N-])(CO)C=C2)cc(C)c(=O)[nH]1,"[-0.591459, 0.642367, -0.198268, 0.304148, -0.351009, 0.383216, -0.353985, 0.418012, -0.266272, 0.004346, -0.515269, -0.190866, -0.162976, 0.029247, -0.0818, -0.3413, 0.541418, -0.546517, -0.473775, 0.078406, 0.087084, 0.070565, 0.384175, 0.15537, 0.153619, 0.109047, 0.120832, 0.122691, 0.121892, 0.347062]"
C=C(CS(=O)(=O)N1CCN(C)CC1)c1ccccc1,"[-0.354545, 0.131447, -0.34703, 1.149418, -0.582534, -0.580578, -0.325469, -0.039059, -0.055695, -0.184936, -0.228739, -0.046401, -0.0251, 0.060342, -0.140464, -0.092163, -0.106513, -0.093578, -0.1457, 0.146928, 0.148774, 0.150354, 0.153286, 0.098574, 0.06654, 0.065686, 0.088786, 0.072234, 0.100418, 0.097143, 0.054863, 0.079313, 0.07587, 0.076792, 0.11085, 0.105874, 0.102815, 0.104105, 0.108093]"
CC(Sc1cnn(C)c(=O)c1Br)c1ccccc1F,"[-0.36161, 0.066324, -0.127349, 0.03227, -0.014576, -0.219311, 0.132514, -0.249055, 0.407975, -0.540872, -0.048474, -0.029225, -0.054952, -0.105664, -0.117775, -0.063342, -0.225162, 0.256295, -0.15582, 0.124608, 0.114608, 0.120985, 0.079168, 0.116728, 0.128728, 0.135213, 0.129774, 0.109629, 0.108093, 0.108891, 0.141382]"
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3CCCO[C@H]3[C@H]12,"[-0.423996, 0.305995, -0.573645, -0.218472, 0.519073, -0.467161, -0.269738, -0.039749, 0.632403, -0.562588, -0.527081, 0.03983, -0.155815, -0.166714, 0.071516, -0.308831, 0.131932, 0.049395, 0.117544, 0.12194, 0.125665, 0.026892, 0.375277, 0.12386, 0.42559, 0.106947, 0.104303, 0.099069, 0.080717, 0.058564, 0.051397, 0.052295, 0.093586]"
CCc1cc(Br)cc2c1OCCC2(N)C(=O)O,"[-0.321233, -0.101072, 0.022064, -0.187155, 0.090143, -0.153244, -0.148908, -0.069181, 0.164352, -0.236897, 0.076766, -0.2586, 0.167931, -0.711064, 0.63084, -0.545684, -0.515125, 0.102391, 0.101191, 0.101977, 0.08131, 0.078917, 0.124146, 0.120671, 0.059226, 0.08268, 0.116183, 0.106089, 0.302455, 0.298894, 0.419938]"
CN1CCN(Cc2c(Br)c(=O)n(C)c(=O)n2C)CC1,"[-0.229034, -0.181251, -0.051906, -0.06655, -0.173734, -0.093843, 0.194132, -0.201275, -0.062888, 0.487433, -0.520934, -0.171327, -0.201537, 0.568423, -0.561675, -0.118814, -0.20815, -0.061616, -0.051623, 0.072903, 0.09995, 0.099861, 0.067149, 0.079601, 0.074129, 0.050231, 0.07492, 0.098063, 0.125543, 0.1167, 0.122997, 0.131081, 0.106395, 0.112092, 0.078041, 0.055187, 0.065257, 0.07607]"
Cc1ccccc1CCc1nc2scc(N)n2n1,"[-0.370587, 0.10332, -0.164444, -0.112641, -0.111222, -0.156768, 0.048028, -0.148519, -0.200184, 0.351232, -0.496317, 0.211447, 0.072277, -0.421345, 0.365724, -0.65428, 0.040422, -0.381674, 0.1153, 0.117365, 0.117872, 0.10286, 0.101233, 0.101338, 0.101169, 0.087139, 0.092499, 0.107546, 0.109526, 0.182977, 0.33938, 0.349325]"
[S+]1(O)c2sc(S(=O)(=O)N)cc2C(O)CC1,"[0.689707, -0.516131, -0.219101, 0.230847, -0.145015, 1.238126, -0.559328, -0.548948, -0.78688, -0.122617, 0.059623, 0.209411, -0.52771, -0.202742, -0.220542, 0.451325, 0.373215, 0.370591, 0.167967, 0.088605, 0.381844, 0.112919, 0.140355, 0.163574, 0.170906]"
O=C(OCc1ccccc1)N1CCC12CCCCN2,"[-0.605383, 0.674921, -0.314625, 0.040101, 0.069259, -0.15256, -0.097069, -0.110203, -0.095367, -0.142021, -0.328878, 0.000543, -0.258192, 0.376551, -0.23784, -0.101469, -0.15408, 0.026203, -0.487021, 0.077605, 0.081432, 0.108598, 0.104527, 0.102707, 0.103107, 0.105745, 0.077544, 0.077553, 0.108268, 0.108145, 0.094465, 0.098447, 0.072127, 0.061015, 0.068173, 0.062879, 0.061965, 0.064192, 0.258638]"
CC(c1nc(N)nc(N(C)C)n1)N(C)c1ccc2ccccc2c1,"[-0.375034, 0.075507, 0.427973, -0.605747, 0.645039, -0.666154, -0.613185, 0.509666, -0.078601, -0.21507, -0.213332, -0.533568, -0.15484, -0.221062, 0.179242, -0.181145, -0.127907, 0.046803, -0.146135, -0.115886, -0.099657, -0.158807, 0.089066, -0.27215, 0.114104, 0.121705, 0.11639, 0.072315, 0.34951, 0.350041, 0.098549, 0.112194, 0.107084, 0.107505, 0.109445, 0.098024, 0.08708, 0.104125, 0.103667, 0.112662, 0.109484, 0.106166, 0.101273, 0.100605, 0.10857, 0.114486]"
S(=O)(=O)(OCC12C3C(C(C4C1C4)CC2)C3)c1ccc(C)cc1,"[1.191865, -0.574882, -0.581668, -0.362897, 0.034238, 0.096912, -0.081167, -0.05901, 0.006507, -0.057115, -0.084467, -0.274842, -0.149736, -0.176924, -0.276187, -0.125849, -0.068053, -0.15474, 0.188799, -0.381923, -0.15727, -0.065039, 0.071164, 0.069151, 0.08385, 0.075209, 0.0587, 0.075975, 0.0807, 0.115125, 0.111381, 0.066262, 0.068103, 0.07571, 0.074192, 0.110546, 0.113291, 0.123325, 0.122924, 0.127296, 0.126275, 0.122111, 0.120005, 0.122154]"
FC(F)(F)[C@@]1(O)N(C(=O)c2[nH]ccc2)N=C2[C@@H]1CCCC2,"[-0.222655, 0.657607, -0.237545, -0.234155, 0.221574, -0.535116, -0.119827, 0.440899, -0.543263, 0.01077, -0.225058, 0.012179, -0.20958, -0.175527, -0.265339, 0.237757, -0.12085, -0.122649, -0.1245, -0.119807, -0.196584, 0.398934, 0.314583, 0.11462, 0.131826, 0.12758, 0.10257, 0.078622, 0.092114, 0.074741, 0.071064, 0.075473, 0.078939, 0.104097, 0.106505]"
S1(=O)(=O)Cc2nn(-c3ccc(OC)cc3)c(NC(=O)CCC)c2C1,"[1.161171, -0.600031, -0.607397, -0.345603, 0.167447, -0.353161, 0.046855, 0.113192, -0.126695, -0.223448, 0.263111, -0.212054, -0.133812, -0.196389, -0.153742, 0.223704, -0.449501, 0.593132, -0.506902, -0.283253, -0.053169, -0.331489, -0.139933, -0.299541, 0.166148, 0.16382, 0.129081, 0.125075, 0.099142, 0.097866, 0.11224, 0.133619, 0.127832, 0.306143, 0.116928, 0.117846, 0.06984, 0.071058, 0.102529, 0.099818, 0.098984, 0.156417, 0.153122]"
O1[C@]2([C@@H](O)CCO)OC[C@H]3OC(C)(C)O[C@H]3[C@@H]2OC1(C)C,"[-0.386014, 0.317421, 0.143502, -0.535752, -0.253396, 0.135324, -0.563365, -0.314716, 0.003251, 0.122233, -0.371506, 0.553298, -0.480685, -0.464959, -0.364847, 0.114044, 0.04866, -0.364461, 0.555921, -0.475558, -0.456018, 0.067737, 0.365242, 0.090014, 0.105441, 0.064045, 0.033203, 0.372801, 0.086599, 0.051731, 0.05912, 0.123888, 0.133937, 0.131358, 0.130366, 0.132436, 0.132688, 0.067326, 0.087559, 0.133283, 0.132069, 0.136267, 0.135393, 0.131706, 0.133413]"
Oc1cc2c3c([nH]c2cc1)c(CO)c1c(c3C)cncc1,"[-0.512534, 0.306401, -0.24967, -0.001892, -0.092789, 0.156586, -0.347119, 0.161966, -0.175604, -0.247361, -0.133653, 0.105436, -0.536102, 0.064501, -0.069377, 0.112484, -0.364514, 0.083453, -0.371842, 0.068797, -0.20384, 0.395696, 0.129214, 0.311121, 0.128664, 0.128189, 0.073217, 0.059882, 0.373597, 0.120331, 0.124891, 0.128032, 0.077608, 0.084781, 0.111451]"
CCOC(CC)C(=O)Nc1nc2cc(Cl)ccc2n1C,"[-0.358684, 0.11129, -0.293428, 0.051164, -0.134786, -0.327448, 0.537978, -0.477719, -0.451914, 0.445543, -0.503252, 0.169914, -0.228839, 0.145745, -0.155712, -0.175476, -0.160941, 0.066005, -0.082668, -0.209786, 0.116698, 0.114873, 0.10702, 0.044462, 0.044855, 0.057833, 0.095531, 0.085784, 0.099317, 0.101279, 0.111162, 0.300774, 0.147836, 0.125878, 0.117457, 0.115018, 0.13603, 0.111207]"
O=C(c1cccs1)C(O)c1c[nH]c2ccccc12,"[-0.456246, 0.371752, -0.128751, -0.089136, -0.117479, -0.157681, 0.110057, 0.132681, -0.551815, -0.126174, -0.025673, -0.276923, 0.168388, -0.201253, -0.105916, -0.128296, -0.131763, -0.029174, 0.135798, 0.129357, 0.157501, 0.085682, 0.37018, 0.118757, 0.31648, 0.121396, 0.102065, 0.102912, 0.103274]"
CSc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C,"[-0.346282, -0.089058, 0.048924, -0.181948, 0.100299, -0.359133, 0.228597, -0.310786, 0.555505, -0.594242, 0.208778, -0.466218, 0.150523, -0.158054, -0.113573, -0.101234, -0.18956, 0.14511, -0.314439, 0.050666, -0.370289, 0.132256, 0.132651, 0.151202, 0.123932, 0.092079, 0.141113, 0.150133, 0.122819, 0.104321, 0.106725, 0.12647, 0.346182, 0.121743, 0.124174, 0.130616]"
C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)C=C(C1CC1)C1CC1,"[-0.388749, 0.18278, -0.190599, -0.141984, -0.13313, 0.618496, -0.713892, -0.592511, -0.041908, -0.2327, 0.541341, -0.566486, -0.315652, 0.115011, -0.043018, -0.228489, -0.235719, -0.046716, -0.231172, -0.229956, 0.116256, 0.115635, 0.111825, 0.04725, 0.080592, 0.089513, 0.078695, 0.083021, 0.088909, 0.346776, 0.351042, 0.082776, 0.082043, 0.131028, 0.087336, 0.10724, 0.117237, 0.112783, 0.11031, 0.089811, 0.112242, 0.112226, 0.110555, 0.109951]"
S1(=O)(=O)CC(OC(=O)COc2c([N+]([O-])=O)cccc2)CC1,"[1.164281, -0.606421, -0.6108, -0.38941, 0.245822, -0.321179, 0.594755, -0.500283, -0.102151, -0.238353, 0.227144, -0.045028, 0.599184, -0.387177, -0.379363, -0.107587, -0.096295, -0.044996, -0.18402, -0.17433, -0.304077, 0.164476, 0.163807, 0.061049, 0.11539, 0.128507, 0.133216, 0.118573, 0.11678, 0.145782, 0.108551, 0.109298, 0.150753, 0.144102]"
O=C(N)c1nn(COCCO)c(C#CC2=CCCCC2)n1,"[-0.54621, 0.580525, -0.691677, 0.183796, -0.325308, 0.044986, 0.118552, -0.277609, 0.006666, 0.06648, -0.525543, 0.32028, -0.212911, -0.020888, 0.087221, -0.101804, -0.124499, -0.124956, -0.121486, -0.155799, -0.428086, 0.366289, 0.339718, 0.09941, 0.086878, 0.067301, 0.079596, 0.030357, 0.085064, 0.342166, 0.101898, 0.088906, 0.086256, 0.072468, 0.072156, 0.074654, 0.074701, 0.087107, 0.093345]"
O=C(O)CCC(CP(=O)(O)c1ccccc1)C(=O)O,"[-0.585284, 0.722995, -0.576903, -0.280899, -0.131074, -0.069034, -0.438211, 1.129533, -0.785783, -0.681716, -0.202921, -0.06659, -0.103393, -0.078955, -0.099624, -0.077308, 0.678668, -0.537235, -0.534194, 0.436188, 0.140434, 0.128139, 0.09064, 0.085283, 0.120194, 0.147405, 0.152948, 0.403702, 0.114773, 0.115958, 0.114594, 0.114336, 0.115117, 0.438216]"
O=c1n([C@H]2O[C@H](CO)[C@@H](CN=[N+]=[N-])C2)cc(C)c(=O)[nH]1,"[-0.586929, 0.634032, -0.203164, 0.30651, -0.329026, 0.132943, 0.043604, -0.537052, -0.050684, -0.030711, -0.280963, 0.377916, -0.260063, -0.253336, 0.013163, -0.086983, -0.34169, 0.537552, -0.543092, -0.489302, 0.058779, 0.039382, 0.078866, 0.063939, 0.372565, 0.086457, 0.071638, 0.10071, 0.115979, 0.118132, 0.121222, 0.121686, 0.122606, 0.120179, 0.355136]"
O=C1N2[C@H]([C@@H](OC)Nc3c1cc(OC)c(O)c3)C/C(=C\C)C2,"[-0.559253, 0.487363, -0.201035, 0.046658, 0.272544, -0.265696, -0.133528, -0.468454, 0.237452, -0.167483, -0.175497, 0.087195, -0.240074, -0.131496, 0.254336, -0.472708, -0.329449, -0.21095, 0.055334, -0.139893, -0.311556, -0.061203, 0.060645, 0.029801, 0.107283, 0.087799, 0.08906, 0.291763, 0.137582, 0.098866, 0.106017, 0.09244, 0.396322, 0.149238, 0.099488, 0.093565, 0.091677, 0.106631, 0.105496, 0.109481, 0.075547, 0.098694]"
Cc1nc(Cl)ccc1NCc1cccc(F)c1O,"[-0.394562, 0.235495, -0.409867, 0.268276, -0.166754, -0.194266, -0.14668, 0.129256, -0.369458, 0.000377, -0.019224, -0.146218, -0.10061, -0.213857, 0.162305, -0.148675, 0.155466, -0.460795, 0.125319, 0.137979, 0.126514, 0.137826, 0.117941, 0.254153, 0.077019, 0.074183, 0.112564, 0.111084, 0.142914, 0.402295]"
O=C(NC1CC1)c1nc(CCS(=O)(=O)c2ccccc2)no1,"[-0.519999, 0.461946, -0.384662, 0.148559, -0.261384, -0.260997, 0.270781, -0.452482, 0.357689, -0.17283, -0.294914, 1.088738, -0.581665, -0.588582, -0.112594, -0.082349, -0.088334, -0.063991, -0.087299, -0.086027, -0.263029, -0.043429, 0.305994, 0.094606, 0.122938, 0.124531, 0.124552, 0.122553, 0.132052, 0.117347, 0.151426, 0.136673, 0.122757, 0.116375, 0.109303, 0.116012, 0.119733]"
O=C1N(C2CCCCC2)C(=O)C2CC1(c1ccc(N)cc1)C2,"[-0.491284, 0.497748, -0.286605, 0.148681, -0.188336, -0.117825, -0.126912, -0.11871, -0.187893, 0.525782, -0.50897, -0.100791, -0.203115, 0.005129, 0.010842, -0.117177, -0.237536, 0.307083, -0.685188, -0.237311, -0.115933, -0.208353, 0.063188, 0.087763, 0.077064, 0.068079, 0.065908, 0.064206, 0.070193, 0.067808, 0.066056, 0.077261, 0.087143, 0.109358, 0.114934, 0.095485, 0.107105, 0.118319, 0.324279, 0.33426, 0.118604, 0.105438, 0.09645, 0.117772]"
CC1(CNC(=O)Cc2ccc3c(c2)CCCC3)CC1,"[-0.379442, 0.175306, -0.019508, -0.446611, 0.585012, -0.587594, -0.306147, 0.122129, -0.159421, -0.157215, 0.054214, 0.067121, -0.21774, -0.163189, -0.116682, -0.111211, -0.16348, -0.269131, -0.27154, 0.108793, 0.116753, 0.109817, 0.062098, 0.07209, 0.30125, 0.122262, 0.117802, 0.104335, 0.103452, 0.108773, 0.082378, 0.079995, 0.063263, 0.064431, 0.062434, 0.063282, 0.082351, 0.078136, 0.112602, 0.116353, 0.116079, 0.1164]"
O=C(CCn1c(CO)nc2ccccc12)N1CCC1c1cccs1,"[-0.551527, 0.538502, -0.292911, 5.3e-05, -0.085688, 0.254058, 0.037929, -0.511049, -0.501786, 0.150064, -0.15758, -0.120942, -0.106175, -0.183633, 0.082517, -0.243498, -0.018817, -0.202814, 0.122802, -0.018133, -0.183289, -0.114286, -0.208608, 0.054359, 0.131076, 0.108899, 0.0996, 0.082635, 0.081687, 0.09244, 0.37743, 0.120941, 0.104651, 0.106239, 0.118332, 0.083285, 0.074417, 0.103239, 0.099182, 0.074917, 0.130781, 0.120724, 0.149975]"
CC12CCCC=C1NC(=O)C(C#N)C2(C#N)C(N)=O,"[-0.395391, 0.125479, -0.182194, -0.112409, -0.103764, -0.201469, 0.130809, -0.386381, 0.540847, -0.538484, -0.160051, 0.302657, -0.410822, -0.063432, 0.24869, -0.389169, 0.585556, -0.67001, -0.517276, 0.135662, 0.125297, 0.117347, 0.085965, 0.099177, 0.073533, 0.080246, 0.080782, 0.080837, 0.11558, 0.329167, 0.165073, 0.366062, 0.342086]"
Clc1c(C=NNc2nnc(CC)n2N)cccc1,"[-0.130929, 0.108784, 0.005155, 0.013778, -0.152513, -0.262964, 0.325454, -0.355431, -0.297853, 0.222817, -0.147662, -0.310874, 0.01243, -0.521848, -0.10404, -0.102753, -0.073624, -0.160496, 0.091399, 0.267546, 0.096269, 0.094436, 0.108483, 0.107456, 0.109241, 0.298086, 0.297026, 0.113294, 0.111106, 0.111776, 0.126455]"
s1c2c(nc1C1=C(N)N(NC(=O)c3occc3)CC1=O)cccc2,"[-0.01375, -0.023669, 0.183565, -0.414352, 0.233591, -0.327083, 0.395815, -0.564001, -0.05226, -0.341479, 0.466046, -0.515009, 0.053536, -0.142438, 0.06195, -0.193533, -0.157067, -0.185032, 0.431489, -0.49381, -0.171191, -0.100475, -0.10858, -0.129771, 0.33088, 0.344841, 0.289569, 0.124305, 0.151666, 0.157345, 0.129384, 0.122492, 0.124105, 0.105769, 0.107696, 0.119454]"
CC(C)=CCN(C)[C@H](C)Cn1c(=S)[nH]c2ccccc12,"[-0.380838, 0.185596, -0.366939, -0.228892, -0.023081, -0.194112, -0.21541, 0.134486, -0.376894, -0.073606, -0.085194, 0.351893, -0.599243, -0.334461, 0.15316, -0.181997, -0.105604, -0.109561, -0.17187, 0.088346, 0.112413, 0.113799, 0.112139, 0.113784, 0.108217, 0.11524, 0.096902, 0.064963, 0.054993, 0.075171, 0.098383, 0.097543, 0.028453, 0.118669, 0.113168, 0.119787, 0.087324, 0.09543, 0.341743, 0.128239, 0.108781, 0.11012, 0.118962]"
S=c1n(N=Cc2cnccc2)c(COc2ccccc2)n[nH]1,"[-0.518497, 0.281499, 0.034055, -0.202383, 0.070695, 0.015086, 0.066102, -0.340429, 0.101267, -0.142424, -0.057139, 0.218102, -0.009194, -0.267706, 0.249826, -0.207724, -0.07101, -0.114923, -0.063446, -0.210106, -0.284916, -0.163155, 0.094483, 0.092871, 0.086373, 0.123236, 0.111369, 0.117464, 0.092429, 0.129164, 0.102761, 0.101981, 0.100958, 0.126265, 0.337066]"
N#CC(C(=O)c1coc(Br)c1)c1nnc2n1CCCCC2,"[-0.423924, 0.306823, -0.186923, 0.501094, -0.401312, -0.114093, 0.043794, -0.133657, 0.196932, -0.058374, -0.263745, 0.204787, -0.273878, -0.322454, 0.271723, -0.098973, -0.007885, -0.150518, -0.133903, -0.115326, -0.199809, 0.157413, 0.139675, 0.174139, 0.083608, 0.088547, 0.087406, 0.09528, 0.07366, 0.077354, 0.084558, 0.0713, 0.109505, 0.117176]"
Ic1cncc(OC[C@@H]2C=CCN2)c1,"[-0.084958, 0.044433, 0.00714, -0.309826, -0.020228, 0.239372, -0.230887, 0.000205, 0.137985, -0.188246, -0.12834, 0.028122, -0.481392, -0.221612, 0.102132, 0.114806, 0.083, 0.086595, 0.050023, 0.131487, 0.121118, 0.0692, 0.054677, 0.251693, 0.143503]"
CCC(=O)C1(c2c(C)cc(C)cc2C)CCN(C)CC1,"[-0.307374, -0.208198, 0.435484, -0.456169, 0.017052, -0.082536, 0.118928, -0.373663, -0.24383, 0.164148, -0.370163, -0.244, 0.122345, -0.370846, -0.198494, -0.026522, -0.194521, -0.225667, -0.010902, -0.186986, 0.102864, 0.103184, 0.104703, 0.11687, 0.09927, 0.12143, 0.113577, 0.118646, 0.111437, 0.115872, 0.115454, 0.114798, 0.105834, 0.108691, 0.117783, 0.119232, 0.080843, 0.085313, 0.076369, 0.054277, 0.097454, 0.07508, 0.093412, 0.055384, 0.051674, 0.095618, 0.086844]"
O=C(Cc1ccc2c(c1)OCCO2)Oc1cccnc1Cl,"[-0.506436, 0.636484, -0.315844, 0.118522, -0.163688, -0.183463, 0.130689, 0.146295, -0.258311, -0.241495, 0.011248, 0.014483, -0.240767, -0.291525, 0.168605, -0.12282, -0.134104, 0.096887, -0.346647, 0.194965, -0.089758, 0.131436, 0.138154, 0.114374, 0.13192, 0.139136, 0.078246, 0.095475, 0.077199, 0.095599, 0.14898, 0.127089, 0.099072]"
CCC(=O)COc1cccc(I)c1,"[-0.304141, -0.217983, 0.489845, -0.460746, -0.077096, -0.219266, 0.281547, -0.214737, -0.054712, -0.169059, 0.097168, -0.109487, -0.281938, 0.113732, 0.100384, 0.110482, 0.102146, 0.105029, 0.101522, 0.108364, 0.137714, 0.115109, 0.119101, 0.127022]"
O=C1NC(=O)CCC1(c1ccc(N)cc1)C(CC)C,"[-0.504531, 0.553163, -0.481983, 0.610271, -0.556364, -0.275096, -0.166443, -0.045319, 0.018122, -0.108889, -0.241208, 0.304789, -0.694763, -0.241436, -0.126907, 0.045509, -0.105154, -0.322389, -0.368814, 0.340749, 0.13352, 0.126114, 0.094778, 0.093279, 0.109105, 0.117681, 0.330737, 0.329795, 0.116226, 0.098058, 0.046645, 0.064695, 0.074968, 0.097862, 0.101253, 0.100653, 0.109901, 0.110581, 0.110841]"
Cc1ccc(C(CN)C2CCCN2Cc2ccccc2)o1,"[-0.406076, 0.266373, -0.289602, -0.242729, 0.201588, -0.121018, 0.045898, -0.686074, 0.101553, -0.176574, -0.140189, -0.026673, -0.220653, -0.071264, 0.08737, -0.162772, -0.096178, -0.114647, -0.098, -0.140853, -0.204474, 0.133544, 0.135261, 0.124664, 0.145691, 0.141004, 0.082789, 0.037603, 0.061946, 0.279107, 0.267663, 0.042422, 0.074547, 0.074606, 0.076203, 0.067226, 0.066162, 0.044, 0.079406, 0.057171, 0.104624, 0.099936, 0.098702, 0.101722, 0.098993]"
OC1C(C2CCNC2)CN(Cc2ccccc2)CC12CC2,"[-0.57236, 0.192063, -0.106592, -0.003256, -0.190729, 0.015063, -0.448128, -0.024948, -0.065372, -0.205752, -0.075994, 0.088082, -0.149569, -0.093813, -0.109061, -0.097138, -0.137178, -0.065962, 0.056124, -0.262161, -0.25545, 0.354598, 0.052312, 0.058829, 0.049403, 0.072923, 0.082826, 0.049214, 0.065415, 0.236698, 0.049077, 0.070353, 0.074002, 0.066963, 0.039872, 0.080188, 0.104921, 0.101781, 0.100609, 0.103665, 0.105348, 0.069198, 0.065032, 0.113557, 0.112198, 0.116995, 0.116154]"
O=C1O[C@@H]2[C@@H]3C(=C(C)CC[C@H]2C1=C)C(=O)[C@@H]1O[C@]31C,"[-0.514327, 0.563888, -0.291697, 0.15556, -0.135353, -0.177138, 0.216975, -0.389061, -0.172118, -0.134702, -0.068963, -0.031303, -0.271482, 0.414239, -0.458651, -0.072692, -0.293676, 0.27863, -0.412117, 0.057906, 0.099736, 0.112521, 0.132833, 0.133652, 0.094839, 0.090181, 0.087172, 0.084505, 0.086586, 0.150246, 0.148137, 0.123062, 0.128443, 0.131879, 0.132289]"
COC(=O)[C@H](CCN=C(N)CCl)NC(C)=O,"[-0.12574, -0.247167, 0.561037, -0.527455, 0.030771, -0.186618, 0.037466, -0.500233, 0.437279, -0.686684, -0.133053, -0.174578, -0.444392, 0.634465, -0.484434, -0.592734, 0.109146, 0.104348, 0.110544, 0.096977, 0.093961, 0.099676, 0.05662, 0.061569, 0.334913, 0.331118, 0.130744, 0.132679, 0.294903, 0.152923, 0.1541, 0.13785]"
Clc1c(C)c(Cl)ccc1C1(C)NC(=O)NC1=O,"[-0.066587, 0.058431, 0.057543, -0.369474, 0.101246, -0.110363, -0.150442, -0.112333, -0.025892, 0.183444, -0.407947, -0.519461, 0.703282, -0.58622, -0.507926, 0.531565, -0.498048, 0.123082, 0.128882, 0.1279, 0.130103, 0.125709, 0.122857, 0.137353, 0.136343, 0.317215, 0.369737]"
CC(CN)N1C(=O)C(C)(C)Oc2ccc(N)nc21,"[-0.392511, 0.150731, 0.000209, -0.677821, -0.206327, 0.429486, -0.4887, 0.271021, -0.420856, -0.408602, -0.274378, 0.086064, -0.122504, -0.286346, 0.442092, -0.68857, -0.479596, 0.232647, 0.115429, 0.121181, 0.114776, 0.060388, 0.0704, 0.079093, 0.277416, 0.27451, 0.12142, 0.138688, 0.13503, 0.130067, 0.126587, 0.128884, 0.138407, 0.131295, 0.332798, 0.337592]"
CC1CCCCC1NC(=O)Cn1ncn2cccc2c1=O,"[-0.364138, 0.033383, -0.158347, -0.118965, -0.114994, -0.190528, 0.13871, -0.459124, 0.557296, -0.56975, -0.182898, 0.016567, -0.271817, 0.095344, 0.041904, -0.07003, -0.170805, -0.173327, -0.015545, 0.414294, -0.514828, 0.106251, 0.106439, 0.106245, 0.053265, 0.073877, 0.065238, 0.062213, 0.066148, 0.069914, 0.063194, 0.087159, 0.083316, 0.050064, 0.301901, 0.116807, 0.129329, 0.124021, 0.129727, 0.138166, 0.144324]"
Cc1ccc(O)c(C(=O)c2cnn(C(=O)COc3cc(C)on3)c2)c1,"[-0.371284, 0.128926, -0.10705, -0.253323, 0.300647, -0.482352, -0.1471, 0.446676, -0.478011, -0.126925, 0.038588, -0.277974, 0.039854, 0.509365, -0.430017, -0.084054, -0.190227, 0.372681, -0.413685, 0.326167, -0.412289, -0.080817, -0.380681, -0.033746, -0.146062, 0.116566, 0.119384, 0.114828, 0.109648, 0.131174, 0.403818, 0.127417, 0.122137, 0.123433, 0.186428, 0.147303, 0.14603, 0.14448, 0.143678, 0.116369]"
N=c1sc(-c2cccs2)nn1CC(=O)c1cccs1,"[-0.699048, 0.354795, -0.029335, 0.139579, -0.038229, -0.139798, -0.113038, -0.181172, 0.101691, -0.272641, -0.006755, -0.169874, 0.436993, -0.434735, -0.133141, -0.083073, -0.109721, -0.153604, 0.10358, 0.329842, 0.133313, 0.130386, 0.155319, 0.132745, 0.12008, 0.135512, 0.131261, 0.159069]"
CCC1(C#N)N=C(c2ccccc2)c2ccccc2N1C(=O)OC,"[-0.311968, -0.167407, 0.333592, 0.252767, -0.412867, -0.421157, 0.254888, 0.027327, -0.125811, -0.08951, -0.096119, -0.091259, -0.123384, -0.090521, -0.090004, -0.117764, -0.057072, -0.186516, 0.202803, -0.307477, 0.666021, -0.548007, -0.249759, -0.122393, 0.105199, 0.109227, 0.109657, 0.103591, 0.107509, 0.114431, 0.107781, 0.106623, 0.107899, 0.114529, 0.106064, 0.110363, 0.111367, 0.124059, 0.112017, 0.107115, 0.114168]"
O=c1[nH]oc(C2CCNCC2)c1CC(c1ccccc1)c1ccccc1,"[-0.551989, 0.4861, -0.29807, -0.111675, 0.204058, -0.02688, -0.183664, 0.02179, -0.443274, 0.018724, -0.175009, -0.207623, -0.13256, -0.05364, 0.081794, -0.148027, -0.078941, -0.104114, -0.087259, -0.142916, 0.081604, -0.150481, -0.094836, -0.112719, -0.091749, -0.149411, 0.312208, 0.059144, 0.079636, 0.073241, 0.063111, 0.063483, 0.214233, 0.055607, 0.066603, 0.080622, 0.08118, 0.086088, 0.098562, 0.07864, 0.106985, 0.103375, 0.102536, 0.103431, 0.103051, 0.102343, 0.103611, 0.103116, 0.103196, 0.106766]"
O=S1(=O)Nc2c(Cl)c(Cl)c(O)c3cccc1c23,"[-0.564267, 1.207865, -0.569999, -0.516148, 0.138237, 0.001831, -0.067407, -0.045877, -0.072528, 0.207354, -0.461555, 0.001008, -0.080176, -0.091129, -0.05299, -0.128125, -0.023499, 0.345661, 0.396586, 0.125354, 0.122599, 0.127203]"
COC(=O)c1scc(Br)c1OC,"[-0.122913, -0.255309, 0.599174, -0.520589, -0.288584, 0.139147, -0.211185, -0.003904, -0.074585, 0.214454, -0.167895, -0.130287, 0.102635, 0.106856, 0.11164, 0.176885, 0.108289, 0.109014, 0.107156]"
O=C1N(c2ccccc2)N(C)[C@@]2(C)C1=NC=C(C#N)C2=N,"[-0.485944, 0.41251, -0.098153, 0.163899, -0.162621, -0.08197, -0.101094, -0.082071, -0.162821, -0.088306, -0.248461, 0.096969, -0.38915, 0.144296, -0.285626, 0.098758, -0.090583, 0.280749, -0.425619, 0.288303, -0.547796, 0.130468, 0.111628, 0.107842, 0.110702, 0.120531, 0.110088, 0.119386, 0.102154, 0.137438, 0.140104, 0.141923, 0.125105, 0.307361]"
COC(=O)C(C)n1ccc(-c2cccc(-c3ncccc3C)c2)n1,"[-0.128629, -0.247665, 0.568749, -0.510448, -0.002253, -0.3711, 0.153784, -0.075248, -0.276738, 0.139591, 0.057988, -0.130315, -0.086313, -0.13756, 0.047611, 0.154547, -0.372954, 0.083111, -0.154417, -0.107222, 0.07815, -0.36686, -0.169692, -0.360875, 0.115316, 0.108423, 0.106977, 0.107475, 0.125412, 0.131195, 0.13421, 0.135775, 0.145495, 0.104709, 0.104172, 0.107825, 0.081628, 0.117077, 0.113702, 0.118961, 0.121356, 0.119456, 0.115592]"
S=C1NC(=O)C(CC(CCC)C)(CCO)C(=O)N1,"[-0.479005, 0.449843, -0.421916, 0.559008, -0.469855, -0.096535, -0.183576, 0.069616, -0.165804, -0.073657, -0.325816, -0.363975, -0.176776, 0.120053, -0.557224, 0.553543, -0.488638, -0.416711, 0.344484, 0.09973, 0.088359, 0.046473, 0.076479, 0.070212, 0.062795, 0.064753, 0.098087, 0.09848, 0.095624, 0.108179, 0.104602, 0.105137, 0.098894, 0.097033, 0.038999, 0.049709, 0.375298, 0.3441]"
COc1ccc2c(c1)N(C)C(c1ccccc1)CN2,"[-0.125188, -0.224232, 0.249301, -0.269325, -0.181993, 0.112776, 0.115887, -0.325257, -0.146473, -0.216557, 0.057084, 0.049152, -0.149526, -0.096459, -0.109514, -0.092069, -0.136752, -0.032703, -0.407661, 0.090969, 0.103649, 0.090347, 0.113377, 0.114199, 0.1293, 0.106721, 0.106313, 0.090224, 0.054968, 0.106368, 0.103197, 0.102816, 0.101725, 0.103838, 0.062815, 0.082967, 0.265716]"
CCN(CC)c1ccc2nc(Cl)sc2c1N,"[-0.354237, 0.028123, -0.218934, 0.023463, -0.36098, 0.057541, -0.157687, -0.191026, 0.200902, -0.383985, 0.218218, -0.044051, 0.013604, -0.13457, 0.197586, -0.636418, 0.106898, 0.110108, 0.103797, 0.04342, 0.07126, 0.06439, 0.057623, 0.113792, 0.106227, 0.105052, 0.113031, 0.126123, 0.303457, 0.317273]"
CCOC(=O)C1CCC2(CN(C(=O)OC(C)(C)C)CCO2)C1=O,"[-0.367279, 0.125284, -0.294712, 0.610756, -0.541546, -0.234824, -0.119622, -0.206356, 0.168567, -0.110052, -0.230815, 0.673995, -0.583888, -0.352749, 0.454642, -0.423651, -0.438688, -0.435785, -0.056935, 0.040976, -0.287376, 0.427193, -0.429832, 0.116827, 0.114976, 0.114261, 0.070233, 0.065814, 0.135345, 0.088737, 0.086496, 0.094329, 0.104086, 0.090168, 0.112229, 0.122472, 0.122134, 0.121555, 0.128576, 0.124767, 0.122034, 0.122293, 0.127865, 0.124849, 0.090988, 0.073157, 0.083681, 0.054826]"
CCOC(=O)c1cc(C(C)=O)n2ccc3ccccc3c12,"[-0.36326, 0.117034, -0.294082, 0.600793, -0.535735, -0.188854, -0.167809, -0.033725, 0.490791, -0.475279, -0.489198, 0.024242, -0.00572, -0.20129, 0.078542, -0.140225, -0.089891, -0.089207, -0.120311, 0.004931, 0.111921, 0.116281, 0.112885, 0.116912, 0.067997, 0.065305, 0.152867, 0.134868, 0.15226, 0.155049, 0.119866, 0.136904, 0.112858, 0.109202, 0.10737, 0.105709]"
CC1CCCCN1C(=O)CN(C1CC1)S(=O)(=O)c1cccnc1,"[-0.389572, 0.185394, -0.183288, -0.114845, -0.146571, -0.016995, -0.200484, 0.468288, -0.54099, -0.148357, -0.284783, 0.085185, -0.248578, -0.247474, 1.108093, -0.568035, -0.575997, -0.160572, 0.022013, -0.146687, 0.115101, -0.336919, 0.107593, 0.111206, 0.116082, 0.115504, 0.048855, 0.075553, 0.089409, 0.070086, 0.068263, 0.083841, 0.074914, 0.083322, 0.066083, 0.1181, 0.109182, 0.070987, 0.119813, 0.130292, 0.123382, 0.119914, 0.111203, 0.125668, 0.089453, 0.097368]"
Nc1c(I)cncc1CO,"[-0.620723, 0.264354, -0.124722, -0.080374, 0.071559, -0.36706, 0.0605, -0.092218, 0.100889, -0.542103, 0.322516, 0.318636, 0.09368, 0.097926, 0.052511, 0.056659, 0.38797]"
COc1ccccc1-n1ccc(=O)c2c1CC(C)(C)CC2=O,"[-0.130614, -0.189737, 0.19365, -0.227492, -0.061778, -0.122091, -0.140691, 0.041894, -0.071487, 0.044617, -0.288929, 0.447424, -0.531347, -0.287372, 0.240803, -0.26407, 0.258745, -0.391749, -0.391466, -0.32319, 0.483349, -0.475363, 0.099682, 0.116404, 0.101557, 0.126417, 0.113646, 0.11166, 0.131305, 0.12025, 0.143313, 0.114892, 0.102411, 0.113535, 0.108514, 0.119196, 0.109323, 0.111514, 0.115867, 0.110943, 0.116462]"
CC1(O)OCC23CC=C4C(CCC5CC(=O)CCC45C)C2CCC13,"[-0.450052, 0.533484, -0.641015, -0.373838, 0.019277, 0.072253, -0.15226, -0.167053, 0.00751, -0.024184, -0.14884, -0.15176, -0.002574, -0.290449, 0.526123, -0.516596, -0.254289, -0.161998, 0.12006, -0.380306, -0.039108, -0.159431, -0.130343, -0.153716, 0.130444, 0.135248, 0.125236, 0.396653, 0.048491, 0.06924, 0.078835, 0.083078, 0.091239, 0.054981, 0.069351, 0.077681, 0.074594, 0.071623, 0.056254, 0.109164, 0.114206, 0.107541, 0.114314, 0.077917, 0.075668, 0.113284, 0.1127, 0.101705, 0.056724, 0.073952, 0.072353, 0.072447, 0.075539, 0.07864]"
CC1(C)CS(=O)(=O)N(c2ccccc2Cl)C1=O,"[-0.382876, 0.148588, -0.376968, -0.361355, 1.19612, -0.557404, -0.561353, -0.370025, 0.144724, -0.145176, -0.087775, -0.071767, -0.144228, 0.084149, -0.08591, 0.484225, -0.489726, 0.128803, 0.11548, 0.127395, 0.122439, 0.127494, 0.123471, 0.169261, 0.163554, 0.136249, 0.114427, 0.117099, 0.131083]"
O(OC(C)(C)C)C(C#N)(C#N)Cc1ccc(OC)cc1,"[-0.166003, -0.175331, 0.399953, -0.420796, -0.43391, -0.435616, 0.235626, 0.25167, -0.351849, 0.236364, -0.362976, -0.259391, 0.058269, -0.109964, -0.237817, 0.263725, -0.214771, -0.134654, -0.208189, -0.119116, 0.136292, 0.128105, 0.126612, 0.125434, 0.126567, 0.131191, 0.122864, 0.132387, 0.119829, 0.124529, 0.126981, 0.111266, 0.123631, 0.098753, 0.111052, 0.096397, 0.130925, 0.111962]"
O=C(Nc1ccccc1)c1nnn(-c2ccccc2)c1O,"[-0.521016, 0.543721, -0.410511, 0.252793, -0.202424, -0.080079, -0.135017, -0.077301, -0.21315, -0.159087, -0.207282, -0.119926, -0.023648, 0.153756, -0.157109, -0.068623, -0.096012, -0.066661, -0.191728, 0.345557, -0.431217, 0.297078, 0.126453, 0.105173, 0.103342, 0.100844, 0.122825, 0.131476, 0.116743, 0.111819, 0.114872, 0.130473, 0.403863]"
O=C(CN1CCNCC1)c1c2ccccc2cc2ccccc12,"[-0.445874, 0.461401, -0.171884, -0.144583, -0.068535, -0.009233, -0.441529, -0.006918, -0.075352, -0.120073, 0.043852, -0.13837, -0.089315, -0.100955, -0.135319, 0.070499, -0.189324, 0.071764, -0.145339, -0.096669, -0.094438, -0.129799, 0.049344, 0.095353, 0.084885, 0.051071, 0.075049, 0.07093, 0.065635, 0.239936, 0.068476, 0.071407, 0.081046, 0.050617, 0.106175, 0.107325, 0.107975, 0.107944, 0.114602, 0.107983, 0.10631, 0.10505, 0.08888]"
O=c1n(CCC(CO)CO)cc([C@H](N=[N+]=[N-])C)c(=O)[nH]1,"[-0.579702, 0.635374, -0.123622, -0.028399, -0.181902, -0.066703, 0.084677, -0.5341, 0.094309, -0.575512, 0.04304, -0.218595, 0.204337, -0.34137, 0.407389, -0.270487, -0.404389, 0.554848, -0.532763, -0.476039, 0.086884, 0.097441, 0.087162, 0.08598, 0.06885, 0.054506, 0.070976, 0.386544, 0.039351, 0.058177, 0.352117, 0.125244, 0.070305, 0.126411, 0.129708, 0.122335, 0.347619]"
[O-][N+](=O)c1c2nc(C3OC(C)C(=O)C(O)C3O)nn2ccc1,"[-0.357355, 0.593624, -0.401924, -0.031293, 0.248997, -0.472947, 0.326995, 0.05916, -0.29027, 0.141593, -0.382975, 0.376617, -0.42193, 0.066303, -0.546343, 0.137633, -0.544191, -0.359682, 0.16028, 0.035772, -0.145897, -0.067652, 0.0861, 0.067937, 0.126159, 0.121208, 0.127898, 0.086215, 0.374395, 0.062253, 0.386397, 0.142591, 0.145847, 0.148484]"
CCOc1cccc(OC)c1-c1cc(CN)c(=O)[nH]n1,"[-0.364312, 0.119555, -0.22939, 0.245092, -0.287074, -0.031612, -0.2834, 0.251171, -0.203, -0.121969, -0.209769, 0.199064, -0.154774, -0.045016, 0.052396, -0.693023, 0.471721, -0.576743, -0.191781, -0.21884, 0.117485, 0.115579, 0.113938, 0.059647, 0.057547, 0.11813, 0.108923, 0.120195, 0.098039, 0.106146, 0.095015, 0.131642, 0.074945, 0.072622, 0.280857, 0.29319, 0.307804]"
COc1nc(C#N)c(Br)cc1Br,"[-0.120977, -0.203795, 0.374862, -0.380879, 0.168183, 0.254371, -0.392164, 0.028601, -0.054677, -0.105356, -0.007522, -0.046823, 0.107549, 0.106883, 0.118271, 0.153472]"
Cc1cc2ncc(C(=O)O)c(=O)n2n1-c1ccccc1,"[-0.398319, 0.257659, -0.365906, 0.345644, -0.446711, 0.168605, -0.329934, 0.670963, -0.561876, -0.581824, 0.491164, -0.488889, -0.087328, -0.006878, 0.134333, -0.12662, -0.082767, -0.089191, -0.088467, -0.160291, 0.151748, 0.136361, 0.152884, 0.188317, 0.104998, 0.426211, 0.129833, 0.112139, 0.109412, 0.11184, 0.122892]"
COC(=O)c1cc(C(=O)OC)c(S(N)(=O)=O)s1,"[-0.127346, -0.237634, 0.581901, -0.524975, -0.137127, -0.09067, -0.055739, 0.571096, -0.501444, -0.242979, -0.125599, -0.183524, 1.243852, -0.790774, -0.564491, -0.564017, 0.214936, 0.114582, 0.108959, 0.10804, 0.144525, 0.108125, 0.113053, 0.107628, 0.364567, 0.365054]"
CN(C)c1cnc(Br)cc1OC1CC1,"[-0.231571, -0.094022, -0.228912, 0.022381, 0.014828, -0.371495, 0.270244, -0.149823, -0.319291, 0.237679, -0.208926, 0.158066, -0.262698, -0.267345, 0.088592, 0.108865, 0.107332, 0.105879, 0.102389, 0.083736, 0.095998, 0.145995, 0.076246, 0.12094, 0.134749, 0.132715, 0.127447]"
CCCCC(CC)n1nc(O)c2c1=NC(=O)CC=2C,"[-0.330502, -0.072102, -0.119682, -0.188103, 0.112903, -0.124938, -0.326431, -0.00902, -0.422038, 0.421009, -0.46475, -0.243283, 0.333325, -0.557523, 0.605162, -0.564966, -0.341245, 0.297944, -0.401707, 0.097639, 0.097915, 0.09477, 0.063298, 0.064016, 0.069426, 0.071404, 0.080888, 0.078294, 0.067705, 0.076932, 0.080502, 0.099764, 0.103154, 0.105315, 0.418822, 0.154127, 0.153774, 0.142732, 0.141738, 0.133731]"
N#Cc1cc(Sc2ccc(N)c(C#N)c2)ccc1N,"[-0.464823, 0.286846, -0.084603, -0.125755, 0.030068, -0.149023, 0.027431, -0.077631, -0.216578, 0.3051, -0.637938, -0.088816, 0.287778, -0.46514, -0.122979, -0.0756, -0.218164, 0.304969, -0.628999, 0.125131, 0.119228, 0.133047, 0.341396, 0.342728, 0.125576, 0.118097, 0.132773, 0.34139, 0.334492]"
COc1cccc(CC(=O)N2CCOCC3(CN(C)CC3C)C2)c1,"[-0.130587, -0.21676, 0.271865, -0.233385, -0.063843, -0.194004, 0.152807, -0.3026, 0.511781, -0.573596, -0.176559, -0.065244, 0.026299, -0.279484, 0.002814, 0.048185, -0.093836, -0.177869, -0.228177, -0.063376, 0.013579, -0.359707, -0.080104, -0.304525, 0.094549, 0.110126, 0.094926, 0.127793, 0.106697, 0.114529, 0.1315, 0.112844, 0.074208, 0.096791, 0.054543, 0.076631, 0.071199, 0.066429, 0.063579, 0.071263, 0.094934, 0.09463, 0.072166, 0.07902, 0.052149, 0.054913, 0.108774, 0.108361, 0.104903, 0.088798, 0.071823, 0.118249]"
COCC(=O)NC(C(=O)NCC1CC1(C)C)C(C)C,"[-0.13489, -0.234687, -0.083116, 0.528084, -0.579455, -0.430682, 0.00513, 0.51567, -0.543501, -0.424785, 0.025359, -0.106649, -0.314176, 0.220284, -0.376235, -0.381878, 0.089457, -0.373856, -0.365198, 0.103356, 0.081209, 0.086636, 0.107916, 0.089962, 0.291799, 0.080674, 0.301396, 0.068727, 0.083831, 0.081435, 0.119661, 0.113837, 0.112571, 0.106453, 0.111096, 0.106393, 0.105844, 0.110156, 0.059461, 0.113381, 0.103263, 0.106871, 0.106347, 0.101294, 0.111557]"
Cc1cc(=O)oc2c3c4c(cc12)OCCN4CCC3,"[-0.375041, 0.222778, -0.386432, 0.604827, -0.575976, -0.247562, 0.192478, -0.096835, 0.057994, 0.153255, -0.236178, -0.102116, -0.251202, 0.041347, -0.076989, -0.11832, -0.01638, -0.150813, -0.134921, 0.132617, 0.129207, 0.132255, 0.151047, 0.130337, 0.084686, 0.068173, 0.095246, 0.076114, 0.076198, 0.062399, 0.09085, 0.083046, 0.087771, 0.096139]"
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCNCC1,"[-0.305262, -0.209089, 0.533271, -0.520209, -0.289854, 0.176178, -0.162504, -0.085962, -0.103366, -0.085768, -0.165055, 0.12789, 0.540644, -0.501456, -0.244544, -0.125765, -0.225357, 0.014273, -0.45001, 0.022017, -0.224138, 0.104955, 0.1042, 0.101779, 0.108445, 0.105085, 0.117483, 0.106566, 0.105898, 0.104018, 0.121256, 0.101077, 0.108763, 0.106469, 0.088063, 0.101527, 0.068716, 0.063508, 0.239904, 0.067163, 0.070843, 0.092762, 0.095588]"
CC(C)c1nc2c(Cl)cc(F)cn2c1CC#N,"[-0.350598, 0.087936, -0.354879, 0.126826, -0.462957, 0.209318, 0.093268, -0.064049, -0.270631, 0.268358, -0.141807, -0.15391, 0.021987, 0.005704, -0.196132, 0.329768, -0.465218, 0.106291, 0.106388, 0.112884, 0.052937, 0.1144, 0.108155, 0.101883, 0.16965, 0.14458, 0.146032, 0.153815]"
O=S(=O)(CCC1OCCO1)c1nc2ccccc2[nH]1,"[-0.584703, 1.066841, -0.574284, -0.282769, -0.215614, 0.371847, -0.338547, 0.037067, 0.033587, -0.335798, 0.15598, -0.431969, 0.148406, -0.150977, -0.113849, -0.094508, -0.187018, 0.152808, -0.295764, 0.14353, 0.145294, 0.109067, 0.111619, 0.038105, 0.075608, 0.062258, 0.063425, 0.075454, 0.125999, 0.109573, 0.109766, 0.127486, 0.342082]"
Cc1sc(C)c(C2C=CN=CN2)c1Br,"[-0.353299, 0.043543, -0.004308, 0.054409, -0.357628, -0.100673, 0.197346, -0.251879, 0.067065, -0.484406, 0.258324, -0.366409, -0.028978, -0.07733, 0.126938, 0.133972, 0.125253, 0.126359, 0.133203, 0.127893, 0.047049, 0.119202, 0.088453, 0.081719, 0.294182]"
CCC(CC(=O)Nc1nncn1C)c1ccccc1,"[-0.325571, -0.107898, 0.010533, -0.309478, 0.59562, -0.535891, -0.469039, 0.372807, -0.359359, -0.266659, 0.052222, -0.011871, -0.218081, 0.08144, -0.152552, -0.093302, -0.115414, -0.090849, -0.155927, 0.098728, 0.104861, 0.103482, 0.06961, 0.071073, 0.066549, 0.10935, 0.124088, 0.326682, 0.132721, 0.122738, 0.126414, 0.124166, 0.103134, 0.102615, 0.103671, 0.101856, 0.107534]"
CCC(C)C(C)N(C(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C)C1CC1,"[-0.325336, -0.101723, 0.014566, -0.359788, 0.139056, -0.386577, -0.229162, 0.507376, -0.561236, -0.27888, -0.127987, 0.324734, -0.396193, -0.454341, 0.340664, -0.502222, 0.535823, -0.589964, -0.362449, 0.043625, 0.236062, -0.395533, 0.096318, -0.239585, -0.255497, 0.098804, 0.098217, 0.099109, 0.067391, 0.070214, 0.051858, 0.108095, 0.097263, 0.106156, 0.0629, 0.107581, 0.113942, 0.117431, 0.1126, 0.116811, 0.137696, 0.133598, 0.132879, 0.186676, 0.31671, 0.142733, 0.146986, 0.152212, 0.061622, 0.123063, 0.12067, 0.124426, 0.120609]"
Cc1c(C(C)C)cc(Br)c2nncn12,"[-0.399525, 0.185039, -0.017431, 0.09919, -0.360067, -0.359394, -0.154952, 0.022216, -0.069172, 0.213943, -0.311759, -0.233853, 0.050412, -0.04611, 0.136844, 0.138068, 0.1395, 0.053711, 0.111329, 0.108874, 0.107928, 0.10709, 0.109371, 0.110807, 0.128931, 0.129011]"
CC(=O)N1CCC(Oc2nccnc2N(C)C)C1,"[-0.472237, 0.561811, -0.609735, -0.164927, -0.010314, -0.213056, 0.200674, -0.263046, 0.300795, -0.379474, -0.004967, 0.007031, -0.365139, 0.194475, -0.067216, -0.222665, -0.220992, -0.075997, 0.141631, 0.140803, 0.149469, 0.060423, 0.076726, 0.106017, 0.101346, 0.055973, 0.095324, 0.093651, 0.104991, 0.107434, 0.095032, 0.093176, 0.106083, 0.100184, 0.085403, 0.091312]"
ClC(Cl)C(=O)N1c2c(cc(O)cc2)CCC1,"[-0.119055, 0.048091, -0.11316, 0.448941, -0.49804, -0.173888, 0.089827, 0.055391, -0.28292, 0.323634, -0.511114, -0.258, -0.124442, -0.155509, -0.145533, -0.037291, 0.122095, 0.13594, 0.40684, 0.129314, 0.133217, 0.088889, 0.094328, 0.090381, 0.085173, 0.079491, 0.087399]"
Nn1c(CC(F)(F)F)nc2cc3c(cc12)OCCO3,"[-0.536457, 0.063289, 0.306331, -0.420144, 0.804175, -0.250459, -0.261185, -0.254108, -0.491277, 0.146944, -0.254978, 0.132116, 0.149997, -0.287611, 0.045247, -0.237305, 0.014466, 0.012814, -0.242659, 0.294402, 0.296082, 0.156597, 0.176115, 0.151672, 0.140681, 0.09485, 0.077591, 0.095648, 0.077166]"
O=C(O)Cn1nnnc1C1(NCc2ccccc2)CCCCC1,"[-0.53632, 0.680418, -0.536214, -0.208343, 0.104739, -0.16775, -0.083222, -0.315189, 0.191313, 0.195919, -0.440005, -0.032723, 0.081888, -0.15334, -0.089441, -0.104182, -0.094816, -0.145621, -0.198306, -0.113663, -0.126779, -0.116967, -0.204061, 0.427704, 0.125632, 0.144515, 0.245341, 0.080957, 0.061067, 0.108642, 0.102246, 0.10261, 0.106089, 0.108251, 0.090211, 0.098962, 0.079283, 0.067894, 0.066989, 0.074343, 0.077637, 0.065107, 0.085449, 0.093733]"
Cc1nn(-c2ccccn2)c(CC(C)(C)C(=O)O)c1C(=O)O,"[-0.406734, 0.262221, -0.380813, 0.057689, 0.289284, -0.196097, -0.014712, -0.139979, 0.110839, -0.393312, 0.19469, -0.245726, 0.113867, -0.376761, -0.380126, 0.652303, -0.576059, -0.535141, -0.333402, 0.677709, -0.563455, -0.552931, 0.141764, 0.150104, 0.140285, 0.150146, 0.129713, 0.132953, 0.102569, 0.102043, 0.121922, 0.121175, 0.114005, 0.12836, 0.118808, 0.11558, 0.119019, 0.431646, 0.416554]"
Cc1cc2oc(=O)c3c(c2cc1Cl)CCNC3,"[-0.373585, 0.1372, -0.255809, 0.249576, -0.25157, 0.558533, -0.528876, -0.151015, 0.11421, -0.067642, -0.171101, 0.073598, -0.121575, -0.188718, 0.017645, -0.429447, 0.010632, 0.125316, 0.130551, 0.125374, 0.148176, 0.12589, 0.103232, 0.107123, 0.073596, 0.0425, 0.253526, 0.081754, 0.060907]"
OCC12COC(c3ccco3)N1C(c1ccco1)OC2,"[-0.542428, 0.032587, 0.134684, 0.003848, -0.313733, 0.233983, 0.131104, -0.217334, -0.204085, 0.020935, -0.154244, -0.33342, 0.215244, 0.122845, -0.242611, -0.200817, 0.013452, -0.134485, -0.305653, -0.006089, 0.379061, 0.079189, 0.058106, 0.075716, 0.071498, 0.043502, 0.155533, 0.145102, 0.120807, 0.061727, 0.15265, 0.141602, 0.114683, 0.06191, 0.085132]"
CN(Cc1cnn(C)c1)C(=O)C1(Sc2ccccc2)CCCC1,"[-0.222247, -0.1473, -0.035311, -0.037342, -0.057322, -0.348233, 0.221829, -0.257241, -0.171593, 0.450167, -0.514243, 0.060503, -0.19891, 0.078788, -0.119865, -0.092212, -0.094256, -0.093523, -0.123881, -0.174931, -0.119324, -0.121637, -0.173388, 0.116292, 0.092419, 0.108148, 0.083616, 0.095244, 0.132632, 0.122615, 0.121245, 0.128849, 0.137181, 0.107888, 0.10623, 0.104798, 0.106499, 0.109052, 0.084373, 0.086522, 0.073519, 0.064718, 0.064724, 0.073108, 0.089327, 0.082474]"
Cc1nc(I)oc1C(=O)O,"[-0.393223, 0.283443, -0.455322, 0.315335, 0.047656, -0.154896, -0.050237, 0.63072, -0.567016, -0.535098, 0.146362, 0.145645, 0.147955, 0.438677]"
Cc1csc(CN(C)C(=O)CN2C(=O)OCC2C(C)C)n1,"[-0.383528, 0.281227, -0.302249, 0.047509, 0.17671, -0.089982, -0.100939, -0.239187, 0.469742, -0.556774, -0.130291, -0.244436, 0.654923, -0.571661, -0.303953, 0.031159, 0.059117, 0.074675, -0.364969, -0.368012, -0.414782, 0.130542, 0.125779, 0.126209, 0.168634, 0.111556, 0.11565, 0.100297, 0.116882, 0.126988, 0.11211, 0.11488, 0.078513, 0.084594, 0.064514, 0.05351, 0.105533, 0.107767, 0.111033, 0.10331, 0.113899, 0.103501]"
COC(=O)[C@@H]1N[C@@H](O)[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C,"[-0.121578, -0.259627, 0.567842, -0.510112, -0.021214, -0.46591, 0.331351, -0.588676, 0.05192, -0.163758, -0.176348, 0.096095, -0.307768, 0.688189, -0.580319, -0.35751, 0.454075, -0.438367, -0.439951, -0.417852, 0.096597, 0.102118, 0.111098, 0.077837, 0.27703, 0.023258, 0.379849, 0.07473, 0.086387, 0.08395, 0.086939, 0.085507, 0.071516, 0.127336, 0.121348, 0.123631, 0.123705, 0.124809, 0.124401, 0.122541, 0.113991, 0.120942]"
CC(=O)NC(NC(C)=O)C(O)C(O)C(O)C(O)CO,"[-0.481031, 0.635156, -0.587765, -0.476944, 0.238425, -0.486384, 0.643733, -0.480055, -0.614645, 0.121974, -0.560714, 0.102227, -0.54347, 0.131775, -0.530682, 0.125689, -0.562522, 0.03832, -0.546747, 0.1472, 0.144954, 0.14906, 0.3055, 0.069767, 0.303224, 0.147147, 0.150827, 0.148423, 0.051691, 0.363892, 0.057098, 0.391638, 0.070385, 0.380275, 0.039392, 0.383176, 0.078138, 0.065596, 0.386275]"
Clc1c(C#N)ccc(C2=NN3[C@H]([C@@H]2OC)C[C@@H](O)C3)c1C,"[-0.073699, 0.066062, -0.0078, 0.276861, -0.434364, -0.095254, -0.128496, 0.026275, 0.107727, -0.283224, -0.058068, 0.044605, 0.090492, -0.245036, -0.139578, -0.252667, 0.26528, -0.586958, -0.108089, 0.087425, -0.376086, 0.132966, 0.119243, 0.074302, 0.055725, 0.084562, 0.08605, 0.105817, 0.101325, 0.088515, 0.023225, 0.381565, 0.089858, 0.096992, 0.129354, 0.127211, 0.127881]"
COCC(O)CN(C)c1c(F)cc(CN)cc1F,"[-0.135593, -0.243729, -0.024317, 0.1935, -0.570503, -0.110465, -0.100353, -0.222086, -0.069147, 0.232164, -0.138723, -0.293274, 0.114728, 0.043495, -0.681841, -0.31355, 0.224177, -0.139007, 0.081555, 0.08333, 0.100502, 0.059322, 0.060976, 0.059438, 0.376413, 0.08497, 0.081394, 0.101448, 0.083346, 0.11187, 0.134245, 0.044423, 0.065904, 0.28332, 0.282599, 0.139469]"
O=C(O)c1cccc2c1C(=O)N(CC1CCCO1)C2,"[-0.545906, 0.668347, -0.543252, -0.032268, -0.122813, -0.067653, -0.139894, 0.07947, -0.106315, 0.46261, -0.532634, -0.165183, -0.094842, 0.191176, -0.194186, -0.150838, 0.077104, -0.334185, -0.079206, 0.422423, 0.12302, 0.113217, 0.121251, 0.094385, 0.088101, 0.037229, 0.081831, 0.093775, 0.078918, 0.080428, 0.051655, 0.040959, 0.100582, 0.102694]"
COc1ccc2c(=O)c(Br)cccc2c1OC,"[-0.13702, -0.17475, 0.156663, -0.212357, -0.104079, -0.07197, 0.419978, -0.450004, -0.012139, -0.103649, -0.095953, -0.088593, -0.109689, -0.00267, 0.102012, -0.188912, -0.134103, 0.102507, 0.112968, 0.101694, 0.128723, 0.121931, 0.128944, 0.111019, 0.110089, 0.097964, 0.092738, 0.098657]"
NCc1ncc(OC2CC2)cc1I,"[-0.664154, 0.014343, 0.182739, -0.330419, -0.050859, 0.23093, -0.237674, 0.157626, -0.267569, -0.263828, -0.190938, 0.000157, -0.091836, 0.284556, 0.278096, 0.064857, 0.055012, 0.101523, 0.071707, 0.124338, 0.129751, 0.134694, 0.12039, 0.146558]"
CC1CN(C(=O)c2nc(-c3ccccc3)oc2C2CC2)C(C)CO1,"[-0.393156, 0.220135, -0.10313, -0.17158, 0.474036, -0.566006, -0.045119, -0.421652, 0.336845, -0.00673, -0.107136, -0.097985, -0.089518, -0.093065, -0.11707, -0.199912, 0.180644, -0.070949, -0.212785, -0.218188, 0.121833, -0.387197, 0.001723, -0.30704, 0.119243, 0.119012, 0.118404, 0.03688, 0.086683, 0.104981, 0.114535, 0.11128, 0.105395, 0.106993, 0.111419, 0.109403, 0.121349, 0.118778, 0.11914, 0.118443, 0.067679, 0.117145, 0.118818, 0.112278, 0.052884, 0.08226]"
COC(=O)CN(C)Cc1cccc(C(=O)Nc2c(C)cnn2C)c1,"[-0.130705, -0.252409, 0.598912, -0.518027, -0.190274, -0.117091, -0.230935, -0.06985, 0.093337, -0.14713, -0.08536, -0.110944, -0.036151, 0.558751, -0.559, -0.438974, 0.137424, -0.024101, -0.328322, -0.087464, -0.331144, 0.140348, -0.245995, -0.148604, 0.103748, 0.103959, 0.111837, 0.089694, 0.114001, 0.101885, 0.100636, 0.081348, 0.086741, 0.064242, 0.107777, 0.103837, 0.110678, 0.318475, 0.113873, 0.120474, 0.105348, 0.122035, 0.128952, 0.114651, 0.120446, 0.099072]"
CC1CCCC(C)N1C(C(=O)N1CCNCC1)c1ccccn1,"[-0.394989, 0.166346, -0.174409, -0.115001, -0.172316, 0.16586, -0.380811, -0.2411, -0.066589, 0.450785, -0.531347, -0.177232, -0.04812, -0.011867, -0.446445, 0.007198, -0.046472, 0.227576, -0.170998, -0.039474, -0.161049, 0.08856, -0.354178, 0.10985, 0.10747, 0.110891, 0.037903, 0.065855, 0.073558, 0.065119, 0.063927, 0.064519, 0.076205, 0.033377, 0.108186, 0.107764, 0.102786, 0.075088, 0.065205, 0.086869, 0.064504, 0.080789, 0.241808, 0.059829, 0.05306, 0.082192, 0.066754, 0.113489, 0.108692, 0.115769, 0.08461]"
COc1cc(OC)cc(C(=O)N2C(C)CC2(C)C)c1,"[-0.12938, -0.211201, 0.30118, -0.389646, 0.300026, -0.210782, -0.130841, -0.294164, 0.028135, 0.500194, -0.57762, -0.271936, 0.194368, -0.386708, -0.284692, 0.354118, -0.412554, -0.41581, -0.285413, 0.098396, 0.096728, 0.1104, 0.124451, 0.098952, 0.110307, 0.097508, 0.134144, 0.043636, 0.114919, 0.108843, 0.117717, 0.104993, 0.109775, 0.118202, 0.115816, 0.123108, 0.119992, 0.114944, 0.123356, 0.136535]"
CN(C)CCNc1ncccc1CNc1ncnc2cccc(F)c12,"[-0.224656, -0.145113, -0.227954, -0.054792, 0.003276, -0.405564, 0.329021, -0.415441, 0.097964, -0.200283, -0.08224, -0.074477, 0.006692, -0.38877, 0.414563, -0.480389, 0.278879, -0.446153, 0.263939, -0.188216, -0.034897, -0.247055, 0.287624, -0.12727, -0.222687, 0.080101, 0.09781, 0.100436, 0.074731, 0.10148, 0.092896, 0.067278, 0.070092, 0.069364, 0.051234, 0.243638, 0.078978, 0.113193, 0.114081, 0.075286, 0.095149, 0.291799, 0.08211, 0.125583, 0.118285, 0.140475]"
O=c1c(O)c(-c2ccccc2)oc2c(CP(=O)(O)O)cccc12,"[-0.521035, 0.336974, 0.060849, -0.443832, 0.132275, 0.023026, -0.123628, -0.100642, -0.091114, -0.101441, -0.117719, -0.160305, 0.188485, 0.050819, -0.457798, 1.397155, -0.827894, -0.698191, -0.702601, -0.112808, -0.107501, -0.084034, -0.125788, 0.397279, 0.115042, 0.115864, 0.112058, 0.111914, 0.117405, 0.160885, 0.176514, 0.455672, 0.458896, 0.123408, 0.121246, 0.120565]"
O=c1nc(NC(=O)C)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1C#N,"[-0.583282, 0.639161, -0.582225, 0.490317, -0.440665, 0.65311, -0.520706, -0.495523, -0.344414, 0.125131, -0.188283, 0.282612, -0.315578, 0.093988, 0.039738, -0.544079, 0.196414, -0.559215, -0.145857, 0.299014, -0.436941, 0.320838, 0.157515, 0.153544, 0.158014, 0.156692, 0.108669, 0.072445, 0.066177, 0.073579, 0.069858, 0.387075, 0.06429, 0.39231, 0.156279]"
Cc1ccccc1Sc1nccnc1SCC(=O)N1CCCC1,"[-0.377119, 0.137911, -0.159189, -0.074973, -0.108175, -0.114016, 0.008704, -0.08075, 0.127674, -0.282546, 0.02406, 0.026741, -0.289072, 0.115826, -0.032638, -0.277586, 0.52294, -0.555883, -0.171073, -0.011954, -0.142709, -0.134009, -0.01919, 0.12266, 0.117664, 0.123634, 0.111704, 0.103194, 0.110427, 0.110872, 0.103653, 0.098033, 0.132375, 0.136679, 0.077706, 0.062914, 0.078356, 0.083728, 0.082934, 0.076446, 0.066898, 0.067149]"
O1c2c(ccc(N=Nc3c(N)nn(-c4ccccc4)c3N)c2)OC1,"[-0.253069, 0.160786, 0.155275, -0.185845, -0.173186, 0.159079, -0.220248, -0.110029, -0.151672, 0.348461, -0.650144, -0.469983, 0.024633, 0.17094, -0.165634, -0.077684, -0.116947, -0.079245, -0.187533, 0.311081, -0.617635, -0.271527, -0.254714, 0.22211, 0.137481, 0.108838, 0.344901, 0.330244, 0.121014, 0.111193, 0.106446, 0.10846, 0.120492, 0.314142, 0.334902, 0.145454, 0.074288, 0.074877]"
CN(C)C(=O)c1nc(-c2ccc(Cl)cc2)nn1C,"[-0.217024, -0.045001, -0.223167, 0.40992, -0.558347, 0.1268, -0.432731, 0.267245, 0.013098, -0.091298, -0.159106, 0.160827, -0.144286, -0.158171, -0.092298, -0.360317, 0.204196, -0.248619, 0.105777, 0.105461, 0.121818, 0.114483, 0.108953, 0.103706, 0.119678, 0.130318, 0.130885, 0.115864, 0.129554, 0.132785, 0.128998]"
S=C1SCC(=O)N1NC(=O)c1ccc(C(C)(C)C)cc1,"[-0.321265, 0.147301, 0.030105, -0.299159, 0.547165, -0.460486, -0.018732, -0.345207, 0.533735, -0.502163, -0.059444, -0.104221, -0.142815, 0.065875, 0.229456, -0.385111, -0.383954, -0.380717, -0.133899, -0.10132, 0.172774, 0.171768, 0.30468, 0.113837, 0.112158, 0.11235, 0.106278, 0.110029, 0.108294, 0.107105, 0.113086, 0.109198, 0.111092, 0.106445, 0.111468, 0.114295]"
CCC(COC)n1cnc(-c2ccccc2)c1-c1ccncc1,"[-0.3275, -0.125075, 0.080305, 0.0072, -0.24617, -0.138042, -0.056634, 0.098783, -0.435532, 0.075929, 0.058047, -0.128244, -0.098753, -0.11086, -0.092934, -0.136156, 0.003436, 0.101857, -0.180858, 0.10406, -0.352513, 0.101174, -0.183891, 0.102289, 0.112018, 0.098706, 0.088071, 0.079583, 0.062981, 0.059939, 0.060516, 0.083699, 0.082461, 0.103467, 0.112009, 0.106516, 0.104743, 0.101187, 0.102251, 0.09633, 0.127777, 0.086577, 0.085958, 0.125291]"
CC(=O)Nc1sc(S(N)(=O)=O)cc1S(N)(=O)=O,"[-0.488041, 0.647035, -0.511728, -0.402526, 0.223241, 0.142544, -0.234688, 1.253583, -0.801418, -0.583113, -0.601541, -0.053215, -0.265597, 1.259303, -0.792889, -0.585634, -0.613183, 0.167133, 0.155929, 0.163278, 0.327603, 0.357415, 0.364951, 0.146699, 0.366664, 0.358195]"
CCOC(=O)n1oc2ccc(Br)cc2c1=O,"[-0.363926, 0.127961, -0.295969, 0.66396, -0.539713, -0.137541, -0.125024, 0.227586, -0.164651, -0.083839, 0.087812, -0.121674, -0.092997, -0.137812, 0.483087, -0.460361, 0.11956, 0.118109, 0.119265, 0.073336, 0.075643, 0.150082, 0.13321, 0.143893]"
CNC(=O)c1c(-c2ccccc2)cnnc1N1CCNCC1,"[-0.166514, -0.35748, 0.537002, -0.566333, -0.150483, 0.057423, 0.053084, -0.127586, -0.087603, -0.094889, -0.096694, -0.136943, -0.023162, -0.169839, -0.232984, 0.267583, -0.198278, -0.054794, -0.009072, -0.437378, -0.012569, -0.063583, 0.116981, 0.094956, 0.093976, 0.30572, 0.119764, 0.108341, 0.105375, 0.108379, 0.109335, 0.110231, 0.076288, 0.062797, 0.074396, 0.062831, 0.22943, 0.059059, 0.073856, 0.086051, 0.073329]"
CCOC(=O)c1nnsc1-n1nnc2ccccc12,"[-0.366223, 0.125286, -0.278999, 0.573248, -0.500063, -0.044553, -0.081068, -0.149061, 0.146086, 0.055583, 0.056757, -0.061917, -0.208172, 0.102643, -0.120261, -0.098601, -0.058392, -0.162566, 0.082746, 0.120075, 0.118831, 0.118721, 0.069384, 0.073392, 0.134634, 0.11695, 0.114853, 0.120689]"
N#CC1(C(=O)O)CC1(c1ccccc1)c1ccccc1,"[-0.433363, 0.289424, -0.068731, 0.651231, -0.538422, -0.520643, -0.262694, 0.069768, 0.041949, -0.134657, -0.084416, -0.101572, -0.094083, -0.132734, 0.045964, -0.136141, -0.092074, -0.099947, -0.083758, -0.129639, 0.430616, 0.151838, 0.148545, 0.109617, 0.108808, 0.105867, 0.10749, 0.111904, 0.11119, 0.106246, 0.10541, 0.107702, 0.109304]"
CC(C)(C)NCC(O)COc1cccc2c1SCCC2,"[-0.416674, 0.379382, -0.406023, -0.409017, -0.466532, -0.070313, 0.20479, -0.573245, 0.006963, -0.226717, 0.222823, -0.248932, -0.085519, -0.194995, 0.078093, -0.101208, -0.093185, -0.137071, -0.114006, -0.158752, 0.112383, 0.110477, 0.114866, 0.109454, 0.111417, 0.116895, 0.115606, 0.111635, 0.110428, 0.247916, 0.055699, 0.081623, 0.035824, 0.35033, 0.07505, 0.076219, 0.120617, 0.104015, 0.105926, 0.096005, 0.109222, 0.083439, 0.080434, 0.088403, 0.086258]"
CCC1CCCCN1C1=Nc2ccc(N)cc2OC1C,"[-0.32591, -0.137696, 0.124894, -0.180814, -0.118359, -0.147997, -0.007198, -0.173712, 0.266903, -0.480319, 0.07751, -0.144711, -0.264735, 0.303001, -0.682546, -0.349922, 0.197481, -0.262812, 0.16592, -0.395807, 0.100819, 0.099756, 0.103567, 0.077758, 0.069274, 0.044314, 0.081809, 0.086346, 0.072029, 0.064257, 0.0833, 0.073582, 0.073034, 0.061472, 0.115466, 0.112331, 0.321219, 0.320318, 0.139147, 0.062476, 0.122111, 0.125189, 0.127256]"
S=c1sc(-c2nc3c(nccc3)n2C)c(N)n1C,"[-0.449415, 0.154045, 0.051358, -0.279544, 0.312493, -0.483536, 0.112392, 0.228402, -0.400167, 0.079199, -0.171015, -0.122069, -0.076919, -0.195115, 0.373525, -0.623808, -0.021999, -0.214007, 0.081847, 0.114564, 0.127197, 0.11466, 0.127389, 0.114755, 0.339497, 0.325867, 0.125975, 0.129578, 0.124851]"
Cc1ccc(CNc2nncn2Cc2ccccc2)nc1,"[-0.373846, 0.105171, -0.096636, -0.185672, 0.215743, -0.045642, -0.417694, 0.367487, -0.367629, -0.274419, 0.051836, -0.094467, -0.059911, 0.077633, -0.149271, -0.084052, -0.109697, -0.087779, -0.156622, -0.35923, 0.027047, 0.118864, 0.123111, 0.123214, 0.117964, 0.127755, 0.095833, 0.099481, 0.26879, 0.128408, 0.102288, 0.088739, 0.110115, 0.10722, 0.104006, 0.104855, 0.108994, 0.088014]"
NC(Cc1ccc(Cl)cc1)(C(=O)O)c1ccccc1,"[-0.712871, 0.146335, -0.232811, 0.10029, -0.124211, -0.162559, 0.149586, -0.154784, -0.156527, -0.11876, 0.627988, -0.522699, -0.533711, 0.028942, -0.132045, -0.095327, -0.105215, -0.080744, -0.135841, 0.296769, 0.29975, 0.105488, 0.105514, 0.116063, 0.127598, 0.123877, 0.105296, 0.423134, 0.099282, 0.103726, 0.103757, 0.102529, 0.102183]"
O=C(NN=C1[C@@H]2[C@@H](C)C(C)(C)[C@H](C1)C2)c1ccncc1,"[-0.517631, 0.513401, -0.27849, -0.249083, 0.21023, -0.081384, 0.008486, -0.348031, 0.170523, -0.382766, -0.388277, -0.022893, -0.241976, -0.205627, 0.005874, -0.162269, 0.097146, -0.343639, 0.10084, -0.171022, 0.274948, 0.089741, 0.054414, 0.106296, 0.103979, 0.106607, 0.102979, 0.108891, 0.108913, 0.112401, 0.100925, 0.108539, 0.070698, 0.109526, 0.102589, 0.092642, 0.09248, 0.133429, 0.091789, 0.088282, 0.126517]"
S(C1(CNC(=O)c2nn(-c3c(F)cccc3)cc2)CCOCC1)C,"[-0.158318, 0.131859, -0.027672, -0.404243, 0.511299, -0.552161, 0.047796, -0.306538, 0.171046, 0.021452, 0.22695, -0.141155, -0.217051, -0.067481, -0.102302, -0.133855, -0.073975, -0.22734, -0.234227, 0.076512, -0.290714, 0.074142, -0.224369, -0.345536, 0.096905, 0.080837, 0.271865, 0.14715, 0.114926, 0.116482, 0.128092, 0.143688, 0.153728, 0.098142, 0.08922, 0.054861, 0.043032, 0.068219, 0.045158, 0.092398, 0.10302, 0.120932, 0.143622, 0.133605]"
O=C(O)c1cccnc1SCC(F)(F)C(F)F,"[-0.554807, 0.66068, -0.528017, -0.156965, -0.018338, -0.162821, 0.128915, -0.339391, 0.202277, -0.017754, -0.321646, 0.446824, -0.209, -0.210583, 0.300894, -0.188145, -0.189237, 0.428804, 0.128878, 0.12778, 0.09342, 0.164722, 0.141347, 0.072164]"
N=C(N)c1c(F)cccc1N1CCN(CCO)CC1,"[-0.741859, 0.540839, -0.697373, -0.246042, 0.287815, -0.158257, -0.281853, -0.041677, -0.236646, 0.193552, -0.150969, -0.050762, -0.058571, -0.2073, -0.085685, 0.098416, -0.55415, -0.060997, -0.051554, 0.309526, 0.330419, 0.32109, 0.138624, 0.110786, 0.111466, 0.088149, 0.075551, 0.071862, 0.06371, 0.0798, 0.043005, 0.067922, 0.041878, 0.365701, 0.084423, 0.067035, 0.063597, 0.068527]"
FC(F)(F)C1(C)Oc2c(cc([N+]([O-])=O)cc2)C(C(=O)NC)=C1,"[-0.234955, 0.676769, -0.229085, -0.231356, 0.181443, -0.408891, -0.230003, 0.270082, -0.03653, -0.130666, 0.024649, 0.584402, -0.401757, -0.39851, -0.080894, -0.188085, -0.031456, 0.527561, -0.548508, -0.36677, -0.158721, -0.20483, 0.144232, 0.140796, 0.149128, 0.126848, 0.136151, 0.147317, 0.306107, 0.097789, 0.118214, 0.099641, 0.149887]"
O=C(N(C1(C(=O)NCC=C)CCCCC1)CC=C)c1cnccc1,"[-0.525221, 0.472355, -0.225115, 0.124431, 0.483483, -0.551369, -0.404769, 0.035985, -0.052967, -0.34772, -0.187103, -0.11893, -0.124285, -0.113647, -0.198256, -0.032574, -0.050066, -0.32205, -0.070953, 0.074903, -0.338517, 0.091876, -0.135217, -0.053323, 0.285177, 0.073734, 0.091596, 0.097873, 0.134432, 0.134067, 0.091502, 0.086446, 0.076286, 0.070153, 0.065594, 0.064317, 0.05881, 0.07535, 0.08696, 0.101795, 0.100905, 0.086607, 0.090809, 0.133786, 0.139951, 0.097122, 0.091119, 0.120849, 0.11381]"
CCOC(=O)c1c(Cl)c2ccccc2n(C)c1=O,"[-0.363706, 0.126995, -0.291159, 0.606296, -0.510641, -0.267656, 0.148865, -0.052472, -0.058429, -0.096332, -0.116511, -0.050274, -0.19756, 0.171923, -0.080695, -0.225837, 0.489137, -0.534283, 0.117037, 0.11766, 0.11515, 0.069952, 0.065036, 0.103983, 0.114739, 0.109882, 0.119838, 0.116427, 0.135483, 0.117151]"
Cc1cc(C)cc(N(C)c2nccnc2C(=N)N)c1,"[-0.373462, 0.183131, -0.257889, 0.184295, -0.37358, -0.267216, 0.195147, -0.172525, -0.21681, 0.271208, -0.336568, 0.063051, 0.0201, -0.282324, 0.023176, 0.473073, -0.743266, -0.667573, -0.271533, 0.119008, 0.11803, 0.115605, 0.109022, 0.116745, 0.118722, 0.117838, 0.124424, 0.113575, 0.116383, 0.100251, 0.103996, 0.098907, 0.307444, 0.313475, 0.336153, 0.119987]"
CNS(=O)(=O)c1c(C(=O)O)sc(Cl)c1Cl,"[-0.150056, -0.489922, 1.175736, -0.56946, -0.570904, -0.158281, -0.114067, 0.661691, -0.515864, -0.537838, 0.188741, -0.014291, -0.007158, 0.065107, -0.029916, 0.091359, 0.100354, 0.115826, 0.326458, 0.432485]"
CCC(C(=O)O)N1C(=O)CSc2cccn2-c2ccccc21,"[-0.319736, -0.128092, 0.023727, 0.6297, -0.542864, -0.529771, -0.22751, 0.543824, -0.530822, -0.276316, -0.076168, 0.054887, -0.216154, -0.18556, -0.067267, -0.039562, 0.100061, -0.153222, -0.082138, -0.078869, -0.151842, 0.099252, 0.105526, 0.094893, 0.091577, 0.099174, 0.084534, 0.103586, 0.424521, 0.122635, 0.156345, 0.137837, 0.129082, 0.12159, 0.130616, 0.112715, 0.113129, 0.126681]"
CS(=O)(=O)NCC12COCC1CN(C(=O)Cc1ccco1)C2,"[-0.523832, 1.27074, -0.605659, -0.605306, -0.554681, -0.021804, 0.049428, 0.005477, -0.297325, 0.039491, -0.07079, -0.056405, -0.182024, 0.519722, -0.562335, -0.33394, 0.234024, -0.253818, -0.189503, 0.011815, -0.174524, -0.078315, 0.184188, 0.18337, 0.185744, 0.292579, 0.089679, 0.070233, 0.082356, 0.058754, 0.036271, 0.07046, 0.078749, 0.075991, 0.084072, 0.144019, 0.141415, 0.156891, 0.143071, 0.120045, 0.081554, 0.100121]"
Nc1ncnc2c1=NC(Sc1ccc(Cl)cc1)N=2,"[-0.567768, 0.471426, -0.516329, 0.317202, -0.472669, 0.347537, 0.068371, -0.337816, 0.212327, -0.108145, 0.052467, -0.088285, -0.153511, 0.161637, -0.137608, -0.153818, -0.104807, -0.423908, 0.355074, 0.358058, 0.085104, 0.125049, 0.117483, 0.137749, 0.13518, 0.12]"
N#Cc1cnc2c(OC(F)(F)F)cccc2c1N,"[-0.458281, 0.288133, -0.153532, 0.113339, -0.360634, 0.117846, 0.212724, -0.377914, 0.972741, -0.268849, -0.250376, -0.267354, -0.174637, -0.074762, -0.125961, -0.06029, 0.300875, -0.609249, 0.103742, 0.147427, 0.119479, 0.111831, 0.339366, 0.354335]"
CCCc1nn(C)c2c(=O)[nH]c(-c3ccccc3OCC)nc12,"[-0.328611, -0.064493, -0.167577, 0.123326, -0.35162, 0.218639, -0.255646, -0.127892, 0.529315, -0.568513, -0.407745, 0.379079, -0.126351, -0.081221, -0.137418, -0.051585, -0.237888, 0.24606, -0.251344, 0.117737, -0.378438, -0.410295, 0.08469, 0.098164, 0.098325, 0.099219, 0.06494, 0.067361, 0.093086, 0.090355, 0.13592, 0.121363, 0.123408, 0.307044, 0.1121, 0.110473, 0.105485, 0.12631, 0.073705, 0.060132, 0.113371, 0.120243, 0.12679]"
O=C1N(Cc2cc(C)ccc2)C(=O)C2(c3c1cccc3)C(=O)NC(=O)C2,"[-0.484733, 0.497438, -0.20966, -0.050984, 0.0831, -0.209913, 0.165762, -0.37447, -0.172905, -0.088561, -0.167824, 0.491771, -0.489795, -0.106316, 0.06517, -0.098175, -0.070806, -0.096608, -0.053698, -0.141134, 0.553234, -0.490607, -0.465914, 0.607642, -0.514715, -0.312736, 0.102559, 0.104984, 0.114951, 0.119195, 0.118697, 0.115964, 0.105822, 0.102883, 0.11238, 0.120152, 0.117262, 0.111807, 0.117748, 0.363224, 0.152084, 0.155727]"
CC1CN(CNC(=O)NCc2ccccc2)CC(C)O1,"[-0.414642, 0.234015, -0.115334, -0.210553, 0.127179, -0.510771, 0.674638, -0.632708, -0.464143, -0.001069, 0.075051, -0.143278, -0.09782, -0.108869, -0.097559, -0.152526, -0.110149, 0.231489, -0.398579, -0.338511, 0.111438, 0.117221, 0.121787, 0.037555, 0.085297, 0.07829, 0.057021, 0.043303, 0.310631, 0.277169, 0.068777, 0.087717, 0.105561, 0.104281, 0.103597, 0.104677, 0.106694, 0.072168, 0.085711, 0.022818, 0.116321, 0.1184, 0.117704]"
CC1CCc2sc3ncn4c(-c5cnccn5)nnc4c3c2C1,"[-0.366313, 0.087832, -0.153774, -0.155431, 0.006022, 0.024154, 0.136169, -0.354718, 0.206275, -0.060651, 0.162669, 0.128753, 0.043836, -0.27601, 0.039407, 0.04785, -0.290623, -0.2447, -0.283574, 0.260775, -0.108224, 0.026769, -0.189412, 0.106756, 0.102692, 0.104852, 0.049388, 0.080473, 0.081861, 0.097711, 0.094415, 0.096451, 0.106272, 0.100325, 0.106311, 0.093643, 0.091765]"
N=C(N)Nc1nc(-c2ccccc2)c2cc(F)ccc2n1,"[-0.805373, 0.660079, -0.741028, -0.476597, 0.541194, -0.476091, 0.254284, 0.02701, -0.124463, -0.091376, -0.098016, -0.089785, -0.128044, -0.051751, -0.250254, 0.293331, -0.161779, -0.185669, -0.138478, 0.228257, -0.469707, 0.31874, 0.336375, 0.325547, 0.331095, 0.115936, 0.109131, 0.108462, 0.10828, 0.114954, 0.13626, 0.146323, 0.133156]"
Clc1ccccc1Nc1nnc(-c2cccnc2)o1,"[-0.106508, 0.046629, -0.144674, -0.103932, -0.077691, -0.17947, 0.18792, -0.39056, 0.512106, -0.349598, -0.277518, 0.306744, -0.043569, -0.066171, -0.139631, 0.096147, -0.334591, 0.087291, -0.256868, 0.128374, 0.113859, 0.115027, 0.117332, 0.324511, 0.123554, 0.123429, 0.091309, 0.09655]"
S(c1n[nH]c2nc3c(c(N)c12)C1CC(C)=CC(C3)C1)C,"[-0.057515, 0.104901, -0.298139, -0.197998, 0.321169, -0.508035, 0.257336, -0.190309, 0.299905, -0.619285, -0.236719, 0.031493, -0.20174, 0.143746, -0.372727, -0.235811, 0.057964, -0.219989, -0.186515, -0.336252, 0.319731, 0.324599, 0.320107, 0.049783, 0.082012, 0.082613, 0.110989, 0.11099, 0.112539, 0.09694, 0.055875, 0.09282, 0.097376, 0.079961, 0.080476, 0.136637, 0.154468, 0.136605]"
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)sn1,"[-0.3912, 0.343513, -0.387069, 0.221182, -0.519279, 1.169077, -0.573577, -0.551896, -0.187845, -0.05128, -0.226437, 0.345068, -0.651832, -0.227292, -0.046251, 0.092058, -0.447631, 0.131328, 0.132894, 0.132958, 0.154131, 0.349503, 0.119465, 0.131613, 0.336892, 0.347026, 0.132961, 0.12192]"
COC(=O)CCN(C(=O)c1cccs1)c1nc2ccccc2o1,"[-0.128538, -0.263734, 0.637903, -0.530733, -0.32544, 0.009337, -0.293568, 0.537682, -0.453498, -0.156428, -0.086342, -0.115941, -0.154106, 0.136689, 0.505897, -0.507181, 0.144834, -0.159472, -0.115805, -0.097732, -0.196676, 0.171706, -0.23666, 0.101939, 0.112466, 0.101935, 0.135715, 0.140255, 0.078889, 0.097413, 0.141414, 0.135876, 0.158869, 0.126889, 0.107658, 0.103818, 0.13467]"
[O-][N+](=O)c1c(CCNc2ccc(C)cc2)c([N+]([O-])=O)cc([N+]([O-])=O)c1,"[-0.368391, 0.575343, -0.347743, 0.021647, 0.111762, -0.230486, 0.031298, -0.416986, 0.216969, -0.214644, -0.140584, 0.12234, -0.373249, -0.140949, -0.214089, 0.02068, 0.582732, -0.359151, -0.350992, -0.10071, 0.076706, 0.578383, -0.365182, -0.363489, -0.107597, 0.120213, 0.108615, 0.085896, 0.073696, 0.26228, 0.116014, 0.108261, 0.113572, 0.114606, 0.113946, 0.1106, 0.115606, 0.155492, 0.157581]"
O=C1NCc2c(NC(=O)C3CCCNC3)cccc21,"[-0.572419, 0.526491, -0.431709, -0.0114, -0.046914, 0.204551, -0.423095, 0.551313, -0.516411, -0.132934, -0.135091, -0.144859, 0.014021, -0.443622, -0.001132, -0.17688, -0.086785, -0.111612, -0.077682, 0.328528, 0.087685, 0.087248, 0.292982, 0.084126, 0.073562, 0.081373, 0.077842, 0.072965, 0.036232, 0.06327, 0.253652, 0.071029, 0.046627, 0.131066, 0.113535, 0.114447]"
P(=O)(c1ccccc1)(c1ccccc1)CC(=O)OCC,"[0.915429, -0.716234, -0.169332, -0.077573, -0.094956, -0.077397, -0.093469, -0.06799, -0.166295, -0.087033, -0.093516, -0.080426, -0.093247, -0.067677, -0.521464, 0.658152, -0.545832, -0.284316, 0.124659, -0.371568, 0.101087, 0.108079, 0.105206, 0.107522, 0.115545, 0.104489, 0.108246, 0.108169, 0.109632, 0.117151, 0.175527, 0.163309, 0.068837, 0.067537, 0.115481, 0.115887, 0.118383]"
[S+](O)(Cc1cc(-c2ccccc2)ccc1)CC(=O)N,"[0.735015, -0.520864, -0.289616, 0.094104, -0.193486, 0.083241, 0.048387, -0.145118, -0.090493, -0.094912, -0.090641, -0.14154, -0.124438, -0.068697, -0.153345, -0.42233, 0.678909, -0.566482, -0.652587, 0.441675, 0.168568, 0.179998, 0.11622, 0.107321, 0.110384, 0.109572, 0.11153, 0.110811, 0.122072, 0.119393, 0.119864, 0.178289, 0.186223, 0.360662, 0.37231]"
Cc1cc(Br)c2c(c1)C(C)(N)CCO2,"[-0.368419, 0.147882, -0.20074, 0.009484, -0.126491, 0.165368, -0.068373, -0.177547, 0.330033, -0.403665, -0.72244, -0.266516, 0.080738, -0.246367, 0.117328, 0.118166, 0.11512, 0.124289, 0.108265, 0.116547, 0.113306, 0.120949, 0.286171, 0.289476, 0.10274, 0.096954, 0.060698, 0.077042]"
CC[C@H](C)[C@@H](N)C(=O)N1CCCN1S(=O)(=O)c1ccc(C)cc1,"[-0.325166, -0.104009, 0.041502, -0.360357, 0.046351, -0.66906, 0.424002, -0.516806, -0.091097, -0.032807, -0.153276, -0.017912, -0.223895, 1.09671, -0.556687, -0.58832, -0.122309, -0.06839, -0.153262, 0.186592, -0.381173, -0.158144, -0.07593, 0.099963, 0.097953, 0.096254, 0.068282, 0.06487, 0.045057, 0.110131, 0.107506, 0.11088, 0.06198, 0.280348, 0.291909, 0.078434, 0.07603, 0.09463, 0.094859, 0.078053, 0.098369, 0.119987, 0.120189, 0.125909, 0.123031, 0.121913, 0.115628, 0.121272]"
CN1CC(NC(=O)c2cccn2C)C2OCCCC12,"[-0.224129, -0.200532, -0.087476, 0.103931, -0.43566, 0.499294, -0.565533, -0.049439, -0.213825, -0.207776, -0.086876, 0.082498, -0.223864, 0.106317, -0.315897, 0.063191, -0.164995, -0.176051, 0.047827, 0.099896, 0.073395, 0.098356, 0.070506, 0.068741, 0.086292, 0.292344, 0.130768, 0.128791, 0.123485, 0.114176, 0.118223, 0.117027, 0.046871, 0.071461, 0.042932, 0.078293, 0.085045, 0.077916, 0.080585, 0.04389]"
NC1=Nc2nc3ccccc3n2C2(N1)C(=O)Nc1cc(F)cc(F)c12,"[-0.674229, 0.632202, -0.613965, 0.488014, -0.52337, 0.161761, -0.163145, -0.121215, -0.109518, -0.188793, 0.10524, -0.229319, 0.280087, -0.474963, 0.477294, -0.4712, -0.398414, 0.270429, -0.356424, 0.369745, -0.150177, -0.395356, 0.346045, -0.126004, -0.29064, 0.347256, 0.359101, 0.12164, 0.100691, 0.102719, 0.103629, 0.328036, 0.341499, 0.16929, 0.182053]"
CNC(=O)OCc1c(C)oc(-c2ccccc2)c1COC(=O)NC,"[-0.152959, -0.432582, 0.703128, -0.645968, -0.304509, 0.078093, -0.134537, 0.244748, -0.398519, -0.193574, 0.120179, 0.035915, -0.133858, -0.093098, -0.105598, -0.093336, -0.130155, -0.099263, 0.06872, -0.337047, 0.705624, -0.612552, -0.421648, -0.147647, 0.107253, 0.085474, 0.100959, 0.323267, 0.079948, 0.081979, 0.137302, 0.128175, 0.140453, 0.111303, 0.105626, 0.102917, 0.106198, 0.103032, 0.076543, 0.083658, 0.30834, 0.10176, 0.086935, 0.109324]"
O=C1NC(CSc2nc[nH]n2)Nc2ccccc21,"[-0.582731, 0.555339, -0.472168, 0.317306, -0.225109, -0.048648, 0.265268, -0.450227, 0.157674, -0.114421, -0.334746, -0.449358, 0.24732, -0.226063, -0.052827, -0.151076, -0.065891, -0.170674, 0.305521, 0.02573, 0.127605, 0.126644, 0.128645, 0.322659, 0.311141, 0.123114, 0.106901, 0.108028, 0.115043]"
Clc1c2c(n(CC)c(=O)c1[N+]([O-])=O)cccc2,"[-0.026628, 0.118813, -0.047569, 0.179075, -0.122569, 0.022014, -0.353471, 0.461652, -0.520003, -0.15437, 0.608949, -0.354456, -0.355328, -0.19899, -0.042212, -0.110807, -0.098326, 0.098923, 0.080616, 0.120945, 0.107858, 0.123092, 0.125203, 0.111921, 0.117542, 0.108127]"
CC1=C(C(N)=O)C(c2ccccc2)N2N=C(c3cccs3)NC2=N1,"[-0.390597, 0.296931, -0.300403, 0.6285, -0.70022, -0.588992, 0.092964, 0.052853, -0.129758, -0.090831, -0.102324, -0.092494, -0.123937, -0.018723, -0.334717, 0.298919, -0.080683, -0.135267, -0.114718, -0.176062, 0.122252, -0.373828, 0.446933, -0.592626, 0.130719, 0.123921, 0.120099, 0.343771, 0.338215, 0.076634, 0.103052, 0.099048, 0.100504, 0.100332, 0.101054, 0.13006, 0.131882, 0.157996, 0.349541]"
Brc1c(=O)n2c(nc1C)c(O)c(Br)cc2,"[-0.064901, -0.194745, 0.470238, -0.514724, -0.066188, 0.253797, -0.476198, 0.336744, -0.399667, 0.178823, -0.43412, 0.018962, -0.053129, -0.170198, 0.021109, 0.124524, 0.14618, 0.146269, 0.396172, 0.149782, 0.131273]"
CN1C2=NC3C=CC=CC3C2=C(NCCCN)c2ccccc21,"[-0.215822, -0.043607, 0.289254, -0.535672, 0.152175, -0.131952, -0.120985, -0.120409, -0.109939, -0.011226, -0.105358, 0.1524, -0.422961, 0.018489, -0.19832, 0.077272, -0.700551, -0.069425, -0.1174, -0.128623, -0.075846, -0.202679, 0.147623, 0.108854, 0.110981, 0.124258, 0.053675, 0.098871, 0.10086, 0.100751, 0.086984, 0.083532, 0.244292, 0.062723, 0.044145, 0.079624, 0.079635, 0.057613, 0.055058, 0.280143, 0.27992, 0.09847, 0.106257, 0.10674, 0.110177]"
O=C(N(C(C(O)c1ccccc1)C)C)C1C(C)(C)C1(C)C,"[-0.555586, 0.506217, -0.16446, 0.085698, 0.160889, -0.546699, 0.026382, -0.147939, -0.094579, -0.111645, -0.09299, -0.141535, -0.385182, -0.223392, -0.280998, 0.165261, -0.374353, -0.369879, 0.175175, -0.369884, -0.371468, 0.063351, 0.070365, 0.37278, 0.099118, 0.104254, 0.103814, 0.105519, 0.112956, 0.111576, 0.11745, 0.128281, 0.101047, 0.116169, 0.093536, 0.114516, 0.109609, 0.10593, 0.109288, 0.108757, 0.115228, 0.105283, 0.100496, 0.110091, 0.107602, 0.111322, 0.106084, 0.106546]"
Clc1cc(Cl)cc(S(=O)(=O)c2c(C)nn(CCO)c2C)c1,"[-0.109988, 0.18385, -0.20233, 0.182653, -0.107973, -0.161566, -0.052482, 1.079892, -0.56266, -0.570287, -0.373657, 0.269943, -0.391619, -0.375496, 0.118265, -0.105284, 0.097494, -0.546138, 0.218599, -0.407507, -0.164731, 0.151079, 0.135349, 0.128912, 0.139949, 0.136653, 0.105026, 0.100771, 0.057888, 0.069616, 0.385054, 0.140453, 0.155449, 0.137308, 0.137512]"
CCOC(=O)c1scc2c(N)nn(-c3ccccc3C)c(=O)c12,"[-0.375703, 0.128842, -0.28545, 0.604579, -0.513048, -0.132188, 0.196933, -0.201809, -0.031743, 0.352035, -0.669369, -0.345209, -0.002326, 0.088217, -0.152126, -0.099751, -0.09738, -0.157676, 0.099158, -0.364451, 0.440322, -0.521742, -0.07408, 0.115793, 0.120854, 0.117407, 0.068145, 0.074212, 0.165459, 0.327939, 0.319526, 0.126983, 0.106574, 0.104633, 0.108585, 0.115462, 0.12152, 0.120874]"
O=C1CSc2ncc(C(=O)NCc3cccc(F)c3)cc2N1,"[-0.545322, 0.596963, -0.295918, -0.031323, 0.100117, -0.325871, 0.055363, -0.075468, 0.537712, -0.543449, -0.420929, -0.00513, 0.105956, -0.169383, -0.054767, -0.242665, 0.30758, -0.166892, -0.296065, -0.160799, 0.171491, -0.419756, 0.168091, 0.148981, 0.096993, 0.301995, 0.082884, 0.09552, 0.113104, 0.111247, 0.140012, 0.142376, 0.139914, 0.337438]"
Clc1[nH]c2c(ccc(OC)c2)c1C[C@@H]1NC(=O)[C@H]2N(C1=O)CCC2,"[-0.086431, 0.149453, -0.344553, 0.209949, -0.061969, -0.097524, -0.247094, 0.268701, -0.21485, -0.132686, -0.352923, -0.090913, -0.182212, 0.073461, -0.431482, 0.517851, -0.567408, 0.030701, -0.193512, 0.453429, -0.539364, -0.011377, -0.138636, -0.155098, 0.329004, 0.109143, 0.129283, 0.094801, 0.095504, 0.110074, 0.13718, 0.098793, 0.110897, 0.071611, 0.285706, 0.077562, 0.085649, 0.066603, 0.085093, 0.081138, 0.082913, 0.093533]"
CC(=O)c1ncc(CCNC(=O)OC(C)(C)C)cc1O,"[-0.472695, 0.525842, -0.467128, -0.001855, -0.322798, -0.000631, 0.104074, -0.207178, 0.049469, -0.488088, 0.732439, -0.59151, -0.386127, 0.453577, -0.438615, -0.422598, -0.437721, -0.266674, 0.268214, -0.476987, 0.155218, 0.143109, 0.153778, 0.094041, 0.099783, 0.093323, 0.071412, 0.074879, 0.311404, 0.126004, 0.126138, 0.121892, 0.120375, 0.121623, 0.11888, 0.126357, 0.124202, 0.119971, 0.139692, 0.404909]"
CC(C)n1[nH]c(=O)c2c1NC(=O)CC21C(=O)Nc2ccc(F)cc21,"[-0.394014, 0.204223, -0.386258, -0.093975, -0.359908, 0.506558, -0.563183, -0.301875, 0.282973, -0.420015, 0.616955, -0.532109, -0.304136, 0.056057, 0.524061, -0.529896, -0.420231, 0.172906, -0.164162, -0.216646, 0.281329, -0.170469, -0.244903, -0.005181, 0.118024, 0.125825, 0.112548, 0.052883, 0.118532, 0.127647, 0.120904, 0.300998, 0.333745, 0.14609, 0.145839, 0.346008, 0.127444, 0.138747, 0.146665]"
CN(C)Cc1cc2cccc3c2n1-c1ccccc1CC3,"[-0.231223, -0.124394, -0.230673, -0.085251, 0.146317, -0.303144, 0.034803, -0.157469, -0.120266, -0.181254, 0.035335, 0.056385, -0.104474, 0.128974, -0.171333, -0.098006, -0.108078, -0.149353, 0.039779, -0.160453, -0.148489, 0.103559, 0.095689, 0.077923, 0.101601, 0.097766, 0.077009, 0.08865, 0.060138, 0.140391, 0.110803, 0.097566, 0.103481, 0.103306, 0.10735, 0.103373, 0.108435, 0.091748, 0.091143, 0.08807, 0.084266]"
CS(=O)(=O)c1ccc(N2CCCCC2=N)cc1,"[-0.525414, 1.141825, -0.607337, -0.605108, -0.136337, -0.066312, -0.187216, 0.219663, -0.197665, -0.022502, -0.155672, -0.102187, -0.23849, 0.445433, -0.736026, -0.158993, -0.073237, 0.173965, 0.182697, 0.174204, 0.117163, 0.12155, 0.071772, 0.084102, 0.079055, 0.084829, 0.074054, 0.074704, 0.108214, 0.103781, 0.306097, 0.126962, 0.122425]"
S(Sc1ccc(N(CC)CC)cc1)(=O)(=O)O,"[1.21289, -0.1607, 0.026253, -0.092329, -0.207948, 0.210937, -0.136384, 0.017567, -0.358388, 0.019785, -0.3574, -0.206404, -0.086049, -0.591014, -0.551568, -0.613927, 0.117796, 0.115528, 0.074486, 0.066378, 0.115064, 0.109285, 0.110063, 0.064838, 0.073262, 0.109025, 0.10993, 0.115146, 0.117334, 0.117517, 0.459025]"
CCN1CCC2(CC1)OCC(C(=O)O)N2C(=O)CC(C)(C)C,"[-0.35213, 0.021159, -0.21234, -0.007633, -0.269473, 0.394115, -0.269282, -0.018544, -0.31582, 0.04122, -0.038588, 0.646077, -0.526062, -0.555732, -0.289423, 0.558986, -0.552281, -0.324431, 0.293614, -0.392538, -0.391527, -0.393026, 0.106727, 0.103951, 0.100698, 0.03888, 0.060132, 0.073377, 0.043568, 0.109074, 0.099384, 0.107243, 0.090273, 0.072006, 0.046279, 0.086972, 0.075168, 0.114417, 0.424237, 0.096438, 0.12718, 0.111936, 0.104675, 0.11217, 0.107281, 0.109319, 0.111317, 0.104293, 0.104075, 0.11259]"
COc1cc(C)c(Cl)c(C)c1C1COCC(C)N1,"[-0.129788, -0.201172, 0.215754, -0.305984, 0.127323, -0.36067, -0.004651, -0.127602, 0.094225, -0.381621, -0.120381, 0.105088, 0.019403, -0.295895, 0.003533, 0.16886, -0.386782, -0.451191, 0.109188, 0.096063, 0.097127, 0.119188, 0.121996, 0.117744, 0.117296, 0.109365, 0.117121, 0.117591, 0.044817, 0.073019, 0.0554, 0.069865, 0.042518, 0.046906, 0.112717, 0.10427, 0.111187, 0.248173]"
CC(C)(C)OC(=O)n1c(-c2ccc(Br)nc2)cnc1N,"[-0.43922, 0.455027, -0.420432, -0.440106, -0.331634, 0.714943, -0.54392, -0.262492, 0.042057, 0.010857, -0.052314, -0.170624, 0.25383, -0.141365, -0.348671, 0.084189, -0.06606, -0.520767, 0.530589, -0.674496, 0.127787, 0.127172, 0.132408, 0.125003, 0.126048, 0.118833, 0.129622, 0.127518, 0.133153, 0.121775, 0.138516, 0.097437, 0.1306, 0.349641, 0.335098]"
CCOC(=O)Sc1cccc2c1CC(C(=O)O)C2,"[-0.368659, 0.130847, -0.271658, 0.534422, -0.493981, -0.131752, 0.028127, -0.132514, -0.098722, -0.141982, 0.076468, 0.040126, -0.188179, -0.117039, 0.656267, -0.516677, -0.567501, -0.185943, 0.119097, 0.119049, 0.119827, 0.069919, 0.070039, 0.111081, 0.109976, 0.114187, 0.103409, 0.095037, 0.105016, 0.418895, 0.097502, 0.095318]"
CC(C1=CNC2N=CC=CC12)N1CCN(c2ccc(Cl)cc2)CC1,"[-0.387015, 0.142956, -0.046151, -0.018111, -0.454806, 0.248359, -0.427724, 0.158742, -0.19305, -0.048535, -0.090535, -0.254036, -0.048674, -0.043319, -0.178703, 0.178425, -0.200245, -0.151955, 0.119223, -0.176236, -0.150795, -0.191453, -0.050171, -0.052849, 0.113719, 0.112701, 0.109804, 0.035331, 0.111232, 0.276659, 0.043482, 0.087564, 0.127077, 0.112956, 0.085994, 0.068897, 0.060825, 0.067048, 0.086885, 0.118424, 0.132376, 0.128507, 0.125585, 0.091869, 0.064592, 0.066016, 0.089115]"
O=C(OCC1=CC[N@@+]2(O)[C@H]1[C@H](O)CC2)[C@](O)([C@@H](O)C)C,"[-0.504167, 0.535133, -0.246234, 0.045653, 0.022826, -0.157373, -0.079908, 0.281571, -0.420052, -0.007147, 0.21522, -0.550416, -0.227088, -0.072136, 0.183653, -0.545721, 0.20696, -0.537371, -0.388746, -0.402438, 0.099845, 0.11155, 0.154006, 0.133305, 0.144585, 0.37118, 0.1156, 0.059742, 0.395979, 0.120373, 0.120692, 0.119425, 0.138181, 0.37939, 0.036395, 0.376097, 0.129896, 0.12975, 0.114941, 0.127602, 0.136122, 0.133124]"
FC(F)(F)Oc1ccc(NC=C2C(=O)NN=C2COC)cc1,"[-0.2642, 0.964839, -0.264137, -0.251615, -0.404779, 0.242579, -0.166092, -0.168589, 0.213053, -0.265267, 0.149383, -0.255835, 0.500927, -0.568005, -0.273434, -0.300108, 0.132571, 0.008903, -0.247035, -0.133891, -0.170168, -0.165667, 0.143715, 0.132557, 0.29598, 0.105691, 0.317272, 0.073972, 0.084418, 0.077623, 0.100383, 0.087539, 0.123673, 0.143743]"
CCC(CC)O[C@@H]1C(SC)=C(C(=O)O)C[C@@H](N)[C@H]1NC(C)=O,"[-0.323281, -0.139316, 0.190789, -0.144396, -0.316658, -0.3168, 0.106292, -0.020093, -0.088821, -0.340032, -0.052654, 0.659399, -0.544636, -0.54953, -0.204105, 0.162751, -0.706502, 0.029664, -0.444578, 0.63355, -0.481962, -0.591963, 0.101674, 0.101241, 0.100346, 0.082339, 0.077516, 0.032607, 0.073922, 0.074695, 0.098683, 0.097057, 0.103756, 0.051031, 0.128627, 0.131192, 0.145862, 0.427286, 0.116818, 0.106202, 0.060416, 0.289507, 0.282775, 0.075592, 0.281777, 0.14475, 0.148883, 0.148328]"
CC1=[N+](Cc2cccnc2)C(C)C(C2N=c3ccccc3=N2)C1,"[-0.440043, 0.410797, -0.017708, -0.079477, 0.011916, -0.092188, -0.127625, 0.102305, -0.319326, 0.03674, 0.128028, -0.396609, -0.047649, 0.208262, -0.408517, 0.21476, -0.154691, -0.04468, -0.046104, -0.154454, 0.211281, -0.404427, -0.275874, 0.171138, 0.172256, 0.16918, 0.120307, 0.124909, 0.113121, 0.129869, 0.095523, 0.097561, 0.088606, 0.145357, 0.127874, 0.129258, 0.09789, 0.098939, 0.129777, 0.119087, 0.119401, 0.129504, 0.151473, 0.154252]"
CN(CC1CC1)c1ccc2ccc(C(=O)N3CCC(N(C)C)C3)cn12,"[-0.217596, -0.186762, -0.038816, -0.016096, -0.244422, -0.244302, 0.15991, -0.243388, -0.275814, 0.132653, -0.157659, -0.134356, -0.089017, 0.484378, -0.561177, -0.17762, -0.005078, -0.197113, 0.10884, -0.173389, -0.220967, -0.22955, -0.082513, -0.020714, 0.005855, 0.083617, 0.102304, 0.100617, 0.059118, 0.071455, 0.079251, 0.108006, 0.106884, 0.112029, 0.109331, 0.13985, 0.136649, 0.12913, 0.118099, 0.063022, 0.073381, 0.092682, 0.090007, 0.054919, 0.072963, 0.104783, 0.101337, 0.098881, 0.074718, 0.101625, 0.060635, 0.075079, 0.104343]"
Cc1cc(C(F)(F)F)cc(=O)n1C(C)C(=O)NC1CCCCC1,"[-0.40787, 0.29904, -0.291129, -0.033593, 0.760641, -0.24446, -0.250853, -0.248026, -0.268998, 0.501676, -0.572614, -0.129259, 0.040209, -0.376859, 0.501379, -0.547085, -0.440428, 0.174788, -0.186702, -0.118493, -0.126683, -0.121663, -0.188253, 0.138128, 0.145296, 0.136129, 0.137698, 0.153336, 0.104633, 0.125925, 0.135552, 0.112796, 0.294893, 0.061376, 0.078601, 0.081609, 0.069214, 0.070531, 0.066449, 0.066057, 0.068243, 0.071279, 0.076383, 0.081106]"
CC(C)(NC(=O)c1cccs1)c1n[nH]c(C2CCOC2)n1,"[-0.409552, 0.308939, -0.410223, -0.44482, 0.568754, -0.585375, -0.101628, -0.129896, -0.118898, -0.191466, 0.106994, 0.251097, -0.332582, -0.17957, 0.313843, -0.067542, -0.180681, 0.075488, -0.308683, 0.044036, -0.479588, 0.116545, 0.126578, 0.125479, 0.111364, 0.126346, 0.128166, 0.291931, 0.130526, 0.129828, 0.154967, 0.322953, 0.086209, 0.089433, 0.09292, 0.045472, 0.063112, 0.073094, 0.056434]"
COC(=O)c1nc2ccccc2nc1SCC(=O)O,"[-0.124544, -0.240881, 0.55312, -0.489586, 0.052149, -0.293248, 0.162498, -0.150399, -0.080617, -0.067667, -0.159038, 0.179345, -0.320164, 0.144998, -0.01941, -0.292997, 0.702259, -0.55977, -0.542655, 0.116119, 0.110998, 0.108985, 0.125447, 0.113626, 0.110801, 0.124384, 0.153169, 0.159606, 0.423469]"
CCc1nc(N2CC(C)OC(C)C2)c2oc3ccccc3c2n1,"[-0.30799, -0.171379, 0.417604, -0.480814, 0.280656, -0.122151, -0.103366, 0.230813, -0.400511, -0.338714, 0.227806, -0.394615, -0.102483, 0.008566, -0.179892, 0.217747, -0.204558, -0.07346, -0.129258, -0.086007, -0.077007, 0.158943, -0.472074, 0.102144, 0.103362, 0.103653, 0.091686, 0.092634, 0.079143, 0.10281, 0.033775, 0.116402, 0.116443, 0.120015, 0.031808, 0.117846, 0.1222, 0.119551, 0.087756, 0.083818, 0.13995, 0.109826, 0.110188, 0.117136]"
CN1[C@H]2CCC[C@@H]1[C@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2,"[-0.216869, -0.235317, 0.120522, -0.182086, -0.110964, -0.172052, 0.056999, 0.15911, -0.303845, 0.116077, 0.016578, -0.11491, -0.226427, 0.296349, -0.171917, -0.227593, -0.090762, 0.027093, -0.114954, -0.228661, 0.295701, -0.172163, -0.232496, -0.091132, -0.254907, 0.096167, 0.095956, 0.074068, 0.044085, 0.066856, 0.075533, 0.063877, 0.062464, 0.071161, 0.075427, 0.051967, 0.035623, 0.056998, 0.109117, 0.139696, 0.138542, 0.112128, 0.112366, 0.137494, 0.140109, 0.111471, 0.101591, 0.085931]"
Cn1cc(C(O)Cn2cc(N)cn2)c2ccccc12,"[-0.221724, 0.0269, -0.111029, -0.134221, 0.224878, -0.554795, -0.112964, 0.187215, -0.250533, 0.189757, -0.676776, -0.159398, -0.341973, -0.028127, -0.127088, -0.133212, -0.108534, -0.190579, 0.101565, 0.126206, 0.106557, 0.110355, 0.121812, 0.04581, 0.371677, 0.106304, 0.098907, 0.142026, 0.320409, 0.319684, 0.128832, 0.105394, 0.102559, 0.102411, 0.111694]"
Cc1oc(N)c(C#N)c1-c1ccc2c(c1)NC(=O)C(C)O2,"[-0.39531, 0.201414, -0.22894, 0.438016, -0.669351, -0.248077, 0.311387, -0.494289, -0.104012, 0.085149, -0.135351, -0.190874, 0.158176, 0.127982, -0.229832, -0.393159, 0.50893, -0.537199, 0.137378, -0.385682, -0.246278, 0.136397, 0.127752, 0.13827, 0.362318, 0.369434, 0.112458, 0.138648, 0.126635, 0.326425, 0.07062, 0.128645, 0.127528, 0.124793]"
s1c2c(n(CC)c1=N)ccc(OC(F)(F)F)c2,"[-0.059832, 0.003394, 0.133296, -0.1402, 0.045082, -0.356681, 0.367956, -0.707491, -0.167035, -0.187835, 0.246689, -0.401913, 0.962705, -0.253488, -0.26407, -0.26392, -0.223573, 0.075477, 0.086472, 0.116589, 0.108292, 0.119659, 0.335073, 0.127554, 0.141519, 0.156278]"
P(=O)(Oc1c(NC(=O)C)cccc1)(OCC)OCC,"[1.404203, -0.782551, -0.426193, 0.218014, 0.110984, -0.446534, 0.651527, -0.598629, -0.477589, -0.152521, -0.104105, -0.074214, -0.195128, -0.459322, 0.155098, -0.365885, -0.451013, 0.15125, -0.362838, 0.286973, 0.15479, 0.14883, 0.149243, 0.120976, 0.109479, 0.10779, 0.128752, 0.075014, 0.073203, 0.121098, 0.127657, 0.109439, 0.070055, 0.070307, 0.124388, 0.116847, 0.110605]"
O=C(N)c1nn(-c2ccc(C3=NCC=N3)cc2)c2c1CCc1c-2c[nH]n1,"[-0.579419, 0.620319, -0.693307, -0.010133, -0.331783, 0.101711, 0.167496, -0.168544, -0.083466, -0.002963, 0.346086, -0.424305, -0.070627, 0.145836, -0.405893, -0.082309, -0.156028, 0.062125, -0.069568, -0.117135, -0.169286, 0.173991, -0.128275, -0.055516, -0.100793, -0.338239, 0.347111, 0.35228, 0.126135, 0.116472, 0.128042, 0.127625, 0.108304, 0.114195, 0.134859, 0.08897, 0.086625, 0.093774, 0.104649, 0.128497, 0.312488]"
O=c1cc(O)oc2cc(-c3ccccc3)n(-c3ccccc3)c(=O)c12,"[-0.509657, 0.49623, -0.513844, 0.518629, -0.494581, -0.197896, 0.328166, -0.365916, 0.231744, 0.018627, -0.125339, -0.09166, -0.092049, -0.086951, -0.116286, -0.181786, 0.175762, -0.154906, -0.080705, -0.098028, -0.084619, -0.149824, 0.516967, -0.510069, -0.320904, 0.183501, 0.42866, 0.161013, 0.11191, 0.1088, 0.106264, 0.109078, 0.111342, 0.119282, 0.10531, 0.105431, 0.108451, 0.129852]"
CC(C)NC(=O)c1nn(-c2ccccc2)nc1CO,"[-0.394435, 0.264694, -0.395216, -0.413698, 0.520135, -0.536645, -0.041817, -0.27747, 0.267017, 0.131587, -0.158913, -0.078767, -0.100758, -0.074172, -0.160175, -0.320133, 0.128396, 0.076961, -0.562415, 0.119386, 0.116138, 0.113388, 0.061049, 0.118147, 0.112584, 0.11609, 0.295604, 0.11981, 0.113441, 0.108987, 0.113072, 0.125441, 0.08747, 0.058246, 0.346973]"
FC(F)(F)C1(NC(=O)c2c(OC)cccc2)C(=O)NC(C)=C1C#N,"[-0.219625, 0.714951, -0.227976, -0.229288, -0.020607, -0.430376, 0.550975, -0.507608, -0.155908, 0.247677, -0.238646, -0.129426, -0.209852, -0.049009, -0.112121, -0.067227, 0.541162, -0.46882, -0.425685, 0.344924, -0.409386, -0.227738, 0.301703, -0.466853, 0.291202, 0.095189, 0.098957, 0.113244, 0.137185, 0.112911, 0.111321, 0.114488, 0.357155, 0.152683, 0.15748, 0.152945]"
CC(C)C1CC(N)CC(C(C)C)N1C(=O)OC(C)(C)C,"[-0.362939, 0.071227, -0.370338, 0.122747, -0.231137, 0.22955, -0.72309, -0.257485, 0.114843, 0.05921, -0.360331, -0.355412, -0.276876, 0.667203, -0.597432, -0.351122, 0.451874, -0.438148, -0.42186, -0.435237, 0.099167, 0.095783, 0.10645, 0.048393, 0.110972, 0.100399, 0.099853, 0.054906, 0.082394, 0.088204, 0.038469, 0.281481, 0.27824, 0.086051, 0.093772, 0.034583, 0.048485, 0.10732, 0.100373, 0.102161, 0.099445, 0.099628, 0.103699, 0.127816, 0.121616, 0.125178, 0.120843, 0.121609, 0.11983, 0.120372, 0.121104, 0.126152]"
Cc1nc(-n2nc(C)c(C(=O)O)n2)c(Cl)cc1Cl,"[-0.405128, 0.275619, -0.364285, 0.215359, 0.240088, -0.330188, 0.248172, -0.388413, -0.071425, 0.649533, -0.547882, -0.527388, -0.228503, 0.060465, -0.066286, -0.152284, 0.058604, -0.08055, 0.144605, 0.134184, 0.134641, 0.143601, 0.142539, 0.139563, 0.422065, 0.153293]"
CCC(C)Oc1cccc(-c2cc(N)c(=O)n(C)n2)c1,"[-0.323602, -0.138144, 0.244343, -0.402845, -0.28156, 0.281078, -0.249373, -0.060184, -0.186595, 0.06631, 0.18402, -0.316564, 0.214432, -0.604008, 0.349411, -0.572875, 0.12131, -0.241468, -0.335935, -0.254335, 0.099668, 0.098075, 0.102854, 0.079803, 0.082653, 0.036746, 0.120007, 0.122954, 0.112637, 0.120406, 0.10242, 0.108836, 0.143057, 0.338755, 0.336411, 0.130204, 0.120832, 0.118302, 0.131961]"
S=C(NCc1ccccc1)C(NC(=S)C)c1occc1,"[-0.460284, 0.265767, -0.276575, -0.023144, 0.071669, -0.139517, -0.090874, -0.101501, -0.092687, -0.148436, 0.024247, -0.313319, 0.387881, -0.524519, -0.412743, 0.148208, -0.154924, 0.025434, -0.197699, -0.221835, 0.279069, 0.087503, 0.086566, 0.109322, 0.104607, 0.10653, 0.106695, 0.112083, 0.111539, 0.285267, 0.142516, 0.150017, 0.137455, 0.121085, 0.144125, 0.150477]"
Ic1n(C)cnc1[N+]([O-])=O,"[0.031735, -0.020409, 0.050561, -0.224425, 0.110902, -0.386375, 0.08201, 0.591392, -0.36445, -0.392261, 0.123008, 0.12356, 0.137851, 0.136901]"
Cc1cc(-c2cccc3c2CNC3=O)cc(C)c1N,"[-0.356835, 0.046238, -0.209072, 0.03661, 0.030317, -0.127852, -0.102608, -0.099247, -0.093643, 0.019966, -0.01582, -0.433236, 0.527034, -0.580077, -0.210905, 0.045316, -0.356176, 0.167865, -0.663789, 0.110623, 0.112952, 0.122774, 0.104691, 0.110014, 0.109178, 0.11617, 0.085309, 0.087672, 0.326987, 0.108393, 0.110123, 0.113627, 0.122201, 0.317657, 0.317541]"
SC[C@@H]1NC(=O)[C@H](Cc2ccc(NC(=O)C)cc2)N(CCC)C1=O,"[-0.231786, -0.1615, 0.057223, -0.425118, 0.527012, -0.572022, 0.006796, -0.213756, 0.097568, -0.126212, -0.17456, 0.225767, -0.452345, 0.644208, -0.595305, -0.479336, -0.185056, -0.132605, -0.181849, -0.006192, -0.108203, -0.320316, 0.45279, -0.545368, 0.151345, 0.120574, 0.115014, 0.094202, 0.308576, 0.09317, 0.111235, 0.090743, 0.108199, 0.120634, 0.311942, 0.141442, 0.155428, 0.154722, 0.123007, 0.111146, 0.077823, 0.071704, 0.064588, 0.08009, 0.102552, 0.100906, 0.091128]"
S(=O)(=O)(NNC(=O)Nc1ccc(F)cc1)c1ccc(OC)cc1,"[1.140145, -0.575276, -0.558313, -0.422168, -0.340411, 0.653831, -0.554329, -0.473731, 0.228929, -0.179584, -0.21777, 0.280539, -0.17146, -0.218456, -0.158773, -0.155554, -0.039435, -0.23633, 0.291486, -0.201539, -0.136622, -0.20923, -0.051323, 0.2964, 0.295606, 0.325277, 0.127194, 0.141987, 0.143263, 0.133771, 0.127518, 0.131402, 0.102645, 0.10211, 0.115395, 0.143631, 0.119177]"
COC(=O)/C(C#N)=C(/NCCN)Nc1ccccc1,"[-0.114625, -0.279187, 0.577885, -0.562236, -0.419066, 0.317018, -0.518265, 0.446526, -0.339549, 0.001742, 0.03762, -0.683575, -0.415681, 0.21214, -0.170035, -0.078018, -0.097627, -0.081153, -0.180441, 0.1014, 0.101025, 0.099529, 0.288003, 0.091966, 0.085513, 0.039299, 0.067478, 0.283099, 0.27759, 0.320047, 0.126162, 0.112213, 0.110666, 0.113146, 0.129389]"
CN(C)S(=O)(=O)n1c2ccc(F)cc2c2nc3ccccc3nc12,"[-0.220536, -0.219146, -0.21041, 1.202138, -0.525304, -0.538833, -0.304139, 0.154227, -0.149344, -0.196183, 0.283763, -0.16662, -0.219439, -0.022647, 0.125567, -0.326672, 0.148771, -0.154341, -0.094762, -0.077726, -0.164163, 0.174207, -0.369875, 0.284551, 0.121524, 0.105972, 0.123105, 0.126542, 0.105525, 0.115135, 0.123858, 0.146994, 0.151944, 0.119963, 0.110991, 0.110515, 0.124846]"
Cc1cccc(N(C)C(=O)c2cnc3c(cnn3C(C)C3CC3)c2)n1,"[-0.409192, 0.325796, -0.232551, -0.023165, -0.236986, 0.333363, -0.155303, -0.220699, 0.488819, -0.51664, -0.108602, 0.097954, -0.378758, 0.232922, -0.059796, -0.059862, -0.245167, 0.039816, 0.146858, -0.381284, -0.065688, -0.229748, -0.232308, -0.0744, -0.434199, 0.128298, 0.127798, 0.126735, 0.120322, 0.109341, 0.140062, 0.1055, 0.112091, 0.109422, 0.097368, 0.129029, 0.065722, 0.125128, 0.115861, 0.122135, 0.085474, 0.110992, 0.113154, 0.108472, 0.114126, 0.131789]"
O=c1c2c(oc(-c3c(O)cccc3O)c1O)cc(O)cc2O,"[-0.512669, 0.35341, -0.300529, 0.300692, -0.175344, 0.190203, -0.222094, 0.329504, -0.484454, -0.301347, -0.020655, -0.301318, 0.327465, -0.483769, 0.053937, -0.443064, -0.391962, 0.391304, -0.491869, -0.419007, 0.388328, -0.477724, 0.404672, 0.128512, 0.109395, 0.128853, 0.404942, 0.387391, 0.164494, 0.415098, 0.15985, 0.387756]"
CN1c2ccsc2CC1C(=O)NCCC1=c2ccccc2=NC1,"[-0.223164, -0.154044, 0.117078, -0.195491, -0.193647, 0.042616, -0.093297, -0.15443, -0.002502, 0.508698, -0.551521, -0.421969, 0.040938, -0.195124, 0.087049, -0.061422, -0.106432, -0.113593, -0.058718, -0.175549, 0.241869, -0.446439, -0.077622, 0.091289, 0.104577, 0.106625, 0.137421, 0.147655, 0.097277, 0.094999, 0.067461, 0.302215, 0.091794, 0.06472, 0.095942, 0.09736, 0.104164, 0.109855, 0.109213, 0.121362, 0.123774, 0.119016]"
N#CC1CC(Br)(CS(=O)(=O)c2ccccc2)C1,"[-0.466958, 0.294116, 0.028415, -0.219921, 0.23116, -0.16651, -0.378073, 1.087585, -0.599466, -0.584873, -0.104561, -0.084634, -0.08402, -0.058218, -0.0831, -0.07145, -0.240987, 0.112902, 0.124677, 0.123489, 0.170259, 0.158704, 0.122305, 0.114163, 0.110736, 0.11907, 0.114608, 0.118708, 0.111874]"
COC(=O)C(c1ccc2c(c1)OCCCO2)C1CC1,"[-0.124505, -0.240375, 0.595383, -0.547219, -0.162775, 0.092244, -0.160524, -0.184874, 0.13198, 0.146395, -0.250726, -0.254489, 0.073801, -0.213152, 0.070857, -0.254732, -0.02078, -0.238019, -0.242279, 0.109951, 0.103815, 0.104194, 0.103487, 0.104856, 0.128228, 0.135039, 0.073992, 0.060712, 0.092531, 0.091587, 0.063813, 0.074344, 0.08572, 0.112738, 0.112854, 0.11526, 0.11067]"
P(=O)(OC)(OC)/C(C(=O)OC)=C/c1occc1,"[1.210383, -0.753266, -0.384534, -0.100491, -0.395072, -0.090556, -0.373744, 0.619937, -0.519295, -0.244451, -0.125138, -0.067905, 0.193478, -0.132106, 0.056952, -0.200453, -0.207841, 0.10164, 0.108976, 0.09811, 0.102441, 0.102587, 0.107647, 0.112593, 0.102585, 0.109464, 0.138885, 0.122181, 0.148736, 0.158257]"
CNC(=O)Cc1sc2ccc(Cl)cc2c1C,"[-0.165699, -0.383316, 0.576641, -0.602613, -0.274974, 0.006828, -0.040492, 0.005519, -0.109242, -0.162838, 0.150736, -0.143788, -0.196711, 0.025284, 0.041418, -0.356179, 0.113627, 0.084613, 0.09621, 0.310401, 0.131326, 0.136931, 0.124937, 0.127375, 0.128656, 0.128525, 0.12316, 0.123665]"
Cc1c(Cl)ccc2cc(CC#N)c(N(C)C)nc12,"[-0.360662, 0.03708, 0.095881, -0.119191, -0.158537, -0.121036, 0.021569, -0.130692, -0.004281, -0.188501, 0.342468, -0.47778, 0.285922, -0.160074, -0.218632, -0.21623, -0.387344, 0.160841, 0.120031, 0.122303, 0.120583, 0.1267, 0.12207, 0.120998, 0.140429, 0.131729, 0.102056, 0.092415, 0.106525, 0.106452, 0.102264, 0.084642]"
CCc1ccc(S(=O)(=O)NC(CC)CN)cc1,"[-0.317592, -0.12883, 0.138118, -0.149604, -0.069514, -0.122135, 1.166173, -0.58488, -0.599802, -0.573402, 0.160218, -0.133047, -0.324395, 0.023991, -0.686334, -0.068973, -0.148564, 0.10391, 0.103891, 0.103424, 0.081952, 0.083339, 0.117234, 0.121242, 0.305905, 0.037445, 0.079081, 0.072869, 0.095669, 0.104255, 0.090938, 0.043429, 0.071652, 0.272775, 0.292342, 0.118574, 0.118645]"
COc1ccc(CNCC(F)=C2CCCCC2)cc1,"[-0.129393, -0.221197, 0.256127, -0.244123, -0.117207, 0.036881, -0.032992, -0.413655, -0.066206, 0.160815, -0.178132, -0.043542, -0.145075, -0.11499, -0.114955, -0.123877, -0.140994, -0.126967, -0.217088, 0.094766, 0.093927, 0.108201, 0.118506, 0.105453, 0.073718, 0.069011, 0.242153, 0.08683, 0.061471, 0.077231, 0.074643, 0.062993, 0.062208, 0.060843, 0.06096, 0.069949, 0.06907, 0.076017, 0.074165, 0.107651, 0.126803]"
CCC(c1c(O)oc(C)cc1=O)c1c(O)oc(C)cc1=O,"[-0.317349, -0.119775, 0.080397, -0.288005, 0.4621, -0.462065, -0.253051, 0.366104, -0.424616, -0.398408, 0.447014, -0.535784, -0.279175, 0.45833, -0.483545, -0.253778, 0.361396, -0.422605, -0.405311, 0.459936, -0.52599, 0.091124, 0.096387, 0.10071, 0.073538, 0.07731, 0.069164, 0.422258, 0.144925, 0.143909, 0.14238, 0.159655, 0.424339, 0.141054, 0.145253, 0.142471, 0.159704]"
CCCn1c(-c2ccccc2)nc2c(=O)n(C)c(=O)[nH]c12,"[-0.323578, -0.103381, -0.019887, -0.109361, 0.243757, 0.015729, -0.115675, -0.090292, -0.091804, -0.092898, -0.127617, -0.406396, -0.106635, 0.475457, -0.51095, -0.199248, -0.206209, 0.637425, -0.590496, -0.448685, 0.253698, 0.105623, 0.108938, 0.102233, 0.080136, 0.078799, 0.083796, 0.087711, 0.117808, 0.109133, 0.107802, 0.110025, 0.115375, 0.120891, 0.123365, 0.115168, 0.350243]"
S=c1n(N)c(Cc2nc(NC(=O)c3ccccc3)sc2)n[nH]1,"[-0.581745, 0.276689, 0.054046, -0.512609, 0.278659, -0.251203, 0.238504, -0.410571, 0.336094, -0.431807, 0.564793, -0.493575, -0.056939, -0.119528, -0.089922, -0.091506, -0.085767, -0.109304, 0.011828, -0.295075, -0.319129, -0.162314, 0.296151, 0.299717, 0.142792, 0.132167, 0.31861, 0.114947, 0.111048, 0.108416, 0.108929, 0.119394, 0.164864, 0.333345]"
Cc1c(OCc2cccc(Cl)c2)cccc1C1(O)CCNCC1,"[-0.358891, 0.018007, 0.202575, -0.224244, 0.021662, 0.094013, -0.145025, -0.067305, -0.170641, 0.166355, -0.146866, -0.218275, -0.254735, -0.080672, -0.178553, -0.037616, 0.324881, -0.569854, -0.252808, 0.020013, -0.448871, 0.039739, -0.224585, 0.108427, 0.113946, 0.111501, 0.074312, 0.08144, 0.115423, 0.109957, 0.127919, 0.130247, 0.118348, 0.10648, 0.100915, 0.374062, 0.092965, 0.082041, 0.065702, 0.052142, 0.236173, 0.051087, 0.042435, 0.105966, 0.090207]"
CN(C)C(CC#N)COc1ccccc1C(C)(C)C,"[-0.227977, -0.15486, -0.228769, 0.087912, -0.220994, 0.339748, -0.485185, -0.00162, -0.219507, 0.219406, -0.24285, -0.081604, -0.134421, -0.133432, -0.050572, 0.252302, -0.383872, -0.386138, -0.384865, 0.079478, 0.099991, 0.108377, 0.077059, 0.103378, 0.107744, 0.071691, 0.135015, 0.133566, 0.071449, 0.072404, 0.114509, 0.101863, 0.101389, 0.10471, 0.106288, 0.098753, 0.109269, 0.105758, 0.102512, 0.105452, 0.108299, 0.106574, 0.111769]"
CCC(C)C1NC2(CCN(C(=O)c3cccc(F)c3)CC2)N(C)C1=O,"[-0.321156, -0.119542, 0.047936, -0.35701, 0.018056, -0.489539, 0.3335, -0.247166, -0.007307, -0.157447, 0.465138, -0.574407, 0.011995, -0.149362, -0.053267, -0.23475, 0.311117, -0.16548, -0.252945, -0.003045, -0.252815, -0.191215, -0.200333, 0.45632, -0.559129, 0.097763, 0.09696, 0.092671, 0.066805, 0.072568, 0.048225, 0.102569, 0.103448, 0.092962, 0.08416, 0.256891, 0.095916, 0.110607, 0.080184, 0.06253, 0.114107, 0.112735, 0.142461, 0.148858, 0.063953, 0.09394, 0.113349, 0.110898, 0.10326, 0.099756, 0.124276]"
O=C1CC(c2ccc(F)cc2)=NN1c1ccccc1,"[-0.504942, 0.52499, -0.354415, 0.19853, -0.005241, -0.075826, -0.223458, 0.311513, -0.163233, -0.229743, -0.089936, -0.27084, -0.034927, 0.175411, -0.187347, -0.081481, -0.122806, -0.080843, -0.193825, 0.164998, 0.165608, 0.117963, 0.143624, 0.145706, 0.114787, 0.112919, 0.108004, 0.102696, 0.106828, 0.125286]"
C#CCN1C(=O)C2(C(C(=O)OC)=C1C)c1ccccc1-c1oc(N)nc12,"[-0.355636, 0.003009, 0.023779, -0.179587, 0.496925, -0.489028, -0.025644, -0.277885, 0.587464, -0.530919, -0.256529, -0.125723, 0.279897, -0.404289, 0.030506, -0.130354, -0.112199, -0.094367, -0.144169, 0.013433, 0.07998, -0.225732, 0.594428, -0.684675, -0.535515, 0.096106, 0.251752, 0.124242, 0.109157, 0.098275, 0.101479, 0.105792, 0.139322, 0.145752, 0.141122, 0.110781, 0.099739, 0.103851, 0.114818, 0.359274, 0.361367]"
CC(C)(C)OC(=O)NC(C)(C(=O)O)C(F)(F)F,"[-0.436656, 0.453285, -0.423114, -0.436496, -0.373342, 0.745539, -0.560664, -0.502836, 0.036036, -0.397876, 0.639456, -0.516492, -0.525209, 0.708649, -0.245826, -0.230723, -0.241369, 0.124074, 0.126421, 0.126706, 0.122222, 0.12192, 0.121921, 0.125528, 0.127774, 0.122793, 0.32328, 0.144602, 0.134285, 0.146445, 0.439669]"
O=S(=O)(CC=Cc1ccc(F)cc1)c1ccccc1,"[-0.584164, 1.074571, -0.581983, -0.301792, -0.084545, -0.119213, 0.077017, -0.108008, -0.232827, 0.298329, -0.168135, -0.227817, -0.107329, -0.108283, -0.087662, -0.091193, -0.072965, -0.090663, -0.085245, 0.140342, 0.145986, 0.107726, 0.115806, 0.106792, 0.142145, 0.138926, 0.1196, 0.120561, 0.115711, 0.111831, 0.115475, 0.121003]"
Cc1csc2c1NC(=O)CN=C2c1ccccc1,"[-0.355336, 0.071763, -0.235483, 0.082034, -0.184523, 0.155854, -0.395383, 0.569323, -0.551664, -0.117487, -0.359576, 0.228169, 0.025351, -0.127861, -0.091233, -0.098561, -0.087359, -0.131866, 0.121867, 0.122646, 0.131659, 0.16191, 0.311717, 0.10945, 0.106012, 0.113452, 0.105933, 0.104717, 0.103673, 0.110803]"
Cc1c(-c2ccccc2)nn(C)c1NC(=O)N1CCOC(C(N)=O)C1,"[-0.323013, -0.095572, 0.078439, 0.063968, -0.12958, -0.094851, -0.106928, -0.09743, -0.138093, -0.379995, 0.148573, -0.238739, 0.173751, -0.469661, 0.631434, -0.552347, -0.255774, -0.064045, 0.037598, -0.291989, 0.053223, 0.58648, -0.689338, -0.579567, -0.082316, 0.108321, 0.120113, 0.112392, 0.107865, 0.102861, 0.100856, 0.102974, 0.105683, 0.117165, 0.125455, 0.124084, 0.30921, 0.080383, 0.094845, 0.085041, 0.060538, 0.075049, 0.354243, 0.336376, 0.084735, 0.107585]"
COC(=O)C[C@@H]1[C@H]2C[C@H](C)[C@@H](C[C@@H]1Cc1ccccc1)N2C,"[-0.129159, -0.25272, 0.633754, -0.557691, -0.323574, -0.033784, 0.079465, -0.222327, 0.041068, -0.361177, 0.077035, -0.215849, 0.019128, -0.207739, 0.116235, -0.159864, -0.096782, -0.119282, -0.096106, -0.156035, -0.207027, -0.224895, 0.103364, 0.108875, 0.101667, 0.112337, 0.124473, 0.055883, 0.05207, 0.081765, 0.083673, 0.047688, 0.100803, 0.101987, 0.098788, 0.05887, 0.080574, 0.075383, 0.046177, 0.088123, 0.088188, 0.109069, 0.100774, 0.102301, 0.100387, 0.10548, 0.098338, 0.075217, 0.095072]"
N#CCn1c(N2CCNCC2)nc2cccc(C(=O)O)c12,"[-0.452488, 0.318403, -0.053128, -0.10328, 0.386024, -0.249206, -0.041609, -0.013663, -0.44462, 0.007417, -0.033136, -0.496402, 0.150584, -0.122486, -0.113042, -0.09443, -0.142707, 0.648219, -0.546271, -0.536692, 0.0834, 0.123209, 0.144604, 0.065787, 0.087246, 0.059772, 0.080091, 0.24399, 0.05232, 0.068232, 0.074209, 0.075126, 0.127185, 0.111555, 0.114389, 0.421396]"
COc1ccc(CO[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1,"[-0.130732, -0.220745, 0.260083, -0.217852, -0.103767, 0.036472, 0.030674, -0.301197, 0.145791, -0.05469, -0.431588, 0.016577, -0.172847, -0.073537, 0.082164, -0.121186, -0.15259, 0.148862, -0.154646, -0.155095, -0.125324, -0.128656, -0.244193, 0.108231, 0.094315, 0.094396, 0.124357, 0.088555, 0.056578, 0.058745, 0.038235, 0.07414, 0.052357, 0.243142, 0.064472, 0.037169, 0.083186, 0.078312, 0.074082, 0.113513, 0.124968, 0.127973, 0.110749, 0.106591, 0.113955]"
CC(=O)N1CCc2c(oc(N)c2C(=O)C2CCCCC2)C1,"[-0.477869, 0.574604, -0.571169, -0.195229, -0.027647, -0.169721, -0.040858, 0.102553, -0.223958, 0.468905, -0.646421, -0.338931, 0.432698, -0.523299, -0.08192, -0.14336, -0.121228, -0.126052, -0.1244, -0.141436, -0.078788, 0.151255, 0.148474, 0.145948, 0.077667, 0.085131, 0.096134, 0.088843, 0.358243, 0.347773, 0.069109, 0.072734, 0.073009, 0.065079, 0.063817, 0.06886, 0.063402, 0.067459, 0.066302, 0.081001, 0.067244, 0.112969, 0.083074]"
CC(C)(C)OC(=O)NC12CCC(C(=O)O)(CC1)C2,"[-0.435953, 0.453469, -0.422236, -0.437391, -0.35672, 0.742409, -0.634044, -0.524839, 0.284496, -0.206782, -0.153138, 0.015257, 0.646781, -0.573454, -0.542765, -0.155741, -0.206035, -0.251386, 0.12814, 0.121455, 0.123922, 0.12145, 0.121054, 0.121051, 0.122267, 0.128777, 0.124446, 0.319368, 0.089197, 0.087753, 0.084657, 0.085611, 0.417576, 0.086306, 0.084805, 0.088782, 0.087353, 0.106816, 0.107288]"
COC(=O)C1=C(C)C(C(=O)CN(C)Cc2ccco2)=NC1C,"[-0.132536, -0.247189, 0.590057, -0.529458, -0.191154, 0.1318, -0.381204, 0.106576, 0.446545, -0.432109, -0.16689, -0.107763, -0.232884, -0.113344, 0.185011, -0.253299, -0.199428, 0.035114, -0.149091, -0.378342, 0.176597, -0.365711, 0.104376, 0.110588, 0.102761, 0.118554, 0.124707, 0.132995, 0.095098, 0.0933, 0.103076, 0.086428, 0.106267, 0.082206, 0.102956, 0.151553, 0.139766, 0.108486, 0.091907, 0.121732, 0.110744, 0.1212]"
C#Cc1cc2cccnc2n1S(=O)(=O)c1ccccc1,"[-0.292934, -0.042991, 0.213525, -0.25926, -0.002, -0.076796, -0.179965, 0.096196, -0.36758, 0.286339, -0.289249, 1.14812, -0.534938, -0.530114, -0.12215, -0.072274, -0.091852, -0.054169, -0.087289, -0.056087, 0.243439, 0.156822, 0.123535, 0.120863, 0.086675, 0.125779, 0.114964, 0.109855, 0.11411, 0.119425]"
Cc1noc(C)c1CC(C)NC(=O)Nc1scnc1C(C)(C)C,"[-0.377669, 0.218595, -0.318547, -0.095926, 0.25301, -0.40463, -0.15473, -0.18008, 0.231359, -0.392257, -0.490476, 0.666779, -0.554797, -0.436139, 0.095884, 0.028552, -0.038181, -0.327833, 0.034391, 0.236236, -0.382061, -0.375003, -0.384397, 0.126612, 0.140096, 0.132598, 0.143399, 0.144888, 0.135877, 0.092483, 0.094376, 0.06177, 0.118472, 0.120328, 0.114062, 0.307237, 0.304591, 0.131275, 0.095206, 0.11434, 0.116596, 0.109459, 0.110579, 0.106641, 0.117394, 0.111328, 0.098312]"
COCc1oc2ccccc2c(=O)c1I,"[-0.127408, -0.243513, -0.018481, 0.266596, -0.17798, 0.248872, -0.199895, -0.053603, -0.110595, -0.06473, -0.12663, 0.420696, -0.488319, -0.216297, -0.026293, 0.105739, 0.083305, 0.082312, 0.087306, 0.069603, 0.141822, 0.113579, 0.115393, 0.118521]"
COc1cnc(-c2ccccn2)nc1Oc1ccc(F)cc1F,"[-0.134735, -0.169504, 0.061909, 0.02077, -0.386505, 0.331502, 0.172882, -0.170334, -0.033896, -0.1521, 0.103593, -0.357974, -0.44584, 0.348939, -0.199971, 0.111784, -0.133074, -0.239444, 0.317527, -0.160785, -0.349269, 0.240004, -0.128187, 0.115214, 0.104943, 0.105484, 0.112248, 0.130612, 0.114017, 0.119225, 0.085249, 0.140405, 0.14607, 0.179241]"
Brc1c(C(=O)N)nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,"[-0.055844, -0.007899, -0.003235, 0.598633, -0.569168, -0.687115, -0.29705, 0.090917, 0.194181, -0.322156, 0.112296, 0.056574, -0.544372, 0.130202, -0.546094, 0.096638, -0.518898, -0.112401, 0.335873, 0.351264, 0.087178, 0.062548, 0.059729, 0.077026, 0.383091, 0.054727, 0.376677, 0.085316, 0.364323, 0.147038]"
Brc1cc(C(=NNC(=S)N(CC)CC)C)ccc1,"[-0.135579, 0.120376, -0.171348, 0.048172, 0.215096, -0.196506, -0.218931, 0.336236, -0.552617, -0.134596, 0.028334, -0.353635, 0.037454, -0.3564, -0.407097, -0.135723, -0.070274, -0.151634, 0.126874, 0.258363, 0.072873, 0.074602, 0.117365, 0.118655, 0.113661, 0.070582, 0.067698, 0.115739, 0.109278, 0.100896, 0.13764, 0.134088, 0.135807, 0.108702, 0.110926, 0.124924]"
COc1cc2c(c(OC)c1OC)=C(N)C(C(=O)O)N=2,"[-0.131373, -0.174556, 0.220187, -0.381787, 0.295363, -0.267797, 0.174992, -0.175523, -0.125334, -0.026846, -0.217042, -0.139221, 0.298282, -0.585869, -0.058557, 0.673992, -0.543765, -0.565574, -0.538575, 0.102659, 0.104224, 0.110158, 0.135049, 0.098542, 0.094229, 0.102627, 0.08533, 0.093729, 0.104045, 0.348048, 0.335802, 0.12367, 0.430892]"
Cc1nc2c(C(=O)O)cccc2n1-c1ccc(C(=O)N2CCCC2)o1,"[-0.426533, 0.403126, -0.476913, 0.137331, -0.111525, 0.683758, -0.554862, -0.548148, -0.118336, -0.093279, -0.156818, 0.099241, -0.146569, 0.316473, -0.280781, -0.161471, 0.075814, 0.413414, -0.577825, -0.133876, -0.010812, -0.137569, -0.137496, -0.018104, -0.181448, 0.160646, 0.148454, 0.142864, 0.421271, 0.118221, 0.112918, 0.121289, 0.166764, 0.160738, 0.073494, 0.069794, 0.083586, 0.075771, 0.07672, 0.082727, 0.07455, 0.053401]"
C=CCN(c1ccc(C(=O)N2CCC[C@@H](C)C2)cc1)S(C)(=O)=O,"[-0.335956, -0.040141, -0.007145, -0.376933, 0.183103, -0.150721, -0.101058, -0.021933, 0.464258, -0.561479, -0.172626, -0.030998, -0.139974, -0.157527, 0.060485, -0.361478, -0.046582, -0.108623, -0.157267, 1.218605, -0.525611, -0.586431, -0.592046, 0.136253, 0.1354, 0.097548, 0.099116, 0.07484, 0.128141, 0.11849, 0.073233, 0.062224, 0.081081, 0.076146, 0.07338, 0.071149, 0.051788, 0.105722, 0.107973, 0.103755, 0.070581, 0.076531, 0.116499, 0.120286, 0.185903, 0.196976, 0.18506]"
Fc1nc(I)ccc1OC1CC1,"[-0.142686, 0.361599, -0.403457, 0.200389, -0.106178, -0.156874, -0.144126, 0.112797, -0.21885, 0.158861, -0.258418, -0.267511, 0.137248, 0.140135, 0.074489, 0.136675, 0.121211, 0.125341, 0.129355]"
N#CC(OC(=O)c1ccccc1)c1cnc2ccccc2c1,"[-0.402799, 0.257322, 0.145624, -0.299157, 0.584187, -0.512176, -0.07492, -0.081225, -0.09759, -0.065692, -0.096975, -0.087167, -0.014667, 0.082245, -0.357534, 0.203619, -0.16291, -0.074779, -0.091398, -0.130789, 0.033082, -0.120652, 0.110205, 0.117161, 0.113263, 0.10973, 0.113472, 0.115877, 0.095575, 0.122363, 0.112121, 0.110812, 0.113266, 0.130508]"
Clc1ccc(CCN2C(=S)NCC2=O)cc1,"[-0.147139, 0.146429, -0.159699, -0.123774, 0.104382, -0.20423, -0.000303, -0.171178, 0.368822, -0.51493, -0.347437, -0.120241, 0.522149, -0.502353, -0.133083, -0.155791, 0.130826, 0.11288, 0.093338, 0.09802, 0.090877, 0.081774, 0.327088, 0.130034, 0.129711, 0.117857, 0.12597]"
Cc1ccc(S(=O)(=O)c2nc(C)ccc2C(=O)O)cc1,"[-0.383827, 0.189278, -0.156238, -0.071701, -0.114827, 1.01329, -0.569681, -0.547576, 0.050122, -0.348377, 0.335776, -0.411065, -0.171742, -0.043795, -0.087316, 0.671544, -0.537115, -0.554382, -0.065509, -0.156788, 0.128619, 0.123942, 0.122976, 0.120732, 0.117163, 0.135381, 0.134865, 0.135176, 0.136479, 0.134603, 0.432634, 0.116991, 0.120369]"
CN(c1ccccc1)S(=O)(=O)CC(C)(C)CO,"[-0.203726, -0.306989, 0.189691, -0.175691, -0.081503, -0.114439, -0.082094, -0.179295, 1.165674, -0.561281, -0.564316, -0.377943, 0.231229, -0.390123, -0.391544, 0.067703, -0.538757, 0.120061, 0.097879, 0.112461, 0.11038, 0.104763, 0.102548, 0.10579, 0.11957, 0.136316, 0.144346, 0.109672, 0.116325, 0.114734, 0.110004, 0.116256, 0.115894, 0.048333, 0.046946, 0.381123]"
O=C(OC)[C@H]1[C@H](c2ccc(OC)cc2)OC(=O)[C@@H]1C(=O)OC,"[-0.510053, 0.600517, -0.243444, -0.133808, -0.181096, 0.168246, -0.002816, -0.115774, -0.209791, 0.258433, -0.217928, -0.131824, -0.238215, -0.103388, -0.284657, 0.617964, -0.506766, -0.27559, 0.611215, -0.509555, -0.241917, -0.128333, 0.107744, 0.108876, 0.115794, 0.125976, 0.07028, 0.102738, 0.128583, 0.097291, 0.109339, 0.096143, 0.122238, 0.108934, 0.15376, 0.106789, 0.115899, 0.108194]"
CCc1cc(N)c2c(c1)C(=O)CC(c1ccco1)O2,"[-0.320897, -0.115493, 0.104352, -0.250734, 0.203807, -0.652322, 0.134923, -0.155296, -0.187341, 0.478286, -0.483422, -0.326582, 0.150369, 0.154741, -0.230738, -0.203851, 0.02777, -0.159848, -0.260715, 0.10288, 0.099543, 0.100231, 0.080359, 0.07502, 0.12362, 0.323369, 0.318046, 0.112648, 0.137104, 0.13523, 0.07492, 0.150086, 0.144433, 0.1155]"
O=C(OC)N[C@@]12C(=CC(=O)CC1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,"[-0.579389, 0.716925, -0.301583, -0.119186, -0.522123, 0.210618, 0.117323, -0.308767, 0.507558, -0.512424, -0.247444, -0.194733, -0.173358, -0.147096, -0.030095, -0.075175, -0.146285, -0.166264, 0.034975, -0.362906, 0.464281, -0.478515, -0.271292, -0.155186, -0.040536, 0.108673, 0.099569, 0.100045, 0.297544, 0.132046, 0.106472, 0.109733, 0.089492, 0.102139, 0.095544, 0.092473, 0.08161, 0.08698, 0.060103, 0.071573, 0.086414, 0.074526, 0.083022, 0.082682, 0.124185, 0.112136, 0.117395, 0.11981, 0.122222, 0.078129, 0.083454, 0.062708]"
CCCn1c(=O)c2c(c3ccccc13)OCC(=O)N2,"[-0.320681, -0.101345, -0.028093, -0.136991, 0.431801, -0.549364, -0.056371, 0.155982, -0.081729, -0.104126, -0.121622, -0.070623, -0.196815, 0.158944, -0.183738, -0.07086, 0.547995, -0.550781, -0.3592, 0.103849, 0.104272, 0.099685, 0.070174, 0.082041, 0.094419, 0.076519, 0.112762, 0.110727, 0.106973, 0.118748, 0.109284, 0.12184, 0.326323]"
O=C1C(n2c(-c3ncccn3)noc2=O)CCN1CC(F)(F)F,"[-0.518583, 0.44628, 0.045415, -0.215642, 0.205689, 0.32354, -0.371311, 0.151461, -0.173485, 0.152644, -0.355435, -0.237343, -0.139137, 0.629355, -0.519162, -0.190941, -0.024217, -0.124182, -0.237317, 0.764736, -0.235398, -0.254389, -0.253869, 0.103088, 0.107533, 0.140895, 0.11049, 0.103162, 0.115339, 0.08074, 0.078513, 0.147735, 0.143795]"
S(=O)(=O)(N)c1ccc(NC(=O)C(C(C)(C)C)CCC)cc1,"[1.234506, -0.600527, -0.598265, -0.821915, -0.149277, -0.058379, -0.189128, 0.27867, -0.430766, 0.552971, -0.498309, -0.175149, 0.257661, -0.387871, -0.387753, -0.394939, -0.141259, -0.077173, -0.325582, -0.196325, -0.062212, 0.359711, 0.353014, 0.12478, 0.137495, 0.297398, 0.077389, 0.111172, 0.107787, 0.109298, 0.106939, 0.10734, 0.113124, 0.113816, 0.105421, 0.109452, 0.080513, 0.076777, 0.064288, 0.066039, 0.102613, 0.096706, 0.09941, 0.127143, 0.123395]"
COc1ccc2oc(CN(C)C)c(NC(C)=O)c2c1,"[-0.130058, -0.222627, 0.24907, -0.240523, -0.16193, 0.175436, -0.195643, 0.1438, -0.093717, -0.126239, -0.227499, -0.227584, 0.036676, -0.402104, 0.621308, -0.485643, -0.56564, -0.053599, -0.253902, 0.09452, 0.107843, 0.094286, 0.119267, 0.136467, 0.073793, 0.101766, 0.099578, 0.074304, 0.099174, 0.097998, 0.099637, 0.072226, 0.313675, 0.154776, 0.136046, 0.154483, 0.130579]"
COc1cccc2c(C(CC(=O)O)C(C)C)cn(C)c12,"[-0.12815, -0.20066, 0.186152, -0.273237, -0.100803, -0.169872, -0.024418, -0.062289, 0.004607, -0.317153, 0.7027, -0.577016, -0.559114, 0.095701, -0.36109, -0.365001, -0.117334, 0.036323, -0.221747, -0.00493, 0.094766, 0.106487, 0.093785, 0.115134, 0.09926, 0.103134, 0.065186, 0.115551, 0.128253, 0.422021, 0.040383, 0.104497, 0.100418, 0.103883, 0.107282, 0.098807, 0.101558, 0.120475, 0.109359, 0.118118, 0.108975]"
CN1CC(C)(C)Oc2c1cccc2N1CCNCC1,"[-0.221004, -0.121405, -0.132098, 0.365915, -0.419108, -0.429004, -0.27235, 0.074575, 0.079954, -0.22928, -0.10056, -0.239956, 0.088507, -0.170167, -0.044299, -0.001196, -0.451706, -0.005086, -0.057464, 0.089752, 0.103629, 0.109185, 0.091113, 0.07538, 0.121532, 0.12546, 0.123239, 0.128552, 0.114812, 0.126365, 0.107748, 0.101521, 0.10835, 0.062887, 0.067845, 0.040661, 0.066907, 0.247528, 0.070139, 0.050283, 0.067569, 0.085273]"
O=C(N1C(=O)C[C@@H]1Cc1ccccc1)NC1CCCCC1,"[-0.590175, 0.653481, -0.314996, 0.560532, -0.512145, -0.345019, 0.165943, -0.234112, 0.114771, -0.158705, -0.090783, -0.113065, -0.096801, -0.158947, -0.480305, 0.180539, -0.186286, -0.120234, -0.127723, -0.119348, -0.185222, 0.141965, 0.145053, 0.063979, 0.100144, 0.103914, 0.111511, 0.1014, 0.104251, 0.103926, 0.104794, 0.295541, 0.060294, 0.080542, 0.079723, 0.067192, 0.069141, 0.065259, 0.066417, 0.06913, 0.066638, 0.079079, 0.078708]"
Cc1onc(C(N)=O)c1C(=O)Nc1cccc(F)c1,"[-0.424634, 0.332974, -0.057607, -0.226341, 0.047831, 0.598652, -0.662427, -0.531779, -0.257286, 0.567411, -0.524597, -0.412666, 0.283408, -0.22891, -0.04418, -0.264528, 0.318048, -0.167208, -0.336298, 0.155691, 0.154071, 0.155788, 0.349838, 0.360357, 0.283315, 0.126516, 0.1115, 0.139121, 0.153941]"
NC1=Nc2nc3ccccc3n2C(C#Cc2ccccc2)N1,"[-0.683185, 0.623441, -0.618966, 0.480726, -0.529777, 0.158836, -0.168158, -0.1185, -0.116947, -0.187927, 0.104054, -0.230751, 0.346258, -0.200736, -0.074473, 0.122015, -0.121707, -0.092059, -0.089708, -0.095057, -0.128795, -0.482205, 0.355979, 0.359181, 0.119565, 0.097875, 0.100709, 0.115584, 0.076455, 0.118096, 0.111251, 0.107449, 0.110597, 0.112411, 0.318467]"
CC1(C)CNc2cc3c(cc2N1CC(F)(F)F)OCCO3,"[-0.414486, 0.280686, -0.417422, -0.04695, -0.389651, 0.141832, -0.309182, 0.129948, 0.123015, -0.297644, 0.090295, -0.188311, -0.236394, 0.764782, -0.267292, -0.24142, -0.25363, -0.24622, 0.013498, 0.014887, -0.246589, 0.116219, 0.122638, 0.119543, 0.11634, 0.120649, 0.1259, 0.062328, 0.082372, 0.272465, 0.142046, 0.128574, 0.12321, 0.134041, 0.092184, 0.073709, 0.090581, 0.073452]"
FC1CN(Cc2nccs2)CC1OCc1nc2ccccc2o1,"[-0.207218, 0.192693, -0.115749, -0.17709, -0.085548, 0.182792, -0.374795, 0.027698, -0.230424, 0.039217, -0.090991, 0.113608, -0.271609, -0.047859, 0.386486, -0.450651, 0.128903, -0.152735, -0.108467, -0.090526, -0.194272, 0.179144, -0.226239, 0.050346, 0.071497, 0.079884, 0.10504, 0.088093, 0.115702, 0.160722, 0.07202, 0.082563, 0.052079, 0.095556, 0.11395, 0.129462, 0.106466, 0.110287, 0.139967]"
CCN(Cc1ccccc1)C(=O)C1CCC2(CC1)N=C(C)N(C)C2=O,"[-0.356892, 0.021415, -0.171862, -0.067661, 0.07839, -0.137973, -0.097872, -0.110101, -0.098311, -0.157359, 0.475392, -0.556428, -0.096207, -0.136217, -0.164988, 0.149578, -0.175782, -0.12725, -0.5163, 0.403258, -0.421961, -0.161569, -0.199642, 0.442952, -0.520353, 0.107565, 0.10712, 0.11376, 0.075362, 0.062881, 0.095234, 0.077968, 0.112971, 0.104133, 0.102458, 0.102305, 0.103666, 0.075648, 0.088665, 0.075007, 0.090771, 0.08785, 0.092901, 0.087804, 0.079715, 0.081359, 0.145631, 0.150831, 0.144866, 0.107267, 0.107624, 0.122383]"
O=C(Nc1ncccc1F)C1CSc2ccccc21,"[-0.528291, 0.567817, -0.479113, 0.248612, -0.366036, 0.085228, -0.121023, -0.158733, 0.176124, -0.129199, -0.118031, -0.151033, -0.08944, 0.025155, -0.152854, -0.08909, -0.121289, -0.119566, 0.038985, 0.339458, 0.097362, 0.130166, 0.15301, 0.103282, 0.104985, 0.109549, 0.117292, 0.10657, 0.104894, 0.11521]"
CCN(c1ncnc(NCCOC)c1N)c1cccc2ccccc12,"[-0.354443, 0.042847, -0.205743, 0.272712, -0.486035, 0.267415, -0.474141, 0.331732, -0.362708, -0.009673, 0.038697, -0.268708, -0.133201, -0.023765, -0.636977, 0.134642, -0.169606, -0.080995, -0.148738, 0.077145, -0.144188, -0.096068, -0.092899, -0.130541, -0.008744, 0.10429, 0.118605, 0.10891, 0.073571, 0.054641, 0.073084, 0.273788, 0.074567, 0.082026, 0.054594, 0.06029, 0.076353, 0.074362, 0.094529, 0.284339, 0.283078, 0.125109, 0.105995, 0.108988, 0.111131, 0.10668, 0.108639, 0.104409]"
O=C(Nc1c(N2CCCCC2)cccc1)c1oc(C=O)cc1,"[-0.530827, 0.511893, -0.395604, 0.135945, 0.097446, -0.211167, -0.017367, -0.150869, -0.112486, -0.152991, -0.018185, -0.174773, -0.096475, -0.099201, -0.17491, 0.124055, -0.161132, 0.106493, 0.268282, -0.418041, -0.146494, -0.199115, 0.306797, 0.052483, 0.071345, 0.071004, 0.080868, 0.06239, 0.070586, 0.077541, 0.066715, 0.0674, 0.065542, 0.110429, 0.106094, 0.10577, 0.114058, 0.068922, 0.158108, 0.15947]"
CN1CC=NC1C(NC(=O)C1C=CC=N1)c1ccc(Cl)cc1,"[-0.228463, -0.17712, -0.08162, 0.120479, -0.397099, 0.163797, 0.096475, -0.415623, 0.532866, -0.54495, 0.006927, -0.102412, -0.173795, 0.133653, -0.397255, 0.040756, -0.125369, -0.161105, 0.15251, -0.159492, -0.163488, -0.098769, 0.096963, 0.076916, 0.105504, 0.077356, 0.092961, 0.103409, 0.073874, 0.072454, 0.296377, 0.130783, 0.132774, 0.135096, 0.106901, 0.109502, 0.126368, 0.129263, 0.112596]"
O=C(NO)C(C(CO)Cc1n(C)c[n+](CC)c1)CC,"[-0.510573, 0.49154, -0.250157, -0.387348, -0.136123, -0.016628, 0.081732, -0.561757, -0.219806, 0.126676, 0.063933, -0.232737, 0.032079, 0.072471, 0.010948, -0.354461, -0.148094, -0.096688, -0.331216, 0.296076, 0.380683, 0.096635, 0.069772, 0.066002, 0.054844, 0.373291, 0.110542, 0.109022, 0.139352, 0.135652, 0.146057, 0.163588, 0.101568, 0.109797, 0.117583, 0.132041, 0.121674, 0.156919, 0.075898, 0.082199, 0.114842, 0.104764, 0.107408]"
COc1ccc(C(F)(F)F)c(S(N)(=O)=O)n1,"[-0.137184, -0.203165, 0.432738, -0.252206, 0.013128, -0.195825, 0.769296, -0.247046, -0.249803, -0.239446, 0.094655, 1.20711, -0.770921, -0.578528, -0.588925, -0.397882, 0.121749, 0.107382, 0.107194, 0.146355, 0.139348, 0.351076, 0.370898]"
Cc1cccc(CN(C)C(CN)CC(C)(C)C)c1,"[-0.373649, 0.165259, -0.183845, -0.091381, -0.155479, 0.096522, -0.073101, -0.191097, -0.222717, 0.094363, 0.017673, -0.676492, -0.239013, 0.267778, -0.384074, -0.384783, -0.386665, -0.224027, 0.115479, 0.116302, 0.115133, 0.105016, 0.100609, 0.101956, 0.078226, 0.051515, 0.07111, 0.100397, 0.096958, 0.05015, 0.035999, 0.058421, 0.257385, 0.278565, 0.077399, 0.081396, 0.101932, 0.105116, 0.107187, 0.103695, 0.104942, 0.102577, 0.110523, 0.105305, 0.104586, 0.106851]"
O=S(=O)(O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1,"[-0.587924, 1.275497, -0.605057, -0.647412, -0.218748, 0.00253, -0.242747, 0.410702, -0.396056, 0.24065, -0.174221, -0.057585, -0.10822, -0.108872, 0.765677, -0.246549, -0.255689, -0.255089, -0.186522, -0.414741, 0.144028, 0.456601, 0.13446, 0.138428, 0.325665, 0.129216, 0.115281, 0.122762, 0.138588, 0.105346]"
CC[C@@]12CCN(C)[C@@H](Cc3ccc(O)cc31)[C@@]2(C)O,"[-0.321087, -0.124929, 0.023572, -0.18692, -0.022405, -0.189862, -0.230074, 0.049532, -0.212543, 0.038469, -0.123156, -0.27212, 0.321916, -0.511889, -0.276002, 0.039293, 0.297307, -0.437844, -0.569277, 0.10424, 0.104435, 0.10128, 0.067452, 0.070014, 0.085891, 0.085108, 0.042679, 0.069474, 0.07579, 0.099948, 0.096932, 0.057954, 0.091828, 0.082044, 0.106368, 0.122728, 0.394751, 0.123407, 0.114401, 0.124806, 0.110946, 0.37554]"
O=C1N(c2ccc(OC)cc2)C(=O)C(C)(C)c2c1cccc2,"[-0.497921, 0.502356, -0.255171, 0.153535, -0.126681, -0.233996, 0.262293, -0.215351, -0.133863, -0.211209, -0.130757, 0.496058, -0.4937, 0.077866, -0.369108, -0.371546, 0.064114, -0.112544, -0.074229, -0.109547, -0.065067, -0.143163, 0.129681, 0.119787, 0.096439, 0.109275, 0.096461, 0.130904, 0.127131, 0.124764, 0.121487, 0.119696, 0.118619, 0.120181, 0.124007, 0.114113, 0.112896, 0.109833, 0.112358]"
CCCCC(=O)Nc1cccc(NC(=O)c2nccs2)c1,"[-0.327305, -0.078945, -0.104948, -0.268364, 0.592558, -0.564782, -0.436458, 0.269637, -0.239094, -0.051982, -0.23005, 0.276459, -0.41021, 0.515032, -0.478795, 0.019834, -0.290523, 0.042753, -0.194862, 0.086795, -0.322282, 0.095473, 0.099292, 0.098905, 0.063826, 0.062588, 0.073951, 0.075947, 0.118317, 0.118761, 0.312056, 0.109379, 0.111763, 0.132865, 0.295866, 0.123372, 0.169758, 0.133407]"
CNC(=O)c1ccc(-n2c(CCC(=O)O)nc3c(C)c(C)ccc23)o1,"[-0.165233, -0.358849, 0.479593, -0.589888, 0.065987, -0.156403, -0.277846, 0.321797, -0.164313, 0.340483, -0.188753, -0.290712, 0.696806, -0.530457, -0.571864, -0.455552, 0.080641, 0.044932, -0.351977, 0.083339, -0.365762, -0.160508, -0.181504, 0.096159, -0.170492, 0.097967, 0.084394, 0.105051, 0.31076, 0.162356, 0.171085, 0.117245, 0.108065, 0.129027, 0.133021, 0.426346, 0.11802, 0.117448, 0.11726, 0.114362, 0.118472, 0.115381, 0.106058, 0.118059]"
N#Cc1nc(C#N)c(NC(=O)c2ccccc2C(=O)O)[nH]1,"[-0.376387, 0.231283, 0.282649, -0.369286, 0.005876, 0.280481, -0.42197, 0.331351, -0.420281, 0.562304, -0.499066, -0.052886, -0.111201, -0.055809, -0.084335, -0.074206, -0.076485, 0.641009, -0.539011, -0.529014, -0.321156, 0.333653, 0.126589, 0.115758, 0.118725, 0.120409, 0.429421, 0.351586]"
COc1ccc(F)c(CCC(=O)O)c1Br,"[-0.126766, -0.203768, 0.199098, -0.200173, -0.199522, 0.218379, -0.152094, -0.028252, -0.137596, -0.279115, 0.712632, -0.562866, -0.566522, -0.036828, -0.083442, 0.09892, 0.114657, 0.096969, 0.129211, 0.139958, 0.100673, 0.08851, 0.12977, 0.125325, 0.422841]"
CCC(C)NC(=O)c1c(-c2cccs2)cnnc1N,"[-0.321357, -0.130857, 0.214853, -0.385754, -0.431131, 0.538024, -0.564733, -0.205572, 0.076268, -0.019739, -0.167956, -0.112094, -0.190217, 0.094468, -0.058579, -0.147844, -0.302312, 0.414872, -0.631772, 0.099476, 0.103137, 0.103039, 0.074719, 0.074686, 0.060596, 0.106029, 0.114782, 0.111921, 0.275204, 0.132868, 0.127838, 0.157312, 0.108109, 0.344346, 0.337371]"
CCOC1(O)OC(=O)C2C(C)Cc3cc(OC)c(OC)cc3C12,"[-0.383037, 0.135982, -0.361209, 0.651814, -0.602603, -0.404445, 0.621388, -0.523516, -0.174184, 0.085422, -0.373396, -0.180652, 0.053701, -0.280822, 0.135356, -0.193032, -0.134082, 0.146146, -0.199946, -0.125105, -0.244207, 0.038558, -0.165118, 0.119298, 0.114947, 0.11348, 0.071203, 0.047257, 0.408756, 0.114657, 0.056186, 0.107725, 0.113249, 0.110996, 0.089133, 0.084137, 0.121755, 0.095509, 0.107793, 0.095724, 0.088473, 0.090371, 0.090974, 0.128534, 0.106829]"
N#CC1(c2nc3ccccc3[nH]2)CC1c1cccc2c1OCO2,"[-0.44178, 0.277616, 0.003396, 0.311955, -0.4743, 0.142235, -0.156584, -0.11858, -0.099454, -0.191333, 0.149112, -0.346864, -0.235786, -0.032499, -0.016926, -0.168622, -0.101199, -0.203486, 0.1628, 0.107489, -0.244154, 0.225741, -0.253687, 0.12301, 0.105368, 0.103104, 0.123254, 0.327838, 0.144604, 0.147332, 0.120988, 0.107993, 0.109074, 0.137787, 0.075711, 0.078846]"
CC1CCCN(C(=O)c2csc(S(C)(=O)=O)c2)c2ccccc21,"[-0.362756, 0.049078, -0.157045, -0.147718, -0.014885, -0.199637, 0.489364, -0.54719, -0.025492, -0.18208, 0.186238, -0.212792, 1.165252, -0.523241, -0.595964, -0.607188, -0.118231, 0.133978, -0.162174, -0.09885, -0.106586, -0.142829, 0.007433, 0.105744, 0.10829, 0.111065, 0.057782, 0.079846, 0.075697, 0.081795, 0.091096, 0.072722, 0.067826, 0.175125, 0.181804, 0.18308, 0.194076, 0.145852, 0.124267, 0.106293, 0.10414, 0.106811]"
COC(=O)C1(O)CSc2cc(OC)c(OC)cc21,"[-0.124125, -0.228625, 0.517577, -0.509758, 0.214372, -0.550237, -0.218315, -0.087268, 0.041649, -0.26931, 0.158279, -0.178837, -0.134034, 0.138752, -0.203733, -0.132322, -0.213723, -0.034221, 0.114443, 0.106493, 0.10957, 0.378342, 0.134194, 0.115501, 0.131283, 0.099456, 0.111038, 0.100316, 0.092728, 0.094544, 0.089388, 0.136583]"
S1(=O)(=O)CC(NC(=S)N(C2CCCCC2)C)=CC1,"[1.171595, -0.610645, -0.617379, -0.377558, 0.222944, -0.376706, 0.38022, -0.622211, -0.10235, 0.116866, -0.183486, -0.117725, -0.128546, -0.117951, -0.179349, -0.224812, -0.176601, -0.288452, 0.163256, 0.163138, 0.303328, 0.058926, 0.076033, 0.082881, 0.075089, 0.069134, 0.068022, 0.067802, 0.074219, 0.069162, 0.083684, 0.073334, 0.114496, 0.110045, 0.124957, 0.145256, 0.156156, 0.153232]"
Cc1ccc(S(=O)(=O)N(C)c2ncccc2C(=O)O)s1,"[-0.368237, 0.11886, -0.200915, -0.065278, -0.236443, 1.132876, -0.538875, -0.542808, -0.291634, -0.200117, 0.339999, -0.379416, 0.118902, -0.176182, -0.02517, -0.18175, 0.68428, -0.573922, -0.544971, 0.141645, 0.136012, 0.135546, 0.140493, 0.14145, 0.142842, 0.104736, 0.1086, 0.123984, 0.087768, 0.124527, 0.119866, 0.423334]"
ClCC(C(=O)NC1C(=O)NCCCC1)(CCl)C,"[-0.158493, -0.092222, 0.058066, 0.512462, -0.552981, -0.431896, 0.054757, 0.520252, -0.572643, -0.427786, 0.024354, -0.161869, -0.12628, -0.166062, -0.07897, -0.176476, -0.37262, 0.116697, 0.115622, 0.271704, 0.087665, 0.313045, 0.066031, 0.080693, 0.082166, 0.077289, 0.077738, 0.07549, 0.088246, 0.089158, 0.118097, 0.113275, 0.126734, 0.126775, 0.12198]"
O=C(O)c1cccc(C2NCCc3ccccc32)c1C(=O)O,"[-0.522506, 0.647536, -0.537205, -0.079612, -0.11799, -0.05481, -0.117967, 0.066001, 0.072296, -0.448606, 0.020163, -0.19987, 0.072481, -0.154092, -0.103519, -0.108998, -0.137549, -0.012918, -0.102464, 0.653774, -0.530754, -0.544275, 0.417676, 0.121906, 0.113926, 0.114061, 0.070736, 0.238926, 0.07225, 0.068658, 0.090082, 0.085164, 0.104074, 0.10274, 0.103506, 0.099371, 0.437806]"
C[C@@H]1C[C@H](O)[C@@]2(C)C(C=O)=CCC[C@@H]2[C@@]1(C)CC(=O)O,"[-0.362395, 0.022311, -0.236426, 0.198834, -0.55197, 0.091182, -0.379685, -0.079085, 0.346656, -0.501682, -0.082904, -0.121048, -0.155544, -0.070382, 0.160852, -0.391536, -0.348335, 0.7182, -0.604788, -0.553576, 0.097744, 0.110049, 0.111587, 0.054793, 0.092597, 0.090274, 0.036124, 0.38898, 0.116772, 0.10988, 0.115897, 0.042489, 0.10122, 0.093311, 0.091154, 0.081444, 0.08171, 0.056857, 0.117631, 0.110381, 0.113392, 0.127344, 0.121762, 0.437928]"
OC1CC(C(F)(F)F)=NC=C1c1ccc(Cl)cc1,"[-0.55566, 0.253215, -0.268305, 0.107991, 0.71501, -0.248122, -0.244064, -0.24359, -0.298554, -0.018767, -0.010227, 0.063482, -0.11041, -0.154493, 0.158346, -0.144143, -0.153312, -0.107818, 0.381106, 0.038322, 0.122377, 0.131277, 0.104383, 0.113442, 0.128625, 0.128614, 0.111274]"
O=S(=O)(CC1CC1(Cl)Cl)Nc1ccccc1,"[-0.55191, 1.217534, -0.580199, -0.324036, -0.046617, -0.300272, 0.227795, -0.11985, -0.139241, -0.551757, 0.26781, -0.221368, -0.07307, -0.142668, -0.073446, -0.218337, 0.158464, 0.151376, 0.117869, 0.157815, 0.155324, 0.329549, 0.120514, 0.10561, 0.104144, 0.106238, 0.122728]"
O=C(OC)C12C(=C(O)C(=O)C=C1)CC=C(C)C2C/C=C(/CO)C,"[-0.50863, 0.554892, -0.230435, -0.129568, -0.033757, -0.067011, 0.107289, -0.45234, 0.420238, -0.456569, -0.238581, -0.06075, -0.131355, -0.193013, 0.117824, -0.370306, -0.033754, -0.142187, -0.180296, 0.077736, 0.067571, -0.547675, -0.362862, 0.11469, 0.111022, 0.106007, 0.382377, 0.138844, 0.112787, 0.088757, 0.098699, 0.109123, 0.11792, 0.11266, 0.119223, 0.073357, 0.088494, 0.083359, 0.095021, 0.070925, 0.046943, 0.375888, 0.113978, 0.118843, 0.114624]"
O=c1cc(C(F)(F)F)n2nc(C(F)(F)F)cc2[nH]1,"[-0.538586, 0.580867, -0.280202, 0.024531, 0.743917, -0.2274, -0.227051, -0.227542, 0.106596, -0.289561, 0.005316, 0.76594, -0.238659, -0.243917, -0.242954, -0.345533, 0.308503, -0.400107, 0.183456, 0.180887, 0.361497]"
C=CCC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1,"[-0.347087, -0.012773, -0.17833, 0.022081, 0.560065, -0.530262, -0.282951, 0.123334, -0.360805, -0.196973, -0.005188, -0.248793, 0.664093, -0.593418, -0.356826, 0.449596, -0.41831, -0.437091, -0.436089, -0.00687, -0.195026, 0.135885, 0.130575, 0.089899, 0.091757, 0.094526, 0.063323, 0.06436, 0.115846, 0.114144, 0.113998, 0.099142, 0.089701, 0.077314, 0.063506, 0.118828, 0.118866, 0.119507, 0.125049, 0.126863, 0.121344, 0.125727, 0.119746, 0.122829, 0.091754, 0.066955, 0.09796, 0.088215]"
NC(c1ccccc1Br)P(=O)(O)O,"[-0.660586, -0.077586, 0.040103, -0.130736, -0.09933, -0.078508, -0.148501, 0.074657, -0.134933, 1.32048, -0.818166, -0.691164, -0.676454, 0.295738, 0.300439, 0.092647, 0.121518, 0.116126, 0.117468, 0.12469, 0.452589, 0.459509]"
CCN(c1ccccc1)S(=O)(=O)CC(C)CO,"[-0.347353, 0.048869, -0.368535, 0.182753, -0.162153, -0.085995, -0.102374, -0.094953, -0.16178, 1.159675, -0.573155, -0.583525, -0.343382, 0.076833, -0.369143, 0.087773, -0.556275, 0.1097, 0.117052, 0.10338, 0.056141, 0.082951, 0.127482, 0.107122, 0.10543, 0.106156, 0.117564, 0.135305, 0.143063, 0.070265, 0.106964, 0.11321, 0.113291, 0.048928, 0.045902, 0.382815]"
Cc1ccc(CC2(O)CC(C)N(C)CC2C)c(C)c1,"[-0.369645, 0.155122, -0.183437, -0.137412, 0.048979, -0.26527, 0.335492, -0.567266, -0.26348, 0.175645, -0.390934, -0.210873, -0.233491, -0.041604, -0.047487, -0.354481, 0.107949, -0.371153, -0.236139, 0.112881, 0.113458, 0.11315, 0.103582, 0.102792, 0.092795, 0.090708, 0.364242, 0.090744, 0.098868, 0.044715, 0.10504, 0.104996, 0.10501, 0.093623, 0.07429, 0.098996, 0.058835, 0.046151, 0.065857, 0.102915, 0.103449, 0.114227, 0.115998, 0.111987, 0.115894, 0.104281]"
FC(F)(F)c1ccc(NC(=O)C2=C(O)CCCC2=O)cc1,"[-0.251689, 0.766652, -0.262035, -0.263198, -0.168833, -0.071663, -0.191351, 0.269235, -0.421421, 0.579329, -0.525838, -0.382001, 0.415632, -0.436529, -0.253486, -0.097166, -0.255788, 0.484144, -0.501851, -0.193019, -0.075898, 0.118363, 0.132865, 0.287837, 0.408265, 0.117761, 0.124224, 0.085719, 0.081466, 0.116014, 0.11485, 0.130271, 0.119139]"
CC(C)(N)CNCC(O)COc1cccc2[nH]ccc12,"[-0.40412, 0.370719, -0.403158, -0.759609, -0.084982, -0.400282, -0.071848, 0.208031, -0.591409, 0.009855, -0.262871, 0.214631, -0.262148, -0.09323, -0.231905, 0.1795, -0.281904, 0.005831, -0.274527, -0.107023, 0.112982, 0.117134, 0.116572, 0.115205, 0.109793, 0.109426, 0.297169, 0.288888, 0.051996, 0.065418, 0.244637, 0.083985, 0.060371, 0.029874, 0.35504, 0.066021, 0.070134, 0.128902, 0.104556, 0.126701, 0.328293, 0.122028, 0.135322]"
Brc1c2[n+]([O-])nc3c(n2nc1)cc(OCC)cc3,"[-0.030715, -0.043222, 0.06199, 0.445494, -0.436205, -0.308347, 0.095235, 0.109526, 0.133719, -0.246303, -0.026658, -0.277622, 0.286293, -0.231946, 0.116199, -0.368143, -0.226898, -0.096386, 0.150461, 0.152651, 0.061592, 0.062321, 0.118322, 0.118232, 0.118551, 0.129074, 0.132783]"
CC=C[C@@H]1NCCc2cc(Br)cc(F)c21,"[-0.32596, -0.028195, -0.195923, 0.145245, -0.459467, 0.016831, -0.19981, 0.120122, -0.232486, 0.143101, -0.13338, -0.287901, 0.278585, -0.14459, -0.137945, 0.109049, 0.1113, 0.111078, 0.093314, 0.105618, 0.054687, 0.24554, 0.06976, 0.068493, 0.09398, 0.096241, 0.127603, 0.155109]"
CC(=O)NC1C(C#N)=C2CCCN2C1(O)N1CCOCC1,"[-0.486895, 0.634232, -0.573213, -0.442097, 0.055046, -0.239058, 0.294249, -0.5225, 0.219891, -0.182183, -0.128501, 0.001916, -0.193607, 0.452912, -0.596727, -0.277115, -0.069361, 0.046761, -0.297418, 0.041583, -0.063147, 0.152571, 0.145564, 0.162891, 0.296102, 0.085453, 0.116098, 0.114592, 0.086723, 0.087865, 0.077261, 0.068224, 0.390103, 0.074836, 0.062574, 0.074361, 0.050855, 0.076056, 0.052982, 0.055175, 0.094948]"
N#Cc1cccnc1-n1cnc2ccc(F)c(F)c12,"[-0.413098, 0.277717, -0.066691, -0.034714, -0.144383, 0.135727, -0.354718, 0.305798, -0.088769, 0.154056, -0.402205, 0.147281, -0.13984, -0.211413, 0.178083, -0.134044, 0.10615, -0.113598, 0.004311, 0.139755, 0.135207, 0.107501, 0.124378, 0.138469, 0.149038]"
CC12CN3CC(c4ccccc4)(CN(C1)C3c1cccs1)C2=O,"[-0.370182, 0.04001, -0.07451, -0.249129, -0.077961, -0.046411, 0.065613, -0.15132, -0.100492, -0.105886, -0.097772, -0.136208, -0.083354, -0.240798, -0.072999, 0.168164, -0.040393, -0.155914, -0.119072, -0.197534, 0.064256, 0.393604, -0.44494, 0.114921, 0.116762, 0.114146, 0.07644, 0.090877, 0.088182, 0.089668, 0.104215, 0.102791, 0.102113, 0.104542, 0.108837, 0.088556, 0.091277, 0.081096, 0.088129, 0.069955, 0.125909, 0.124682, 0.150131]"
O=C(O)Cn1c(P(=O)(O)c2ccccc2)nc2ccccc12,"[-0.582895, 0.684751, -0.528919, -0.190535, -0.005193, 0.0241, 1.08048, -0.750985, -0.634676, -0.213329, -0.062379, -0.094719, -0.071562, -0.100341, -0.065469, -0.398692, 0.138005, -0.157147, -0.117301, -0.096333, -0.181742, 0.08132, 0.441561, 0.146974, 0.155634, 0.445771, 0.102967, 0.116471, 0.115125, 0.116526, 0.115365, 0.1276, 0.114283, 0.116337, 0.128951]"
Cc1cn(COC(CP(=O)(O)O)C(O)CO)c(=O)[nH]c1=O,"[-0.34547, -0.08551, 0.026867, -0.196345, 0.160705, -0.312811, 0.170639, -0.507386, 1.409778, -0.836546, -0.697901, -0.691182, 0.126888, -0.528434, 0.073016, -0.563964, 0.662345, -0.628059, -0.483449, 0.544971, -0.582827, 0.127547, 0.120284, 0.118595, 0.138854, 0.08295, 0.083408, 0.066991, 0.17456, 0.15889, 0.460686, 0.456707, 0.04993, 0.384968, 0.080204, 0.047614, 0.377839, 0.35465]"
CCC(C)NS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,"[-0.324589, -0.129646, 0.231819, -0.403221, -0.597147, 1.187567, -0.603023, -0.573144, -0.178782, -0.173158, -0.03913, -0.152744, 1.123061, -0.527009, -0.524352, -0.122005, -0.071056, -0.080955, -0.058318, -0.082636, -0.075723, -0.012269, 0.098895, 0.10076, 0.103347, 0.073449, 0.074991, 0.050406, 0.116034, 0.11283, 0.114355, 0.316109, 0.15304, 0.132126, 0.121316, 0.121303, 0.116156, 0.120336, 0.125307, 0.135699]"
O=c1n(N2C(=O)C=CC2=O)c(-c2ccc(C)cc2)n[nH]1,"[-0.543572, 0.57239, -0.116734, -0.197651, 0.520087, -0.42976, -0.161683, -0.155756, 0.515148, -0.431488, 0.220031, -0.000943, -0.109433, -0.152255, 0.171204, -0.3802, -0.160538, -0.101574, -0.284794, -0.271111, 0.170089, 0.167587, 0.109036, 0.115554, 0.120738, 0.124044, 0.120595, 0.116371, 0.115303, 0.339315]"
O=C(O)c1cn(C2CC2)c2cc(N3C(=O)C=CC3=O)c(F)cc2c1=O,"[-0.55317, 0.668589, -0.574911, -0.28493, 0.082324, -0.040624, 0.074938, -0.243774, -0.240061, 0.158006, -0.239653, 0.128045, -0.272606, 0.540898, -0.448014, -0.172654, -0.159795, 0.530759, -0.441841, 0.215352, -0.127698, -0.201112, -0.07532, 0.405632, -0.500671, 0.418478, 0.117325, 0.090895, 0.131462, 0.132583, 0.131253, 0.127992, 0.129622, 0.168099, 0.168655, 0.155926]"
CCCC(=O)N1CCC(n2c(=O)oc3cccc(C)c23)CC1,"[-0.333842, -0.0513, -0.265956, 0.514495, -0.55702, -0.197633, -0.01087, -0.21673, 0.171208, -0.225773, 0.64618, -0.551708, -0.263299, 0.178242, -0.201132, -0.096543, -0.180472, 0.097122, -0.368062, 0.017904, -0.223019, -0.028634, 0.098687, 0.097972, 0.101573, 0.069586, 0.069606, 0.111181, 0.105429, 0.087576, 0.068209, 0.081867, 0.107516, 0.070598, 0.144658, 0.110521, 0.111683, 0.124317, 0.128546, 0.107337, 0.093303, 0.096124, 0.085862, 0.07469]"
O=c1cc(C(O)(c2ccccc2)c2ccccc2)cc[nH]1,"[-0.623375, 0.548739, -0.299203, 0.11036, 0.237245, -0.541543, 0.005589, -0.134522, -0.093418, -0.101779, -0.092767, -0.118949, 0.011831, -0.132501, -0.092988, -0.105912, -0.09409, -0.130201, -0.263738, 0.100052, -0.325257, 0.149498, 0.377177, 0.104248, 0.10654, 0.104375, 0.106225, 0.104016, 0.105413, 0.105288, 0.103946, 0.105795, 0.109783, 0.1195, 0.105668, 0.328955]"
COc1cccc(COC2(CN)CCCCCC2)c1,"[-0.1284, -0.231247, 0.268215, -0.244257, -0.076653, -0.185938, 0.095869, 0.022892, -0.325994, 0.254319, -0.016813, -0.693828, -0.221571, -0.103781, -0.120777, -0.126712, -0.109432, -0.210025, -0.30287, 0.099925, 0.110558, 0.097206, 0.129135, 0.108193, 0.109473, 0.063822, 0.076607, 0.072678, 0.063215, 0.284078, 0.277895, 0.078431, 0.082736, 0.070398, 0.066646, 0.062777, 0.062368, 0.06102, 0.061539, 0.06235, 0.07015, 0.079998, 0.079618, 0.126188]"
CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12,"[-0.237356, -0.162027, -0.221857, -0.019756, -0.168239, -0.009616, -0.066233, -0.287079, 0.182882, -0.224865, -0.085514, -0.268415, 0.259547, -0.462833, 1.566295, -0.824139, -0.690729, -0.701877, -0.158207, 0.098672, 0.097377, 0.075896, 0.074075, 0.095071, 0.088091, 0.064106, 0.053427, 0.080275, 0.086916, 0.131423, 0.324708, 0.132735, 0.107493, 0.131452, 0.464406, 0.473899]"
O=C(c1cccs1)n1ccc(-c2ccc3c(c2)CCO3)n1,"[-0.46173, 0.489818, -0.147262, -0.097798, -0.112271, -0.164665, 0.122595, 0.041747, -0.04739, -0.255069, 0.174532, 0.004853, -0.095259, -0.220524, 0.222756, -0.006515, -0.163947, -0.186237, 0.073886, -0.261878, -0.320052, 0.142315, 0.13514, 0.157163, 0.122348, 0.146045, 0.112365, 0.138292, 0.11683, 0.100899, 0.097801, 0.069055, 0.072159]"
Nc1cc(-c2ncn3c2COCC3)ccc1Cl,"[-0.652238, 0.250628, -0.24937, 0.080658, 0.056251, -0.43271, 0.071118, -0.014608, 0.011834, 0.021576, -0.278101, 0.035448, -0.071727, -0.184538, -0.140075, 0.019814, -0.132495, 0.333757, 0.314287, 0.12425, 0.116358, 0.063255, 0.092685, 0.0617, 0.088345, 0.0878, 0.099276, 0.104091, 0.122732]"
Cc1nc(C2NCCC2NC(=O)OC(C)(C)C)ns1,"[-0.39592, 0.287999, -0.440571, 0.347808, 0.043112, -0.448764, 0.025384, -0.206264, 0.157986, -0.521773, 0.737789, -0.591891, -0.378727, 0.455135, -0.424122, -0.435928, -0.438904, -0.419499, 0.121345, 0.150058, 0.148988, 0.150461, 0.083212, 0.244977, 0.052012, 0.070127, 0.08754, 0.092293, 0.049072, 0.294184, 0.120022, 0.121515, 0.119601, 0.125945, 0.119935, 0.123292, 0.122071, 0.123355, 0.127143]"
Cc1nc(C(F)(F)F)c(C(=O)NCc2ccccc2Cl)s1,"[-0.403717, 0.287251, -0.357831, 0.00998, 0.76794, -0.247454, -0.24662, -0.247945, -0.147226, 0.532401, -0.520523, -0.411863, 0.002553, 0.014527, -0.123096, -0.09893, -0.078827, -0.159282, 0.100463, -0.116029, 0.061157, 0.149797, 0.157174, 0.14736, 0.276839, 0.096399, 0.079398, 0.119718, 0.110229, 0.114928, 0.131226]"
Cc1nc2nncn2c(N2CCN(c3ccccc3)CC2)c1C,"[-0.403925, 0.325345, -0.440656, 0.392107, -0.349891, -0.234127, 0.053506, -0.105857, 0.229497, -0.20772, -0.04295, -0.046248, -0.18081, 0.179309, -0.214361, -0.070919, -0.145262, -0.076163, -0.204798, -0.053891, -0.045988, -0.070492, -0.343485, 0.13589, 0.135378, 0.138626, 0.128674, 0.070938, 0.09813, 0.070769, 0.071447, 0.110532, 0.101617, 0.100719, 0.103508, 0.112558, 0.097428, 0.081072, 0.073867, 0.073299, 0.128094, 0.10094, 0.124295]"
Fc1cc(Br)cnc1Br,"[-0.122028, 0.237822, -0.196118, 0.086582, -0.091636, 0.041735, -0.279332, 0.121528, -0.084239, 0.170407, 0.115281]"
CC1CC(CN)(c2ccc(Br)cc2)C1,"[-0.357883, 0.096345, -0.233522, 0.079759, 0.019127, -0.673572, 0.053416, -0.129924, -0.140839, 0.104547, -0.152107, -0.142967, -0.13001, -0.233929, 0.105671, 0.100832, 0.101914, 0.042112, 0.078644, 0.087119, 0.061695, 0.062514, 0.276464, 0.279359, 0.115491, 0.122488, 0.125594, 0.115445, 0.087046, 0.079169]"
O=C(c1cnc2c(O)cccn2c1=O)N1CCC2(CC1)C(O)CC2O,"[-0.569367, 0.502725, -0.273303, 0.148978, -0.421501, 0.257888, 0.23287, -0.453839, -0.206406, -0.115408, -0.006049, -0.071939, 0.475056, -0.521489, -0.174605, -0.009966, -0.191856, 0.026264, -0.201629, -0.018884, 0.219419, -0.549141, -0.319515, 0.217724, -0.555468, 0.105853, 0.405786, 0.144782, 0.138141, 0.126159, 0.066942, 0.088655, 0.078892, 0.090416, 0.084072, 0.094863, 0.063314, 0.070762, 0.022587, 0.375807, 0.097155, 0.107296, 0.045469, 0.372489]"
CSC1=C(N)CN=C1c1ccc(Br)cc1,"[-0.351415, -0.075906, -0.25193, 0.299681, -0.60122, -0.08718, -0.460322, 0.217594, 0.045938, -0.103868, -0.141529, 0.11908, -0.147949, -0.144325, -0.095527, 0.143418, 0.126876, 0.126693, 0.340929, 0.327146, 0.117944, 0.118052, 0.110603, 0.127337, 0.126435, 0.113445]"
CC(C)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O,"[-0.410272, 0.34021, -0.402045, -0.466164, 1.266487, -0.734287, -0.653295, -0.220414, -0.088552, -0.081461, 1.333045, -0.758205, -0.677874, -0.658498, 0.12356, 0.127302, 0.116535, 0.051804, 0.127237, 0.120484, 0.122058, 0.474939, 0.475434, 0.471972]"
C=CCc1c(C)[nH]c2ccc(Br)cc2c1=O,"[-0.368165, -0.010293, -0.138684, -0.166044, 0.268563, -0.405322, -0.333394, 0.209491, -0.178916, -0.110684, 0.097088, -0.138987, -0.126748, -0.099116, 0.369678, -0.526713, 0.132693, 0.131626, 0.093264, 0.084302, 0.099338, 0.137816, 0.136303, 0.139468, 0.318868, 0.127552, 0.126414, 0.130602]"
CCOC(=O)CC(O)c1ccc(Br)s1,"[-0.366768, 0.123856, -0.297368, 0.636186, -0.546491, -0.346252, 0.251061, -0.559168, -0.050283, -0.160415, -0.162223, -0.001977, -0.064369, 0.064851, 0.117588, 0.115362, 0.115762, 0.063441, 0.063465, 0.140903, 0.140933, 0.056115, 0.385784, 0.139033, 0.140974]"
s1c(CF)nc(C#Cc2cc(F)cc(C#N)c2)c1,"[0.099171, 0.14906, 0.06119, -0.176215, -0.381639, 0.249669, -0.115466, -0.103981, 0.171415, -0.235254, 0.315939, -0.150587, -0.243016, 0.088374, 0.279536, -0.431729, -0.16414, -0.246804, 0.096097, 0.099562, 0.158446, 0.164265, 0.137195, 0.178914]"
CC(=O)NC(Oc1cc(C)nc(N)n1)C(Cl)(Cl)Cl,"[-0.481859, 0.654951, -0.555459, -0.490723, 0.235761, -0.273156, 0.477852, -0.432562, 0.402027, -0.405335, -0.564116, 0.622737, -0.677231, -0.56843, 0.229648, -0.108936, -0.088059, -0.105012, 0.151291, 0.154474, 0.154556, 0.312975, 0.096082, 0.157371, 0.128933, 0.133503, 0.133486, 0.351977, 0.353256]"
N#CCn1cnc(-c2cccc(Br)c2)c1,"[-0.427708, 0.298854, -0.057651, 0.009607, 0.093362, -0.409096, 0.11758, 0.07334, -0.126587, -0.069232, -0.15493, 0.124914, -0.14629, -0.191566, -0.162261, 0.141906, 0.147078, 0.124109, 0.110303, 0.112684, 0.123667, 0.12454, 0.143375]"
s1c(N2CCOCC2)ccc1C=NNC(=O)c1ccc(N)cc1,"[-0.036237, 0.128478, -0.134755, -0.068831, 0.046065, -0.302606, 0.04497, -0.063541, -0.26737, -0.115327, -0.037573, 0.010171, -0.154919, -0.290724, 0.511666, -0.53558, -0.106726, -0.096164, -0.23889, 0.31854, -0.669552, -0.234435, -0.083501, 0.086302, 0.071799, 0.084273, 0.053977, 0.05512, 0.073014, 0.080933, 0.1028, 0.136316, 0.12835, 0.093081, 0.281292, 0.108056, 0.122127, 0.330435, 0.330653, 0.12233, 0.115982]"
CC(=O)c1cc(N)cc2c1OCC(C)(C)C(=O)N2C,"[-0.475212, 0.548068, -0.481245, -0.104186, -0.259542, 0.315857, -0.67389, -0.316493, 0.105589, 0.089516, -0.245078, 0.008228, 0.084311, -0.371026, -0.376648, 0.4675, -0.524793, -0.122819, -0.217217, 0.15392, 0.142926, 0.144106, 0.125906, 0.331285, 0.327482, 0.129953, 0.076682, 0.069659, 0.120045, 0.12063, 0.114646, 0.119002, 0.115753, 0.113104, 0.107997, 0.114522, 0.121462]"
OCc1ccncc1NCc1cc(F)ccc1Br,"[-0.527369, 0.091605, -0.001778, -0.185913, 0.074129, -0.345622, 0.013613, 0.119684, -0.412972, -0.021476, 0.058053, -0.271158, 0.306185, -0.160999, -0.2153, -0.098261, 0.035436, -0.104102, 0.371708, 0.073839, 0.05528, 0.117312, 0.083782, 0.097039, 0.250449, 0.083094, 0.087733, 0.149892, 0.150361, 0.125756]"
OC1CC2(CCNC2)Oc2c1ccc1ccccc21,"[-0.566296, 0.248223, -0.32126, 0.301245, -0.248457, 0.024563, -0.434786, -0.073708, -0.278761, 0.184211, -0.103259, -0.09748, -0.191191, 0.078953, -0.145954, -0.097483, -0.104377, -0.125921, -0.031215, 0.377947, 0.02736, 0.110021, 0.111833, 0.091794, 0.100729, 0.050871, 0.07086, 0.239, 0.067857, 0.095046, 0.109046, 0.10999, 0.109353, 0.100814, 0.103096, 0.107336]"
CC(=O)c1c(O)n(-c2ccc3c(c2)OCO3)c(C)cc1=O,"[-0.4689, 0.571767, -0.512713, -0.37809, 0.442314, -0.453345, -0.191845, 0.139881, -0.171467, -0.178383, 0.16507, 0.175858, -0.265764, -0.242657, 0.218416, -0.243034, 0.289959, -0.401296, -0.375523, 0.448964, -0.556937, 0.130262, 0.137577, 0.153977, 0.39077, 0.136583, 0.144738, 0.165448, 0.084461, 0.083746, 0.134397, 0.145126, 0.133321, 0.147318]"
CCOC(=O)C(NC)c1c2c(nn1C)CCCC2,"[-0.362664, 0.124415, -0.272666, 0.576229, -0.548317, -0.019034, -0.374521, -0.179615, 0.010893, -0.106839, 0.140872, -0.450619, 0.186738, -0.24433, -0.17414, -0.113519, -0.121158, -0.130364, 0.118591, 0.11889, 0.11648, 0.067363, 0.070695, 0.092972, 0.251122, 0.076636, 0.099639, 0.094916, 0.105732, 0.125482, 0.109486, 0.085564, 0.087632, 0.071436, 0.071653, 0.071332, 0.071766, 0.077572, 0.073681]"
CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)O)C1C,"[-0.371081, 0.123906, -0.298627, 0.588932, -0.547107, -0.250394, 0.213039, -0.401208, -0.05283, -0.226089, 0.239962, -0.402369, -0.269076, 0.649504, -0.58414, -0.553906, 0.079522, -0.363819, 0.112262, 0.117982, 0.118558, 0.065612, 0.063952, 0.132698, 0.131869, 0.126239, 0.120607, 0.101744, 0.123703, 0.123909, 0.133917, 0.139922, 0.417102, 0.067634, 0.105644, 0.110433, 0.111993]"
Clc1c(Cl)cc2nc(C(F)(F)F)c(S(=O)(=O)C)nc2c1,"[-0.066507, 0.116072, 0.116277, -0.065226, -0.189176, 0.189765, -0.259764, 0.029404, 0.727819, -0.224231, -0.241628, -0.227661, 0.033821, 1.115636, -0.580904, -0.563718, -0.516856, -0.269889, 0.18536, -0.190061, 0.159432, 0.198763, 0.177337, 0.188289, 0.157646]"
Fc1c2c(ccc1)OC(c1cc(-c3cncnc3)ccc1)(C)N=C2N,"[-0.147874, 0.312379, -0.280142, 0.30167, -0.248426, -0.015654, -0.283851, -0.299289, 0.440827, 0.003834, -0.162109, 0.064141, -0.023424, 0.101561, -0.36824, 0.243864, -0.368428, 0.100471, -0.145627, -0.083635, -0.12252, -0.427645, -0.576343, 0.482763, -0.661553, 0.138074, 0.110621, 0.143974, 0.110204, 0.097493, 0.082653, 0.096753, 0.108693, 0.105246, 0.108196, 0.130715, 0.12943, 0.132467, 0.328856, 0.339875]"
CCc1nc(C2(C(=O)O)CCC2)sc1C(=O)O,"[-0.315095, -0.135715, 0.260095, -0.358889, 0.163899, -0.0274, 0.650075, -0.557286, -0.522635, -0.155275, -0.127803, -0.162831, 0.080645, -0.258177, 0.665893, -0.556114, -0.556569, 0.101653, 0.104616, 0.102541, 0.101176, 0.10038, 0.424302, 0.09378, 0.095249, 0.083372, 0.082346, 0.090589, 0.098299, 0.434881]"
O1c2c(ccc3c2cccc3)N(C)CC1C1=NCCN1,"[-0.248072, 0.109579, 0.059355, -0.164925, -0.164279, 0.060865, -0.019033, -0.132053, -0.101295, -0.116108, -0.13814, -0.133591, -0.217256, -0.099037, 0.100026, 0.337919, -0.481825, 0.005668, 0.003459, -0.427647, 0.113117, 0.1116, 0.101835, 0.104222, 0.103164, 0.107619, 0.104363, 0.09113, 0.115112, 0.095874, 0.080757, 0.080522, 0.07385, 0.073252, 0.061136, 0.067467, 0.281371]"
O=C(OC)c1n(C)nc2c1N=C[C@H]1N(C2=O)CCC1,"[-0.505164, 0.567556, -0.251085, -0.12878, -0.126872, 0.235914, -0.255927, -0.273449, -0.044334, 0.10735, -0.312284, 0.110917, 0.089371, -0.190391, 0.47256, -0.550705, -0.006814, -0.138934, -0.16437, 0.104734, 0.107948, 0.112025, 0.137225, 0.127868, 0.128511, 0.08513, 0.062221, 0.083205, 0.068346, 0.08891, 0.081578, 0.094038, 0.083701]"
Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1Cl,"[-0.377977, 0.15226, -0.167417, -0.073889, -0.139584, 0.418331, -0.513841, -0.138097, -0.081281, -0.111905, -0.107968, 0.027107, -0.316878, 0.714874, -0.58202, -0.565262, 0.199134, -0.175632, 0.19483, -0.023523, -0.076176, 0.129073, 0.134747, 0.128588, 0.129526, 0.121686, 0.119455, 0.120637, 0.127967, 0.143936, 0.155055, 0.434242]"
CN(Cc1cnn(C)c1)C1c2ccccc2C2(CCNCC2)C1O,"[-0.221799, -0.183078, -0.059788, -0.027068, -0.075249, -0.342243, 0.218757, -0.24985, -0.153622, 0.028743, 0.010335, -0.126721, -0.108547, -0.108594, -0.14484, 0.018406, 0.05449, -0.211725, 0.020274, -0.440629, 0.016411, -0.204147, 0.154255, -0.545272, 0.068489, 0.096343, 0.097938, 0.074573, 0.079011, 0.123191, 0.116662, 0.132864, 0.118148, 0.133914, 0.080652, 0.08744, 0.10043, 0.101715, 0.103574, 0.077989, 0.079707, 0.061756, 0.063506, 0.219445, 0.065476, 0.056028, 0.078321, 0.077773, 0.030713, 0.35584]"
[O-][N+](=O)C1=Cc2c(c(OC)ccc2)OC1c1cc(OC)c(OC)cc1,"[-0.397508, 0.583226, -0.413455, -0.024891, -0.083335, -0.010437, 0.139002, 0.152146, -0.183781, -0.138097, -0.199847, -0.101008, -0.140982, -0.216585, 0.126766, 0.018212, -0.240607, 0.163275, -0.193176, -0.129284, 0.139674, -0.187748, -0.134062, -0.211201, -0.14787, 0.14181, 0.113965, 0.100402, 0.098463, 0.122598, 0.113224, 0.118926, 0.08957, 0.115794, 0.095383, 0.09317, 0.089311, 0.109246, 0.097177, 0.097896, 0.120164, 0.114475]"
CC(=O)OC1CCN2C(CO)C(OC(C)=O)C(OC(C)=O)C12,"[-0.492733, 0.686898, -0.562442, -0.327027, 0.187684, -0.215898, -0.023412, -0.244172, 0.006219, 0.074106, -0.537963, 0.093592, -0.302872, 0.687502, -0.493351, -0.549455, 0.11676, -0.311507, 0.686707, -0.496485, -0.54367, 0.000665, 0.157937, 0.159016, 0.146797, 0.051347, 0.085936, 0.102411, 0.054742, 0.080638, 0.065078, 0.053995, 0.072958, 0.371361, 0.065074, 0.157297, 0.16273, 0.151754, 0.069755, 0.151758, 0.15942, 0.164463, 0.076387]"
BrC1(Br)CCCc2ncncc21,"[-0.155843, 0.226843, -0.158363, -0.20762, -0.106718, -0.202264, 0.291751, -0.407565, 0.268992, -0.365901, 0.130563, -0.124146, 0.114394, 0.114884, 0.079052, 0.09563, 0.110958, 0.112166, 0.086542, 0.096644]"
COCc1nn2c(N)c(C#N)nnc2c1-c1cccc(Cl)c1,"[-0.137446, -0.220405, 0.010688, 0.167257, -0.337601, 0.050484, 0.369149, -0.577718, -0.067128, 0.26774, -0.429425, -0.125342, -0.207221, 0.189875, -0.13788, 0.118136, -0.13063, -0.072849, -0.17147, 0.164283, -0.146901, -0.202483, 0.106412, 0.08478, 0.081679, 0.072748, 0.081142, 0.360827, 0.364707, 0.108396, 0.109455, 0.129321, 0.127421]"
O=C(Oc1ccc(-c2[n+](C)c3n(c(NC=O)ccc3)c2)cc1)N(C)C,"[-0.568815, 0.65489, -0.305636, 0.294741, -0.193287, -0.101404, -0.003739, 0.12476, -0.006287, -0.219866, 0.255325, -0.015668, 0.339098, -0.406047, 0.464257, -0.437967, -0.264426, 0.011723, -0.236927, -0.168886, -0.097297, -0.186467, -0.137662, -0.213598, -0.215991, 0.143502, 0.116757, 0.133154, 0.132878, 0.139166, 0.334444, 0.078265, 0.154406, 0.139506, 0.158724, 0.166097, 0.118551, 0.142817, 0.12209, 0.111737, 0.1071, 0.118655, 0.103893, 0.113433]"
Clc1nc(N(NC(=O)OC(C)(C)C)CC(C)C)c(C#N)cn1,"[-0.089175, 0.471308, -0.44492, 0.336391, 0.00207, -0.413525, 0.714841, -0.54972, -0.364264, 0.455768, -0.437626, -0.439323, -0.425073, -0.103439, 0.106474, -0.365263, -0.359073, -0.128656, 0.283872, -0.438603, 0.163949, -0.419656, 0.315553, 0.127422, 0.127598, 0.122628, 0.132752, 0.126297, 0.126207, 0.125571, 0.126063, 0.124032, 0.095848, 0.083167, 0.043678, 0.099565, 0.110522, 0.111486, 0.109349, 0.106753, 0.10959, 0.119562]"
CCSc1ccc(NC(=O)CSc2ccc(N)cc2)s1,"[-0.317402, -0.083162, -0.120851, -0.052243, -0.136944, -0.24599, 0.181419, -0.397887, 0.583728, -0.511101, -0.29068, -0.131593, 0.013992, -0.100047, -0.229388, 0.31517, -0.672615, -0.230552, -0.103019, 0.024326, 0.113878, 0.109354, 0.109926, 0.093109, 0.091413, 0.128354, 0.13854, 0.317653, 0.137368, 0.134716, 0.110684, 0.122863, 0.335416, 0.333492, 0.122542, 0.10553]"
Brc1ccc(-n2nnnc2Br)cc1,"[-0.117016, 0.118198, -0.10992, -0.141391, 0.139799, 0.047708, -0.128506, -0.05127, -0.303951, 0.222494, 0.025483, -0.124773, -0.114557, 0.133702, 0.131912, 0.137832, 0.134255]"
COc1cc(CNC(=O)C2(OC)CCC2)c2ccccc2n1,"[-0.124662, -0.225087, 0.43289, -0.292869, 0.097578, -0.015245, -0.414373, 0.492244, -0.555634, 0.192964, -0.266517, -0.12651, -0.234134, -0.134765, -0.229385, -0.043508, -0.126661, -0.110428, -0.075011, -0.176697, 0.228304, -0.482685, 0.107922, 0.099391, 0.099252, 0.147139, 0.067819, 0.081135, 0.288735, 0.106554, 0.085477, 0.080724, 0.098506, 0.10919, 0.079553, 0.084444, 0.098635, 0.106482, 0.107326, 0.109546, 0.109121, 0.123237]"
O=C(O)c1nnn(Cc2ccc(Br)cc2)c1C(=O)O,"[-0.506164, 0.63931, -0.52465, -0.039555, -0.23199, -0.100231, 0.146962, -0.102918, 0.063116, -0.113876, -0.131274, 0.116728, -0.13373, -0.131709, -0.118411, -0.037243, 0.640417, -0.523777, -0.504518, 0.41574, 0.120875, 0.124246, 0.116756, 0.12786, 0.126618, 0.125081, 0.436339]"
CC(=O)C(C)n1nc(Br)nc1Br,"[-0.468085, 0.505151, -0.464439, 0.044978, -0.383862, 0.091897, -0.356293, 0.316701, -0.04116, -0.4665, 0.260304, -0.003697, 0.155937, 0.149453, 0.160841, 0.11037, 0.14068, 0.132821, 0.114904]"
Cn1nc(C2CC2)c2c(CN3CCNCC3)cc(=O)[nH]c12,"[-0.237054, 0.112437, -0.378986, 0.160919, -0.049084, -0.227791, -0.221534, -0.228052, 0.169375, -0.075465, -0.203052, -0.060738, -0.013999, -0.447691, 0.010421, -0.045292, -0.353676, 0.573069, -0.60532, -0.401442, 0.243576, 0.119261, 0.115396, 0.139738, 0.091177, 0.110814, 0.11488, 0.115579, 0.113516, 0.093829, 0.060417, 0.058172, 0.075084, 0.053491, 0.075142, 0.24065, 0.050355, 0.059934, 0.067872, 0.053261, 0.135866, 0.334944]"
[S+]1(O)Cn2c(-c3ccccc3)c(C(=O)OC)c(C(=O)OC)c2C1,"[0.754821, -0.510863, -0.14025, -0.034552, 0.103021, 0.02386, -0.110592, -0.082448, -0.086433, -0.084911, -0.144809, -0.163537, 0.596552, -0.509483, -0.240831, -0.12653, -0.187857, 0.587763, -0.494686, -0.259238, -0.130681, 0.130805, -0.311881, 0.481781, 0.157185, 0.172035, 0.119008, 0.114951, 0.112793, 0.108728, 0.109391, 0.115215, 0.106738, 0.10979, 0.112487, 0.110542, 0.108323, 0.19882, 0.184972]"
CNc1nc(F)ccc1I,"[-0.167778, -0.37295, 0.369666, -0.499435, 0.470521, -0.169167, -0.292523, -0.020926, -0.112768, -0.067326, 0.077545, 0.107877, 0.101101, 0.294479, 0.15566, 0.126025]"
CN(CC1CCCCO1)C(=O)C1C2CCC(C2)C1N,"[-0.218376, -0.145585, -0.092776, 0.183285, -0.199547, -0.104948, -0.165894, 0.067934, -0.31381, 0.484895, -0.562472, -0.176436, 0.007071, -0.157645, -0.156875, -0.026979, -0.200058, 0.179229, -0.717096, 0.110626, 0.099616, 0.095358, 0.081441, 0.084228, 0.032831, 0.07901, 0.092965, 0.066285, 0.071297, 0.073078, 0.071445, 0.061523, 0.038038, 0.09047, 0.059585, 0.074828, 0.073473, 0.070392, 0.072211, 0.064995, 0.080268, 0.085117, 0.023824, 0.282855, 0.280324]"
S(=O)(=O)(NNC(=O)c1oc([N+]([O-])=O)cc1)c1ccccc1,"[1.12962, -0.561585, -0.549217, -0.406851, -0.25807, 0.466976, -0.504143, 0.123612, -0.156914, 0.176053, 0.551709, -0.372573, -0.379266, -0.153986, -0.150205, -0.111512, -0.080959, -0.086177, -0.060183, -0.084091, -0.08091, 0.307015, 0.296309, 0.176581, 0.171296, 0.124084, 0.11793, 0.110704, 0.118501, 0.126248]"
C#CCC(C)(C)OCC(O)CN1C(C)CCCC1C,"[-0.423137, 0.064142, -0.196122, 0.391067, -0.435576, -0.433779, -0.33073, 0.015405, 0.199399, -0.576962, -0.108809, -0.264081, 0.168581, -0.379985, -0.187644, -0.107673, -0.186489, 0.16189, -0.39479, 0.248549, 0.118628, 0.117955, 0.120912, 0.123413, 0.124813, 0.124355, 0.120213, 0.123472, 0.057711, 0.0604, 0.030024, 0.343244, 0.06664, 0.077933, 0.024743, 0.111255, 0.114069, 0.111053, 0.067621, 0.079209, 0.067976, 0.063256, 0.074144, 0.074242, 0.040347, 0.110525, 0.109477, 0.119114]"
Clc1ccc(C(O)(C(O)CCC)Cn2ncnc2)cc1,"[-0.146508, 0.159476, -0.160787, -0.115192, -0.001228, 0.243676, -0.566394, 0.173827, -0.53968, -0.212602, -0.068527, -0.327069, -0.132363, 0.156304, -0.343587, 0.139835, -0.433836, 0.096173, -0.084924, -0.165397, 0.129091, 0.115147, 0.380045, 0.036989, 0.373462, 0.089472, 0.086052, 0.068566, 0.061733, 0.101226, 0.102536, 0.100712, 0.120648, 0.096773, 0.118433, 0.119089, 0.102536, 0.12629]"
O=C1CNC(NC(=O)c2sc3cc(F)ccc3c2Cl)=N1,"[-0.527575, 0.579112, -0.13035, -0.428347, 0.581423, -0.448262, 0.581855, -0.466291, -0.207275, 0.045648, 0.06464, -0.265849, 0.323179, -0.155459, -0.220325, -0.06971, -0.024474, 0.109095, -0.038156, -0.594058, 0.120162, 0.117382, 0.307118, 0.314863, 0.161353, 0.15053, 0.119772]"
CCCC(C)NC(=O)C(C)N(C)Cc1ccc(Br)o1,"[-0.330871, -0.067201, -0.184402, 0.21554, -0.399982, -0.457194, 0.524923, -0.587704, 0.035489, -0.367118, -0.149046, -0.24335, -0.098232, 0.215378, -0.234223, -0.235032, 0.186375, -0.08763, -0.200732, 0.100116, 0.100963, 0.099638, 0.063747, 0.063261, 0.081928, 0.077586, 0.043361, 0.112712, 0.10569, 0.117909, 0.301374, 0.044127, 0.123494, 0.120159, 0.117419, 0.107396, 0.077148, 0.107652, 0.083941, 0.098443, 0.156248, 0.160696]"
COC(=O)C1CC=CC(c2ccccc2)C1(C)C(=O)O,"[-0.126494, -0.258, 0.594602, -0.51429, -0.151648, -0.143358, -0.095241, -0.15202, -0.045022, 0.087678, -0.143545, -0.09362, -0.106223, -0.094854, -0.147291, 0.033281, -0.383145, 0.64401, -0.542853, -0.536924, 0.101071, 0.104668, 0.10903, 0.100832, 0.09723, 0.090387, 0.099195, 0.101528, 0.08056, 0.100286, 0.101929, 0.102154, 0.103575, 0.107403, 0.115076, 0.1245, 0.117006, 0.418529]"
Cc1c(Cl)nnc(I)c1C,"[-0.368758, 0.07205, 0.187736, -0.083515, -0.208279, -0.171776, 0.090294, -0.05951, 0.106253, -0.367287, 0.130107, 0.136544, 0.136374, 0.135169, 0.135922, 0.128675]"
FC(F)C1=CC(=C2CC2)Nc2n1ncc2C(=O)NC1CCCC1,"[-0.219646, 0.420753, -0.217843, 0.039345, -0.220763, 0.173424, -0.086508, -0.219344, -0.218221, -0.332289, 0.293387, 0.073035, -0.328254, 0.014212, -0.300965, 0.549602, -0.58504, -0.453798, 0.185842, -0.1827, -0.112188, -0.118266, -0.186263, 0.050545, 0.151254, 0.115642, 0.115688, 0.113505, 0.113376, 0.318708, 0.126858, 0.300688, 0.060268, 0.07572, 0.076087, 0.061635, 0.063227, 0.066388, 0.065916, 0.080134, 0.076853]"
CCc1nn2c(=O)c(Cl)c(C)[nH]c2c1-c1cccs1,"[-0.314592, -0.12362, 0.197389, -0.340439, -0.001955, 0.460523, -0.490584, -0.172423, -0.068494, 0.290135, -0.404157, -0.319279, 0.232142, -0.214552, 0.037181, -0.169491, -0.11197, -0.193221, 0.039762, 0.099165, 0.105847, 0.109227, 0.086896, 0.09791, 0.146619, 0.147749, 0.145455, 0.320723, 0.13059, 0.125197, 0.152268]"
Cc1cc(N2CC=CCC2)nc(N=C(N)Nc2ccc(Cl)cc2)n1,"[-0.40875, 0.382847, -0.408886, 0.380119, -0.179708, -0.014104, -0.1579, -0.117715, -0.14298, -0.019003, -0.539198, 0.568338, -0.629684, 0.625594, -0.687307, -0.430792, 0.230918, -0.183943, -0.154737, 0.136038, -0.165003, -0.155761, -0.159001, -0.545403, 0.133903, 0.127564, 0.134653, 0.137538, 0.089954, 0.076033, 0.109673, 0.097571, 0.096909, 0.083518, 0.07897, 0.081964, 0.354354, 0.322554, 0.317358, 0.135941, 0.13369, 0.133949, 0.129924]"
CCCCCCC(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,"[-0.33029, -0.075503, -0.129369, -0.121647, -0.098586, -0.280218, 0.562872, -0.49087, -0.259488, -0.070821, -0.088455, 0.432109, -0.446473, -0.388889, 0.194148, -0.176109, -0.125674, 0.035841, 0.589518, -0.403003, -0.409057, -0.135078, -0.025435, 0.098046, 0.099728, 0.093791, 0.062215, 0.062369, 0.061853, 0.064269, 0.064206, 0.065562, 0.075658, 0.073439, 0.126675, 0.108344, 0.425894, 0.359337, 0.13722, 0.129625, 0.132244]"
O=C(Nc1ccccc1C(F)(F)F)S(=O)(=O)O,"[-0.448706, 0.386892, -0.373503, 0.245896, -0.16092, -0.058006, -0.087547, -0.074685, -0.220375, 0.762612, -0.25017, -0.251401, -0.242847, 1.175511, -0.563294, -0.550095, -0.607057, 0.313715, 0.139026, 0.125207, 0.121407, 0.129085, 0.489253]"
Cc1coc(C(=O)c2cc(S(C)(=O)=O)co2)n1,"[-0.381238, 0.220634, -0.052298, -0.151044, 0.257, 0.303256, -0.417844, 0.103364, -0.147376, -0.199115, 1.177221, -0.532667, -0.598278, -0.61228, 0.102151, -0.104715, -0.403679, 0.131815, 0.135626, 0.138453, 0.148871, 0.171099, 0.195782, 0.184429, 0.181316, 0.149519]"
CON=CC(=NNc1ccc(OC)cc1)C(=O)c1ccc(F)cc1,"[-0.159333, -0.118349, -0.16142, -0.012836, -0.006961, -0.143885, -0.150154, 0.162938, -0.167897, -0.200641, 0.245836, -0.220717, -0.128332, -0.222024, -0.151164, 0.383631, -0.454128, -0.064876, -0.050621, -0.22787, 0.32269, -0.161566, -0.227257, -0.064723, 0.100167, 0.115821, 0.10042, 0.111747, 0.235994, 0.122079, 0.131896, 0.095069, 0.094449, 0.107863, 0.124766, 0.116251, 0.121023, 0.144289, 0.147496, 0.110329]"
Cc1ccoc1C(=O)C(C#N)c1nc2ccccc2o1,"[-0.364605, 0.152661, -0.26467, 0.090954, -0.143505, -0.018178, 0.39617, -0.42178, -0.201414, 0.323952, -0.427038, 0.397296, -0.438079, 0.134715, -0.141759, -0.111665, -0.086941, -0.189181, 0.182101, -0.222252, 0.137803, 0.135581, 0.13065, 0.160166, 0.133099, 0.16734, 0.130047, 0.109979, 0.110756, 0.137798]"
CC1(C)Cc2[nH]c3ccccc3c(=O)c2-c2nc3ccccc3c(=O)n21,"[-0.415982, 0.345497, -0.415168, -0.291318, 0.276654, -0.316771, 0.206906, -0.204478, -0.0631, -0.111123, -0.076386, -0.111773, 0.409995, -0.511291, -0.277225, 0.374757, -0.448202, 0.234643, -0.166487, -0.069124, -0.113876, -0.084508, -0.142004, 0.497454, -0.525536, -0.249255, 0.132447, 0.124447, 0.117272, 0.125316, 0.133987, 0.118173, 0.124927, 0.129996, 0.326446, 0.125541, 0.111124, 0.109051, 0.117657, 0.123305, 0.108126, 0.108484, 0.111403]"
Cc1ncoc1C(=O)C(C#N)c1nc(C(C)C)cs1,"[-0.390264, 0.278009, -0.425825, 0.268272, -0.15991, -0.035709, 0.410138, -0.419372, -0.156708, 0.302036, -0.425476, 0.167639, -0.400492, 0.213321, 0.073491, -0.358276, -0.357433, -0.27355, 0.084841, 0.146975, 0.145594, 0.143433, 0.131171, 0.162142, 0.067499, 0.106404, 0.10777, 0.10678, 0.10717, 0.106318, 0.107138, 0.166873]"
Clc1c(-n2[n+]([O-])c3c(n2)-c2nonc2CC3)cccc1,"[-0.08768, 0.094694, 0.068213, 0.095184, 0.32996, -0.444378, 0.009185, 0.087723, -0.286659, 0.083271, -0.193613, 0.067499, -0.238285, 0.163946, -0.164252, -0.143964, -0.128221, -0.087482, -0.061248, -0.146876, 0.120951, 0.124468, 0.11804, 0.110422, 0.136494, 0.118184, 0.117926, 0.136499]"
O=C1C(OC(C)(C)C)=C(OC(C)(C)C)C1(O)c1ccccc1,"[-0.422077, 0.306352, -0.020093, -0.2458, 0.426384, -0.433723, -0.436569, -0.424898, 0.124815, -0.214052, 0.435808, -0.436705, -0.43099, -0.439387, 0.128558, -0.531787, 0.019516, -0.137399, -0.098249, -0.103155, -0.093466, -0.124875, 0.122666, 0.122422, 0.121068, 0.122514, 0.136801, 0.1195, 0.118228, 0.123616, 0.120731, 0.126894, 0.135646, 0.124165, 0.125014, 0.125448, 0.126089, 0.136551, 0.126156, 0.117208, 0.382823, 0.099158, 0.10336, 0.10088, 0.105164, 0.109691]"
Cc1cccnc1C(O)c1cccc2cnccc12,"[-0.371132, 0.082614, -0.101657, -0.151649, 0.083865, -0.36131, 0.121761, 0.16046, -0.542771, -0.006955, -0.108491, -0.085904, -0.134284, 0.019931, 0.070879, -0.347309, 0.069433, -0.186806, 0.052517, 0.125411, 0.126306, 0.11657, 0.115856, 0.119592, 0.088058, 0.065098, 0.355927, 0.106121, 0.110034, 0.114471, 0.086907, 0.090929, 0.115528]"
CCN(C(=O)C=C1CN(C(=O)OC(C)(C)C)C1)c1nc(C)cs1,"[-0.353959, 0.038241, -0.181412, 0.516282, -0.498661, -0.335436, 0.1742, -0.076671, -0.270495, 0.682997, -0.579034, -0.360765, 0.452647, -0.438384, -0.425406, -0.438428, -0.078035, 0.267257, -0.45474, 0.285699, -0.385279, -0.334055, 0.04599, 0.107967, 0.120802, 0.117238, 0.085675, 0.077379, 0.139035, 0.110261, 0.116075, 0.127139, 0.127888, 0.122423, 0.121106, 0.12069, 0.122894, 0.127523, 0.12445, 0.121127, 0.106335, 0.111057, 0.12753, 0.123493, 0.12628, 0.163083]"
O1c2c(c3c(cc2)[C@@H]2[C@](O)(CO3)c3c(cc(O)cc3)O2)C=CC1(C)C,"[-0.266923, 0.26014, -0.134677, 0.191795, -0.124002, -0.080948, -0.256129, 0.116578, 0.253895, -0.578883, 0.000487, -0.225462, -0.183744, 0.262461, -0.348882, 0.353578, -0.507335, -0.308874, -0.055843, -0.263972, -0.10509, -0.203177, 0.395958, -0.429374, -0.424982, 0.110488, 0.12887, 0.076499, 0.382914, 0.098937, 0.070508, 0.160842, 0.41134, 0.127322, 0.112223, 0.113494, 0.124255, 0.124436, 0.126047, 0.123078, 0.122595, 0.126436, 0.12312]"
COC(=O)C1=C(C)C(C(=O)C(C)N(C)c2ccccc2)=NC1C,"[-0.129167, -0.242783, 0.587669, -0.53302, -0.192237, 0.130703, -0.374631, 0.096807, 0.393043, -0.40939, 0.049064, -0.36642, -0.221733, -0.225851, 0.181377, -0.177015, -0.087846, -0.115057, -0.0897, -0.170074, -0.356523, 0.170769, -0.364827, 0.105085, 0.110432, 0.104788, 0.137995, 0.124538, 0.131509, 0.054117, 0.125403, 0.121904, 0.123545, 0.11041, 0.081071, 0.105673, 0.118085, 0.103828, 0.104182, 0.104311, 0.116012, 0.096469, 0.121343, 0.122779, 0.12336]"
CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)O)CC1,"[-0.476438, 0.638088, -0.611852, -0.408554, -0.042247, 0.181384, -0.371282, -0.378182, 0.057507, 0.160368, -0.166999, -0.082329, -0.109282, -0.084775, -0.167502, 0.119458, -0.191927, -0.01313, -0.162951, -0.104604, 0.673446, -0.566396, -0.556535, -0.157418, -0.014349, 0.156674, 0.155978, 0.127129, 0.305352, 0.13416, 0.125157, 0.126662, 0.123899, 0.110406, 0.105088, 0.108023, 0.117474, 0.057942, 0.0859, 0.090746, 0.086778, 0.089058, 0.417836, 0.091239, 0.097654, 0.060784, 0.062559]"
CC1(CC2=NCCN2)OCC(CN2CCCCC2)O1,"[-0.47201, 0.524803, -0.365951, 0.423303, -0.543998, 0.00799, 0.005884, -0.447935, -0.347602, 0.007821, 0.169433, -0.108449, -0.223618, -0.020932, -0.14674, -0.113381, -0.145327, -0.032522, -0.38168, 0.135196, 0.14181, 0.136763, 0.133434, 0.12937, 0.070679, 0.0727, 0.069256, 0.061968, 0.27571, 0.064114, 0.080769, 0.053391, 0.081639, 0.055621, 0.048745, 0.053342, 0.073967, 0.081007, 0.064353, 0.061768, 0.069858, 0.071929, 0.053061, 0.070463]"
CCOC(=O)c1nc(NC(=O)OC(C)(C)C)cn1C,"[-0.363448, 0.12194, -0.278457, 0.522584, -0.523458, 0.095558, -0.469342, 0.323533, -0.470531, 0.737897, -0.573869, -0.377048, 0.456496, -0.436645, -0.438375, -0.424049, -0.212164, 0.07325, -0.220996, 0.114707, 0.115906, 0.117007, 0.069878, 0.069909, 0.340495, 0.123494, 0.125581, 0.126186, 0.124073, 0.125845, 0.126755, 0.12304, 0.121338, 0.123148, 0.14912, 0.118117, 0.124738, 0.117786]"
O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12,"[-0.565386, 0.549845, -0.080288, -0.238408, 0.263634, -0.245286, -0.065773, -0.139505, -0.071941, -0.218658, -0.404027, 0.005112, 0.465847, -0.453159, -0.192463, -0.039691, 0.646444, -0.537784, -0.533237, 0.076082, -0.109128, -0.165816, -0.163959, 0.076198, 0.109397, 0.113768, 0.124036, 0.108128, 0.104993, 0.107183, 0.132984, 0.297325, 0.113561, 0.439413, 0.11254, 0.104882, 0.107249, 0.089815, 0.076073]"
CC1CN(C2CCN(c3ccccc3)CC2)CC1(O)C1CC1,"[-0.351953, -0.010971, -0.065827, -0.245318, 0.127368, -0.199795, -0.012908, -0.178127, 0.184715, -0.217368, -0.078572, -0.153936, -0.077423, -0.220816, -0.012066, -0.201238, -0.140404, 0.295498, -0.579575, -0.094547, -0.242991, -0.228328, 0.10541, 0.095772, 0.106403, 0.073257, 0.061511, 0.076979, 0.021228, 0.088054, 0.091075, 0.059366, 0.058185, 0.109885, 0.099864, 0.099124, 0.098783, 0.106133, 0.078567, 0.051733, 0.090364, 0.078166, 0.075737, 0.085889, 0.366925, 0.086284, 0.116447, 0.105153, 0.108768, 0.10952]"
CN1CCC(NC(=O)N(C2CC2)C2CCCc3ccccc32)C1=O,"[-0.212963, -0.103576, -0.021525, -0.198508, 0.071926, -0.470053, 0.62054, -0.6145, -0.275091, 0.094948, -0.231586, -0.26406, 0.100798, -0.179188, -0.119203, -0.165277, 0.068828, -0.158367, -0.105567, -0.107775, -0.132434, 0.000759, 0.444267, -0.570821, 0.101197, 0.103037, 0.119219, 0.065779, 0.066856, 0.096965, 0.096411, 0.093431, 0.287467, 0.065701, 0.112846, 0.123903, 0.123967, 0.115957, 0.072257, 0.083847, 0.076909, 0.072245, 0.076705, 0.083112, 0.079298, 0.103621, 0.098476, 0.102121, 0.1071]"
O=C(O)C1(c2ccc(C3CCCCN3)cc2)CCC1,"[-0.558764, 0.648739, -0.54835, -0.010022, 0.052813, -0.145531, -0.128035, 0.055976, 0.122578, -0.184307, -0.111865, -0.1482, 0.034435, -0.455441, -0.144463, -0.142979, -0.174757, -0.125278, -0.166761, 0.417502, 0.106657, 0.094957, 0.052726, 0.072956, 0.073659, 0.064121, 0.063087, 0.069477, 0.075991, 0.045476, 0.03632, 0.247173, 0.104284, 0.103181, 0.088253, 0.08765, 0.077422, 0.076597, 0.085011, 0.087713]"
Cn1cc(C=c2[nH]c(=CCl)oc2=O)c2ccccc12,"[-0.21972, 0.028965, -0.094356, -0.030156, -0.155647, 0.030286, -0.382295, 0.355462, -0.295929, -0.080604, -0.274143, 0.538418, -0.483338, -0.027536, -0.123236, -0.124092, -0.097903, -0.183021, 0.102472, 0.114477, 0.115883, 0.129823, 0.127451, 0.127614, 0.296777, 0.16883, 0.112134, 0.104987, 0.10422, 0.114176]"
COC(=O)c1sc(-c2nonc2N)nc1C(C)C,"[-0.126957, -0.220417, 0.587513, -0.537326, -0.232071, 0.094934, 0.154233, 0.015975, -0.171962, 0.086773, -0.330543, 0.336486, -0.620802, -0.341136, 0.225478, 0.063693, -0.354514, -0.351522, 0.107625, 0.108429, 0.11273, 0.327022, 0.350837, 0.066496, 0.106802, 0.106644, 0.109067, 0.110908, 0.112917, 0.102689]"
CCC1c2cccn2CCN1Cc1cnc(SC)nc1,"[-0.321458, -0.116131, 0.066218, 0.057299, -0.262799, -0.212854, -0.126574, 0.011083, -0.053121, -0.061312, -0.236696, -0.06884, -0.017923, 0.090952, -0.382558, 0.333253, -0.055524, -0.343109, -0.395666, 0.120839, 0.102563, 0.103916, 0.101957, 0.080115, 0.072579, 0.056666, 0.124771, 0.124247, 0.115026, 0.069787, 0.090329, 0.079103, 0.080951, 0.089592, 0.062673, 0.098463, 0.136072, 0.153297, 0.136421, 0.096391]"
Cc1cc(C)n2nc(S(N)(=O)=O)c(C#N)c2n1,"[-0.416083, 0.385012, -0.322377, 0.299465, -0.410972, 0.088796, -0.280944, -0.00773, 1.2306, -0.787355, -0.5728, -0.572715, -0.14819, 0.307761, -0.439094, 0.272549, -0.413618, 0.147735, 0.148204, 0.133089, 0.151462, 0.153706, 0.152713, 0.151703, 0.374, 0.375083]"
[O-][n+]1c2c(n(O)c(=N)c1-c1cc(OC)c(OC)cc1)ccc(OC)c2,"[-0.449479, 0.303287, 0.046393, 0.069773, -0.015513, -0.40101, 0.322468, -0.654525, -0.022427, 0.050851, -0.228433, 0.153041, -0.196344, -0.12563, 0.14919, -0.185083, -0.134489, -0.217692, -0.128027, -0.145868, -0.209299, 0.257274, -0.207696, -0.134444, -0.245672, 0.379714, 0.315026, 0.131939, 0.092303, 0.089049, 0.092477, 0.108838, 0.098042, 0.097632, 0.120412, 0.118163, 0.124609, 0.126049, 0.111869, 0.096722, 0.096718, 0.149793]"
COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1cccc(F)c1,"[-0.121574, -0.255029, 0.60179, -0.515828, -0.278574, 0.525327, -0.460919, -0.364354, 0.408941, -0.451068, -0.579451, -0.230963, 0.59929, -0.524961, -0.239629, -0.124795, -0.024962, 0.093729, -0.160785, -0.051313, -0.23912, 0.312902, -0.166847, -0.277599, 0.103595, 0.112647, 0.106545, 0.135634, 0.126741, 0.14496, 0.129496, 0.130933, 0.13646, 0.386496, 0.11336, 0.102337, 0.110508, 0.103701, 0.074613, 0.116276, 0.107052, 0.140379, 0.144058]"
O=c1n(Nc2ccccc2)cc(Nc2ccccc2)cc1,"[-0.562798, 0.47198, 0.043571, -0.300948, 0.20219, -0.199618, -0.072459, -0.139675, -0.074173, -0.207411, -0.104869, 0.138636, -0.411414, 0.243465, -0.226108, -0.074366, -0.154096, -0.070896, -0.224499, -0.086661, -0.249548, 0.276731, 0.113303, 0.10833, 0.103245, 0.107248, 0.122449, 0.132509, 0.289036, 0.119255, 0.102525, 0.101821, 0.102383, 0.108055, 0.131725, 0.14108]"
CC(C)C(CC1CCCCC1)C(=O)NCc1ncn(C)n1,"[-0.365303, 0.117639, -0.364213, -0.138734, -0.176862, 0.024291, -0.155801, -0.123708, -0.121885, -0.124259, -0.154709, 0.539605, -0.56713, -0.417259, -0.025312, 0.304405, -0.469325, 0.070536, 0.199398, -0.25608, -0.39808, 0.104075, 0.104694, 0.100667, 0.04433, 0.108268, 0.104976, 0.109892, 0.074943, 0.078195, 0.0732, 0.042081, 0.072455, 0.064568, 0.064523, 0.061409, 0.060563, 0.064646, 0.064512, 0.061195, 0.069097, 0.070353, 0.284199, 0.088067, 0.105329, 0.136472, 0.127143, 0.132682, 0.130251]"
O=C(N=c1sccn1Cc1ccccc1)c1cnns1,"[-0.525284, 0.564377, -0.539989, 0.299513, 0.077822, -0.231763, -0.028253, -0.016478, -0.066359, 0.072455, -0.154532, -0.093426, -0.099387, -0.088014, -0.136099, -0.112697, -0.019142, -0.112493, -0.173256, 0.188357, 0.175653, 0.135135, 0.107249, 0.102122, 0.107033, 0.106763, 0.106453, 0.108996, 0.103687, 0.141557]"
s1c2c(nc1NC(=O)CC1=NC(=O)CS1)cccc2,"[-0.001418, -0.028905, 0.19328, -0.45274, 0.342154, -0.414136, 0.591477, -0.493219, -0.340923, 0.305828, -0.482679, 0.624102, -0.473106, -0.304514, -0.043848, -0.161405, -0.098011, -0.105856, -0.125436, 0.332211, 0.168393, 0.168739, 0.168854, 0.168559, 0.125907, 0.107364, 0.109266, 0.120061]"
CNCc1c(C)n(C)c2c(Cl)ccc(OC)c12,"[-0.175004, -0.391001, 0.003975, -0.096469, 0.143704, -0.387822, -0.023359, -0.212205, 0.053949, 0.043165, -0.137045, -0.158261, -0.267636, 0.228559, -0.184875, -0.135017, -0.130172, 0.086679, 0.060402, 0.090076, 0.233624, 0.071394, 0.031656, 0.126103, 0.129457, 0.124605, 0.106115, 0.119124, 0.107052, 0.121229, 0.11968, 0.095053, 0.106978, 0.09629]"
CCc1c(C)nc(NS(=O)(=O)c2ccc(F)cc2)[nH]c1=O,"[-0.326434, -0.073732, -0.214157, 0.323503, -0.393477, -0.528466, 0.580217, -0.589989, 1.19895, -0.554412, -0.557028, -0.153523, -0.036271, -0.217645, 0.336021, -0.15231, -0.219878, -0.035583, -0.444705, 0.532199, -0.588334, 0.102185, 0.104863, 0.09672, 0.079427, 0.070973, 0.128099, 0.133373, 0.136269, 0.346087, 0.133667, 0.156634, 0.157411, 0.134872, 0.334476]"
Cn1ncc(Nc2ncncc2Br)c1C(F)F,"[-0.255946, 0.219559, -0.296472, -0.101229, 0.085843, -0.382269, 0.373779, -0.444646, 0.270456, -0.388243, 0.10675, -0.084325, -0.068933, -0.123918, 0.434245, -0.22165, -0.226469, 0.128452, 0.14058, 0.124047, 0.144879, 0.32059, 0.086974, 0.107936, 0.050008]"
COC(=O)C(C)(N)Cc1cc(OC)ccc1OC,"[-0.129593, -0.229893, 0.523131, -0.530668, 0.232064, -0.395475, -0.719925, -0.219172, 0.023829, -0.249084, 0.237119, -0.222046, -0.129476, -0.226525, -0.217006, 0.178994, -0.196604, -0.135495, 0.10323, 0.102276, 0.109541, 0.122791, 0.115083, 0.117313, 0.292587, 0.291428, 0.103069, 0.100949, 0.127282, 0.106078, 0.092845, 0.090782, 0.117715, 0.118719, 0.092685, 0.093829, 0.107627]"
O=S1(=O)N=C(CN2CCNCC2)Nc2c(F)cccc21,"[-0.569148, 1.18725, -0.569289, -0.577368, 0.451819, -0.139837, -0.192059, -0.055538, -0.017137, -0.439369, -0.01422, -0.055708, -0.368658, 0.135108, 0.207989, -0.136337, -0.197277, -0.077499, -0.08953, -0.177503, 0.119333, 0.088628, 0.070033, 0.077922, 0.04438, 0.074767, 0.255345, 0.076621, 0.043238, 0.081536, 0.072927, 0.294951, 0.148696, 0.122307, 0.123627]"
Clc1cc2c(n3c(n(C)c2=O)c(C(=O)CCCC)nc3)cc1,"[-0.117476, 0.142435, -0.130925, -0.104425, 0.173307, -0.077062, 0.202147, -0.086296, -0.212522, 0.471568, -0.516527, -0.09481, 0.450144, -0.481447, -0.248341, -0.1116, -0.07582, -0.325636, -0.365185, 0.098234, -0.153436, -0.109025, 0.141103, 0.127058, 0.121592, 0.124499, 0.107407, 0.107425, 0.06973, 0.069331, 0.062321, 0.062461, 0.092882, 0.096882, 0.097228, 0.122853, 0.133741, 0.136187]"
CN(C)c1cccc(N(C)C)c1CNC(=O)c1ccccc1Cl,"[-0.224134, -0.131088, -0.215573, 0.142386, -0.203732, -0.071573, -0.201556, 0.137226, -0.12786, -0.224909, -0.217853, -0.084895, 0.013952, -0.431125, 0.536709, -0.55411, -0.09782, -0.089596, -0.104358, -0.06985, -0.164452, 0.125814, -0.101172, 0.10215, 0.079632, 0.105481, 0.082042, 0.104458, 0.101189, 0.112478, 0.10166, 0.111812, 0.085011, 0.092597, 0.106208, 0.099785, 0.102383, 0.08473, 0.079158, 0.068849, 0.264324, 0.121603, 0.111445, 0.113386, 0.129185]"
CC(=O)C1CCN(C(=O)OCc2ccccc2)CC1,"[-0.474631, 0.536841, -0.490841, -0.10193, -0.169931, -0.015101, -0.219504, 0.654502, -0.612423, -0.313408, 0.033835, 0.069285, -0.146315, -0.096591, -0.100481, -0.098808, -0.139797, -0.014977, -0.166349, 0.141275, 0.148665, 0.140322, 0.079391, 0.087083, 0.089614, 0.062007, 0.091703, 0.080838, 0.078015, 0.11055, 0.105558, 0.103717, 0.105626, 0.111211, 0.087457, 0.062724, 0.092399, 0.088472]"
FC(F)Oc1ccc(C2ONC(c3ccccc3)=N2)cc1,"[-0.225264, 0.606407, -0.234163, -0.331913, 0.273386, -0.200228, -0.09921, -0.005485, 0.281088, -0.234652, -0.284484, 0.333758, 0.003367, -0.103233, -0.094361, -0.083248, -0.093554, -0.111481, -0.473666, -0.099035, -0.241029, 0.039873, 0.135086, 0.113392, 0.054347, 0.276043, 0.114801, 0.111511, 0.108212, 0.111559, 0.105951, 0.116766, 0.129457]"
COc1ccc(C2Nc3cc(Cl)ccc3C(=O)N2C)c(O)c1,"[-0.130997, -0.209242, 0.291106, -0.276226, -0.073502, -0.154889, 0.232965, -0.434856, 0.265319, -0.290837, 0.193722, -0.137509, -0.217974, -0.03802, -0.176851, 0.479075, -0.560191, -0.171379, -0.213919, 0.31033, -0.488939, -0.378935, 0.109172, 0.097839, 0.098425, 0.120295, 0.109224, 0.060459, 0.300166, 0.147942, 0.12853, 0.116359, 0.106813, 0.126733, 0.100906, 0.406532, 0.152352]"
Cl[C@@H]1[C@@H](c2oc(C)c(C(=O)OCC)c2)OC[C@H]1O,"[-0.202842, 0.004129, 0.101862, 0.130925, -0.173722, 0.320411, -0.42092, -0.227411, 0.597728, -0.544967, -0.288773, 0.119323, -0.367016, -0.235995, -0.30004, 0.007099, 0.191024, -0.55598, 0.10506, 0.086116, 0.141824, 0.142526, 0.146071, 0.063872, 0.063835, 0.116479, 0.115115, 0.11418, 0.159956, 0.085128, 0.070726, 0.051632, 0.382645]"
Cc1nc(C2CCCNC2)ncc1S(C)(=O)=O,"[-0.425913, 0.388717, -0.451547, 0.419792, -0.096835, -0.135023, -0.152567, 0.01728, -0.433124, -0.008826, -0.395617, 0.159561, -0.281176, 1.165708, -0.52877, -0.599508, -0.607794, 0.139517, 0.15036, 0.139615, 0.077474, 0.072778, 0.082177, 0.069758, 0.071685, 0.05991, 0.060976, 0.241233, 0.062772, 0.06741, 0.113928, 0.177707, 0.182752, 0.195588]"
O=C1OCC(C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@H]([C@@H](O)C)C)[C@@H](O)[C@H]2O)=C1,"[-0.540334, 0.605872, -0.311438, -0.012219, 0.169106, -0.239621, 0.144936, -0.300622, 0.034615, -0.070693, -0.209514, 0.096181, -0.332665, 0.060245, -0.033919, 0.284356, -0.592548, -0.417209, -0.347784, 0.157348, -0.57868, 0.122787, -0.547935, -0.353203, 0.105106, 0.106267, 0.103987, 0.119883, 0.043367, 0.080316, 0.050399, 0.074188, 0.09616, 0.091122, 0.074748, 0.071385, 0.071835, 0.018439, 0.38175, 0.117599, 0.117725, 0.115208, 0.110604, 0.10702, 0.102522, 0.038827, 0.396937, 0.06688, 0.376915, 0.173753]"
Cc1nn(Cc2ccccc2)c(C)c1C1NC(=O)C2CCCCN12,"[-0.374878, 0.21082, -0.404689, 0.105206, -0.085779, 0.077764, -0.138901, -0.091944, -0.100667, -0.094715, -0.150603, 0.147003, -0.382595, -0.238768, 0.258304, -0.452171, 0.530648, -0.582963, 0.003072, -0.160573, -0.113885, -0.139932, -0.01882, -0.281508, 0.114162, 0.130168, 0.124835, 0.092789, 0.11034, 0.108877, 0.105889, 0.101975, 0.104664, 0.104616, 0.129109, 0.135796, 0.125097, 0.028268, 0.327698, 0.072469, 0.074339, 0.091336, 0.069882, 0.068916, 0.070837, 0.076668, 0.048316, 0.06353]"
CNC(c1cncnc1)c1cccc(C(F)(F)F)c1,"[-0.175866, -0.407252, 0.077117, -0.04558, 0.092456, -0.370716, 0.247123, -0.366385, 0.099242, 0.061844, -0.120205, -0.073893, -0.092218, -0.121774, 0.761173, -0.259259, -0.252227, -0.251289, -0.135028, 0.100659, 0.102895, 0.066851, 0.24109, 0.073319, 0.097497, 0.0852, 0.10088, 0.106684, 0.114066, 0.119817, 0.123777]"
S(=O)(=O)(Nc1c([N+]([O-])=O)cc(C)cc1)c1ccc(C)cc1,"[1.182257, -0.549023, -0.559968, -0.527504, 0.270965, -0.052051, 0.587433, -0.399743, -0.405031, -0.184387, 0.141059, -0.372173, -0.089295, -0.205122, -0.140682, -0.058718, -0.153682, 0.195124, -0.384714, -0.152517, -0.065336, 0.298354, 0.130334, 0.122091, 0.120364, 0.120045, 0.120692, 0.136789, 0.119658, 0.123929, 0.124967, 0.125802, 0.131485, 0.124097, 0.124499]"
CC(Cn1ccnc1)n1cnnc1SCC(=O)O,"[-0.390743, 0.156769, -0.095056, 0.001565, -0.146452, -0.039271, -0.40859, 0.090263, -0.088226, 0.069849, -0.257216, -0.302736, 0.1807, -0.020642, -0.29899, 0.719426, -0.551902, -0.545953, 0.120944, 0.133109, 0.133154, 0.075544, 0.112217, 0.095382, 0.135492, 0.118112, 0.115382, 0.131385, 0.16107, 0.163025, 0.43239]"
Cc1ccc(Nc2nnc(C(C#N)NC(=O)CC(C)C)s2)cc1,"[-0.375269, 0.144367, -0.143757, -0.202292, 0.229013, -0.336951, 0.302099, -0.275691, -0.19951, 0.078929, 0.106564, 0.269295, -0.424626, -0.444929, 0.595658, -0.546438, -0.305827, 0.15038, -0.369054, -0.370524, -0.021827, -0.184488, -0.141767, 0.117931, 0.116887, 0.117036, 0.113328, 0.118983, 0.319499, 0.128539, 0.305778, 0.117846, 0.120494, 0.047747, 0.100798, 0.105544, 0.10214, 0.105819, 0.099403, 0.105381, 0.109876, 0.113616]"
CC(=O)c1nc2cccc(F)c2n1-c1ncccc1C#N,"[-0.463683, 0.485326, -0.443302, 0.191822, -0.406482, 0.173648, -0.170934, -0.069992, -0.224973, 0.227859, -0.142173, -0.010002, -0.118848, 0.300791, -0.353441, 0.140627, -0.139078, -0.028492, -0.058576, 0.282096, -0.407534, 0.162202, 0.150333, 0.154833, 0.131142, 0.1128, 0.149095, 0.099889, 0.137076, 0.137971]"
COc1cc(OC)c(OC)c2c1CCNC2C1CC1(C)C,"[-0.129821, -0.201102, 0.208896, -0.353111, 0.164763, -0.228646, -0.131719, 0.062212, -0.219353, -0.133117, -0.056409, -0.047225, -0.16307, 0.021767, -0.467952, 0.133882, -0.13088, -0.310187, 0.220541, -0.383825, -0.378624, 0.107205, 0.095795, 0.095371, 0.139176, 0.10113, 0.091156, 0.089066, 0.08966, 0.099163, 0.089168, 0.083254, 0.083131, 0.037885, 0.067323, 0.239416, 0.055612, 0.077713, 0.116161, 0.115276, 0.104312, 0.112382, 0.104678, 0.106132, 0.112116, 0.110697]"
CS(=O)(=O)N(C(=O)c1csnn1)c1cccc(O)c1,"[-0.531586, 1.258426, -0.564102, -0.559905, -0.388379, 0.534362, -0.491873, 0.041777, -0.19538, 0.198196, -0.167438, -0.101292, 0.18632, -0.194748, -0.032362, -0.248275, 0.348319, -0.498708, -0.289589, 0.185798, 0.184503, 0.206217, 0.193497, 0.125774, 0.11154, 0.133366, 0.402829, 0.152714]"
O=S1(=O)CCCc2csc(Br)c21,"[-0.611385, 1.128408, -0.605577, -0.301889, -0.103641, -0.161342, 0.109397, -0.250217, 0.137755, 0.006021, -0.004924, -0.208987, 0.163711, 0.144017, 0.089062, 0.099867, 0.103106, 0.093931, 0.172686]"
BrC1C(=O)c2c(cc(OC)c(OC)c2)CC1,"[-0.193133, -0.020439, 0.419429, -0.46113, -0.103582, 0.111323, -0.288096, 0.17819, -0.174069, -0.131747, 0.141955, -0.195348, -0.129707, -0.190256, -0.162802, -0.157597, 0.119173, 0.124413, 0.101635, 0.112984, 0.100516, 0.093927, 0.090614, 0.094726, 0.135197, 0.101308, 0.093872, 0.094639, 0.094005]"
N#Cc1ccc(Oc2ncccc2C(=O)O)cc1F,"[-0.440715, 0.291909, -0.093673, -0.0495, -0.214449, 0.314885, -0.220541, 0.423813, -0.405488, 0.145527, -0.181743, -0.005106, -0.217253, 0.667426, -0.544302, -0.558753, -0.322677, 0.311673, -0.135167, 0.130123, 0.153554, 0.095414, 0.129669, 0.127527, 0.425517, 0.172331]"
CCNc1nc2sccn2c1S(=O)(=O)N(C)CC,"[-0.355544, 0.089494, -0.381951, 0.352106, -0.498544, 0.237481, 0.091415, -0.244299, -0.012241, 0.028266, -0.303969, 1.098861, -0.572128, -0.566373, -0.279271, -0.207963, 0.033774, -0.351605, 0.115858, 0.109405, 0.111968, 0.067602, 0.051761, 0.288134, 0.174275, 0.146066, 0.102431, 0.118653, 0.094059, 0.056904, 0.081706, 0.106416, 0.10377, 0.113484]"
Cc1noc(C)c1C(C(=O)O)N1CCN(c2cnccn2)CC1,"[-0.378491, 0.248312, -0.3067, -0.083948, 0.268338, -0.403721, -0.204581, -0.013064, 0.633184, -0.565015, -0.506391, -0.201494, -0.059539, -0.047725, -0.166225, 0.285771, -0.047145, -0.274162, -0.021181, 0.062673, -0.377855, -0.039935, -0.044843, 0.12513, 0.131231, 0.133603, 0.138813, 0.15263, 0.144301, 0.06931, 0.427896, 0.081343, 0.089824, 0.090383, 0.068497, 0.099188, 0.094114, 0.093824, 0.09092, 0.071168, 0.078414, 0.063147]"
O=C(O)c1cn2c3c(cc(F)c(N4CCCC4)c3c1=O)SCC2,"[-0.560805, 0.672931, -0.578253, -0.289542, 0.062813, -0.029403, 0.103485, -0.009225, -0.238568, 0.202928, -0.127533, 0.057276, -0.170567, -0.028403, -0.140176, -0.150437, -0.014936, -0.14925, 0.421091, -0.466058, -0.071016, -0.170308, -0.021388, 0.420091, 0.121441, 0.15246, 0.071447, 0.05667, 0.069048, 0.067796, 0.075273, 0.067986, 0.064076, 0.079207, 0.135938, 0.115632, 0.09185, 0.10643]"
Nc1nc(N)c(C2CC(O)C(CO)O2)nc1Cl,"[-0.65083, 0.3729, -0.5051, 0.380518, -0.656898, 0.007798, 0.186202, -0.275493, 0.222579, -0.579588, 0.12474, 0.060436, -0.548274, -0.331902, -0.300763, 0.084721, -0.138361, 0.337721, 0.346242, 0.341045, 0.329264, 0.030996, 0.106461, 0.098423, 0.043811, 0.379548, 0.051805, 0.04331, 0.063936, 0.374751]"
CCCn1c(SCc2ccc(OC)c(F)c2)nc(O)cc1=O,"[-0.320821, -0.099154, -0.023424, -0.155601, 0.314907, -0.077813, -0.17057, 0.103936, -0.139922, -0.213843, 0.144783, -0.191531, -0.132174, 0.19578, -0.140244, -0.260717, -0.500295, 0.526186, -0.483442, -0.523023, 0.544677, -0.559591, 0.104294, 0.104469, 0.101674, 0.08188, 0.065539, 0.098426, 0.0777, 0.120545, 0.121281, 0.118309, 0.126911, 0.099596, 0.113596, 0.100153, 0.145773, 0.411674, 0.170073]"
CSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,"[-0.352341, 0.021335, 0.331954, -0.450849, 0.149446, -0.140109, -0.11747, 1.10316, -0.564677, -0.569955, -0.239211, -0.210999, -0.207646, -0.080893, -0.176757, 0.195304, -0.206564, 0.146431, 0.164789, 0.148548, 0.146737, 0.093283, 0.113812, 0.111856, 0.095872, 0.116539, 0.105915, 0.126599, 0.145892]"
Cc1c(I)cnc(N)c1C#N,"[-0.378188, 0.187088, -0.110205, -0.077365, 0.120484, -0.41455, 0.437754, -0.647338, -0.177978, 0.298276, -0.454887, 0.138958, 0.135956, 0.139005, 0.099928, 0.352468, 0.350594]"
O=C(O)C1=C(c2cnn(-c3ccccc3)c2)C=NC1,"[-0.567397, 0.644366, -0.532751, -0.140154, 0.055725, -0.049013, -0.005648, -0.297582, 0.148152, 0.151198, -0.16924, -0.075631, -0.110906, -0.071725, -0.186006, -0.107743, 0.073337, -0.326961, -0.048738, 0.424833, 0.127503, 0.121404, 0.112596, 0.105292, 0.10827, 0.120547, 0.137346, 0.108772, 0.12527, 0.124884]"
Cn1nc(C(F)(F)F)c(Cn2cnc3ccccc3c2=O)c1Cl,"[-0.255043, 0.192676, -0.285512, -0.093951, 0.769455, -0.250691, -0.251205, -0.238258, -0.086953, -0.027833, -0.144864, 0.214016, -0.434047, 0.227799, -0.162379, -0.063515, -0.102978, -0.077921, -0.131209, 0.469794, -0.538652, 0.081947, -0.017052, 0.128281, 0.129044, 0.150707, 0.124939, 0.102961, 0.101439, 0.127056, 0.111587, 0.112623, 0.117738]"
O=C(O)C1=C(O)N(c2ccc(Oc3ccccc3)cc2)C1,"[-0.631361, 0.659556, -0.553135, -0.385227, 0.42798, -0.427143, -0.19816, 0.179214, -0.172156, -0.189269, 0.240897, -0.253122, 0.264277, -0.218884, -0.070378, -0.13489, -0.075174, -0.214221, -0.199116, -0.170498, -0.026681, 0.414513, 0.432781, 0.12316, 0.137221, 0.124675, 0.107043, 0.104426, 0.106339, 0.133194, 0.130245, 0.123145, 0.106372, 0.104378]"
O=c1oc2c(ccc(OC/C=C/C3=CC(=O)C(C)(C)O3)c2)c(C)c1,"[-0.551793, 0.613483, -0.259235, 0.284145, -0.121684, -0.060626, -0.2627, 0.300436, -0.235391, 0.062879, -0.037833, -0.204878, 0.338105, -0.441904, 0.398187, -0.496988, 0.283864, -0.408107, -0.408691, -0.279167, -0.332417, 0.226816, -0.378293, -0.372805, 0.110036, 0.124126, 0.084524, 0.085158, 0.123475, 0.141743, 0.174043, 0.127658, 0.134662, 0.127569, 0.129039, 0.127207, 0.135045, 0.16276, 0.132841, 0.134043, 0.133908, 0.156761]"
N=C(N)[C@@H]1CC[C@H](Cn2ncc3c2CC[C@H](N)C3)CC1,"[-0.780594, 0.505978, -0.694969, -0.082001, -0.141993, -0.157007, 0.010971, -0.082385, 0.117071, -0.351782, -0.086684, -0.064792, 0.057731, -0.168654, -0.16813, 0.216618, -0.738737, -0.185684, -0.161436, -0.145516, 0.307533, 0.316203, 0.32545, 0.083297, 0.077009, 0.069947, 0.077777, 0.074828, 0.052776, 0.099248, 0.079578, 0.121537, 0.082143, 0.093117, 0.080503, 0.084514, 0.013803, 0.289292, 0.289171, 0.085087, 0.08873, 0.073902, 0.080838, 0.082857, 0.07285]"
Oc1cc(O)c(Br)c(O)c1Br,"[-0.467654, 0.334845, -0.397408, 0.335809, -0.474009, -0.189137, -0.068136, 0.290002, -0.451628, -0.190963, -0.069986, 0.389364, 0.15997, 0.410287, 0.388643]"
Nc1ncnc2c1c(I)nn2C1CCCC1,"[-0.630208, 0.493122, -0.512895, 0.2869, -0.474522, 0.283414, -0.253306, 0.105838, -0.032614, -0.294873, 0.061104, 0.121793, -0.178896, -0.111254, -0.110074, -0.180692, 0.351046, 0.322807, 0.079918, 0.070406, 0.082966, 0.084732, 0.068724, 0.064443, 0.068255, 0.064487, 0.083202, 0.086179]"
CNC(=O)C1CC(=O)c2c(cc(OC)cc2OC)C1,"[-0.17141, -0.385608, 0.537406, -0.590475, -0.076655, -0.270974, 0.469925, -0.502158, -0.245262, 0.160765, -0.345879, 0.320804, -0.198991, -0.133764, -0.390477, 0.295733, -0.167723, -0.137947, -0.187561, 0.092033, 0.094742, 0.114901, 0.304696, 0.079148, 0.120351, 0.116188, 0.125461, 0.111893, 0.10128, 0.099458, 0.14357, 0.100357, 0.114034, 0.099461, 0.1075, 0.095178]"
COc1ccccc1N1CCN(Cc2ccc(C=O)s2)CC1,"[-0.134844, -0.188767, 0.167184, -0.235471, -0.109616, -0.124026, -0.19699, 0.071452, -0.174197, -0.045542, -0.059008, -0.196569, -0.07028, 0.054072, -0.182671, -0.089755, -0.099535, 0.31717, -0.437811, 0.040587, -0.042808, -0.045368, 0.097485, 0.108194, 0.096302, 0.115481, 0.102601, 0.102173, 0.108832, 0.078787, 0.053077, 0.068266, 0.082, 0.078033, 0.097665, 0.135452, 0.133521, 0.046227, 0.063843, 0.066745, 0.086943, 0.061165]"
O=C1c2c(O)c(OC)c(C)cc2C(=O)c2c1c(O)ccc2,"[-0.44903, 0.425653, -0.164064, 0.236635, -0.436076, 0.0582, -0.232053, -0.133727, 0.108027, -0.365881, -0.167584, -0.037567, 0.399624, -0.454832, -0.022578, -0.20527, 0.344105, -0.485728, -0.201517, -0.048915, -0.126578, 0.39081, 0.098234, 0.095753, 0.112901, 0.122781, 0.13342, 0.129889, 0.124681, 0.381203, 0.138192, 0.115493, 0.115797]"
O=c1[nH]c2ccc(S(=O)(=O)N3CCCC3c3cccs3)cc2[nH]1,"[-0.61243, 0.670845, -0.437664, 0.168992, -0.175363, -0.08855, -0.112017, 1.108795, -0.580074, -0.57686, -0.333626, -0.008056, -0.139102, -0.165928, 0.113639, -0.018748, -0.170464, -0.115051, -0.198835, 0.055781, -0.180644, 0.153481, -0.423133, 0.363324, 0.137056, 0.105768, 0.062748, 0.088977, 0.080409, 0.082389, 0.090099, 0.085358, 0.078466, 0.123859, 0.121621, 0.148775, 0.146101, 0.350065]"
O=C(O)[C@H]1CN[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H]1O,"[-0.54481, 0.66135, -0.543813, -0.234028, 0.006566, -0.463237, 0.224988, -0.391963, 0.383662, -0.462448, 0.662684, -0.228084, -0.224195, -0.222872, 0.093747, -0.583836, 0.188516, -0.537371, 0.386423, 0.123754, 0.08482, 0.092939, 0.262248, 0.071398, 0.312797, 0.060504, 0.366864, 0.056373, 0.397022]"
NCC(c1coc2ccc(Br)cc12)C1CC1,"[-0.684056, 0.048789, -0.011931, -0.043233, -0.004631, -0.176681, 0.199959, -0.172248, -0.140552, 0.101429, -0.147528, -0.169839, -0.031661, -0.025678, -0.241375, -0.24007, 0.282508, 0.285727, 0.024849, 0.065912, 0.072513, 0.130175, 0.140657, 0.123753, 0.128169, 0.067521, 0.096842, 0.107556, 0.105913, 0.10721]"
Cc1noc(N)c1C(=O)Nc1ccc2c(c1)OCO2,"[-0.387734, 0.270483, -0.318095, -0.125272, 0.47331, -0.640287, -0.412332, 0.564498, -0.544134, -0.40567, 0.24388, -0.220769, -0.182756, 0.132979, 0.175863, -0.314358, -0.258308, 0.229355, -0.259026, 0.149217, 0.139712, 0.139196, 0.36069, 0.357573, 0.275499, 0.127567, 0.137468, 0.149225, 0.068631, 0.073596]"
CS(=O)(=O)N[C@@H]1N=CC=C(OC2CC2)C1=CO,"[-0.526846, 1.290367, -0.640584, -0.615997, -0.607296, 0.291814, -0.40695, 0.170374, -0.371847, 0.304308, -0.205933, 0.160424, -0.267929, -0.264146, -0.212437, 0.13666, -0.424741, 0.195287, 0.184907, 0.178625, 0.305952, 0.041783, 0.084645, 0.134955, 0.072659, 0.129184, 0.124467, 0.118859, 0.131955, 0.094569, 0.392911]"
CCC(CCN)c1ccc2c(c1)CCCS2(=O)=O,"[-0.328841, -0.100989, -0.014252, -0.199402, 0.083852, -0.703824, 0.106541, -0.145621, -0.074851, -0.165799, 0.115889, -0.212083, -0.183811, -0.100665, -0.298697, 1.113833, -0.612429, -0.610326, 0.100809, 0.105966, 0.095408, 0.068153, 0.070307, 0.058307, 0.074987, 0.076939, 0.056109, 0.052211, 0.284177, 0.271002, 0.114615, 0.120918, 0.116971, 0.098263, 0.099486, 0.084765, 0.095196, 0.146692, 0.140197]"
O=C1O[C@H]2[C@]3(CO)O[C@](O)([C@@H](C1=C)C2)C/C(C)=C\CC/C(C)=C\CC3,"[-0.535977, 0.571838, -0.292597, 0.120811, 0.197765, 0.024075, -0.527732, -0.359306, 0.477761, -0.585019, -0.10746, -0.023298, -0.254654, -0.217639, -0.299864, 0.128732, -0.382907, -0.176334, -0.117255, -0.15939, 0.131961, -0.37874, -0.204708, -0.101594, -0.209852, 0.075282, 0.0634, 0.07672, 0.364881, 0.382172, 0.101491, 0.14725, 0.147369, 0.113398, 0.107602, 0.103493, 0.107576, 0.107686, 0.116324, 0.112139, 0.092159, 0.073911, 0.083688, 0.079146, 0.073215, 0.11122, 0.113559, 0.109984, 0.094919, 0.068211, 0.074874, 0.086144, 0.093571]"
P(=O)(Oc1ccc(C(=O)C)cc1)(OCC)C(=O)OC,"[1.137853, -0.699792, -0.403615, 0.331638, -0.205938, -0.078781, -0.076415, 0.503119, -0.496149, -0.465602, -0.052152, -0.221593, -0.418614, 0.154003, -0.370932, 0.330372, -0.439932, -0.179316, -0.128971, 0.142136, 0.112096, 0.144091, 0.14382, 0.145114, 0.118962, 0.12737, 0.073931, 0.072552, 0.106592, 0.127235, 0.123372, 0.112816, 0.118403, 0.112328]"
CSc1ccc(C(=O)c2c(Cl)cc3n2CCC3C(=O)O)cc1,"[-0.348332, -0.076922, 0.064916, -0.137342, -0.10843, -0.030332, 0.397697, -0.484138, -0.094633, 0.082245, -0.07247, -0.320871, 0.159857, -0.004308, -0.014939, -0.156904, -0.152577, 0.673908, -0.549597, -0.542352, -0.107002, -0.143235, 0.131919, 0.135764, 0.156652, 0.117715, 0.113417, 0.159045, 0.089137, 0.091864, 0.101036, 0.097341, 0.12122, 0.423718, 0.114809, 0.112124]"
CC(C)(N)Cc1cc(Cl)cc(CC(C)(C)N)c1O,"[-0.40873, 0.393189, -0.424358, -0.741347, -0.233864, -0.001216, -0.206208, 0.136573, -0.160654, -0.210974, 0.037141, -0.225159, 0.392693, -0.40541, -0.422442, -0.744749, 0.19824, -0.468868, 0.110233, 0.123071, 0.109771, 0.112983, 0.114015, 0.113559, 0.283758, 0.285535, 0.080375, 0.108114, 0.125837, 0.127997, 0.09137, 0.098118, 0.111948, 0.11599, 0.11261, 0.107997, 0.10371, 0.113276, 0.282441, 0.287017, 0.376414]"
CCOC(=O)C(C)Sc1nnc(C(F)(F)F)n1-c1ccccc1,"[-0.373487, 0.128734, -0.297981, 0.591231, -0.511821, -0.062286, -0.354168, -0.040616, 0.210509, -0.270697, -0.215152, 0.026434, 0.742638, -0.221327, -0.241239, -0.243032, -0.077607, 0.150195, -0.155384, -0.070603, -0.08444, -0.072027, -0.154213, 0.122075, 0.118338, 0.117134, 0.067272, 0.072989, 0.118381, 0.131592, 0.127422, 0.121458, 0.131184, 0.112576, 0.109777, 0.113958, 0.132187]"
Clc1c(Cl)ccc(C2=CC(CO)COC2=O)c1,"[-0.099929, 0.098054, 0.088334, -0.105189, -0.132818, -0.130235, 0.098204, -0.115539, -0.074372, -0.053242, 0.094072, -0.545112, 0.044724, -0.292313, 0.581069, -0.516223, -0.175729, 0.131743, 0.118446, 0.116024, 0.095285, 0.049312, 0.053938, 0.37817, 0.066813, 0.089828, 0.136684]"
NC(=O)c1sc2c(c1N)C(c1ccccc1Cl)CC(=O)N2,"[-0.713053, 0.602848, -0.608333, -0.32912, -0.010035, 0.151086, -0.191147, 0.296496, -0.599099, 0.033544, 0.005838, -0.142079, -0.095886, -0.077209, -0.151377, 0.103122, -0.090082, -0.291329, 0.591146, -0.55829, -0.396651, 0.345246, 0.337775, 0.332446, 0.307006, 0.079501, 0.111802, 0.109089, 0.110572, 0.126929, 0.132568, 0.141872, 0.334802]"
Cc1nc(N)nc(N)c1C=CC1(c2ccc(C(F)(F)F)cc2)CC1,"[-0.392414, 0.337509, -0.58236, 0.612309, -0.7, -0.60988, 0.461037, -0.651877, -0.21894, -0.101099, -0.152921, 0.109619, 0.081497, -0.137113, -0.080182, -0.143445, 0.767659, -0.254505, -0.255106, -0.263268, -0.081318, -0.131819, -0.24492, -0.249596, 0.128368, 0.128537, 0.124415, 0.351239, 0.350872, 0.340181, 0.321777, 0.094834, 0.10342, 0.117744, 0.116422, 0.115427, 0.119193, 0.115618, 0.115573, 0.121018, 0.116492]"
Cc1c(-c2nccn2CC(N)=O)c(=O)n(-c2ccccc2)n1C,"[-0.394335, 0.246347, -0.28644, 0.269449, -0.432232, -0.058357, -0.12475, 0.014842, -0.171149, 0.623202, -0.714262, -0.557475, 0.456613, -0.518572, -0.154268, 0.174501, -0.188558, -0.082105, -0.120225, -0.081208, -0.175325, -0.021548, -0.246222, 0.138471, 0.144136, 0.141284, 0.115331, 0.133527, 0.119944, 0.124704, 0.354298, 0.349505, 0.115343, 0.107967, 0.104471, 0.10717, 0.126529, 0.125183, 0.122266, 0.111948]"
FC(F)(F)Cc1c(Br)ncnc1C(F)(F)F,"[-0.25781, 0.795885, -0.244466, -0.246372, -0.38355, 0.028422, 0.241094, -0.050545, -0.353322, 0.292402, -0.334679, 0.052733, 0.739402, -0.234377, -0.229344, -0.23943, 0.160495, 0.160179, 0.103285]"
Cc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1,"[-0.378544, 0.164024, -0.147484, -0.160402, 0.176616, -0.257837, 0.032052, 0.44136, -0.456891, -0.222636, -0.03486, 0.044083, -0.100874, -0.228863, 0.299174, -0.167777, -0.229374, -0.1069, 0.587552, -0.523658, -0.153546, -0.143156, 0.119258, 0.121953, 0.120134, 0.112687, 0.125271, 0.107911, 0.104713, 0.114528, 0.142994, 0.143641, 0.117521, 0.122494, 0.114834]"
Cn1c(Br)ccc1C1CC(=O)CCN1,"[-0.218119, -0.000526, 0.091307, -0.107881, -0.252845, -0.240383, 0.054944, 0.133865, -0.332117, 0.540113, -0.509489, -0.292555, 0.045813, -0.455852, 0.115157, 0.123754, 0.113237, 0.144769, 0.135745, 0.058053, 0.129073, 0.117594, 0.12002, 0.123144, 0.056521, 0.048783, 0.257877]"
S1c2c(cc(F)cc2)C2(OC(=O)NC2=O)CC1,"[-0.092384, 0.023447, 0.003012, -0.25395, 0.303327, -0.163003, -0.207683, -0.097965, 0.151721, -0.327413, 0.736961, -0.544371, -0.508495, 0.514853, -0.472708, -0.194009, -0.127228, 0.140021, 0.148517, 0.122733, 0.371609, 0.118572, 0.114253, 0.131506, 0.108676]"
Cc1c(Cl)ccc2c1NC(c1cccnc1)C1CC=CC21,"[-0.350186, -0.011374, 0.098901, -0.139985, -0.206507, -0.128018, -0.026799, 0.132904, -0.401314, 0.093616, 0.003929, -0.083475, -0.13869, 0.08286, -0.342409, 0.04215, -0.039452, -0.15715, -0.104168, -0.152943, -0.011374, 0.113797, 0.123375, 0.119226, 0.120692, 0.111595, 0.259063, 0.05252, 0.111603, 0.118491, 0.085224, 0.086555, 0.065413, 0.088825, 0.089115, 0.105382, 0.111314, 0.077294]"
CC(C)(N)Cn1c(=O)ccc2cc(Br)ccc12,"[-0.431942, 0.377703, -0.406739, -0.749817, -0.112732, -0.115496, 0.496511, -0.587926, -0.251882, -0.052939, 0.0202, -0.17122, 0.093694, -0.148044, -0.109808, -0.167398, 0.15342, 0.115783, 0.111777, 0.12261, 0.116916, 0.120713, 0.116243, 0.29596, 0.295052, 0.094823, 0.094169, 0.147043, 0.13071, 0.137342, 0.132878, 0.132397]"
Cc1ccc(C(=O)C(CN(C)C)=[N+]2CCOCC2)cc1,"[-0.390528, 0.214327, -0.150912, -0.054629, -0.074986, 0.333522, -0.38798, 0.169167, -0.130283, -0.102773, -0.231234, -0.231103, 0.092379, -0.105284, 0.040316, -0.282824, 0.04036, -0.102089, -0.086274, -0.150844, 0.132446, 0.138796, 0.131406, 0.127816, 0.12329, 0.127685, 0.099131, 0.093913, 0.117317, 0.104162, 0.116696, 0.094021, 0.105381, 0.116977, 0.12578, 0.071795, 0.10443, 0.10439, 0.065276, 0.132257, 0.125194, 0.10725, 0.126265]"
O=C(O)c1sc2ncccc2c1OCc1ccccc1,"[-0.534131, 0.674864, -0.547157, -0.254502, 0.052157, 0.165938, -0.354202, 0.119896, -0.1603, -0.028796, -0.084909, 0.230286, -0.240698, 0.011174, 0.051002, -0.138875, -0.089394, -0.096607, -0.084535, -0.136353, 0.42811, 0.089252, 0.125113, 0.117277, 0.085828, 0.07756, 0.108462, 0.101463, 0.10406, 0.102367, 0.105652]"
CCNC1CC2CCCC(C1)N2C(C1CC1)C1CC1,"[-0.352549, 0.076358, -0.487672, 0.173612, -0.224417, 0.140342, -0.195389, -0.107819, -0.192418, 0.132677, -0.240786, -0.281591, 0.088784, -0.052077, -0.233339, -0.226072, -0.041857, -0.244298, -0.237635, 0.107834, 0.102795, 0.105742, 0.04636, 0.030936, 0.23549, 0.034861, 0.075389, 0.079806, 0.041435, 0.069138, 0.076676, 0.059111, 0.067321, 0.075302, 0.065246, 0.043254, 0.07621, 0.074436, 0.029174, 0.068877, 0.107775, 0.104595, 0.102332, 0.107384, 0.084333, 0.107852, 0.107523, 0.106663, 0.112295]"
Cc1cc(C)c(C(=O)Nc2ccc(N(C)C)cc2)c(Cl)n1,"[-0.407951, 0.351641, -0.276117, 0.223273, -0.384813, -0.227069, 0.550534, -0.516641, -0.425291, 0.216893, -0.185282, -0.191483, 0.166466, -0.103012, -0.228587, -0.222203, -0.190864, -0.172824, 0.277921, -0.115734, -0.427027, 0.132196, 0.133666, 0.132151, 0.131071, 0.135532, 0.127812, 0.133469, 0.298569, 0.119227, 0.109137, 0.110518, 0.102197, 0.088344, 0.109011, 0.099543, 0.088488, 0.109833, 0.127405]"
Cc1ccccc1OCc1nc(C(C)(C)C(=O)O)cs1,"[-0.359244, 0.057019, -0.149841, -0.135837, -0.083281, -0.245336, 0.198282, -0.224565, 0.009655, 0.162674, -0.38588, 0.178079, 0.060124, -0.367812, -0.365657, 0.648573, -0.535948, -0.541396, -0.281772, 0.068979, 0.116013, 0.118425, 0.115845, 0.108283, 0.102582, 0.104698, 0.119705, 0.098733, 0.09214, 0.119248, 0.119376, 0.125501, 0.121465, 0.119808, 0.119567, 0.418565, 0.173231]"
CC(C(=O)O)=C(C)C(=O)NC[C@@H](CC(C)C)N(C)C,"[-0.351122, -0.064382, 0.634098, -0.555465, -0.54168, 0.039558, -0.366762, 0.523807, -0.543273, -0.424236, -0.027708, 0.091006, -0.218559, 0.138416, -0.367921, -0.365621, -0.139086, -0.229853, -0.229392, 0.118564, 0.121076, 0.125676, 0.417899, 0.11794, 0.138073, 0.135703, 0.287743, 0.089543, 0.082985, 0.028231, 0.077645, 0.080808, 0.039093, 0.100366, 0.099844, 0.103754, 0.099667, 0.090546, 0.096495, 0.099289, 0.076856, 0.097713, 0.106053, 0.091986, 0.074624]"
CCc1nn(-c2cc(Oc3ccc(C)cc3)ncn2)c(N)c1C(N)=O,"[-0.313685, -0.129232, 0.223451, -0.355392, -0.007295, 0.380006, -0.383924, 0.481162, -0.245756, 0.243084, -0.196079, -0.140625, 0.144558, -0.374743, -0.137315, -0.195308, -0.476227, 0.293371, -0.446465, 0.388313, -0.616678, -0.393695, 0.63181, -0.720437, -0.611454, 0.10467, 0.105353, 0.104232, 0.094131, 0.095065, 0.166551, 0.133852, 0.111536, 0.117431, 0.118176, 0.117632, 0.110281, 0.136795, 0.087863, 0.352063, 0.3223, 0.324703, 0.355922]"
O=c1c2c(oc(-c3ccccc3)c1Cn1cnnc1)cc(OC)cc2,"[-0.505015, 0.399853, -0.170708, 0.269649, -0.177587, 0.230211, 0.007577, -0.128885, -0.08767, -0.085845, -0.08216, -0.107895, -0.204655, -0.029224, -0.004575, 0.065404, -0.281724, -0.279668, 0.059824, -0.329254, 0.301026, -0.199799, -0.136376, -0.249945, -0.03481, 0.114583, 0.107549, 0.109187, 0.113703, 0.116225, 0.107827, 0.102489, 0.123184, 0.134186, 0.163894, 0.101932, 0.102235, 0.114371, 0.129039, 0.121848]"
O=C1C(=C)[C@H]2[C@@H](O)[C@]13[C@H]([C@@]1(C)[C@H](C(=O)C3)C(C)(C)CCC1)[C@@H](O)C2,"[-0.442102, 0.389579, -0.015551, -0.267547, -0.074965, 0.173871, -0.538387, -0.036487, -0.11912, 0.158214, -0.387953, -0.198245, 0.497255, -0.463891, -0.312869, 0.228297, -0.390527, -0.397514, -0.180769, -0.123253, -0.174644, 0.23212, -0.557949, -0.223157, 0.142339, 0.146887, 0.085036, 0.067011, 0.371951, 0.076456, 0.114863, 0.109511, 0.118513, 0.100767, 0.120654, 0.123583, 0.097069, 0.115961, 0.105931, 0.10421, 0.112252, 0.100731, 0.073146, 0.072465, 0.070761, 0.065868, 0.074944, 0.080498, 0.023629, 0.37146, 0.091277, 0.087822]"
O=C(NCCCn1cncc1)C(=O)c1ccccc1,"[-0.517037, 0.445221, -0.397826, 0.034862, -0.185963, -0.034176, 0.021986, 0.069155, -0.419389, -0.050821, -0.14212, 0.325676, -0.431363, -0.023336, -0.098693, -0.101241, -0.060445, -0.099839, -0.087807, 0.309034, 0.073476, 0.08232, 0.091467, 0.092916, 0.092824, 0.089841, 0.115929, 0.116651, 0.1327, 0.11936, 0.111384, 0.104729, 0.111268, 0.109259]"
Cc1ccc(S(=O)(=O)n2cnc(Cl)n2)cc1,"[-0.38648, 0.203346, -0.152876, -0.060671, -0.132419, 1.120631, -0.510235, -0.543519, -0.067544, 0.170766, -0.430285, 0.358043, -0.054366, -0.341261, -0.051989, -0.149413, 0.127411, 0.126222, 0.133482, 0.125798, 0.127895, 0.140076, 0.120131, 0.127258]"
NCCCn1c(N2CCNCC2)nc2cccnc12,"[-0.709188, 0.080783, -0.197724, -0.008458, -0.13332, 0.385784, -0.238008, -0.048523, -0.010624, -0.441434, -0.00757, -0.045753, -0.489275, 0.112176, -0.110115, -0.172934, 0.080672, -0.394742, 0.223402, 0.283206, 0.288691, 0.058891, 0.056373, 0.085507, 0.078656, 0.079731, 0.0867, 0.081612, 0.068974, 0.069854, 0.057158, 0.228308, 0.06094, 0.074175, 0.081659, 0.059969, 0.125107, 0.114755, 0.084584]"
O=S(=O)(NCc1ccccc1)N1CCCC1C(F)(F)F,"[-0.584302, 1.227072, -0.57774, -0.531591, 0.004079, 0.078841, -0.143432, -0.09155, -0.10181, -0.091621, -0.150174, -0.319668, -0.005645, -0.135444, -0.158978, -0.042414, 0.719823, -0.260121, -0.234559, -0.250442, 0.312414, 0.080941, 0.071354, 0.112234, 0.106339, 0.104143, 0.105863, 0.112134, 0.068313, 0.086815, 0.083699, 0.088805, 0.098783, 0.100498, 0.117336]"
O=C(N1c2c(cccc2)C(=O)/C1=C1\c2c(cccc2)NC1=O)C,"[-0.491663, 0.648039, -0.227926, 0.180805, -0.134538, -0.051924, -0.135751, -0.039939, -0.194708, 0.376825, -0.409515, 0.086336, -0.120732, -0.02747, 0.205375, -0.215013, -0.061933, -0.141629, -0.09833, -0.423087, 0.530192, -0.497124, -0.503521, 0.117176, 0.112116, 0.112252, 0.124408, 0.126382, 0.102775, 0.106797, 0.11757, 0.338009, 0.151311, 0.158763, 0.17967]"
CS(=O)(=O)Nc1cc(Cl)c(OC2CC2)cn1,"[-0.537842, 1.281956, -0.592318, -0.580915, -0.580883, 0.403169, -0.278674, 0.105153, -0.080993, 0.127049, -0.242485, 0.163986, -0.2592, -0.278432, 0.001382, -0.401032, 0.191615, 0.196855, 0.192604, 0.339897, 0.144199, 0.07064, 0.1195, 0.133354, 0.121705, 0.132817, 0.10689]"
CC(C)(C)NC[C@@H](O)COc1cccc2c1[C@@H]1CCCCC[C@]21O,"[-0.398406, 0.376079, -0.400655, -0.421821, -0.483912, -0.05731, 0.19083, -0.559364, -0.014942, -0.234303, 0.223105, -0.218954, -0.081922, -0.155964, 0.002378, -0.122551, -0.086113, -0.140593, -0.115134, -0.130167, -0.111876, -0.215008, 0.298702, -0.580264, 0.112365, 0.105377, 0.111628, 0.110709, 0.111535, 0.109432, 0.110587, 0.113092, 0.107433, 0.237117, 0.079706, 0.06311, 0.053665, 0.373494, 0.069025, 0.078628, 0.125682, 0.099856, 0.110062, 0.075538, 0.068023, 0.070944, 0.065464, 0.066302, 0.064289, 0.066137, 0.066976, 0.069653, 0.09063, 0.080056, 0.371652]"
O(c1cc2c(cc1)C1(C)C(C3(OCCO3)CCC1)CC2)C,"[-0.224114, 0.25924, -0.287754, 0.086718, -0.031923, -0.102484, -0.261482, 0.149896, -0.390222, -0.140861, 0.434205, -0.340654, 0.042405, 0.038734, -0.355069, -0.243346, -0.109257, -0.175037, -0.146727, -0.158348, -0.128329, 0.125363, 0.099792, 0.116624, 0.110493, 0.10754, 0.10077, 0.079345, 0.068485, 0.054134, 0.055016, 0.071232, 0.097944, 0.09742, 0.069481, 0.072975, 0.069059, 0.077936, 0.075379, 0.079498, 0.084133, 0.079851, 0.106258, 0.092355, 0.093326]"
Cc1ccc(NC(=O)CC2Sc3nnc(C)n3NC2=O)cc1,"[-0.373114, 0.141249, -0.145712, -0.194646, 0.234454, -0.421815, 0.570668, -0.521278, -0.285916, -0.092082, -0.015217, 0.14434, -0.286267, -0.317451, 0.292457, -0.410512, 0.037438, -0.314151, 0.524837, -0.503553, -0.206782, -0.148598, 0.115107, 0.116145, 0.115571, 0.111015, 0.12723, 0.313339, 0.143222, 0.125417, 0.131637, 0.142657, 0.16377, 0.140922, 0.317738, 0.11803, 0.109853]"
O(C[n+]1c(C=NO)n(C(C)(C)C)cc1)CCC#C,"[-0.268083, 0.132073, -0.022855, 0.217448, -0.06018, -0.065626, -0.33782, -0.035894, 0.356232, -0.421781, -0.422949, -0.421495, -0.057967, -0.05931, 0.065073, -0.125255, 0.030707, -0.398202, 0.082886, 0.100883, 0.131047, 0.403865, 0.14633, 0.134962, 0.124623, 0.14547, 0.121662, 0.136705, 0.132143, 0.149786, 0.133425, 0.157517, 0.162875, 0.061746, 0.077005, 0.117223, 0.121507, 0.254225]"
C=CC[C@]1(N)c2ccccc2C[C@@H]1N1CCCCC1,"[-0.351366, 0.001013, -0.219847, 0.240794, -0.721171, -0.022663, -0.121749, -0.117171, -0.106999, -0.157881, 0.083596, -0.236367, 0.049571, -0.232596, -0.018464, -0.147682, -0.118831, -0.140802, -0.020363, 0.133483, 0.124914, 0.078795, 0.087322, 0.08978, 0.281493, 0.29085, 0.093361, 0.101341, 0.099899, 0.10969, 0.095352, 0.092775, 0.055758, 0.048672, 0.064306, 0.067198, 0.074086, 0.061978, 0.063853, 0.073096, 0.073619, 0.053574, 0.04378]"
C=CCN1C(=N)[C@H](c2c(F)cccc2F)N=C1CC,"[-0.339966, -0.046557, -0.004723, -0.191997, 0.38205, -0.715447, 0.061038, -0.174322, 0.282781, -0.131423, -0.257889, -0.027245, -0.25371, 0.277598, -0.149264, -0.515939, 0.365536, -0.161385, -0.307033, 0.135371, 0.139901, 0.102523, 0.096608, 0.081194, 0.319101, 0.108524, 0.145585, 0.113829, 0.141057, 0.111896, 0.08874, 0.110335, 0.101997, 0.111236]"
CC(C)(C)OC(=O)CC1CC(CC#N)OC(C)(C)O1,"[-0.422195, 0.446833, -0.435377, -0.436344, -0.349042, 0.652002, -0.532032, -0.354045, 0.236079, -0.291356, 0.230319, -0.228361, 0.346776, -0.487988, -0.378106, 0.546153, -0.479911, -0.451119, -0.378512, 0.12167, 0.121182, 0.121271, 0.12158, 0.12499, 0.12735, 0.123168, 0.125427, 0.125137, 0.141208, 0.135301, 0.033314, 0.110329, 0.106319, 0.041279, 0.142844, 0.143365, 0.140319, 0.127291, 0.13804, 0.130747, 0.133081, 0.131015]"
COc1cc(Br)c(OC)c(C(=O)O)c1OC,"[-0.136168, -0.179398, 0.148125, -0.246915, 0.006213, -0.099744, 0.185437, -0.232746, -0.130155, -0.246311, 0.698131, -0.537336, -0.544868, 0.15752, -0.17481, -0.12951, 0.112449, 0.102235, 0.103417, 0.134996, 0.091188, 0.106973, 0.084718, 0.429007, 0.101316, 0.099071, 0.097167]"
CC(C)c1nnc2c3ccccc3nc(N3CCCC3)n12,"[-0.356419, 0.043142, -0.347205, 0.257204, -0.283148, -0.306337, 0.241476, -0.06166, -0.097622, -0.101682, -0.080111, -0.169478, 0.213714, -0.450996, 0.439706, -0.232117, -0.015426, -0.141502, -0.139957, -0.020226, -0.176426, 0.099946, 0.114119, 0.112783, 0.063768, 0.108936, 0.11127, 0.107937, 0.115535, 0.112106, 0.108787, 0.125126, 0.066687, 0.080572, 0.078298, 0.080038, 0.076468, 0.07274, 0.066744, 0.08321]"
CCOC(=O)c1c(Br)cccc1OC,"[-0.35968, 0.125682, -0.28965, 0.600642, -0.529244, -0.21314, 0.115558, -0.102725, -0.181579, -0.037282, -0.239722, 0.263817, -0.191258, -0.132082, 0.116062, 0.114901, 0.115332, 0.07182, 0.065607, 0.126318, 0.116628, 0.125926, 0.101037, 0.101762, 0.115271]"
Oc1ccc(CCNc2c(O)c3c4c(c2)=[N+](C)CCC=4C=N3)cc1,"[-0.507761, 0.326701, -0.215813, -0.133701, 0.063598, -0.197293, 0.02302, -0.251456, 0.238427, 0.234948, -0.408094, 0.026324, -0.132523, 0.24596, -0.376603, 0.03158, -0.239609, -0.028813, -0.175935, 0.086424, 0.070121, -0.361291, -0.126606, -0.254983, 0.410325, 0.132707, 0.111335, 0.099656, 0.098975, 0.08453, 0.084918, 0.303362, 0.431954, 0.131881, 0.12444, 0.135909, 0.127672, 0.087311, 0.101087, 0.111666, 0.122615, 0.12191, 0.111373, 0.129752]"
CC(C)C(NC1=NC(=O)C2C(=N1)N=CN2Cc1ccccc1)C(=O)O,"[-0.357856, 0.088725, -0.370634, -0.016984, -0.35668, 0.574526, -0.626194, 0.572841, -0.521488, -0.134406, 0.430521, -0.552851, -0.492026, 0.236391, -0.043046, -0.067621, 0.069429, -0.138766, -0.087434, -0.101495, -0.090952, -0.15916, 0.647163, -0.548082, -0.540219, 0.113908, 0.111974, 0.104881, 0.057671, 0.108918, 0.117914, 0.115288, 0.10615, 0.312107, 0.143979, 0.124444, 0.110859, 0.085023, 0.117137, 0.10796, 0.10624, 0.106141, 0.106186, 0.429517]"
Clc1c(-n2nnn(C3C4OC(OC4)C(=O)C3)c2=S)cccc1,"[-0.080399, 0.088054, 0.08719, 0.037602, -0.097571, -0.089449, 0.027154, 0.067805, 0.116774, -0.31632, 0.229372, -0.300078, -0.010285, 0.422914, -0.441225, -0.298834, 0.224246, -0.479978, -0.134749, -0.083373, -0.065012, -0.142574, 0.080933, 0.096927, 0.086595, 0.08614, 0.09551, 0.145597, 0.138373, 0.134019, 0.117721, 0.118616, 0.138304]"
O=C1c2ccccc2C(O)N1COc1cccc(F)c1,"[-0.522341, 0.495203, -0.080898, -0.07614, -0.099559, -0.071802, -0.117846, -0.019937, 0.309451, -0.559949, -0.298438, 0.168845, -0.266175, 0.304596, -0.277136, -0.026252, -0.281816, 0.327283, -0.166571, -0.355583, 0.120024, 0.110568, 0.110118, 0.120918, 0.071722, 0.388225, 0.075657, 0.084429, 0.123864, 0.108096, 0.139511, 0.161933]"
Cc1ccccc1-n1c(SC(C)C(N)=O)nnc1-c1ccncc1,"[-0.366597, 0.102159, -0.145915, -0.080746, -0.086067, -0.154861, 0.087348, -0.102851, 0.184799, -0.057157, -0.046355, -0.347563, 0.59383, -0.685351, -0.577358, -0.264709, -0.279414, 0.218174, 0.064157, -0.16527, 0.099072, -0.341093, 0.099294, -0.167942, 0.117132, 0.130509, 0.12503, 0.117328, 0.110391, 0.11049, 0.128578, 0.114396, 0.130572, 0.116663, 0.125494, 0.349839, 0.30257, 0.130864, 0.092904, 0.093971, 0.123685]"
Cc1c(CCC(=O)O)c(C)n2c(nc3ccccc23)c1C#N,"[-0.37862, 0.148851, -0.090926, -0.13226, -0.315692, 0.698191, -0.525507, -0.5713, 0.229228, -0.401377, -0.075594, 0.285029, -0.490439, 0.170218, -0.163805, -0.098037, -0.109576, -0.173532, 0.077462, -0.128999, 0.306693, -0.447643, 0.134067, 0.142795, 0.135534, 0.091493, 0.098496, 0.130108, 0.127305, 0.425841, 0.14811, 0.144919, 0.146093, 0.130813, 0.109607, 0.108368, 0.114088]"
NCc1cc(F)cc(I)n1,"[-0.666434, 0.006363, 0.288197, -0.311474, 0.364884, -0.146216, -0.301623, 0.24371, -0.09988, -0.402796, 0.278889, 0.285217, 0.059254, 0.083045, 0.152709, 0.166156]"
O=C1NC(=O)C(C2=CCCCC2)(CCC=C)C(=O)N1,"[-0.598494, 0.72853, -0.508193, 0.568079, -0.512116, -0.140505, 0.048609, -0.147951, -0.111753, -0.12376, -0.115038, -0.167113, -0.145387, -0.128859, -0.019731, -0.368996, 0.570436, -0.515824, -0.493158, 0.373076, 0.102031, 0.081741, 0.082621, 0.069652, 0.071091, 0.072698, 0.071942, 0.080166, 0.088842, 0.102373, 0.090312, 0.089456, 0.07652, 0.095916, 0.138544, 0.132555, 0.361686]"
Cc1ccc2c(c1C)CCNC2c1c[nH]c(=O)c(Cl)c1,"[-0.36834, 0.095798, -0.174251, -0.15272, -0.027348, 0.015351, 0.040256, -0.361964, -0.188895, 0.020035, -0.447548, 0.097126, -0.037476, 0.036098, -0.299871, 0.487125, -0.581249, -0.010481, -0.09879, -0.114217, 0.1148, 0.116435, 0.11547, 0.10394, 0.100997, 0.114727, 0.115744, 0.116534, 0.088583, 0.083034, 0.067955, 0.059674, 0.251076, 0.067302, 0.102345, 0.322971, 0.129774]"
O=C(O)c1onc(Br)c1-c1ccncc1,"[-0.477313, 0.620623, -0.518883, 0.02104, -0.032733, -0.202315, 0.137754, 0.007494, -0.049898, 0.120502, -0.185106, 0.102111, -0.339737, 0.101546, -0.16951, 0.427256, 0.120736, 0.090962, 0.093556, 0.131916]"
CC(C)(C)CCNC1C(=O)C(=O)C1Cc1ccc(C#N)cc1,"[-0.380607, 0.268772, -0.388878, -0.385122, -0.203264, 0.019516, -0.388373, 0.005026, 0.319157, -0.366896, 0.354345, -0.372214, -0.148373, -0.178098, 0.128086, -0.138033, -0.096224, 0.032842, 0.276739, -0.452693, -0.096665, -0.143983, 0.094013, 0.098838, 0.104879, 0.101873, 0.104731, 0.106657, 0.101884, 0.106462, 0.109809, 0.07116, 0.079022, 0.069612, 0.038352, 0.255301, 0.097449, 0.117308, 0.100951, 0.090579, 0.121345, 0.127327, 0.123049, 0.114339]"
[n+]1(C)c2n(cc1-c1ccc(C=NNC(=N)N)cc1)CCCC2,"[0.009121, -0.221807, 0.250438, 0.02463, -0.15763, 0.08382, 0.0208, -0.124683, -0.118867, 0.078443, -0.031216, -0.143976, -0.27817, 0.629776, -0.830698, -0.712452, -0.131929, -0.116491, -0.030122, -0.156384, -0.113165, -0.221247, 0.133494, 0.137679, 0.134923, 0.174401, 0.118616, 0.113143, 0.100296, 0.284104, 0.331352, 0.350722, 0.331069, 0.120184, 0.112575, 0.107833, 0.098236, 0.091285, 0.10916, 0.087714, 0.100858, 0.128473, 0.125692]"
COc1ccc(C(=CC(=O)O)C2CCNCC2)c(Cl)c1,"[-0.129537, -0.209093, 0.280499, -0.217571, -0.088778, -0.038966, 0.151018, -0.353136, 0.697398, -0.565768, -0.560997, -0.0194, -0.182202, 0.0236, -0.447882, 0.022667, -0.170103, 0.140717, -0.111676, -0.304877, 0.099271, 0.1117, 0.099715, 0.132812, 0.114632, 0.139337, 0.417785, 0.074901, 0.075453, 0.074437, 0.063299, 0.034203, 0.248108, 0.062428, 0.039659, 0.084526, 0.076033, 0.135788]"
Cn1cnc(CNC(=O)C(C)(c2ccccc2)c2ccccc2)n1,"[-0.253095, 0.19733, 0.075203, -0.461963, 0.294458, -0.032068, -0.403524, 0.521696, -0.532219, -0.004061, -0.371923, 0.052053, -0.134469, -0.088013, -0.110452, -0.096153, -0.142324, 0.070562, -0.132584, -0.102241, -0.108044, -0.103256, -0.146264, -0.396628, 0.139464, 0.123139, 0.122066, 0.13079, 0.113852, 0.093228, 0.284276, 0.123571, 0.108353, 0.127238, 0.11016, 0.103801, 0.104233, 0.103287, 0.10986, 0.111779, 0.101523, 0.097181, 0.102051, 0.098131]"
O=C1c2c3c(oc2[C@H](O)[C@@H](OC)[C@@H]1OC)c(O)ccc3,"[-0.45646, 0.401868, -0.210618, 0.024591, 0.077173, -0.140245, 0.179475, 0.122384, -0.532787, 0.072262, -0.267185, -0.12647, 0.002928, -0.242474, -0.134933, 0.243849, -0.474217, -0.255922, -0.073179, -0.160316, 0.095151, 0.366327, 0.078088, 0.106637, 0.088967, 0.082085, 0.077321, 0.107861, 0.092709, 0.093564, 0.403767, 0.131779, 0.108094, 0.117924]"
CCOC(=O)c1cc2[nH]c(=O)cc(C(F)F)n2n1,"[-0.366116, 0.124788, -0.277678, 0.556699, -0.518856, 0.068874, -0.356602, 0.298584, -0.400356, 0.581134, -0.55813, -0.309593, 0.10078, 0.405054, -0.20484, -0.198123, 0.089822, -0.305736, 0.118883, 0.117006, 0.115736, 0.070331, 0.069395, 0.174274, 0.36085, 0.177697, 0.066123]"
CCC(C)Sc1cnc(C(C)C)nc1C(=O)O,"[-0.326595, -0.111648, 0.083572, -0.355618, -0.150109, -0.052973, 0.124938, -0.380615, 0.404888, 0.034846, -0.351932, -0.35037, -0.410909, 0.131425, 0.629283, -0.51994, -0.521795, 0.105629, 0.090214, 0.101938, 0.079025, 0.07027, 0.068603, 0.121, 0.114795, 0.115279, 0.10199, 0.070389, 0.108625, 0.106156, 0.110903, 0.111092, 0.109443, 0.108149, 0.43005]"
O=C1N(CC#N)NC(=C)N1c1ccc(OCc2ccccc2)cc1,"[-0.525135, 0.563768, -0.132835, -0.073733, 0.314631, -0.444581, -0.345862, 0.352261, -0.567372, -0.23435, 0.167791, -0.143976, -0.198161, 0.262439, -0.235758, 0.024151, 0.066963, -0.156069, -0.091448, -0.105582, -0.093945, -0.13765, -0.232134, -0.132927, 0.129503, 0.146275, 0.290039, 0.174289, 0.16485, 0.130314, 0.137644, 0.079196, 0.074453, 0.109574, 0.102158, 0.103225, 0.103616, 0.108922, 0.125749, 0.119709]"
Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1N,"[-0.237563, 0.141452, -0.334904, -0.090988, 0.780403, -0.261835, -0.247457, -0.248854, -0.176994, 0.073211, -0.101717, -0.222068, 0.297816, -0.16821, -0.229319, -0.11022, 0.256639, -0.663002, 0.115894, 0.141563, 0.120966, 0.112778, 0.142368, 0.141834, 0.114553, 0.329934, 0.323719]"
O=C[C@H]1[C@H]2[C@]34OO[C@@](C)(O[C@H]3O[C@H](OCC)[C@H](C)[C@@H]4CC1)CC2,"[-0.432395, 0.358995, -0.093778, -0.080849, 0.107737, -0.155705, -0.210182, 0.467552, -0.445416, -0.377804, 0.305004, -0.358876, 0.31555, -0.299411, 0.118233, -0.363001, -0.041167, -0.344143, -0.058408, -0.146384, -0.149761, -0.25558, -0.145328, 0.037487, 0.079857, 0.077263, 0.137829, 0.145803, 0.138668, 0.04945, 0.006646, 0.049916, 0.045635, 0.113323, 0.108785, 0.108041, 0.066282, 0.107039, 0.106681, 0.102777, 0.075507, 0.08709, 0.085282, 0.088042, 0.080392, 0.105469, 0.108396, 0.083585, 0.089872]"
COc1ccc(C(=O)OCCC(C)(C)OC)cc1N,"[-0.133765, -0.194295, 0.165356, -0.225985, -0.117077, -0.085185, 0.573256, -0.548704, -0.285612, 0.08417, -0.24964, 0.379131, -0.434127, -0.435474, -0.306742, -0.125399, -0.211968, 0.191307, -0.646925, 0.110573, 0.100434, 0.098586, 0.12096, 0.113882, 0.065547, 0.065035, 0.09653, 0.095582, 0.122961, 0.123326, 0.117164, 0.117062, 0.12351, 0.12453, 0.078713, 0.095387, 0.079212, 0.12521, 0.322842, 0.310632]"
O=C(O)c1c[nH]c2[nH]c(N3CCC3)c(F)c(=O)c2c1=O,"[-0.544993, 0.678351, -0.587594, -0.27941, 0.119451, -0.290137, 0.364402, -0.367629, 0.204874, -0.169774, -0.023343, -0.169395, -0.02981, -0.036413, -0.109378, 0.353209, -0.501037, -0.300413, 0.437795, -0.477907, 0.427724, 0.125397, 0.325158, 0.324542, 0.084317, 0.088404, 0.097132, 0.099892, 0.079602, 0.076984]"
CCCCN(C)c1ccc2nc(CC(=O)O)cn2c1,"[-0.327818, -0.070527, -0.161404, -0.029841, -0.126806, -0.22109, 0.12352, -0.167827, -0.175554, 0.265556, -0.530002, 0.212983, -0.325295, 0.712236, -0.552016, -0.567705, -0.229535, 0.083887, -0.158556, 0.100327, 0.097315, 0.100037, 0.061833, 0.062492, 0.073419, 0.074866, 0.073241, 0.065601, 0.102937, 0.111047, 0.08732, 0.114164, 0.140572, 0.146006, 0.148369, 0.422936, 0.143063, 0.120249]"
CN(C)c1cc(OC2CC2)c(OC(C)(C)C)cn1,"[-0.220446, -0.103445, -0.217221, 0.328194, -0.371548, 0.216485, -0.217158, 0.160998, -0.270781, -0.278505, 0.061199, -0.310363, 0.432951, -0.437106, -0.421093, -0.438186, 0.018638, -0.422785, 0.100449, 0.101779, 0.088358, 0.101584, 0.111653, 0.090053, 0.139322, 0.081672, 0.116808, 0.127406, 0.127837, 0.119153, 0.132217, 0.121121, 0.114766, 0.120394, 0.118341, 0.114694, 0.115786, 0.123372, 0.125006, 0.098399]"
CCCCOC(=O)C1C(=O)CCc2nc3c(c(=O)n(C)c(=O)n3C)n21,"[-0.331106, -0.072768, -0.158873, 0.071499, -0.267977, 0.571022, -0.502164, -0.138245, 0.475533, -0.445737, -0.250541, -0.198655, 0.322671, -0.502395, 0.269273, -0.171178, 0.475192, -0.536676, -0.195798, -0.195046, 0.575308, -0.573381, -0.142733, -0.195576, -0.026499, 0.100902, 0.098961, 0.100958, 0.063692, 0.066701, 0.082344, 0.085279, 0.074506, 0.074437, 0.151775, 0.13926, 0.136107, 0.116491, 0.132017, 0.125896, 0.113991, 0.116756, 0.119231, 0.115361, 0.130184]"
CCc1nc2ccccc2c(=O)n1NCCc1ccccc1,"[-0.307118, -0.169104, 0.34096, -0.457756, 0.230485, -0.170056, -0.063602, -0.114648, -0.077546, -0.138439, 0.468066, -0.51845, -0.076914, -0.297775, -0.016273, -0.189957, 0.112922, -0.16522, -0.09214, -0.11074, -0.094778, -0.156204, 0.103363, 0.107195, 0.10662, 0.096744, 0.107628, 0.121336, 0.106114, 0.110897, 0.113987, 0.239981, 0.08201, 0.057049, 0.08982, 0.098287, 0.105963, 0.100309, 0.100594, 0.104119, 0.112271]"
O=C(O)C(Nc1ccccn1)(c1ccccc1)c1ccccc1,"[-0.492494, 0.605845, -0.508618, 0.049577, -0.446098, 0.388733, -0.228554, -0.02366, -0.188843, 0.111366, -0.422734, 0.027729, -0.156743, -0.08114, -0.09782, -0.086302, -0.112261, 0.019565, -0.133611, -0.087339, -0.097753, -0.084501, -0.121948, 0.396102, 0.277041, 0.115469, 0.109138, 0.112841, 0.08301, 0.104873, 0.109553, 0.107014, 0.109463, 0.113841, 0.113803, 0.107031, 0.105271, 0.103381, 0.099775]"
COC1(C)OC(C)(n2cnc3c(Cl)ncnc23)C(C)(O)C1(C)O,"[-0.115052, -0.297013, 0.397959, -0.451476, -0.370795, 0.351451, -0.437617, -0.157883, 0.186565, -0.408464, 0.001737, 0.275673, -0.08776, -0.425385, 0.26057, -0.408443, 0.290364, 0.226455, -0.39304, -0.543242, 0.19859, -0.415105, -0.537088, 0.091299, 0.104775, 0.089307, 0.146361, 0.135224, 0.138213, 0.140236, 0.139209, 0.132697, 0.127171, 0.088227, 0.134371, 0.131469, 0.126081, 0.360998, 0.129245, 0.130405, 0.12568, 0.38803]"
CC(O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1,"[-0.411555, 0.256372, -0.564529, 0.123404, -0.298901, 0.041884, -0.137483, -0.124662, -0.103732, -0.184663, 0.136379, -0.272409, 1.130176, -0.535038, -0.536008, -0.118243, -0.069967, -0.081417, -0.055439, -0.082342, -0.074381, 0.121328, 0.112788, 0.123046, 0.070173, 0.369996, 0.141904, 0.111203, 0.102997, 0.104145, 0.10672, 0.117032, 0.119643, 0.114205, 0.119606, 0.127768]"
CCc1cccc(S(=O)(=O)Nc2ncccc2C#N)c1,"[-0.320661, -0.12238, 0.119936, -0.120897, -0.079644, -0.088925, -0.11776, 1.193274, -0.548944, -0.548875, -0.552192, 0.404489, -0.385255, 0.146822, -0.190789, -0.032365, -0.107739, 0.290435, -0.447171, -0.138825, 0.102722, 0.106005, 0.105312, 0.084541, 0.082938, 0.116762, 0.117216, 0.125653, 0.324456, 0.095177, 0.129547, 0.129013, 0.128123]"
N#Cc1[nH]c(=O)n(Cc2ccccc2)c1NCc1ccccc1,"[-0.455546, 0.261175, -0.032282, -0.413969, 0.599447, -0.601512, -0.173539, -0.039562, 0.068418, -0.134575, -0.078339, -0.103533, -0.084463, -0.146145, 0.227805, -0.404069, -0.018365, 0.058265, -0.145856, -0.085759, -0.102345, -0.08673, -0.14163, 0.364809, 0.098125, 0.108771, 0.10832, 0.104497, 0.106351, 0.105431, 0.108007, 0.282323, 0.087774, 0.065605, 0.10613, 0.10422, 0.101396, 0.099708, 0.081642]"
Cc1nnc(-c2sc(C)nc2-c2ccccc2)o1,"[-0.43718, 0.44798, -0.336849, -0.270197, 0.344934, -0.166455, 0.028873, 0.279635, -0.395265, -0.401721, 0.187569, 0.03939, -0.113237, -0.096384, -0.095387, -0.097032, -0.124943, -0.245063, 0.160222, 0.156222, 0.158194, 0.152511, 0.143841, 0.14413, 0.106588, 0.108029, 0.104152, 0.105632, 0.111809]"
CC(C)N1CCC(N2CCCC(C3=NC(C4CC4)=NC(=O)C3)C2)CC1,"[-0.384919, 0.20469, -0.387911, -0.274649, -0.01676, -0.210268, 0.12909, -0.2487, -0.028807, -0.144684, -0.138236, -0.081042, 0.390327, -0.473166, 0.502074, -0.117967, -0.21943, -0.218136, -0.577301, 0.645469, -0.56338, -0.392245, -0.055944, -0.204275, -0.015576, 0.114413, 0.111175, 0.103823, 0.019229, 0.104577, 0.109956, 0.103681, 0.051025, 0.076019, 0.08779, 0.08622, 0.023176, 0.070256, 0.049573, 0.083112, 0.076763, 0.083556, 0.081752, 0.082732, 0.125606, 0.118428, 0.118963, 0.11856, 0.119984, 0.182119, 0.176852, 0.04621, 0.078116, 0.091763, 0.081017, 0.043537, 0.061762]"
COc1ccc(-n2ncc(C(=O)O)c2Cl)cc1,"[-0.134272, -0.208996, 0.268317, -0.222365, -0.13199, 0.103195, 0.093018, -0.288841, 0.020574, -0.243953, 0.676306, -0.577676, -0.543148, 0.161251, -0.02795, -0.125207, -0.196929, 0.099624, 0.097411, 0.113593, 0.126887, 0.123559, 0.134002, 0.421103, 0.127376, 0.135112]"
CCC1(CC)CN([C@@H]2C=C(C(=O)O)C[C@@H](N)[C@H]2NC(C)=O)C1,"[-0.326986, -0.125547, 0.116283, -0.12811, -0.324627, -0.10372, -0.227428, 0.058457, -0.108943, -0.052733, 0.646519, -0.560087, -0.551109, -0.200335, 0.16845, -0.704677, 0.068718, -0.446269, 0.633974, -0.469395, -0.618712, -0.109213, 0.103604, 0.102272, 0.101452, 0.069681, 0.070767, 0.074628, 0.069629, 0.10029, 0.101123, 0.10215, 0.077928, 0.072078, 0.042276, 0.115126, 0.420577, 0.098362, 0.110515, 0.031984, 0.289252, 0.282717, 0.06066, 0.295062, 0.146359, 0.152594, 0.135901, 0.064235, 0.07427]"
S1(=O)(=O)N(Cc2ccc(OC)cc2)C[C@H](O)C1=C,"[1.127397, -0.576898, -0.574238, -0.307089, -0.045868, 0.050848, -0.113243, -0.211413, 0.25999, -0.218959, -0.128845, -0.244038, -0.120241, -0.10094, 0.221182, -0.551837, -0.094153, -0.23601, 0.090591, 0.072636, 0.113661, 0.127889, 0.094121, 0.095883, 0.108902, 0.120552, 0.110553, 0.087004, 0.081243, 0.057333, 0.385122, 0.161324, 0.157543]"
CNS(=O)(=O)CC1=CC2C(CCN(C)C)=CN=C2C=C1,"[-0.147912, -0.514919, 1.199092, -0.596638, -0.578146, -0.356138, 0.09199, -0.123947, -0.086729, 0.050992, -0.18702, -0.019764, -0.133189, -0.225077, -0.234343, -0.04663, -0.395788, 0.247085, -0.175674, -0.110031, 0.104075, 0.085989, 0.107197, 0.305794, 0.153605, 0.154714, 0.108796, 0.140184, 0.089925, 0.087656, 0.047241, 0.071949, 0.090161, 0.071355, 0.094958, 0.072835, 0.098999, 0.094641, 0.114905, 0.132603, 0.115202]"
CCCc1ccc(Br)c2nnc(C(N)=O)c(N)c12,"[-0.336206, -0.064403, -0.175374, 0.096387, -0.137618, -0.110703, 0.053561, -0.122945, 0.122691, -0.222839, -0.133364, -0.116843, 0.581733, -0.695523, -0.582634, 0.292554, -0.58368, -0.090528, 0.103451, 0.103782, 0.099931, 0.072166, 0.065767, 0.090967, 0.088602, 0.121705, 0.128954, 0.328161, 0.363981, 0.340213, 0.318051]"
COC(=O)C1=C(C)NC(=O)C12C(C(=O)OC)=C(N)Oc1ccccc12,"[-0.128457, -0.25423, 0.58063, -0.546098, -0.318575, 0.344694, -0.404881, -0.431381, 0.545147, -0.513542, 0.045642, -0.401219, 0.576558, -0.543738, -0.258253, -0.123508, 0.503704, -0.651032, -0.233902, 0.226441, -0.19727, -0.078222, -0.114225, -0.108455, -0.038876, 0.097862, 0.103872, 0.098988, 0.146309, 0.144647, 0.131667, 0.3453, 0.100407, 0.104767, 0.101418, 0.355029, 0.338272, 0.132851, 0.107963, 0.104895, 0.108803]"
CC(C)N(C)C(=O)NC1CC(=O)N(C)C1c1ccc(F)cc1,"[-0.391444, 0.222764, -0.39021, -0.243954, -0.209441, 0.617398, -0.619965, -0.482837, 0.158736, -0.330746, 0.512418, -0.579707, -0.156656, -0.203039, 0.020128, 0.026957, -0.107016, -0.223033, 0.298792, -0.169735, -0.22581, -0.100054, 0.116583, 0.108158, 0.113396, 0.055801, 0.104274, 0.113215, 0.118127, 0.100662, 0.119207, 0.090964, 0.290055, 0.0789, 0.138968, 0.13406, 0.098509, 0.119023, 0.107564, 0.065076, 0.111409, 0.138445, 0.143686, 0.110375]"
CC1(C)CCCN1C(C)(CN)CCc1ccccc1,"[-0.407873, 0.314524, -0.409928, -0.191881, -0.136247, -0.022003, -0.300001, 0.228437, -0.401592, -0.003373, -0.671068, -0.199694, -0.173257, 0.114171, -0.158683, -0.096509, -0.118402, -0.095871, -0.158451, 0.112154, 0.111204, 0.110616, 0.106974, 0.109209, 0.104912, 0.084549, 0.081593, 0.077734, 0.068012, 0.046356, 0.042296, 0.112455, 0.113889, 0.103417, 0.056454, 0.067717, 0.272352, 0.279093, 0.070982, 0.07626, 0.085971, 0.080195, 0.107246, 0.100803, 0.10152, 0.101587, 0.102149]"
O=C(O)c1c(C(F)(F)F)nc2scc(-c3cccs3)n12,"[-0.516748, 0.61367, -0.526963, -0.054423, -0.028621, 0.771046, -0.238093, -0.25509, -0.250171, -0.390301, 0.226997, 0.130294, -0.262138, 0.16617, -0.062914, -0.089945, -0.110942, -0.185306, 0.066353, -0.028782, 0.426915, 0.185694, 0.129325, 0.126354, 0.157619]"
O=C1NN=C(c2ccccc2)/C1=C/N[C@@H](CO)C(=O)O,"[-0.587859, 0.50202, -0.268205, -0.295584, 0.131966, 0.04811, -0.132632, -0.092556, -0.105847, -0.089805, -0.128395, -0.266139, 0.151207, -0.285128, -0.024777, 0.067734, -0.523846, 0.638961, -0.53009, -0.531343, 0.318209, 0.103841, 0.106158, 0.104244, 0.105938, 0.108349, 0.096107, 0.307321, 0.114577, 0.061803, 0.094267, 0.372273, 0.429122]"
NC(C(=O)O)c1ccnn1-c1ccc(C(F)(F)F)cc1,"[-0.654024, 0.030135, 0.633298, -0.547516, -0.548521, 0.090745, -0.275984, 0.007437, -0.306919, 0.096366, 0.161844, -0.152993, -0.065039, -0.139477, 0.76077, -0.256533, -0.247219, -0.256488, -0.068454, -0.144589, 0.293225, 0.295627, 0.093963, 0.43261, 0.148402, 0.125513, 0.114345, 0.124622, 0.125245, 0.12961]"
O=C(NC1CC1)c1nc(CCS(=O)(=O)c2ccc(F)cc2)no1,"[-0.517714, 0.458133, -0.381382, 0.154659, -0.263106, -0.261043, 0.271565, -0.450772, 0.356195, -0.172057, -0.294998, 1.092357, -0.587872, -0.582999, -0.138558, -0.045119, -0.220019, 0.32326, -0.154947, -0.220174, -0.044877, -0.263417, -0.044762, 0.304423, 0.089125, 0.12369, 0.1248, 0.124802, 0.122606, 0.129593, 0.124689, 0.135178, 0.149831, 0.125634, 0.152229, 0.15249, 0.128557]"
ClC1(Cl)C2(n3c4c(nc3)cccc4)OCCC12,"[-0.110514, 0.114705, -0.092524, 0.274112, -0.133289, 0.105187, 0.14197, -0.430163, 0.160825, -0.150499, -0.118043, -0.097127, -0.178304, -0.302998, 0.07188, -0.154317, -0.162649, 0.122645, 0.124607, 0.1078, 0.104958, 0.117716, 0.07034, 0.063857, 0.097272, 0.10794, 0.144612]"
O=C1O[C@H]2[C@H](C1=C)[C@@H](O)[C@H]1[C@@](O)(C)CC[C@@H](OC(=O)C)[C@]1(C)C2,"[-0.512008, 0.569514, -0.310798, 0.192544, -0.159365, -0.023156, -0.275421, 0.219084, -0.523832, -0.178256, 0.384013, -0.595114, -0.43722, -0.201375, -0.193889, 0.142438, -0.306265, 0.683293, -0.554706, -0.49707, 0.130378, -0.380772, -0.248682, 0.056918, 0.107118, 0.148805, 0.14853, 0.025163, 0.366871, 0.076133, 0.372128, 0.124911, 0.11048, 0.11776, 0.093312, 0.0919, 0.095964, 0.089464, 0.052933, 0.161202, 0.158051, 0.149732, 0.110864, 0.111689, 0.107639, 0.094563, 0.104535]"
O1c2c(cc(CCN(O)C)c3c2C2C=CC(OC)=CC2C=C3)OC1,"[-0.23908, 0.090725, 0.164256, -0.273573, 0.071825, -0.189397, -0.055409, 0.008272, -0.485711, -0.262137, -0.016664, -0.054212, -0.002794, -0.101657, -0.204398, 0.246806, -0.215332, -0.127859, -0.342915, 0.05162, -0.133127, -0.151813, -0.253782, 0.221461, 0.14349, 0.087095, 0.084885, 0.082059, 0.059102, 0.364802, 0.109812, 0.104374, 0.094992, 0.074596, 0.102178, 0.12483, 0.093051, 0.106068, 0.093597, 0.115594, 0.061468, 0.103151, 0.100403, 0.075248, 0.074102]"
Cc1ccn2c(NC(=O)c3cc(F)ccc3Br)nnc2c1,"[-0.374743, 0.194775, -0.208821, 0.031509, -0.064375, 0.348023, -0.469284, 0.56214, -0.507624, -0.057199, -0.231397, 0.308785, -0.157675, -0.20289, -0.099009, 0.070688, -0.101124, -0.291812, -0.32102, 0.273339, -0.249619, 0.126327, 0.126489, 0.125981, 0.137, 0.110182, 0.325056, 0.160759, 0.153015, 0.132354, 0.150169]"
CN(C)C(CNc1nccn2nnnc12)c1cccs1,"[-0.231589, -0.159466, -0.232051, 0.059527, -0.033655, -0.332795, 0.320171, -0.384083, 0.051701, -0.128485, 0.187656, -0.196148, -0.092927, -0.304039, 0.122544, -0.00864, -0.163092, -0.121541, -0.196099, 0.039925, 0.104825, 0.092793, 0.078017, 0.103719, 0.086197, 0.094782, 0.055483, 0.095659, 0.085927, 0.30501, 0.12452, 0.152986, 0.135947, 0.130614, 0.156607]"
CC(C)=CCN1CCn2c(=S)[nH]c3ccc(Cl)c(c23)[C@H]1C,"[-0.373528, 0.208011, -0.38487, -0.244831, -0.013833, -0.227345, -0.046259, -0.032441, -0.082497, 0.349814, -0.603137, -0.328909, 0.146118, -0.163298, -0.165536, 0.098296, -0.106375, -0.079166, 0.056274, 0.143539, -0.390127, 0.114611, 0.117185, 0.117639, 0.114341, 0.116403, 0.113049, 0.09084, 0.065333, 0.043401, 0.074234, 0.072791, 0.092971, 0.102382, 0.344312, 0.135382, 0.123965, 0.061037, 0.119526, 0.105656, 0.115044]"
O=C(O)c1ccc([S+](O)Cc2cccc(Br)c2)cn1,"[-0.499102, 0.603337, -0.495298, 0.116982, -0.091002, -0.025873, -0.106974, 0.693462, -0.487423, -0.30373, 0.103487, -0.142634, -0.05193, -0.118013, 0.12624, -0.104254, -0.191974, 0.114365, -0.291269, 0.40787, 0.157066, 0.141864, 0.46241, 0.183709, 0.170633, 0.120059, 0.123332, 0.136176, 0.13275, 0.115734]"
COc1c(C)cc(C(C)(O)CN2CCCNCC2)c(C)c1C,"[-0.126768, -0.253353, 0.108399, 0.051189, -0.359906, -0.212901, -0.04916, 0.34136, -0.433715, -0.56043, -0.146439, -0.148369, -0.02204, -0.175153, 0.027798, -0.433862, -0.011737, -0.064, 0.069928, -0.353259, -0.004539, -0.357017, 0.089803, 0.091705, 0.102203, 0.114362, 0.116443, 0.121003, 0.108845, 0.117016, 0.119607, 0.121242, 0.323234, 0.080996, 0.081157, 0.071993, 0.047272, 0.070479, 0.068964, 0.06337, 0.029798, 0.249928, 0.072272, 0.043482, 0.053821, 0.078733, 0.100568, 0.1126, 0.11317, 0.114379, 0.117224, 0.118307]"
CCSCCn1c(N2CCN(C)CC2)nc2ccccc12,"[-0.321, -0.088854, -0.136933, -0.166387, 0.001676, -0.162361, 0.383621, -0.225752, -0.028975, -0.042619, -0.18546, -0.230023, -0.049524, -0.045905, -0.53535, 0.163364, -0.163777, -0.122156, -0.116717, -0.187662, 0.089137, 0.094422, 0.102662, 0.109118, 0.090408, 0.101048, 0.107382, 0.10249, 0.092296, 0.081963, 0.082547, 0.06845, 0.071775, 0.057555, 0.07145, 0.096493, 0.101907, 0.086155, 0.067176, 0.060799, 0.090067, 0.120197, 0.099833, 0.100847, 0.114624]"
CC(C)(C)OC(=O)N(Cc1ccco1)c1ccccn1,"[-0.438695, 0.458001, -0.440802, -0.422745, -0.355511, 0.693842, -0.571529, -0.278613, -0.080083, 0.186088, -0.253381, -0.203554, 0.01654, -0.141485, 0.346164, -0.224081, -0.023425, -0.169944, 0.105897, -0.383116, 0.123692, 0.130669, 0.123289, 0.123058, 0.12391, 0.129351, 0.122678, 0.122114, 0.120745, 0.111362, 0.109864, 0.152929, 0.14151, 0.114783, 0.117876, 0.109684, 0.116927, 0.085989]"
CCCn1nnc(N2CC(C(=O)OC)CC2=O)n1,"[-0.321607, -0.098166, -0.066651, 0.25316, -0.128107, -0.333175, 0.385967, -0.198569, -0.023815, -0.103256, 0.587312, -0.519367, -0.254027, -0.125697, -0.285209, 0.552479, -0.518972, -0.381559, 0.10394, 0.104218, 0.107874, 0.083316, 0.081379, 0.109436, 0.10406, 0.088969, 0.090543, 0.116274, 0.103589, 0.112659, 0.104692, 0.131616, 0.136691]"
COC(=O)C12CC3CNCC3C1CN(C(=O)OCc1ccccc1)C2,"[-0.125128, -0.24766, 0.563598, -0.524654, -0.023779, -0.203037, -0.006646, -0.020565, -0.451669, -0.028579, -0.046718, -0.055411, -0.044193, -0.227278, 0.657243, -0.597543, -0.30346, 0.038419, 0.069835, -0.138534, -0.096601, -0.104629, -0.094871, -0.149123, -0.069766, 0.103695, 0.110847, 0.105395, 0.095608, 0.092124, 0.064343, 0.05882, 0.054194, 0.244829, 0.071299, 0.055489, 0.066951, 0.075563, 0.069527, 0.099446, 0.081077, 0.087734, 0.09602, 0.102673, 0.103847, 0.104802, 0.109882, 0.094648, 0.081935]"
Fc1c(C2=NO[C@@H](C#N)C2)ccc(N2C(=O)O[C@@H](CNC(=O)C)C2)c1,"[-0.141764, 0.292506, -0.120297, 0.194587, -0.21499, -0.150872, 0.168577, 0.261059, -0.41596, -0.257923, -0.057852, -0.213124, 0.250875, -0.198068, 0.660118, -0.537349, -0.324555, 0.174416, -0.04777, -0.433234, 0.630389, -0.6009, -0.478255, -0.088719, -0.346465, 0.10776, 0.13252, 0.131975, 0.117056, 0.139571, 0.071469, 0.087454, 0.099532, 0.307523, 0.153935, 0.144974, 0.150642, 0.101259, 0.098326, 0.151573]"
CN1CCN(Cc2ccccc2Cl)C(C2=NCCO2)C1,"[-0.229575, -0.173287, -0.052041, -0.055715, -0.191978, -0.083995, 0.032824, -0.138222, -0.10618, -0.085911, -0.164215, 0.101623, -0.102348, -0.003426, 0.391623, -0.47678, -0.011258, 0.039458, -0.291683, -0.07531, 0.102313, 0.099883, 0.071534, 0.072694, 0.076906, 0.047471, 0.07681, 0.065395, 0.084753, 0.110034, 0.103868, 0.108868, 0.12339, 0.064108, 0.084255, 0.081283, 0.067572, 0.076919, 0.075515, 0.082829]"
CN1CC2(CCCN(c3nnc(C4CC4)o3)C2)OC1=O,"[-0.206398, -0.186126, -0.120078, 0.28129, -0.217448, -0.135116, -0.015553, -0.174715, 0.434544, -0.388716, -0.321275, 0.340669, -0.097723, -0.214483, -0.213494, -0.253182, -0.103221, -0.347863, 0.661273, -0.573901, 0.100225, 0.118813, 0.110127, 0.090552, 0.093594, 0.101883, 0.106447, 0.080148, 0.098614, 0.069601, 0.078055, 0.122464, 0.122049, 0.121505, 0.119592, 0.121713, 0.080813, 0.115322]"
CCC(C)C(=O)N1CCCC(C(=O)N(C)c2ncccc2C#N)C1,"[-0.329719, -0.091634, -0.055464, -0.344473, 0.481348, -0.553074, -0.186887, -0.033892, -0.148834, -0.138962, -0.119478, 0.50391, -0.510838, -0.184758, -0.210117, 0.317861, -0.372975, 0.119656, -0.155714, -0.042028, -0.063481, 0.299355, -0.434139, -0.041051, 0.09726, 0.103827, 0.101596, 0.069532, 0.074939, 0.066507, 0.109815, 0.113887, 0.098458, 0.080634, 0.076337, 0.079284, 0.088142, 0.086476, 0.079882, 0.088795, 0.121605, 0.118332, 0.10256, 0.097635, 0.128175, 0.135347, 0.080739, 0.095624]"
CCOC(=O)C1CCCN(C2=NC3(CCCCC3)C(C#N)C(=O)N2)C1,"[-0.364989, 0.123114, -0.296422, 0.592691, -0.537505, -0.137784, -0.134527, -0.146655, -0.015366, -0.241478, 0.473855, -0.536031, 0.271846, -0.193204, -0.123631, -0.120307, -0.123308, -0.195613, -0.218759, 0.334104, -0.448111, 0.588747, -0.517138, -0.4816, -0.038911, 0.117877, 0.114583, 0.115216, 0.063594, 0.065125, 0.100093, 0.084345, 0.083364, 0.080925, 0.088372, 0.059617, 0.081943, 0.090422, 0.082788, 0.06897, 0.073498, 0.069724, 0.066294, 0.071385, 0.07317, 0.094701, 0.086326, 0.156746, 0.337661, 0.087646, 0.072599]"
COc1ccnc2sc(C(=O)c3ccccc3)c(N)c12,"[-0.133022, -0.180391, 0.299298, -0.315205, 0.144025, -0.387818, 0.189417, 0.000189, -0.276779, 0.407612, -0.497414, -0.007517, -0.126043, -0.09067, -0.099994, -0.091202, -0.122041, 0.322513, -0.594847, -0.198805, 0.105465, 0.106409, 0.116248, 0.13818, 0.095349, 0.114107, 0.104382, 0.104737, 0.106229, 0.1093, 0.327055, 0.331235]"
CCOC(=O)c1cc2c(nc1C)C=CC1N=C(C)C(C)=C21,"[-0.366115, 0.120141, -0.272638, 0.584027, -0.547276, -0.170418, -0.078611, -0.013441, 0.246083, -0.415421, 0.321742, -0.409363, -0.195117, -0.072679, 0.106421, -0.470185, 0.299882, -0.402305, 0.022509, -0.347647, -0.049867, 0.117232, 0.116716, 0.11614, 0.068579, 0.068198, 0.118778, 0.130619, 0.131667, 0.123774, 0.125793, 0.117988, 0.105267, 0.136764, 0.13371, 0.135526, 0.125036, 0.118752, 0.119739]"
CN(CCO)COc1ccccc1C(=O)N1CCC(N)CC1,"[-0.226482, -0.165004, -0.097564, 0.097103, -0.557879, 0.136249, -0.31742, 0.247524, -0.200045, -0.071143, -0.12698, -0.09227, -0.144663, 0.478912, -0.552126, -0.171159, -0.013362, -0.200161, 0.22134, -0.737975, -0.200466, -0.019684, 0.074353, 0.107222, 0.104906, 0.081557, 0.07417, 0.072073, 0.043205, 0.353078, 0.070715, 0.051707, 0.125984, 0.104297, 0.106702, 0.110916, 0.088968, 0.067949, 0.080192, 0.090199, 0.011973, 0.288134, 0.29089, 0.096628, 0.081817, 0.070183, 0.065436]"
Cc1nnc(C2CN(C)CCN2)n1-c1ccccc1,"[-0.416048, 0.328471, -0.339478, -0.303368, 0.220402, 0.074154, -0.086777, -0.161849, -0.226221, -0.061065, -0.006161, -0.443876, -0.14858, 0.17858, -0.165614, -0.075993, -0.101513, -0.076348, -0.165148, 0.138709, 0.137314, 0.153757, 0.062809, 0.049897, 0.07407, 0.097266, 0.103054, 0.072357, 0.076913, 0.039572, 0.076281, 0.057636, 0.250296, 0.130681, 0.111944, 0.110574, 0.111998, 0.121304]"
Cc1ccc2c(c1)NC1(CC(C)(C)NC(C)(C)C1)C(=O)N2,"[-0.368309, 0.157583, -0.192402, -0.187377, 0.123587, 0.15475, -0.269478, -0.451123, 0.170375, -0.24884, 0.357112, -0.428766, -0.413456, -0.520168, 0.356885, -0.427235, -0.409687, -0.269549, 0.504827, -0.525454, -0.406785, 0.114889, 0.114067, 0.114075, 0.105421, 0.122007, 0.125963, 0.289024, 0.103783, 0.096329, 0.110404, 0.101335, 0.119008, 0.112343, 0.103101, 0.113274, 0.25033, 0.116255, 0.111236, 0.111838, 0.113121, 0.104359, 0.113417, 0.096246, 0.100058, 0.331628]"
CCC(=O)OC1=C(C(=O)OC)N(CC)S(=O)(=O)c2ccccc21,"[-0.304648, -0.232919, 0.62517, -0.503723, -0.302869, 0.070271, -0.023306, 0.571651, -0.492547, -0.228608, -0.131532, -0.229458, 0.03956, -0.362004, 1.136563, -0.556851, -0.568906, -0.144493, -0.070767, -0.100186, -0.05711, -0.114562, 0.049698, 0.108185, 0.10578, 0.109777, 0.120258, 0.126866, 0.113814, 0.111022, 0.118282, 0.095102, 0.09464, 0.109894, 0.122478, 0.119482, 0.127252, 0.119459, 0.115421, 0.113863]"
Cc1cccc(S(=O)(=O)Cc2csc(Br)c2)c1,"[-0.381555, 0.173144, -0.136846, -0.083074, -0.098348, -0.102574, 1.080153, -0.591657, -0.588259, -0.3318, 0.129582, -0.228615, 0.108439, 0.007441, -0.054563, -0.21389, -0.15165, 0.122728, 0.126172, 0.12327, 0.116324, 0.114369, 0.120659, 0.151188, 0.149303, 0.166011, 0.150642, 0.123408]"
O=C(OCCC[N+]1(C)C(C)CCCC1)c1ccccc1,"[-0.524718, 0.570017, -0.291164, 0.077667, -0.193223, -0.064486, 0.144915, -0.26837, 0.14208, -0.398973, -0.187362, -0.125032, -0.147718, -0.061524, -0.075841, -0.079745, -0.096171, -0.061906, -0.096984, -0.093404, 0.079886, 0.078757, 0.10116, 0.101882, 0.106975, 0.102816, 0.144705, 0.144549, 0.146969, 0.074457, 0.128717, 0.127439, 0.147172, 0.090728, 0.1095, 0.074572, 0.098207, 0.087478, 0.109667, 0.107986, 0.109313, 0.114429, 0.114854, 0.109001, 0.112464, 0.108258]"
CC(C)(C)OCc1c(F)ccc(C(C)(C)N)c1F,"[-0.43375, 0.416584, -0.434841, -0.415412, -0.330154, 0.067669, -0.174327, 0.276825, -0.144523, -0.26047, -0.076676, -0.109692, 0.380832, -0.425804, -0.402289, -0.729818, 0.22094, -0.135257, 0.121189, 0.113594, 0.123987, 0.122484, 0.124079, 0.111705, 0.119852, 0.116279, 0.113253, 0.062787, 0.064826, 0.138581, 0.10371, 0.112123, 0.110943, 0.111905, 0.116675, 0.115744, 0.118686, 0.292368, 0.295394]"
O=C1N=C(N)C=CC1Cc1cc(OC)c(O)c(OC)c1,"[-0.55131, 0.572103, -0.619037, 0.524451, -0.6359, -0.273112, 0.003296, -0.112231, -0.171105, 0.124015, -0.320248, 0.151471, -0.213312, -0.122039, 0.072513, -0.460904, 0.169157, -0.198795, -0.11881, -0.30529, 0.350299, 0.354824, 0.13821, 0.102367, 0.111375, 0.101438, 0.095395, 0.125393, 0.10946, 0.099771, 0.100974, 0.385815, 0.096457, 0.089205, 0.096997, 0.127106]"
CCOc1cccc2c1C=CC1(CCN(C(C)C(=O)O)C1)O2,"[-0.365338, 0.118611, -0.236325, 0.241973, -0.30095, -0.043155, -0.274115, 0.266896, -0.14718, -0.099527, -0.213328, 0.310684, -0.242767, -0.032456, -0.214274, 0.010595, -0.378277, 0.633041, -0.505142, -0.567495, -0.122678, -0.26832, 0.114344, 0.115407, 0.11559, 0.058697, 0.058762, 0.115215, 0.106872, 0.129324, 0.110844, 0.116526, 0.090468, 0.11098, 0.082375, 0.071951, 0.056373, 0.119795, 0.133244, 0.123676, 0.416377, 0.091217, 0.091492]"
O=S1(=O)N=C(c2ccccc2)N=C(c2ccccc2)O1,"[-0.519734, 1.338924, -0.520586, -0.582231, 0.485745, -0.014813, -0.089738, -0.102654, -0.067154, -0.096531, -0.088262, -0.536046, 0.513083, -0.03884, -0.084532, -0.098128, -0.063294, -0.096431, -0.089804, -0.38274, 0.10945, 0.112447, 0.109556, 0.109203, 0.115856, 0.115543, 0.114988, 0.111037, 0.114973, 0.120711]"
O=c1n([C@H]2O[C@H](CO)C(CO)=C2)cc(C)c(=O)[nH]1,"[-0.591744, 0.6452, -0.194438, 0.299871, -0.346133, 0.122482, 0.058592, -0.547424, 0.014979, 0.08591, -0.539284, -0.279938, 0.024286, -0.080991, -0.341932, 0.541898, -0.542443, -0.48352, 0.071499, 0.054031, 0.066461, 0.074081, 0.384135, 0.069229, 0.086372, 0.371553, 0.152247, 0.11408, 0.121608, 0.121233, 0.121394, 0.346703]"
CN1CCN(C2=Nc3ccccc3Oc3c2csc3Cl)CC1,"[-0.233025, -0.185247, -0.052293, -0.058069, -0.151088, 0.32805, -0.447552, 0.135713, -0.161871, -0.10662, -0.099924, -0.191227, 0.164917, -0.22714, 0.156545, -0.099641, -0.188361, 0.117843, -0.066798, -0.027807, -0.046721, -0.045054, 0.071916, 0.102333, 0.098078, 0.08757, 0.068202, 0.088425, 0.061134, 0.120203, 0.103155, 0.106396, 0.125373, 0.164321, 0.086539, 0.07186, 0.056188, 0.073678]"
C=CCn1c(=O)nc(N)c2c3c(sc12)COC(C)(C)C3,"[-0.331319, -0.064226, -0.016695, -0.161923, 0.648816, -0.638776, -0.650773, 0.506994, -0.613655, -0.223716, 0.056375, -0.087465, 0.029436, 0.136264, 0.051629, -0.329924, 0.384643, -0.423756, -0.436144, -0.255147, 0.140611, 0.144286, 0.108014, 0.114269, 0.094906, 0.336306, 0.35987, 0.066484, 0.092821, 0.119768, 0.125082, 0.121593, 0.125548, 0.13225, 0.117609, 0.109825, 0.110118]"
O=C(C#Cc1ccc2c(c1)OCO2)N(CC(F)(F)F)C1CCC1,"[-0.546921, 0.54241, -0.232772, -0.011615, 0.100318, -0.12218, -0.197872, 0.17284, 0.158479, -0.22568, -0.247533, 0.224657, -0.24327, -0.181281, -0.23715, 0.766413, -0.257079, -0.243861, -0.254065, 0.134559, -0.194501, -0.121164, -0.187779, 0.118051, 0.147169, 0.152302, 0.076753, 0.081785, 0.134681, 0.146667, 0.042046, 0.092438, 0.082272, 0.075526, 0.074795, 0.089843, 0.090722]"
CC1Oc2ccc(C#N)cc2C=C1C(=O)NC1CCNCC1,"[-0.406104, 0.237753, -0.249911, 0.261374, -0.207474, -0.080694, 0.010941, 0.276198, -0.466638, -0.129521, -0.018235, -0.134177, -0.105104, 0.525572, -0.555632, -0.444039, 0.18504, -0.215188, 0.01508, -0.460228, 0.031712, -0.208531, 0.122016, 0.123755, 0.132036, 0.066101, 0.141462, 0.128267, 0.132906, 0.128109, 0.284727, 0.059055, 0.08766, 0.082393, 0.0554, 0.068274, 0.247264, 0.041526, 0.050642, 0.09361, 0.092603]"
Nc1ncnc(C(F)(F)F)c1-c1ccccc1F,"[-0.630249, 0.449835, -0.461759, 0.285727, -0.400862, 0.052947, 0.746854, -0.235291, -0.243324, -0.246238, -0.119639, -0.063286, -0.10574, -0.116552, -0.059669, -0.225636, 0.257116, -0.151392, 0.353364, 0.335108, 0.087246, 0.121453, 0.112426, 0.113387, 0.144177]"
CCC1COC(C)CN1C(CC(=O)O)C(F)(F)F,"[-0.326321, -0.133546, 0.079567, 0.015307, -0.308889, 0.238924, -0.405825, -0.109159, -0.218571, -0.059805, -0.327278, 0.70542, -0.564523, -0.550915, 0.731228, -0.243606, -0.246106, -0.255602, 0.096417, 0.102245, 0.09797, 0.075977, 0.079982, 0.047698, 0.047414, 0.078554, 0.032557, 0.117465, 0.11289, 0.114106, 0.057202, 0.091096, 0.106654, 0.135789, 0.152067, 0.433615]"
CC(C)(C#N)N(C(=O)c1cc(Br)ccc1Cl)C1CC1,"[-0.412881, 0.310578, -0.414628, 0.253659, -0.443514, -0.246378, 0.481815, -0.509643, -0.062007, -0.140241, 0.113192, -0.125321, -0.112979, -0.127757, 0.123426, -0.090676, 0.092952, -0.241097, -0.243965, 0.136273, 0.138468, 0.14368, 0.132279, 0.135899, 0.140372, 0.138125, 0.132482, 0.136331, 0.061185, 0.127845, 0.122919, 0.12491, 0.124697]"
CN(C)c1ccc(C(C)(O)C(F)(F)F)cc1F,"[-0.224403, -0.139401, -0.226049, 0.054595, -0.142307, -0.135467, 0.021745, 0.183742, -0.423609, -0.547792, 0.704901, -0.236606, -0.24473, -0.234269, -0.252515, 0.227083, -0.143566, 0.096697, 0.105555, 0.081323, 0.104099, 0.104998, 0.082627, 0.122845, 0.110324, 0.138817, 0.135505, 0.140864, 0.396058, 0.138936]"
N#CCc1cnc2c(Br)cc(F)cn12,"[-0.460746, 0.328224, -0.20576, 0.070382, -0.046918, -0.425324, 0.228531, 0.049487, -0.053111, -0.245799, 0.267301, -0.137669, -0.147086, 0.01665, 0.167988, 0.145624, 0.134708, 0.167453, 0.146065]"
CCn1c(=NC(=O)c2ccn(C)n2)sc2c(OC)ccc(OC)c12,"[-0.350784, 0.029, -0.054293, 0.311587, -0.53636, 0.54418, -0.524514, 0.033607, -0.234131, -0.104289, 0.236047, -0.256985, -0.323381, 0.028282, -0.139246, 0.214048, -0.200679, -0.126562, -0.225161, -0.211813, 0.160664, -0.183739, -0.133462, 0.045048, 0.116083, 0.107957, 0.112136, 0.078797, 0.080276, 0.142141, 0.135236, 0.121109, 0.122226, 0.138431, 0.111698, 0.095923, 0.095798, 0.121381, 0.1212, 0.097016, 0.095897, 0.10963]"
Cc1cc(C)c(C)c(-c2nn(C)c(C)c2CN)c1C,"[-0.360128, 0.09493, -0.235458, 0.09367, -0.360801, 0.046383, -0.366386, -0.058276, 0.120264, -0.391293, 0.149953, -0.238872, 0.109928, -0.375169, -0.177699, 0.072232, -0.68499, 0.052138, -0.361892, 0.112385, 0.112292, 0.114172, 0.103876, 0.114094, 0.111996, 0.114472, 0.112453, 0.118127, 0.110034, 0.111288, 0.13159, 0.111641, 0.132234, 0.123651, 0.124207, 0.060335, 0.067706, 0.277671, 0.268327, 0.11597, 0.111424, 0.111522]"
O=C1N=C(N)C2C(Oc3c(ccc(O)c3)C2c2ccc(OC)cc2)N1,"[-0.604759, 0.7133, -0.624485, 0.512109, -0.616893, -0.211899, 0.335199, -0.279722, 0.240806, -0.095048, -0.077857, -0.289404, 0.346455, -0.507028, -0.34427, -0.034273, 0.03322, -0.10767, -0.233676, 0.258768, -0.213662, -0.132758, -0.208506, -0.129762, -0.537875, 0.349751, 0.315276, 0.121698, 0.03836, 0.106687, 0.127042, 0.408262, 0.159379, 0.075385, 0.114973, 0.124012, 0.097124, 0.096709, 0.110847, 0.128575, 0.108111, 0.327501]"
CCN(CC)c1ccc(NC(=O)S(=O)(=O)c2ccccc2)cc1,"[-0.363637, 0.025354, -0.162331, 0.018242, -0.358842, 0.183442, -0.203895, -0.16634, 0.204242, -0.365504, 0.367096, -0.464369, 0.952908, -0.576622, -0.538508, -0.094805, -0.079687, -0.093082, -0.062252, -0.090858, -0.068918, -0.173214, -0.199894, 0.109126, 0.109285, 0.110276, 0.071223, 0.061234, 0.065957, 0.069305, 0.107872, 0.107451, 0.11385, 0.116332, 0.127333, 0.320312, 0.123965, 0.116929, 0.111939, 0.117925, 0.117928, 0.12125, 0.11198]"
Nc1c(F)c(N2CCNCC2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,"[-0.617187, 0.223381, 0.036451, -0.128228, 0.115794, -0.139048, -0.054757, -0.01379, -0.442549, 0.006723, -0.043643, -0.354807, 0.177991, -0.237914, 0.414032, -0.512063, -0.291362, 0.669119, -0.562393, -0.577938, 0.068359, -0.019993, 0.078512, -0.241491, -0.24823, 0.326234, 0.332135, 0.073796, 0.060717, 0.067526, 0.082383, 0.247903, 0.062761, 0.052904, 0.060848, 0.089065, 0.108999, 0.41477, 0.11379, 0.084426, 0.124077, 0.132594, 0.131863, 0.128241]"
O=C1N(C)[C@H]2OCCC[C@]1([C@H](O)c1ccccc1)N(C)C2=O,"[-0.509313, 0.446935, -0.176427, -0.206163, 0.158556, -0.309443, 0.067812, -0.165461, -0.200015, 0.041537, 0.161169, -0.558669, 0.050772, -0.124413, -0.098505, -0.103863, -0.094292, -0.142091, -0.154834, -0.210846, 0.414498, -0.524048, 0.112707, 0.111431, 0.125239, 0.087564, 0.07548, 0.059874, 0.095981, 0.091697, 0.102609, 0.092254, 0.046702, 0.36994, 0.109968, 0.105115, 0.104241, 0.103904, 0.108876, 0.104877, 0.108059, 0.120589]"
Cc1cc(Cl)c(C(=O)Nc2c(N(C)C)nc[nH]c2=O)cc1C,"[-0.369022, 0.126671, -0.225404, 0.120068, -0.099876, -0.114047, 0.540476, -0.534751, -0.397702, -0.11747, 0.283909, -0.034932, -0.219938, -0.222772, -0.455667, 0.273208, -0.371328, 0.486831, -0.578887, -0.15601, 0.095366, -0.366758, 0.124048, 0.120768, 0.120299, 0.129528, 0.297143, 0.109266, 0.105973, 0.102158, 0.105561, 0.109827, 0.108742, 0.0993, 0.330972, 0.118399, 0.116528, 0.12086, 0.118662]"
O=C(O)C1CCC(=O)N(C2CCCC2)C1c1cccs1,"[-0.54531, 0.666373, -0.546535, -0.159999, -0.126488, -0.253261, 0.523545, -0.582346, -0.246972, 0.153223, -0.180097, -0.1228, -0.117429, -0.182989, 0.098144, -0.039165, -0.173724, -0.114631, -0.200387, 0.075861, 0.422469, 0.113047, 0.09512, 0.08868, 0.101897, 0.123559, 0.063089, 0.08208, 0.084114, 0.054512, 0.072481, 0.067258, 0.067779, 0.083363, 0.071672, 0.077874, 0.129514, 0.125281, 0.151198]"
Cc1cc2c(cc1C)N(C(C)(C)C(=O)O)CC(C)(C(C)C)N2,"[-0.35824, 0.086606, -0.278866, 0.149157, 0.09712, -0.25377, 0.072526, -0.354691, -0.19328, 0.184604, -0.401673, -0.402291, 0.617302, -0.534929, -0.528095, -0.109253, 0.250443, -0.409111, 0.050662, -0.358111, -0.352604, -0.454161, 0.10805, 0.108744, 0.113211, 0.115612, 0.100254, 0.106455, 0.112838, 0.107268, 0.126881, 0.121649, 0.125247, 0.124969, 0.121557, 0.125058, 0.419571, 0.069303, 0.077376, 0.118259, 0.11545, 0.116896, 0.05027, 0.108184, 0.103254, 0.105387, 0.108176, 0.10189, 0.107325, 0.26152]"
CCC1CCCN(CC(=O)Cc2ccccc2F)C1,"[-0.322632, -0.10866, 0.007822, -0.155051, -0.150713, -0.028876, -0.183227, -0.166749, 0.486555, -0.487485, -0.283965, 0.002494, -0.117164, -0.116398, -0.067451, -0.229562, 0.235282, -0.144349, -0.065798, 0.096584, 0.09712, 0.093677, 0.064978, 0.063878, 0.047738, 0.07367, 0.068515, 0.066908, 0.071646, 0.06954, 0.0609, 0.099756, 0.090351, 0.129145, 0.122658, 0.115511, 0.106822, 0.110016, 0.140918, 0.051078, 0.054516]"
CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,"[-0.2239, -0.194144, -0.016276, -0.193846, 0.092219, -0.08009, 0.025344, -0.137024, -0.104121, -0.102048, -0.147521, 0.074199, -0.277632, 0.471119, -0.491239, -0.184275, 0.109091, -0.150001, -0.160988, 0.081489, -0.200413, -0.02746, 0.09736, 0.099616, 0.07027, 0.051864, 0.073267, 0.088122, 0.088488, 0.109149, 0.104785, 0.104404, 0.11064, 0.124329, 0.110689, 0.157262, 0.130593, 0.094725, 0.084699, 0.065005, 0.072248]"
Fc1c(C(F)(F)F)cc(C2=NC(C(=O)NO)CCO2)cc1,"[-0.142062, 0.323881, -0.257229, 0.788876, -0.251612, -0.248031, -0.252267, -0.067818, -0.03422, 0.405503, -0.49545, 0.06177, 0.479018, -0.54713, -0.251804, -0.393615, -0.222796, 0.085894, -0.261762, -0.041897, -0.219002, 0.125671, 0.093659, 0.300147, 0.377485, 0.116702, 0.101066, 0.07094, 0.084079, 0.117345, 0.154657]"
O=C(c1ccc2[nH]ccc2c1)C1(Cc2ccccc2)CCCCNC1,"[-0.441932, 0.415773, -0.038779, -0.12791, -0.188549, 0.161299, -0.29699, 0.001742, -0.28057, 0.024678, -0.158946, 0.012372, -0.227693, 0.12118, -0.150748, -0.094209, -0.11394, -0.096915, -0.14578, -0.160287, -0.11557, -0.140088, 0.029254, -0.453703, -0.027127, 0.10878, 0.12209, 0.32554, 0.117719, 0.138152, 0.115549, 0.089639, 0.080721, 0.108003, 0.101835, 0.102697, 0.101081, 0.10651, 0.076371, 0.074959, 0.05912, 0.068803, 0.072607, 0.071016, 0.04092, 0.040175, 0.241607, 0.065533, 0.064013]"
Cc1nnc(SCC(=O)N(C)c2ccccc2)n1-n1cccc1,"[-0.409295, 0.308806, -0.313922, -0.300622, 0.169604, -0.007761, -0.273426, 0.531539, -0.525465, -0.143011, -0.221231, 0.178427, -0.192118, -0.08414, -0.117285, -0.08353, -0.169152, -0.053403, 0.138914, -0.123232, -0.185372, -0.184991, -0.123951, 0.159633, 0.143602, 0.143331, 0.142538, 0.142699, 0.116904, 0.10665, 0.124459, 0.120266, 0.104829, 0.104293, 0.106272, 0.125277, 0.138193, 0.13381, 0.133685, 0.138177]"
OC(c1ccc2c(c1)COC2)c1c(F)cccc1Cl,"[-0.547028, 0.204917, 0.016931, -0.143616, -0.137975, 0.021574, 0.03469, -0.182589, 0.029244, -0.309318, 0.025609, -0.135058, 0.272625, -0.153236, -0.238885, -0.041703, -0.187131, 0.144944, -0.092557, 0.377, 0.053594, 0.102302, 0.115405, 0.114837, 0.067354, 0.066428, 0.067168, 0.066981, 0.142598, 0.117641, 0.127256]"
CC(C)c1nc2sc3c(c2c(=O)n1C(C)C)C(C(=O)O)CCC3,"[-0.351493, 0.030998, -0.354044, 0.359346, -0.442852, 0.17774, 0.004997, -0.003982, 0.017364, -0.204942, 0.489245, -0.521746, -0.205759, 0.217857, -0.396733, -0.394552, -0.133638, 0.671096, -0.559661, -0.568726, -0.139858, -0.110684, -0.151104, 0.112726, 0.107388, 0.109755, 0.058874, 0.107855, 0.112381, 0.113671, 0.071961, 0.115264, 0.124795, 0.123538, 0.12088, 0.114946, 0.12507, 0.106842, 0.426191, 0.085683, 0.087926, 0.078339, 0.082103, 0.094214, 0.090731]"
O=C1N(CC#C)c2c(cccc2)C12OCCC=CC2C,"[-0.476054, 0.447718, -0.169724, 0.021486, 0.004539, -0.362719, 0.148454, -0.089299, -0.091615, -0.133714, -0.077814, -0.193375, 0.128998, -0.290322, 0.077572, -0.161878, -0.100126, -0.125268, 0.021213, -0.355982, 0.107457, 0.119164, 0.250619, 0.093723, 0.105583, 0.108206, 0.116517, 0.05062, 0.066841, 0.088953, 0.093773, 0.087681, 0.090136, 0.071073, 0.111777, 0.109803, 0.105983]"
O=C(O)CCC(F)(OC(F)(F)F)C(F)(F)F,"[-0.557202, 0.710099, -0.556603, -0.268916, -0.242466, 0.365508, -0.167787, -0.466178, 0.98742, -0.260399, -0.262514, -0.240316, 0.64183, -0.220264, -0.209851, -0.215943, 0.423949, 0.135665, 0.131469, 0.135238, 0.13726]"
CCn1c(C(=O)O)nn(-c2ccccc2Cl)c1=O,"[-0.354223, 0.037659, -0.15422, 0.100746, 0.612317, -0.518151, -0.520248, -0.26332, -0.019234, 0.103288, -0.13857, -0.088634, -0.076046, -0.143824, 0.083346, -0.08718, 0.517539, -0.542647, 0.123579, 0.116856, 0.111097, 0.090193, 0.088289, 0.429104, 0.130377, 0.115091, 0.11739, 0.129426]"
CC1=NCCN1S(=O)(=O)c1cc(C)c(C)cc1Br,"[-0.429921, 0.436418, -0.476897, 0.01383, -0.027735, -0.351213, 1.128171, -0.544422, -0.561079, -0.161137, -0.130562, 0.107724, -0.367721, 0.147034, -0.371218, -0.200499, 0.110284, -0.08614, 0.152339, 0.136594, 0.142333, 0.080086, 0.080942, 0.088064, 0.073084, 0.130913, 0.122821, 0.125738, 0.121971, 0.127298, 0.126373, 0.127038, 0.12949]"
Brc1c(=O)[nH]c(N)nc1-c1c(F)cc(F)cc1F,"[-0.067999, -0.201327, 0.55125, -0.549025, -0.453797, 0.625672, -0.692318, -0.542002, 0.277077, -0.245563, 0.327145, -0.131082, -0.384772, 0.369989, -0.149363, -0.382414, 0.326887, -0.130939, 0.353819, 0.364609, 0.369491, 0.183395, 0.181267]"
S(C(=NC#N)NCCSCc1c2c([nH]c1)cccc2)C,"[-0.077573, 0.366971, -0.42578, 0.440974, -0.576735, -0.349999, 0.03148, -0.185588, -0.137084, -0.154794, -0.034774, -0.041948, 0.166142, -0.299891, -0.052552, -0.201812, -0.108044, -0.128903, -0.133122, -0.340294, 0.316198, 0.084165, 0.085116, 0.116945, 0.107678, 0.099229, 0.10769, 0.328827, 0.120293, 0.121156, 0.101674, 0.100561, 0.104068, 0.14002, 0.160962, 0.148744]"
COC(=O)C(CN)(Cc1ccccc1)Cc1ccccc1,"[-0.126461, -0.243865, 0.55518, -0.535136, 0.003853, 0.028829, -0.665027, -0.218129, 0.112712, -0.146872, -0.099267, -0.112329, -0.097076, -0.142433, -0.213855, 0.114128, -0.147693, -0.09701, -0.112467, -0.094086, -0.144523, 0.111745, 0.106389, 0.103797, 0.041317, 0.075643, 0.288882, 0.269469, 0.091815, 0.093247, 0.094335, 0.102761, 0.102141, 0.101789, 0.094536, 0.101511, 0.090023, 0.10425, 0.103068, 0.10215, 0.102666, 0.099994]"
Cc1ccc(C(O)C(C)n2nnc3ccccc23)cc1,"[-0.375971, 0.159344, -0.159492, -0.133258, 0.011455, 0.157388, -0.552407, 0.097028, -0.386622, 0.060489, -0.114261, -0.282018, 0.109294, -0.132601, -0.111791, -0.08234, -0.171591, 0.071496, -0.128634, -0.155776, 0.117578, 0.118248, 0.118243, 0.109089, 0.103583, 0.040034, 0.377266, 0.087298, 0.116915, 0.124522, 0.128591, 0.127579, 0.108488, 0.109329, 0.116271, 0.108239, 0.108996]"
CC(O)CNc1ncc(Br)c2c(N)ccc(F)c12,"[-0.421026, 0.275582, -0.58357, -0.037337, -0.375937, 0.374077, -0.405316, 0.039743, -0.013175, -0.135278, -0.006205, 0.238239, -0.653362, -0.183892, -0.225952, 0.244304, -0.15377, -0.164153, 0.121041, 0.122567, 0.122055, 0.024291, 0.381586, 0.088114, 0.070045, 0.27128, 0.097505, 0.307518, 0.30982, 0.126383, 0.144823]"
CCOc1ccccc1-c1nc(CN2C(C)C=CC2C)co1,"[-0.361812, 0.116618, -0.238452, 0.244786, -0.248956, -0.054837, -0.14506, -0.094447, -0.134719, 0.380673, -0.497602, 0.135695, -0.05425, -0.294941, 0.172501, -0.38751, -0.172681, -0.171901, 0.172756, -0.390929, -0.06204, -0.178426, 0.115103, 0.116553, 0.116122, 0.067932, 0.064009, 0.130033, 0.114183, 0.112845, 0.120049, 0.097208, 0.064144, 0.03939, 0.109415, 0.119397, 0.112956, 0.125638, 0.126971, 0.029654, 0.124648, 0.107188, 0.114671, 0.137425]"
CCCN1CCC(Cc2noc(C3C=CCN3)n2)CC1,"[-0.328635, -0.092791, -0.031452, -0.208286, -0.022167, -0.174424, 0.063216, -0.239938, 0.36029, -0.303614, -0.087458, 0.364004, 0.084987, -0.181007, -0.117322, 0.017415, -0.449799, -0.508462, -0.179694, -0.025358, 0.093438, 0.097575, 0.097041, 0.065399, 0.067848, 0.063705, 0.041973, 0.068253, 0.034375, 0.074464, 0.073803, 0.050144, 0.108282, 0.113574, 0.089109, 0.133973, 0.125302, 0.075743, 0.064829, 0.265878, 0.076984, 0.082353, 0.045265, 0.051187]"
COc1c(Br)c2c(c(OC)c1OC)CNCC2(C)C,"[-0.135293, -0.216828, 0.103113, -0.060821, -0.082483, -0.012209, -0.072929, 0.114614, -0.179792, -0.126631, 0.03708, -0.176878, -0.137898, 0.004027, -0.422795, -0.036712, 0.194587, -0.391486, -0.379991, 0.082903, 0.095532, 0.105127, 0.093562, 0.091923, 0.099699, 0.099914, 0.099527, 0.092523, 0.072352, 0.047606, 0.254054, 0.072036, 0.043607, 0.106496, 0.104008, 0.106543, 0.103227, 0.109579, 0.099107]"
BrC1=CC2=C(OC1(C)C)c1c(cccc1)C(=O)C2=O,"[-0.088942, -0.002822, -0.132422, -0.180505, 0.260309, -0.2055, 0.368544, -0.431709, -0.430674, -0.014194, -0.056028, -0.075491, -0.083344, -0.064194, -0.107765, 0.342555, -0.398979, 0.320159, -0.428896, 0.138373, 0.133202, 0.128679, 0.140346, 0.138931, 0.129695, 0.133164, 0.120365, 0.114805, 0.115251, 0.117083]"
CN1CC(COC(=O)C2CCC2)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]12,"[-0.227003, -0.205134, -0.055477, 0.030139, 0.03258, -0.295062, 0.595261, -0.544721, -0.104256, -0.14143, -0.129892, -0.150726, -0.17631, -0.03884, 0.062082, -0.19371, -0.10455, -0.217015, 0.174545, -0.295287, -0.079849, -0.01756, -0.102094, -0.199626, 0.093937, 0.102106, 0.074182, 0.099821, 0.055679, 0.080045, 0.077174, 0.079151, 0.090951, 0.082477, 0.083614, 0.075345, 0.072453, 0.082005, 0.079263, 0.105328, 0.077023, 0.105488, 0.097799, 0.117125, 0.309339, 0.115014, 0.09029, 0.086486, 0.051836]"
CCC1c2cc(Br)ccc2OC1C(=O)C1C=CC=N1,"[-0.320721, -0.101867, -0.045518, -0.0142, -0.166692, 0.088375, -0.153489, -0.130079, -0.191373, 0.214389, -0.256455, 0.052952, 0.436928, -0.423758, 0.011205, -0.104131, -0.17013, 0.134362, -0.384905, 0.100583, 0.104781, 0.10413, 0.075671, 0.078188, 0.084492, 0.126837, 0.126186, 0.137313, 0.094066, 0.122191, 0.130347, 0.135233, 0.105087]"
CCOC(=O)c1cc(C)n(S(=O)(=O)c2ccc(C)cc2)c1C,"[-0.367055, 0.122556, -0.287042, 0.58745, -0.561075, -0.207724, -0.271588, 0.214325, -0.399668, -0.273087, 1.13528, -0.532548, -0.539606, -0.134695, -0.059596, -0.15037, 0.198761, -0.385938, -0.15419, -0.063376, 0.252208, -0.406206, 0.114816, 0.113101, 0.114974, 0.063155, 0.062695, 0.143164, 0.131261, 0.140067, 0.116204, 0.118483, 0.126701, 0.130961, 0.128485, 0.12508, 0.122729, 0.125218, 0.136858, 0.140308, 0.128924]"
CC(=O)Nc1cc(C)c(S(=O)(=O)Nc2nc(C)cs2)c(C)c1,"[-0.479584, 0.647591, -0.57331, -0.441857, 0.284376, -0.273584, 0.214801, -0.397651, -0.277809, 1.189855, -0.550893, -0.541235, -0.539904, 0.342804, -0.485184, 0.290662, -0.386782, -0.340763, 0.03411, 0.211546, -0.38494, -0.272976, 0.146511, 0.160178, 0.159379, 0.323739, 0.137224, 0.128032, 0.124146, 0.140081, 0.34261, 0.126477, 0.127528, 0.128656, 0.168566, 0.12121, 0.137496, 0.130285, 0.128608]"
COc1nn(C)cc1-c1nnc(SCCc2ccccc2)n1C,"[-0.126169, -0.187425, 0.331884, -0.448437, 0.204679, -0.242319, -0.116646, -0.205514, 0.245974, -0.298717, -0.316125, 0.180923, -0.099882, -0.121019, -0.157677, 0.11406, -0.161133, -0.091135, -0.116764, -0.093417, -0.163269, -0.043153, -0.203947, 0.10109, 0.100648, 0.112459, 0.13109, 0.122887, 0.121897, 0.122463, 0.107591, 0.107834, 0.096439, 0.094621, 0.109439, 0.103259, 0.103883, 0.102804, 0.109088, 0.1191, 0.120037, 0.1286]"
CN(C)CC(=O)N1C=CC(c2ccccc2)(c2ccccc2)C=C1,"[-0.227032, -0.115338, -0.232008, -0.180908, 0.486849, -0.508507, -0.084428, -0.029025, -0.196602, 0.094787, 0.062078, -0.140165, -0.090901, -0.107014, -0.095692, -0.142548, 0.060328, -0.1399, -0.093196, -0.112424, -0.091533, -0.145298, -0.197486, -0.011327, 0.095656, 0.084158, 0.095734, 0.085519, 0.096381, 0.097259, 0.106377, 0.105527, 0.105864, 0.116917, 0.103552, 0.101065, 0.099874, 0.103062, 0.097927, 0.103509, 0.10368, 0.102768, 0.102639, 0.09898, 0.118386, 0.112459]"
COC(=O)CC1=Nc2nnc(C(F)(F)F)n2C1=O,"[-0.126915, -0.24991, 0.628862, -0.520644, -0.349146, 0.235762, -0.334308, 0.395028, -0.240894, -0.212902, 0.114782, 0.736402, -0.23184, -0.217927, -0.228107, -0.217667, 0.489626, -0.350416, 0.109594, 0.109808, 0.116466, 0.172932, 0.171412]"
Clc1nc2nc(Cl)n(Cl)c2nc1Cl,"[-0.073649, 0.189346, -0.310821, 0.283162, -0.440532, 0.342728, -0.001231, -0.071803, 0.066636, 0.20933, -0.32892, 0.200733, -0.064978]"
P(=O)(OC)(OC)COC(=O)COc1cc(C(F)(F)F)ccc1,"[1.21659, -0.745125, -0.401971, -0.087241, -0.40668, -0.084612, -0.224178, -0.253157, 0.604293, -0.496711, -0.088629, -0.217242, 0.276245, -0.20237, -0.10116, 0.753791, -0.246325, -0.25525, -0.252769, -0.131227, -0.052093, -0.226911, 0.106715, 0.107465, 0.091835, 0.093237, 0.106624, 0.104055, 0.136809, 0.147756, 0.115558, 0.108257, 0.143869, 0.118156, 0.115128, 0.127265]"
CC(C)N(C(=O)CSc1nncn1-n1cccc1)c1ccccc1,"[-0.401799, 0.221019, -0.389714, -0.234592, 0.530712, -0.533009, -0.277429, 0.004307, 0.165214, -0.295086, -0.247262, 0.052292, 0.027655, 0.098117, -0.118728, -0.179549, -0.184307, -0.117873, 0.191333, -0.156723, -0.087906, -0.107398, -0.088872, -0.172517, 0.123599, 0.120157, 0.116988, 0.049543, 0.125166, 0.111249, 0.118885, 0.147904, 0.132805, 0.148789, 0.1387, 0.134487, 0.137946, 0.138783, 0.12294, 0.106447, 0.104268, 0.105719, 0.117738]"
S1(=O)(=O)OCCC(c2ccc(OC(=O)N)cc2)N1,"[1.313227, -0.550813, -0.566693, -0.379018, 0.093029, -0.253482, 0.15579, 0.03242, -0.116891, -0.198827, 0.273453, -0.327735, 0.797027, -0.603499, -0.747012, -0.198273, -0.120397, -0.59555, 0.066669, 0.09197, 0.101194, 0.113089, 0.059927, 0.115463, 0.141264, 0.369754, 0.36212, 0.136817, 0.115327, 0.319652]"
O=C(O)c1c(F)cc(Br)cc1Br,"[-0.497883, 0.667147, -0.523547, -0.256288, 0.328137, -0.128935, -0.264899, 0.165621, -0.088385, -0.201166, 0.131807, -0.063528, 0.416826, 0.167158, 0.147936]"
CCOC(=O)C=C1CN(C)C(=O)c2cc(F)ccc2N1,"[-0.364609, 0.123966, -0.298502, 0.621885, -0.579188, -0.489642, 0.292015, -0.102832, -0.118894, -0.213167, 0.477557, -0.549485, -0.094587, -0.21863, 0.290654, -0.162771, -0.200939, -0.151255, 0.183907, -0.345775, 0.114177, 0.114195, 0.11425, 0.064057, 0.062054, 0.14249, 0.100903, 0.118249, 0.106575, 0.125322, 0.102535, 0.148083, 0.1469, 0.134054, 0.306449]"
O=C(O)C(O)c1ccc2c(c1)CCCS2(=O)=O,"[-0.525767, 0.62549, -0.545874, 0.08585, -0.525752, 0.074729, -0.142709, -0.070417, -0.159663, 0.11699, -0.184552, -0.184412, -0.100641, -0.300031, 1.113923, -0.609773, -0.60797, 0.432604, 0.087574, 0.381425, 0.122926, 0.123286, 0.122306, 0.100958, 0.099557, 0.096047, 0.0853, 0.141228, 0.147367]"
O=C(NCCC(=O)N1CCCC1)C(OC1CCCC1)c1ccccc1,"[-0.554775, 0.484019, -0.399556, 0.059947, -0.290093, 0.507846, -0.590641, -0.172084, -0.010279, -0.138903, -0.132911, -0.028067, 0.037579, -0.313245, 0.218469, -0.18472, -0.116608, -0.115745, -0.206552, 0.055166, -0.13808, -0.093059, -0.110244, -0.100406, -0.138377, 0.293121, 0.077824, 0.081577, 0.108658, 0.11718, 0.073978, 0.059147, 0.077477, 0.071817, 0.077451, 0.078634, 0.074487, 0.053363, 0.082446, 0.026148, 0.074409, 0.090461, 0.063248, 0.066484, 0.069969, 0.06404, 0.082458, 0.084376, 0.109497, 0.101652, 0.102012, 0.104132, 0.105269]"
COC(=O)C1CN(C(=O)OC)CN(C(=O)OC)C1,"[-0.126559, -0.254978, 0.601244, -0.521862, -0.154151, -0.023179, -0.251673, 0.656095, -0.590868, -0.271731, -0.117345, 0.088319, -0.252895, 0.658268, -0.592363, -0.272095, -0.116558, -0.030938, 0.113493, 0.106678, 0.105725, 0.10388, 0.080953, 0.082981, 0.10936, 0.102586, 0.104157, 0.109699, 0.075026, 0.109512, 0.103515, 0.102461, 0.080305, 0.082937]"
Cc1cc(C)c(C)c(C2(CN3CCNCC3)CC2)c1C,"[-0.35903, 0.088989, -0.245018, 0.089299, -0.360326, 0.03988, -0.360735, -0.060266, 0.103034, -0.082213, -0.183663, -0.061024, -0.011443, -0.435813, -0.01434, -0.054581, -0.259601, -0.259767, 0.042105, -0.360931, 0.110378, 0.113408, 0.111619, 0.101693, 0.110489, 0.114251, 0.112602, 0.111499, 0.108273, 0.112657, 0.071692, 0.051884, 0.073304, 0.063023, 0.039989, 0.067179, 0.243575, 0.070301, 0.039213, 0.070858, 0.064559, 0.115838, 0.107091, 0.114086, 0.110196, 0.113865, 0.111269, 0.110654]"
Cn1ccnc1SC1OC(C(=O)O)C(O)C(O)C1O,"[-0.220017, 0.049089, -0.161591, -0.052658, -0.41811, 0.198289, -0.118687, 0.142467, -0.26832, -0.013823, 0.651173, -0.560291, -0.512171, 0.140093, -0.556551, 0.132838, -0.546916, 0.104035, -0.540336, 0.114668, 0.114846, 0.129894, 0.133054, 0.119034, 0.083878, 0.103027, 0.425714, 0.056101, 0.388996, 0.062185, 0.380139, 0.059874, 0.380075]"
COc1ccc(N2Cc3ccccc3C3(CCOCC3)C2=N)cc1,"[-0.132283, -0.215013, 0.256136, -0.234232, -0.130909, 0.143514, -0.235234, -0.062304, 0.037372, -0.147714, -0.099238, -0.102893, -0.13949, 0.00996, 0.046958, -0.21232, 0.070735, -0.302379, 0.066585, -0.213436, 0.384263, -0.713672, -0.147744, -0.206727, 0.095596, 0.109333, 0.096733, 0.123523, 0.118392, 0.09459, 0.073829, 0.11016, 0.102092, 0.104978, 0.102285, 0.088955, 0.098773, 0.045192, 0.068918, 0.036735, 0.070553, 0.09087, 0.092584, 0.304574, 0.122756, 0.128647]"
Cc1ccccc1C(=O)Nc1cc2c(oc1=O)CC(C)(C)CC2=O,"[-0.382462, 0.151594, -0.15972, -0.086499, -0.106092, -0.111978, -0.116904, 0.551801, -0.510857, -0.397752, 0.06248, -0.096065, -0.197955, 0.317469, -0.223118, 0.523201, -0.510019, -0.28852, 0.252603, -0.389195, -0.390473, -0.321767, 0.476326, -0.478319, 0.122663, 0.123497, 0.126153, 0.111786, 0.107232, 0.108852, 0.112109, 0.305133, 0.141879, 0.125618, 0.12586, 0.109434, 0.113549, 0.114153, 0.106614, 0.116799, 0.11812, 0.124044, 0.11873]"
COC(=O)c1sc2nc(C3CC3)[nH]c(=O)c2c1CC(=O)O,"[-0.119901, -0.252142, 0.58217, -0.51232, -0.212016, 0.090203, 0.196581, -0.454745, 0.440197, -0.124099, -0.220451, -0.20278, -0.413082, 0.561802, -0.544619, -0.218726, 0.158156, -0.328287, 0.718849, -0.566422, -0.554454, 0.105315, 0.103846, 0.111163, 0.120412, 0.120131, 0.11842, 0.120066, 0.119794, 0.341055, 0.148691, 0.146387, 0.420805]"
O=C1N(O)[C@@H](Cc2c3c([nH]c2)c(CC=C(C)C)ccc3)C(=O)N[C@@H]1C,"[-0.492472, 0.422731, -0.031414, -0.426771, -0.01803, -0.17917, -0.045831, -0.035058, 0.102747, -0.282775, -0.045869, 0.028243, -0.143605, -0.201447, 0.171001, -0.381352, -0.374701, -0.183696, -0.126948, -0.147304, 0.522284, -0.556719, -0.4405, 0.109622, -0.372694, 0.381014, 0.117076, 0.099308, 0.092034, 0.286093, 0.120216, 0.093823, 0.086744, 0.096071, 0.11389, 0.113178, 0.114289, 0.116647, 0.121213, 0.109742, 0.103572, 0.097694, 0.101296, 0.317307, 0.069236, 0.130651, 0.123964, 0.124666]"
Cc1ccc(-c2csc(C(N)=O)c2-n2cccc2)cc1,"[-0.375922, 0.159494, -0.159612, -0.133723, 0.063217, -0.005902, -0.228004, 0.118687, -0.221745, 0.635521, -0.689688, -0.555966, 0.101911, 0.016871, -0.070465, -0.199047, -0.195674, -0.094654, -0.12869, -0.156867, 0.117108, 0.119441, 0.117713, 0.109126, 0.107899, 0.161869, 0.342576, 0.352285, 0.111897, 0.126793, 0.126737, 0.107401, 0.108756, 0.110657]"
S1(=O)(=O)N(C(=O)c2ccccc2)CC1C(C)C,"[1.146827, -0.540119, -0.530663, -0.339226, 0.542021, -0.525497, -0.034459, -0.118053, -0.089108, -0.09351, -0.08858, -0.116869, -0.042304, -0.179025, 0.118463, -0.361596, -0.374236, 0.118318, 0.110703, 0.10847, 0.110557, 0.120635, 0.092468, 0.099924, 0.128414, 0.058128, 0.118125, 0.108563, 0.112209, 0.115741, 0.112346, 0.111336]"
CC(C)(C)OC(=O)N1CC(C(=O)O)C2C1C2(F)F,"[-0.435568, 0.451744, -0.437587, -0.421731, -0.350792, 0.675631, -0.581023, -0.228507, -0.030639, -0.106052, 0.673889, -0.548878, -0.542929, -0.207482, -0.086287, 0.467454, -0.209772, -0.196435, 0.127784, 0.128091, 0.122729, 0.124201, 0.128291, 0.124235, 0.123536, 0.12146, 0.121613, 0.089027, 0.085406, 0.119231, 0.42623, 0.145367, 0.127762]"
O=C(O)c1ocnc1-c1ccc2c(c1)CCCS2(=O)=O,"[-0.498325, 0.613806, -0.528733, -0.039877, -0.168982, 0.263543, -0.392014, 0.145061, 0.067595, -0.113734, -0.069708, -0.144212, 0.111931, -0.163848, -0.182926, -0.100821, -0.298421, 1.110802, -0.603086, -0.604628, 0.42036, 0.132414, 0.122825, 0.126605, 0.118717, 0.100769, 0.10243, 0.097259, 0.085531, 0.147956, 0.141711]"
S(C1=C(O)CC(c2ccccc2)CC1=O)CC(=O)OC,"[-0.029111, -0.271164, 0.374045, -0.461627, -0.270415, 0.022416, 0.074566, -0.15989, -0.089016, -0.10981, -0.09343, -0.149781, -0.285778, 0.465462, -0.493367, -0.313325, 0.626147, -0.543051, -0.256846, -0.125124, 0.409149, 0.117125, 0.118275, 0.070161, 0.108809, 0.104265, 0.103902, 0.105498, 0.100338, 0.121774, 0.115271, 0.147088, 0.156873, 0.103616, 0.100319, 0.106637]"
COCC(O)c1cc(Cl)cc2c1NC(=O)CC2,"[-0.131653, -0.257547, -0.021778, 0.184256, -0.537434, -0.032959, -0.189224, 0.145445, -0.148051, -0.214359, 0.036659, 0.126761, -0.414667, 0.598482, -0.582352, -0.262242, -0.138709, 0.084152, 0.083483, 0.102844, 0.061942, 0.071965, 0.049068, 0.375089, 0.130657, 0.130499, 0.303786, 0.124995, 0.125228, 0.094371, 0.101294]"
CCOC(=O)c1nc(Cn2c(C(F)F)nc3ccccc23)no1,"[-0.365248, 0.119389, -0.262126, 0.521644, -0.470012, 0.254759, -0.398677, 0.308985, -0.090108, -0.054661, 0.160722, 0.391848, -0.21208, -0.214698, -0.445515, 0.155517, -0.154576, -0.111851, -0.090396, -0.17162, 0.083585, -0.217214, -0.045342, 0.119852, 0.121164, 0.119944, 0.075131, 0.075781, 0.132212, 0.132196, 0.068999, 0.127802, 0.107755, 0.11136, 0.115479]"
NC1(c2ncon2)CCN(Cc2ccccc2)CC1,"[-0.731434, 0.26107, 0.277462, -0.425253, 0.235555, -0.060786, -0.262246, -0.211376, -0.015352, -0.212964, -0.074006, 0.085085, -0.138277, -0.097074, -0.114329, -0.095021, -0.158556, -0.021362, -0.237572, 0.28932, 0.293301, 0.139341, 0.094243, 0.104603, 0.065385, 0.046025, 0.081013, 0.050228, 0.102293, 0.103108, 0.102295, 0.101078, 0.103673, 0.073762, 0.058882, 0.091804, 0.096085]"
COc1cc2nc(N)c(C(F)(F)F)nc2cc1OC,"[-0.129791, -0.16617, 0.190331, -0.322838, 0.217309, -0.447803, 0.417575, -0.654721, -0.118135, 0.759831, -0.241913, -0.256657, -0.256364, -0.274978, 0.143854, -0.263976, 0.155171, -0.203804, -0.130393, 0.104714, 0.104058, 0.114158, 0.135847, 0.345547, 0.348899, 0.148449, 0.095994, 0.097092, 0.088714]"
COc1ccc(Br)cc1S(=O)O,"[-0.126362, -0.211848, 0.259009, -0.20964, -0.090663, 0.088499, -0.134768, -0.108826, -0.181256, 0.786307, -0.594637, -0.622688, 0.101064, 0.102399, 0.117213, 0.132304, 0.128727, 0.133209, 0.431957]"
O=C(O)C(c1ccccc1)n1cnc2ccccc2c1=O,"[-0.533585, 0.648929, -0.522703, -0.063043, 0.055762, -0.13033, -0.085608, -0.094529, -0.081237, -0.148712, -0.150823, 0.224972, -0.433682, 0.232279, -0.165598, -0.061174, -0.108718, -0.076669, -0.129938, 0.491709, -0.534355, 0.43068, 0.122302, 0.117164, 0.108843, 0.107544, 0.109482, 0.110802, 0.095106, 0.126582, 0.110645, 0.113219, 0.114684]"
O=C1NC2(COC3(CCNCC3)C2)Nc2ccc(Cl)cc21,"[-0.580417, 0.554175, -0.489738, 0.390023, -0.055931, -0.32498, 0.316332, -0.253071, 0.018532, -0.444946, 0.027915, -0.245248, -0.330601, -0.443658, 0.242931, -0.196534, -0.118601, 0.117511, -0.149455, -0.133042, -0.147983, 0.322903, 0.091067, 0.067346, 0.091469, 0.090621, 0.061524, 0.059309, 0.235001, 0.063492, 0.063371, 0.093989, 0.080308, 0.11949, 0.114484, 0.304936, 0.126541, 0.127486, 0.13345]"
Fc1ccc(CNC(=O)/C(C(=O)NO)=C/c2ccccc2)cc1,"[-0.170001, 0.297145, -0.23263, -0.117731, 0.048831, -0.005996, -0.409242, 0.535933, -0.56125, -0.191592, 0.496645, -0.537021, -0.235531, -0.384344, -0.06764, 0.085233, -0.141214, -0.090205, -0.10026, -0.091899, -0.135544, -0.104525, -0.232552, 0.13742, 0.111089, 0.090476, 0.083078, 0.299366, 0.317036, 0.378203, 0.126861, 0.111898, 0.10663, 0.106529, 0.108046, 0.109325, 0.118059, 0.141374]"
s1c2c(cc1C(=O)C)C(=O)c1c(scc1)C2=O,"[0.187904, -0.106214, -0.051144, -0.110029, -0.114935, 0.524098, -0.476023, -0.466553, 0.419716, -0.433093, -0.048076, -0.133113, 0.18072, -0.160271, -0.107565, 0.423532, -0.436638, 0.144485, 0.152983, 0.151251, 0.153191, 0.166764, 0.13901]"
CC1(C#N)CCCC(C)(COCc2ccccc2)O1,"[-0.431491, 0.335668, 0.25159, -0.442926, -0.223496, -0.105189, -0.225144, 0.330763, -0.426919, -0.032871, -0.25783, 0.021596, 0.072321, -0.137413, -0.099485, -0.111615, -0.091526, -0.157025, -0.365133, 0.130001, 0.135452, 0.140254, 0.104763, 0.10134, 0.088498, 0.07146, 0.100872, 0.091242, 0.12468, 0.113416, 0.125653, 0.064603, 0.065561, 0.061148, 0.062264, 0.105049, 0.103277, 0.102065, 0.099481, 0.105047]"
CNC(=O)Oc1nc(=O)[nH]cc1I,"[-0.150085, -0.383474, 0.722232, -0.55799, -0.344005, 0.49719, -0.557984, 0.697007, -0.600793, -0.339268, 0.147172, -0.209356, -0.032146, 0.122048, 0.098927, 0.106228, 0.324201, 0.333516, 0.126578]"
S=C(n1[nH]c(C)c(C(c2ccc(OC)cc2)C(C#N)C#N)c1=O)N,"[-0.557267, 0.440576, -0.080507, -0.262178, 0.294841, -0.391942, -0.269114, -0.002183, 0.024599, -0.118713, -0.233346, 0.263372, -0.215064, -0.129187, -0.201789, -0.110178, -0.051131, 0.296718, -0.399633, 0.293681, -0.40505, 0.44709, -0.509701, -0.585897, 0.297843, 0.151071, 0.140092, 0.1469, 0.101123, 0.10061, 0.124131, 0.111456, 0.09459, 0.097872, 0.131271, 0.118047, 0.144389, 0.357661, 0.344946]"
COC(=O)c1cc2c(=O)c3ccccc3[nH]c2oc1=O,"[-0.126283, -0.26025, 0.593706, -0.526371, -0.286676, 0.055046, -0.253729, 0.410389, -0.503389, -0.121918, -0.068697, -0.11369, -0.047406, -0.194612, 0.215834, -0.34517, 0.460277, -0.284504, 0.598834, -0.477757, 0.104829, 0.111038, 0.104859, 0.14024, 0.119883, 0.115241, 0.110701, 0.128168, 0.341407]"
CC(NC1CCCc2ccccc21)C(=O)C1=c2ccccc2=NC1,"[-0.388125, 0.096457, -0.445972, 0.129421, -0.174392, -0.112184, -0.167414, 0.071763, -0.159727, -0.107467, -0.109528, -0.145763, -0.01065, 0.421977, -0.444784, -0.047152, -0.018723, -0.11615, -0.094899, -0.062262, -0.170536, 0.236101, -0.421319, -0.057245, 0.115047, 0.115733, 0.117649, 0.076295, 0.255575, 0.058601, 0.078184, 0.080129, 0.068054, 0.067614, 0.086046, 0.079526, 0.104916, 0.100218, 0.102946, 0.09545, 0.109496, 0.106769, 0.110164, 0.123078, 0.131804, 0.115278]"
COc1cc(C)cc(C)c1-c1cnn(C)c(=O)c1C(=N)N,"[-0.136119, -0.207343, 0.232641, -0.319966, 0.198888, -0.376903, -0.273035, 0.153616, -0.371584, -0.151684, 0.110101, -0.030464, -0.226985, 0.126384, -0.252885, 0.430704, -0.578993, -0.186966, 0.53246, -0.774325, -0.682887, 0.103422, 0.107951, 0.116824, 0.132582, 0.122769, 0.122739, 0.121385, 0.117638, 0.126419, 0.117433, 0.120575, 0.121293, 0.12791, 0.129332, 0.138818, 0.29161, 0.329912, 0.336734]"
[O-][N+](=O)N1CCN(c2c(=O)[nH]c(C)nc2N)CC1,"[-0.429918, 0.651563, -0.429302, -0.091991, -0.07578, -0.050519, -0.160424, -0.212359, 0.506079, -0.578112, -0.442236, 0.506289, -0.445944, -0.550028, 0.415201, -0.634898, -0.051476, -0.073337, 0.107253, 0.092577, 0.095902, 0.053801, 0.33446, 0.148398, 0.14752, 0.148935, 0.349258, 0.321368, 0.053563, 0.096219, 0.106298, 0.091639]"
CC(N)C(O)c1cc2cccc(Br)c2n1C,"[-0.381059, 0.189094, -0.715378, 0.143719, -0.552414, 0.077952, -0.315713, 0.040917, -0.139865, -0.114093, -0.16134, 0.030276, -0.122553, 0.061266, -0.011899, -0.217542, 0.102498, 0.11069, 0.11264, 0.023847, 0.273807, 0.291088, 0.069422, 0.377494, 0.142338, 0.114555, 0.10872, 0.119335, 0.124081, 0.105992, 0.112125]"
O=C1CC(CNc2cccc(Br)c2)CN1,"[-0.602814, 0.585932, -0.30369, 0.009841, -0.013326, -0.394749, 0.260447, -0.228877, -0.054374, -0.201753, 0.142515, -0.147695, -0.278664, 0.002192, -0.432986, 0.124646, 0.122725, 0.06647, 0.073944, 0.059075, 0.283181, 0.120609, 0.110037, 0.120925, 0.124798, 0.064411, 0.0635, 0.323681]"
COc1ccc(Nn2c(C(C)=O)nnc2-c2cccs2)cc1,"[-0.132637, -0.218278, 0.253563, -0.218869, -0.155974, 0.150298, -0.304971, 0.040626, 0.108393, 0.508885, -0.468651, -0.440905, -0.276822, -0.277761, 0.202358, -0.067779, -0.115993, -0.108443, -0.174049, 0.086539, -0.147149, -0.192519, 0.111134, 0.096829, 0.095731, 0.123101, 0.116567, 0.272839, 0.151722, 0.159143, 0.163546, 0.131109, 0.128174, 0.151715, 0.118102, 0.130424]"
Cc1cccc2c1C(=O)NC(c1c(C)n(C)n(-c3ccccc3)c1=O)N2,"[-0.376038, 0.187294, -0.210416, -0.052791, -0.226155, 0.249194, -0.229086, 0.556081, -0.572815, -0.481973, 0.323881, -0.298371, 0.231497, -0.392893, -0.012218, -0.24239, -0.144651, 0.169027, -0.17028, -0.08287, -0.115186, -0.083993, -0.190179, 0.451978, -0.518403, -0.451221, 0.128293, 0.121905, 0.110106, 0.109389, 0.101883, 0.120303, 0.309362, 0.028283, 0.144678, 0.144913, 0.147768, 0.123475, 0.11164, 0.125944, 0.12946, 0.109644, 0.104701, 0.10798, 0.114952, 0.288299]"
Sc1nnnn1-c1cc(N2CCCC2)c(F)cc1,"[-0.13022, 0.230326, -0.336304, -0.061029, -0.147124, 0.049365, 0.136702, -0.20733, 0.068944, -0.198059, -0.020665, -0.143201, -0.144698, -0.022373, 0.217885, -0.125921, -0.194932, -0.139015, 0.201125, 0.144129, 0.054992, 0.076036, 0.0703, 0.076014, 0.071265, 0.072497, 0.055079, 0.070195, 0.146247, 0.12977]"
CCC(CC#N)N1CCN(c2cccc(Cl)c2)CC1,"[-0.324045, -0.13357, 0.127622, -0.230287, 0.333281, -0.487719, -0.255709, -0.043352, -0.043588, -0.165619, 0.206435, -0.229278, -0.052516, -0.217615, 0.182014, -0.152788, -0.281996, -0.04473, -0.058215, 0.107459, 0.10944, 0.102006, 0.080277, 0.08108, 0.036246, 0.138974, 0.138088, 0.076674, 0.059903, 0.087298, 0.066149, 0.108239, 0.109737, 0.124688, 0.131061, 0.090413, 0.067073, 0.087551, 0.069322]"
CC1(C(=O)NC2CCCCC2)CC1(Br)Br,"[-0.364403, 0.039871, 0.519864, -0.574225, -0.440441, 0.166524, -0.191808, -0.114552, -0.12847, -0.119054, -0.192724, -0.294319, 0.119845, -0.114451, -0.09277, 0.138891, 0.128316, 0.116447, 0.306923, 0.043064, 0.086641, 0.071232, 0.068409, 0.070002, 0.068397, 0.066847, 0.068607, 0.069288, 0.084935, 0.077356, 0.158088, 0.15767]"
Fc1c(Oc2ccc(OC)cc2)c(=O)n(-c2cc(C)ccc2)nc1,"[-0.112744, 0.168165, 0.016665, -0.17687, 0.212014, -0.175649, -0.188485, 0.248595, -0.216125, -0.131684, -0.221796, -0.167854, 0.393304, -0.502727, 0.021164, 0.155812, -0.233833, 0.173388, -0.372033, -0.166307, -0.079374, -0.17165, -0.199592, -0.074932, 0.134687, 0.131478, 0.109548, 0.096222, 0.09636, 0.123727, 0.137742, 0.122293, 0.118165, 0.119628, 0.120667, 0.110578, 0.108161, 0.133862, 0.139431]"
Oc1ccc2ccccc2c1CCC(O)c1cccnc1,"[-0.488257, 0.264691, -0.235188, -0.124848, 0.043438, -0.13532, -0.117133, -0.095744, -0.150068, 0.036454, -0.068984, -0.141328, -0.209538, 0.213933, -0.56534, -0.019856, -0.089889, -0.146892, 0.083391, -0.346764, 0.057431, 0.397237, 0.124418, 0.112555, 0.10434, 0.103147, 0.104706, 0.104291, 0.085095, 0.082241, 0.088453, 0.08599, 0.057369, 0.382419, 0.113804, 0.118026, 0.083227, 0.088494]"
CN(c1ncc(Cl)cc1F)C1CCN(c2ncccn2)CC1,"[-0.226813, -0.211098, 0.191923, -0.326691, 0.012232, 0.124321, -0.111266, -0.23785, 0.198155, -0.123495, 0.129452, -0.204752, -0.019151, -0.183884, 0.473879, -0.45269, 0.157651, -0.266262, 0.162143, -0.452252, -0.016426, -0.206354, 0.112772, 0.082405, 0.101066, 0.108824, 0.170035, 0.031224, 0.092901, 0.094109, 0.079561, 0.070253, 0.091225, 0.127804, 0.08726, 0.08117, 0.071716, 0.090803, 0.096101]"
O=C(CCC1CC=CO1)Nc1nc(C2=c3ccccc3=NC2)cs1,"[-0.498726, 0.587446, -0.265005, -0.185221, 0.22208, -0.169213, -0.263329, 0.053122, -0.269224, -0.420322, 0.328725, -0.452053, 0.184751, 0.015287, -0.032037, -0.114611, -0.099817, -0.067614, -0.16966, 0.233897, -0.432829, -0.058685, -0.271687, 0.072158, 0.119479, 0.121334, 0.097007, 0.094639, 0.040918, 0.086723, 0.088088, 0.129626, 0.111422, 0.332974, 0.101418, 0.107781, 0.109762, 0.121539, 0.123804, 0.125062, 0.160991]"
S1(=O)(=O)N(C)C(C(=O)N(c2noc(C)c2)C)=C(O)c2c1cccc2,"[1.133035, -0.554579, -0.564915, -0.197678, -0.207467, -0.029459, 0.486238, -0.4918, -0.160834, 0.292966, -0.294626, -0.078549, 0.331668, -0.412634, -0.403242, -0.209454, 0.101246, -0.492577, 0.040074, -0.149329, -0.070683, -0.10161, -0.066395, -0.124971, 0.12039, 0.129073, 0.132497, 0.144268, 0.14966, 0.144292, 0.183642, 0.113104, 0.126897, 0.118733, 0.39309, 0.120579, 0.117637, 0.114923, 0.11679]"
CC(C)CC1CC(=O)Nc2c1c(=O)[nH]n2C1CCCC1,"[-0.365977, 0.131504, -0.371942, -0.199843, 0.083418, -0.308128, 0.61633, -0.542881, -0.426166, 0.272244, -0.285092, 0.506205, -0.560899, -0.386651, -0.103022, 0.109985, -0.181667, -0.106295, -0.119244, -0.172532, 0.102354, 0.098505, 0.106517, 0.035896, 0.10144, 0.105341, 0.097221, 0.081025, 0.085098, 0.059129, 0.126782, 0.131342, 0.319827, 0.29455, 0.05149, 0.075482, 0.084159, 0.068111, 0.069824, 0.074496, 0.070169, 0.088735, 0.08316]"
O=C(O)CN(C(=O)c1cc(Cl)ccc1S)C1CCCC1,"[-0.539297, 0.674255, -0.552002, -0.183231, -0.17763, 0.478703, -0.550446, -0.043871, -0.166207, 0.149843, -0.134252, -0.142807, -0.11273, 0.077521, -0.195293, 0.144164, -0.185241, -0.113356, -0.117064, -0.182819, 0.424297, 0.13675, 0.128021, 0.132932, 0.135672, 0.12713, 0.167165, 0.056884, 0.084569, 0.062177, 0.065445, 0.072935, 0.05655, 0.068079, 0.076516, 0.076636]"
O=C1c2ccccc2CS(=O)(=O)N1Cc1nc2ccccc2s1,"[-0.495461, 0.515763, -0.10978, -0.072934, -0.095229, -0.063849, -0.144293, 0.122704, -0.363186, 1.180296, -0.556803, -0.546906, -0.336049, -0.056977, 0.197206, -0.366778, 0.179036, -0.155738, -0.098084, -0.097309, -0.125159, -0.012822, -0.014263, 0.119887, 0.112099, 0.112748, 0.120104, 0.173233, 0.15755, 0.131653, 0.122449, 0.125957, 0.108919, 0.111407, 0.120607]"
COc1nn(C(C)c2nnc3n2CCCCC3)cc1N,"[-0.118345, -0.203101, 0.233827, -0.442319, 0.106742, 0.101587, -0.377958, 0.181055, -0.304459, -0.347334, 0.267144, -0.095037, -0.012801, -0.149496, -0.127224, -0.117808, -0.198363, -0.210066, 0.086786, -0.632583, 0.106027, 0.098382, 0.094876, 0.089844, 0.122378, 0.123934, 0.128786, 0.082939, 0.07814, 0.084548, 0.083812, 0.068815, 0.071121, 0.075571, 0.079078, 0.099086, 0.114166, 0.142831, 0.307062, 0.308358]"
Cc1cc(C(=O)N2Cc3nn(C(C)(C)C)c(-n4cccc4)c3C2)no1,"[-0.41058, 0.317379, -0.328094, 0.084847, 0.4491, -0.548611, -0.131061, -0.061746, 0.125477, -0.316577, 0.040611, 0.343483, -0.413407, -0.407351, -0.41331, 0.132334, -0.010672, -0.076133, -0.201739, -0.196097, -0.078997, -0.149598, -0.008807, -0.224209, -0.080772, 0.145842, 0.145717, 0.148492, 0.173365, 0.093555, 0.094723, 0.127057, 0.108709, 0.122198, 0.117056, 0.117715, 0.127305, 0.10762, 0.127742, 0.122981, 0.123195, 0.129095, 0.127373, 0.121348, 0.091073, 0.092368]"
COc1ccc(N2C(=O)CNCC23CCCC3)cc1,"[-0.13239, -0.218876, 0.260886, -0.234329, -0.124117, 0.168197, -0.265013, 0.514709, -0.592034, -0.10954, -0.398119, -0.07567, 0.224163, -0.202855, -0.113838, -0.117993, -0.207237, -0.136386, -0.205585, 0.097287, 0.110003, 0.094485, 0.120699, 0.122521, 0.102307, 0.080966, 0.248317, 0.05372, 0.087404, 0.082696, 0.078795, 0.067617, 0.064611, 0.069082, 0.061794, 0.085805, 0.086702, 0.122764, 0.128452]"
CC(=O)c1ccc(N2CCOCC(O)(CN3CCCC3)C2)nc1,"[-0.467715, 0.507285, -0.516565, -0.158878, -0.032591, -0.257462, 0.347872, -0.12408, -0.072254, 0.036384, -0.282747, -0.017736, 0.27137, -0.584742, -0.130226, -0.193462, -0.027089, -0.141582, -0.143348, -0.029823, -0.126573, -0.410136, 0.126933, 0.143401, 0.141013, 0.143107, 0.110035, 0.126955, 0.088934, 0.089158, 0.076109, 0.066163, 0.069405, 0.072062, 0.355078, 0.07798, 0.073481, 0.070711, 0.052657, 0.068566, 0.070884, 0.070535, 0.068718, 0.051118, 0.070402, 0.093003, 0.084579, 0.093114]"
COc1cccc(C(CN)OC2CCCCC2C)c1,"[-0.128721, -0.219724, 0.272075, -0.237155, -0.067014, -0.175807, 0.066893, 0.110425, 0.019346, -0.680124, -0.32222, 0.171031, -0.182611, -0.11117, -0.126021, -0.142613, 0.018799, -0.35974, -0.300562, 0.095421, 0.094445, 0.10933, 0.128768, 0.104284, 0.105733, 0.037447, 0.072271, 0.071239, 0.278789, 0.271543, 0.021903, 0.084983, 0.069323, 0.059225, 0.065394, 0.069715, 0.059746, 0.061604, 0.067378, 0.046274, 0.104247, 0.104699, 0.100059, 0.111096]"
Clc1ccc(C(=O)N[C@H](c2oc(S)nn2)C)cc1,"[-0.132665, 0.162302, -0.154066, -0.090576, -0.050158, 0.535278, -0.549057, -0.441961, 0.136806, 0.318839, -0.205447, 0.326625, -0.128809, -0.318909, -0.28302, -0.383513, -0.078936, -0.154177, 0.132069, 0.115196, 0.300235, 0.10424, 0.198862, 0.13015, 0.124845, 0.128974, 0.124176, 0.132695]"
S(CC1(C)Oc2c(c(C)c(N)c(C)c2C)C1)CCO,"[-0.120448, -0.243492, 0.357405, -0.425619, -0.29656, 0.119787, -0.069066, -0.001114, -0.34161, 0.139396, -0.673755, -0.020059, -0.346521, -0.010962, -0.344918, -0.239314, -0.176848, 0.117033, -0.555653, 0.120517, 0.11883, 0.126296, 0.12903, 0.113754, 0.11233, 0.12079, 0.109747, 0.307794, 0.306683, 0.108624, 0.11887, 0.111027, 0.111283, 0.117922, 0.111403, 0.10555, 0.095154, 0.09974, 0.119788, 0.044329, 0.047652, 0.375204]"
Fc1ccc(-c2csc(-c3nccn3CC3CCOC3)n2)cc1,"[-0.168461, 0.304152, -0.229952, -0.09336, 0.02062, 0.180446, -0.278176, 0.103208, 0.102966, 0.187406, -0.415708, -0.028019, -0.117971, 0.026, -0.076817, -0.012013, -0.190323, 0.072396, -0.308747, 0.033782, -0.350142, -0.082511, -0.230282, 0.140776, 0.111022, 0.167955, 0.120917, 0.134663, 0.088188, 0.088556, 0.058907, 0.084884, 0.087692, 0.062999, 0.038905, 0.050008, 0.065618, 0.110656, 0.139756]"
COC(CS(=O)(=O)c1ccc(C(=O)C2CC2)cc1)OC,"[-0.131287, -0.291106, 0.366583, -0.417887, 1.099104, -0.583433, -0.589676, -0.109653, -0.051848, -0.114436, 0.001447, 0.442251, -0.472163, -0.142309, -0.201315, -0.203113, -0.108732, -0.075998, -0.305714, -0.124321, 0.088878, 0.089534, 0.106031, 0.036733, 0.175973, 0.158137, 0.120451, 0.124162, 0.103358, 0.122571, 0.121152, 0.122629, 0.120844, 0.124796, 0.126527, 0.074881, 0.092055, 0.104897]"
O=C1c2c(O)ccc(O)c2CC(C2(C)OCCO2)C1,"[-0.484892, 0.485999, -0.200218, 0.303568, -0.481595, -0.247578, -0.193573, 0.228519, -0.497624, 0.019358, -0.172652, -0.078542, 0.465434, -0.473722, -0.340989, 0.039722, 0.039043, -0.337298, -0.285332, 0.401613, 0.130381, 0.128868, 0.394115, 0.099126, 0.09382, 0.079526, 0.132449, 0.133884, 0.131846, 0.063653, 0.064076, 0.060714, 0.068294, 0.116537, 0.113472]"
CC1CC1C(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12,"[-0.341064, 0.057353, -0.251068, -0.192887, 0.5743, -0.562309, -0.395282, 0.132913, -0.028899, 0.436999, -0.549737, -0.155751, -0.063604, 0.047581, -0.301585, 0.038641, -0.062823, -0.170545, 0.219444, -0.200716, -0.077687, -0.121754, -0.092077, -0.087056, 0.107787, 0.108575, 0.110643, 0.083145, 0.123654, 0.123469, 0.105424, 0.311263, 0.107655, 0.077303, 0.05892, 0.064768, 0.084121, 0.049203, 0.078487, 0.082182, 0.141445, 0.110266, 0.109839, 0.109465]"
N#Cc1ccccc1C(=O)C1CCC(C(=O)O)CC1,"[-0.422879, 0.272004, 0.020207, -0.09391, -0.089994, -0.052249, -0.118027, -0.034595, 0.429955, -0.434998, -0.092219, -0.141126, -0.136173, -0.114446, 0.672872, -0.569824, -0.567656, -0.131974, -0.144883, 0.125906, 0.118819, 0.11235, 0.124677, 0.096049, 0.082168, 0.082375, 0.079624, 0.082804, 0.093465, 0.424406, 0.08752, 0.083518, 0.07086, 0.085373]"
CC1(C)CCCN1S(=O)(=O)N1CCCC(C(=O)O)C1,"[-0.419627, 0.342733, -0.419365, -0.194031, -0.136149, 0.006367, -0.362114, 1.181876, -0.569032, -0.583455, -0.300765, -0.008504, -0.142287, -0.138893, -0.127265, 0.670341, -0.548782, -0.554051, -0.019691, 0.114179, 0.106422, 0.116296, 0.119911, 0.115511, 0.120868, 0.088935, 0.09556, 0.07832, 0.089672, 0.069546, 0.058832, 0.061887, 0.086618, 0.081456, 0.080047, 0.079385, 0.087023, 0.106709, 0.420932, 0.073528, 0.071057]"
CCCN(CCC)[C@@H]1CCn2ccc(CO)c2C1,"[-0.320565, -0.100618, -0.030756, -0.240172, -0.03401, -0.096788, -0.32437, 0.119761, -0.202298, -0.015364, 0.002497, -0.136407, -0.274361, -0.086625, 0.118099, -0.554683, 0.090962, -0.23543, 0.097341, 0.096279, 0.09605, 0.067583, 0.066192, 0.064928, 0.045849, 0.063978, 0.048083, 0.067636, 0.06445, 0.097094, 0.096529, 0.09825, 0.046228, 0.088286, 0.09356, 0.078983, 0.069639, 0.112052, 0.126592, 0.029549, 0.055351, 0.362499, 0.096105, 0.092041]"
CC(=O)c1c(C)nn(C(=O)N(C)c2ccc(C)cc2)c1C,"[-0.46423, 0.539119, -0.502227, -0.295138, 0.272439, -0.389995, -0.35038, -0.029008, 0.563492, -0.538088, -0.139869, -0.219085, 0.162322, -0.158908, -0.153328, 0.152293, -0.373689, -0.149337, -0.174818, 0.235189, -0.39835, 0.141015, 0.138982, 0.140521, 0.134444, 0.127607, 0.135194, 0.120552, 0.105155, 0.119123, 0.126458, 0.111219, 0.117309, 0.117228, 0.118477, 0.112881, 0.124261, 0.140778, 0.135856, 0.144535]"
CC1CC(C)(C)CC(NCC(F)(F)F)(C(N)=O)C1,"[-0.364028, 0.098461, -0.224127, 0.23668, -0.387421, -0.393559, -0.240508, 0.146256, -0.430184, -0.19846, 0.761809, -0.255771, -0.270164, -0.250555, 0.571554, -0.677185, -0.569074, -0.237374, 0.108468, 0.100007, 0.099989, 0.038949, 0.07864, 0.08621, 0.107114, 0.101822, 0.108934, 0.103888, 0.103688, 0.110196, 0.083584, 0.090389, 0.262342, 0.12357, 0.12186, 0.328622, 0.348503, 0.090868, 0.086006]"
O=C(O)c1noc(Cc2cccc(Br)c2)n1,"[-0.498879, 0.648624, -0.519452, 0.197143, -0.226648, -0.081793, 0.43439, -0.268532, 0.13649, -0.152689, -0.056814, -0.14839, 0.127401, -0.134809, -0.201558, -0.458429, 0.43286, 0.142638, 0.145873, 0.113969, 0.112716, 0.126309, 0.129578]"
CCCC1(CC(=O)O)OCCc2c1[nH]c1ccccc21,"[-0.322622, -0.064898, -0.218945, 0.273328, -0.381147, 0.720399, -0.559964, -0.556441, -0.31632, 0.066893, -0.176215, -0.073073, 0.054747, -0.322806, 0.166308, -0.201696, -0.111947, -0.136996, -0.132198, -0.037968, 0.101618, 0.105772, 0.096874, 0.067561, 0.05505, 0.096615, 0.0905, 0.139392, 0.128802, 0.419595, 0.046749, 0.07322, 0.086327, 0.095079, 0.303132, 0.120587, 0.10011, 0.100048, 0.104526]"
COc1ccc(F)c(Cn2ccnc2-c2cccc(O)c2)c1F,"[-0.129948, -0.205652, 0.127185, -0.184354, -0.221785, 0.240733, -0.143636, -0.150755, -0.030245, -0.010739, -0.133096, -0.047084, -0.481773, 0.236101, 0.045666, -0.164123, -0.068223, -0.23121, 0.340429, -0.516529, -0.29509, 0.15581, -0.128209, 0.115081, 0.101669, 0.104847, 0.139362, 0.148336, 0.113659, 0.102369, 0.13546, 0.122151, 0.109988, 0.114181, 0.133183, 0.41455, 0.141692]"
Clc1c(C)cc(S(=O)(=O)NC2=NC(CC)CCN2)c(S)c1,"[-0.092863, 0.120598, 0.109111, -0.373402, -0.117018, -0.178618, 1.182277, -0.55034, -0.555175, -0.617474, 0.52954, -0.55937, 0.184758, -0.125204, -0.325962, -0.214574, 0.0408, -0.435346, 0.122405, -0.206497, -0.197701, 0.132505, 0.126204, 0.125154, 0.129451, 0.341249, 0.046295, 0.07097, 0.07055, 0.099569, 0.099815, 0.096809, 0.086058, 0.091037, 0.05157, 0.076262, 0.278587, 0.194241, 0.143727]"
Cc1cc(C)c2c(C3CC3)c(CCC(=O)O)oc2c1,"[-0.372478, 0.174169, -0.264813, 0.145294, -0.360344, -0.121779, -0.093696, -0.001553, -0.24254, -0.228691, 0.175791, -0.169052, -0.296214, 0.698303, -0.535707, -0.562041, -0.217691, 0.209367, -0.288383, 0.115657, 0.11588, 0.115919, 0.110042, 0.11472, 0.115639, 0.114397, 0.080242, 0.112314, 0.116174, 0.109775, 0.113095, 0.103909, 0.108026, 0.129292, 0.128781, 0.413814, 0.134381]"
O=C(OCc1ccccc1)C[C@H]1OO[C@H](C=CC#N)CC1,"[-0.527355, 0.638413, -0.29006, 0.034198, 0.068366, -0.154864, -0.089202, -0.108058, -0.094899, -0.144323, -0.350996, 0.190014, -0.178359, -0.179766, 0.159155, -0.050314, -0.160135, 0.32252, -0.461554, -0.184118, -0.19598, 0.083485, 0.079686, 0.110752, 0.10123, 0.104813, 0.10615, 0.109857, 0.142241, 0.143909, 0.045706, 0.059242, 0.129566, 0.152189, 0.101272, 0.089533, 0.105938, 0.091749]"
CN1CCOC(C)(C(=O)NCCC2(O)CCCC2)C1,"[-0.227869, -0.167981, -0.076332, 0.046962, -0.31802, 0.210286, -0.40943, 0.481071, -0.569036, -0.406802, 0.049641, -0.266846, 0.365201, -0.604271, -0.208753, -0.120733, -0.112962, -0.226226, -0.108605, 0.098131, 0.105035, 0.074172, 0.061035, 0.086131, 0.07768, 0.051785, 0.125449, 0.12749, 0.12357, 0.275034, 0.065227, 0.081396, 0.089857, 0.09272, 0.368991, 0.098493, 0.083608, 0.070194, 0.061562, 0.068315, 0.066387, 0.088822, 0.080396, 0.089947, 0.059279]"
CC(=O)[C@@H]1[C@@H](O)C(=O)N(c2ccc(C(=O)O)cc2)[C@H]1c1ccccc1,"[-0.478722, 0.551734, -0.497102, -0.201338, 0.134972, -0.542658, 0.45965, -0.52721, -0.193987, 0.22152, -0.179042, -0.068779, -0.095195, 0.651793, -0.594199, -0.553228, -0.07357, -0.183712, 0.065757, 0.038624, -0.143469, -0.08935, -0.108432, -0.091765, -0.134298, 0.149377, 0.149377, 0.169389, 0.12276, 0.078236, 0.392676, 0.130536, 0.121076, 0.436141, 0.122968, 0.135517, 0.072202, 0.115044, 0.107277, 0.109554, 0.111441, 0.108438]"
CC(CCSc1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C,"[-0.38935, 0.157599, -0.177627, -0.132554, -0.125196, 0.069684, -0.153374, -0.08304, -0.117779, -0.084807, -0.145059, -0.000457, 0.135457, -0.466928, 0.255035, -0.176745, 0.470275, -0.533053, -0.197339, -0.19393, 0.565717, -0.57363, -0.122343, -0.197582, 0.125733, 0.126672, 0.119061, 0.077052, 0.090612, 0.098248, 0.095531, 0.106283, 0.110831, 0.104747, 0.103908, 0.107801, 0.114065, 0.12152, 0.118958, 0.113222, 0.122798, 0.11236, 0.123212, 0.124412]"
CCOC(=O)C(C)(n1nnc2ccccc12)n1nnc2ccccc12,"[-0.364437, 0.126701, -0.253941, 0.495788, -0.478135, 0.211865, -0.426358, -0.014785, -0.069157, -0.256227, 0.106574, -0.128482, -0.108547, -0.074, -0.163632, 0.089536, -0.023433, -0.071653, -0.234329, 0.105504, -0.12785, -0.104369, -0.069777, -0.163134, 0.09067, 0.117785, 0.121245, 0.119837, 0.07485, 0.074734, 0.154754, 0.146296, 0.146885, 0.128856, 0.110947, 0.109376, 0.121845, 0.131891, 0.112615, 0.112977, 0.120714]"
O=C(NC(C)C)c1ccc(C[N+](OC)=Cc2ccccc2)cc1,"[-0.576407, 0.532947, -0.442805, 0.260544, -0.390619, -0.396181, -0.014598, -0.096312, -0.132248, 0.059291, -0.128633, 0.202411, -0.10637, -0.169356, 0.054629, 0.032226, -0.091088, -0.084362, -0.033139, -0.08696, -0.095319, -0.131349, -0.103874, 0.308251, 0.038746, 0.11465, 0.118258, 0.122174, 0.103587, 0.118079, 0.117494, 0.125635, 0.114886, 0.143047, 0.124106, 0.147956, 0.110454, 0.124271, 0.154636, 0.111547, 0.125194, 0.121862, 0.125244, 0.122409, 0.11872, 0.126368]"
O=C1C2CCCCN2C(=O)N1CN1CCN(c2ccccc2)CC1,"[-0.500528, 0.491203, 0.009549, -0.160937, -0.118341, -0.153216, -0.001748, -0.262407, 0.57905, -0.548825, -0.288774, 0.090741, -0.213812, -0.044052, -0.044503, -0.181058, 0.183937, -0.209538, -0.082706, -0.149583, -0.081475, -0.219545, -0.043074, -0.061036, 0.092694, 0.096158, 0.086504, 0.082411, 0.070619, 0.078474, 0.078236, 0.084993, 0.070324, 0.085854, 0.079659, 0.072875, 0.063432, 0.062562, 0.084836, 0.110504, 0.102276, 0.099409, 0.101948, 0.106647, 0.079302, 0.05913, 0.091936, 0.069896]"
Cc1ccc2c(c1)=NC(C(C(C)C)n1cnnc1)N=2,"[-0.384321, 0.192458, -0.110826, -0.142625, 0.209326, 0.217164, -0.239593, -0.413152, 0.184432, 0.035982, 0.074491, -0.365216, -0.364608, -0.016017, 0.062869, -0.278821, -0.27691, 0.07267, -0.402885, 0.131018, 0.127581, 0.130608, 0.122442, 0.129518, 0.130751, 0.099139, 0.088154, 0.063737, 0.108039, 0.120459, 0.104323, 0.106811, 0.105578, 0.115748, 0.133193, 0.128482]"
O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,"[-0.414587, 0.343804, -0.105126, -0.1212, 0.128016, 0.036373, -0.128998, -0.0906, -0.105123, -0.089738, -0.140644, -0.176489, -0.279943, 0.310337, -0.354403, -0.00137, -0.077581, -0.209253, -0.068827, 0.052694, -0.309216, 0.043896, -0.079245, 0.030758, 0.132022, 0.107241, 0.105981, 0.104144, 0.10241, 0.108088, 0.311718, 0.092821, 0.078649, 0.086013, 0.04722, 0.057859, 0.073183, 0.051088, 0.075044, 0.06755, 0.047005, 0.089718, 0.068712]"
O=C(OC)c1c(N(C)C)c2c(nc1CC)-c1c(cccc1)CC2,"[-0.523391, 0.596343, -0.25143, -0.127869, -0.23965, 0.148711, -0.13201, -0.218896, -0.224587, -0.049949, 0.173608, -0.370775, 0.251567, -0.144976, -0.314778, -0.023732, 0.080858, -0.162905, -0.092408, -0.109296, -0.110808, -0.161426, -0.149185, 0.104016, 0.104369, 0.110291, 0.081337, 0.098074, 0.111968, 0.082125, 0.101149, 0.106466, 0.089914, 0.094588, 0.100274, 0.099828, 0.102502, 0.107369, 0.102941, 0.103084, 0.101922, 0.087881, 0.092986, 0.084236, 0.089663]"
C=C[C@@H]1CC(C(=O)O)=C[C@@H](OC(C)C)[C@@H]1NC(C)=O,"[-0.332498, -0.053173, -0.020145, -0.179528, -0.076906, 0.644999, -0.53731, -0.534188, -0.145895, 0.137491, -0.324592, 0.288587, -0.41268, -0.396183, 0.094088, -0.453874, 0.633017, -0.483738, -0.595965, 0.140005, 0.130512, 0.091102, 0.080328, 0.095011, 0.101444, 0.405216, 0.122864, 0.05159, 0.029044, 0.107993, 0.123742, 0.120783, 0.115944, 0.121781, 0.113315, 0.076956, 0.279541, 0.136501, 0.153767, 0.15105]"
S1C(N=C(N)[C@@H]2Oc3c(cccc3)OC2)=NCC1,"[-0.160518, 0.378028, -0.555044, 0.461277, -0.598645, 0.070569, -0.251129, 0.142716, 0.136902, -0.192696, -0.11148, -0.111781, -0.197441, -0.227284, -0.002905, -0.457262, 0.051013, -0.151182, 0.345557, 0.325135, 0.092826, 0.133759, 0.105028, 0.105622, 0.133283, 0.087046, 0.102289, 0.071538, 0.071161, 0.101784, 0.101836]"
S=c1n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c2n1C,"[-0.530106, 0.275354, -0.172617, 0.254164, -0.330422, 0.119624, 0.058235, -0.560659, 0.126033, -0.56089, 0.13918, -0.547923, 0.304771, -0.554488, 0.61713, -0.696058, -0.471535, 0.519828, -0.562796, -0.18341, 0.041386, -0.215823, 0.064662, 0.05646, 0.05941, 0.049763, 0.376136, 0.055224, 0.391685, 0.062569, 0.375451, 0.365745, 0.361308, 0.351802, 0.13513, 0.113172, 0.112507]"
OCCCC[C@@H]1NC[C@@H]2CCC[N@@+]3(O)CCC[C@H]1[C@H]23,"[-0.573078, 0.122034, -0.149909, -0.135854, -0.184511, 0.133984, -0.465761, -0.02448, -0.044983, -0.165201, -0.140228, -0.108548, 0.290467, -0.377962, -0.098996, -0.144195, -0.154185, -0.069949, 0.038106, 0.378565, 0.039778, 0.037254, 0.074598, 0.083294, 0.078268, 0.064475, 0.091891, 0.053388, 0.055931, 0.243871, 0.083569, 0.070496, 0.086397, 0.09988, 0.079177, 0.112819, 0.091863, 0.125228, 0.12093, 0.393539, 0.115819, 0.123702, 0.114296, 0.089669, 0.094987, 0.086093, 0.081139, 0.082332]"
Cn1cc(-c2csc(N=C(N)N)n2)cc1C=O,"[-0.238827, 0.077246, -0.083015, -0.034137, 0.19796, -0.29814, -0.005181, 0.368025, -0.635816, 0.698449, -0.706813, -0.684298, -0.47681, -0.208034, -0.013669, 0.273094, -0.450079, 0.131175, 0.117598, 0.117451, 0.120434, 0.159868, 0.356585, 0.358548, 0.328764, 0.348323, 0.142399, 0.038898]"
O=C(NC1CC1)c1ccc(Oc2nccnc2N2CCCCC2)cc1,"[-0.564927, 0.524013, -0.430432, 0.156496, -0.269504, -0.265694, -0.06202, -0.098969, -0.198188, 0.268435, -0.23384, 0.296115, -0.358773, -0.000289, 0.011018, -0.363988, 0.193014, -0.151992, -0.028692, -0.150174, -0.119002, -0.144073, -0.014951, -0.197575, -0.080567, 0.293819, 0.085811, 0.120289, 0.118734, 0.118009, 0.117621, 0.111123, 0.137272, 0.096908, 0.098652, 0.06044, 0.083705, 0.082648, 0.076611, 0.06552, 0.066093, 0.074604, 0.083824, 0.072039, 0.058572, 0.140146, 0.122118]"
CC(=C[C@H](C)[C@@H](C)O)CC[C@@H](O)Cc1cc(=O)c(C)c(O)o1,"[-0.364662, 0.148266, -0.236334, 0.018697, -0.356912, 0.279268, -0.416955, -0.587559, -0.174458, -0.202269, 0.270144, -0.575394, -0.276033, 0.323995, -0.385416, 0.441669, -0.542908, -0.204161, -0.311021, 0.449133, -0.48498, -0.25238, 0.112494, 0.114965, 0.112181, 0.083735, 0.057132, 0.114945, 0.098655, 0.099002, 0.039358, 0.112297, 0.119345, 0.114171, 0.367024, 0.075595, 0.076157, 0.088344, 0.080856, 0.023763, 0.37545, 0.124931, 0.115949, 0.161632, 0.114681, 0.117528, 0.118582, 0.421499]"
C[C@@H](N)[P@@](=O)(O)N[C@H](Cc1ccccc1)C(=O)O,"[-0.367196, -0.002586, -0.679983, 1.207355, -0.811986, -0.654732, -0.648447, 0.062743, -0.232209, 0.104189, -0.15756, -0.09813, -0.112954, -0.097577, -0.155584, 0.64938, -0.57865, -0.52891, 0.12301, 0.115915, 0.130297, 0.111302, 0.30291, 0.315347, 0.393319, 0.322902, 0.076895, 0.111951, 0.108229, 0.112469, 0.109305, 0.109088, 0.110357, 0.109941, 0.439601]"
Cc1c(C(=O)O)sc(=S)n1-c1ccccc1,"[-0.405415, 0.288793, -0.27327, 0.66868, -0.558947, -0.540905, 0.103949, 0.169973, -0.442146, -0.096191, 0.168534, -0.154308, -0.07922, -0.089838, -0.078194, -0.154953, 0.154507, 0.14964, 0.140958, 0.427785, 0.130374, 0.112832, 0.110144, 0.113216, 0.134001]"
O1c2c(cc3c(c2)C2[N+](C)=CC4=C(OC)C(OC)C=CC4=C2C3)OC1,"[-0.246528, 0.15745, 0.172011, -0.246686, 0.073963, -0.035202, -0.240342, 0.045742, 0.074298, -0.240024, 0.110521, -0.165032, 0.262068, -0.147606, -0.139898, 0.107495, -0.256703, -0.133964, -0.155389, -0.102282, 0.011759, 0.020692, -0.202222, -0.242807, 0.219489, 0.150652, 0.139413, 0.089328, 0.137682, 0.13611, 0.142005, 0.135039, 0.113022, 0.120144, 0.123237, 0.069729, 0.113391, 0.092209, 0.091802, 0.126696, 0.122091, 0.115575, 0.112905, 0.083438, 0.084731]"
S(C1=NC2(c3c(ccc(C#N)c3)OC(C)(C)C2)C(=O)N1)C,"[-0.026877, 0.322423, -0.478233, 0.143773, -0.078058, 0.265969, -0.202877, -0.082404, 0.018336, 0.275732, -0.466095, -0.111012, -0.271503, 0.394341, -0.424596, -0.431529, -0.274435, 0.520451, -0.502921, -0.437057, -0.336396, 0.139659, 0.12396, 0.125018, 0.126591, 0.126036, 0.12877, 0.124051, 0.130629, 0.126402, 0.126027, 0.112274, 0.345716, 0.158821, 0.144781, 0.144233]"
C#CCN(CC)c1c(N)n(CCCC)c(=O)[nH]c1=O,"[-0.393844, 0.032672, -0.00906, -0.171987, 0.029254, -0.365605, -0.233032, 0.370703, -0.621917, -0.233211, -0.013332, -0.156625, -0.068202, -0.323595, 0.649375, -0.600715, -0.495003, 0.507481, -0.537726, 0.245571, 0.081757, 0.098145, 0.064559, 0.04745, 0.117107, 0.106443, 0.099494, 0.33482, 0.333408, 0.101353, 0.076476, 0.087416, 0.071711, 0.061977, 0.068901, 0.097085, 0.100477, 0.098093, 0.342126]"
CNc1c(NS(=O)(=O)c2cccs2)c(=O)oc2ccccc12,"[-0.17866, -0.251419, 0.19177, -0.121649, -0.489301, 1.171124, -0.569115, -0.56616, -0.238788, -0.065316, -0.103732, -0.149861, 0.154064, 0.513836, -0.539874, -0.260129, 0.259455, -0.199816, -0.057257, -0.122051, -0.108859, -0.115309, 0.108762, 0.111516, 0.105775, 0.292254, 0.317971, 0.146879, 0.136888, 0.1602, 0.136223, 0.108447, 0.11296, 0.109172]"
CCC(CC)CCN1C(=O)COc2ccc(CN)cc21,"[-0.325389, -0.107579, 0.030395, -0.105206, -0.327024, -0.193377, -0.018645, -0.154402, 0.483271, -0.536813, -0.071086, -0.227107, 0.160337, -0.195048, -0.157734, 0.055055, 0.031301, -0.679882, -0.233102, 0.079207, 0.101222, 0.100111, 0.098049, 0.062356, 0.062331, 0.043454, 0.068009, 0.069276, 0.098743, 0.096539, 0.097, 0.074126, 0.087591, 0.077733, 0.088414, 0.096457, 0.122373, 0.134626, 0.109285, 0.069549, 0.065968, 0.278459, 0.275248, 0.115912]"
COc1cc(OC)c(-c2cnn(C)c(=O)c2CN)c(OC)c1,"[-0.130582, -0.202567, 0.324116, -0.419195, 0.275612, -0.19261, -0.128383, -0.218191, 0.071695, -0.022794, -0.248565, 0.108734, -0.246463, 0.40369, -0.559358, -0.105025, 0.059177, -0.690263, 0.266557, -0.192933, -0.127501, -0.405641, 0.099554, 0.110987, 0.099081, 0.126407, 0.111573, 0.100925, 0.099908, 0.1052, 0.128597, 0.11993, 0.118866, 0.074537, 0.067983, 0.280355, 0.284685, 0.099957, 0.110694, 0.10012, 0.141131]"
CCOC(=O)C(NC(C)=O)(NC1CCCCC1)C(F)(F)F,"[-0.372035, 0.128906, -0.266338, 0.521763, -0.494241, 0.098743, -0.469387, 0.642238, -0.482483, -0.542469, -0.483035, 0.169396, -0.174179, -0.120676, -0.129529, -0.116988, -0.198314, 0.704476, -0.23301, -0.225955, -0.25053, 0.115739, 0.122854, 0.119854, 0.073262, 0.079187, 0.299815, 0.140508, 0.159344, 0.154937, 0.263762, 0.048792, 0.081034, 0.079976, 0.068022, 0.067375, 0.068256, 0.065396, 0.067003, 0.067116, 0.078025, 0.073389]"
COc1cc2c(c(OC)c1OC)CC(C(=O)O)=C2C,"[-0.128929, -0.203972, 0.166399, -0.268175, 0.008239, -0.049687, 0.121694, -0.182742, -0.132715, 0.015601, -0.215951, -0.140764, -0.179066, -0.160735, 0.644479, -0.580134, -0.550666, 0.16173, -0.374527, 0.101338, 0.096452, 0.088176, 0.129955, 0.101972, 0.09997, 0.089876, 0.108383, 0.097866, 0.098557, 0.116681, 0.115704, 0.42167, 0.126354, 0.126324, 0.130648]"
Cc1nc2c3c(F)cccc3nn2c(C)c1CC(=O)O,"[-0.402746, 0.295268, -0.411686, 0.261955, -0.235497, 0.309859, -0.152283, -0.279081, -0.043193, -0.199648, 0.198287, -0.385234, 0.107348, 0.21489, -0.399653, -0.088894, -0.300451, 0.698989, -0.553529, -0.55767, 0.132011, 0.140193, 0.131429, 0.141976, 0.108261, 0.124544, 0.141697, 0.147876, 0.147398, 0.142779, 0.141028, 0.423776]"
CC(C)COC1CC(OC(=O)c2ncn(-c3ccccc3)n2)C1(C)C,"[-0.365393, 0.093592, -0.360922, 0.024673, -0.291048, 0.14712, -0.278835, 0.166087, -0.263951, 0.558893, -0.505072, 0.177016, -0.404546, 0.104493, 0.123459, 0.142653, -0.17522, -0.074552, -0.100237, -0.072365, -0.158497, -0.310112, 0.112785, -0.370494, -0.383973, 0.104639, 0.099278, 0.102314, 0.051306, 0.102527, 0.100861, 0.104572, 0.050356, 0.050493, 0.037586, 0.125237, 0.102567, 0.058408, 0.135349, 0.121847, 0.112839, 0.106221, 0.113721, 0.128512, 0.112439, 0.106027, 0.11015, 0.107653, 0.108095, 0.111453]"
O=C(Oc1ccc(-c2[n+](C)c3n(c(NC(=O)C)ccc3)c2)cc1)NC,"[-0.598705, 0.712289, -0.302564, 0.292657, -0.192274, -0.102361, -0.003218, 0.128002, -0.022303, -0.213816, 0.254462, -0.014103, 0.337194, -0.468946, 0.664451, -0.525222, -0.491647, -0.23989, 0.00028, -0.220709, -0.164435, -0.097425, -0.192209, -0.410107, -0.153935, 0.148581, 0.123405, 0.131455, 0.133526, 0.139611, 0.326794, 0.171368, 0.152405, 0.169903, 0.156544, 0.139865, 0.159025, 0.171021, 0.11629, 0.141201, 0.329977, 0.094753, 0.115482, 0.103329]"
S(C[C@](O)(c1[nH]c2c(cc(C#N)cc2)c1)C)CC,"[-0.13732, -0.225052, 0.345349, -0.540381, 0.109618, -0.316111, 0.182523, 0.024746, -0.140063, 0.017482, 0.278477, -0.472903, -0.125902, -0.18619, -0.301304, -0.448, -0.087404, -0.326025, 0.122494, 0.11412, 0.375721, 0.317661, 0.129287, 0.122467, 0.131114, 0.145386, 0.126685, 0.129189, 0.127473, 0.094412, 0.098659, 0.106675, 0.106153, 0.100966]"
Cc1nccc(-c2cccc(N3CCC(N4CC(O)C4)CC3)c2)n1,"[-0.439795, 0.484233, -0.438097, 0.156027, -0.251761, 0.279243, 0.048269, -0.188097, -0.070749, -0.216161, 0.198917, -0.176124, -0.019458, -0.199003, 0.124381, -0.237715, -0.129168, 0.239945, -0.580756, -0.109035, -0.199631, -0.009815, -0.250938, -0.461701, 0.142994, 0.139145, 0.13648, 0.089923, 0.136881, 0.109842, 0.105551, 0.104532, 0.065033, 0.080564, 0.082652, 0.092145, 0.020133, 0.082619, 0.072672, 0.028593, 0.385305, 0.087403, 0.072561, 0.083775, 0.097944, 0.06485, 0.053774, 0.111618]"
CCC(CC)N=CNc1ccc(-c2c[nH]cn2)cc1,"[-0.323578, -0.126378, 0.155856, -0.124994, -0.320487, -0.456017, 0.23272, -0.355415, 0.229583, -0.209718, -0.09605, 0.013296, 0.111124, -0.122795, -0.239036, 0.138413, -0.442047, -0.113713, -0.217976, 0.095981, 0.099687, 0.095806, 0.070182, 0.073861, 0.024245, 0.067893, 0.07426, 0.098351, 0.096827, 0.094629, 0.083837, 0.301358, 0.119461, 0.104768, 0.122463, 0.317982, 0.106777, 0.106592, 0.11225]"
CCOC(=O)c1csc(=O)n1Cc1nnc(C)o1,"[-0.371166, 0.123023, -0.282285, 0.562203, -0.497718, 0.004295, -0.226446, 0.027215, 0.426495, -0.483892, -0.101348, -0.113447, 0.336536, -0.288939, -0.326722, 0.441179, -0.437616, -0.232544, 0.115297, 0.124823, 0.11464, 0.069022, 0.073295, 0.182081, 0.142176, 0.138569, 0.1581, 0.162158, 0.161016]"
O=C(O)C1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21,"[-0.529386, 0.635264, -0.550202, 0.041315, -0.331803, 0.279121, -0.229492, -0.013587, -0.214507, -0.07542, 0.087279, -0.139315, -0.09567, -0.116393, -0.095257, -0.158955, -0.016917, -0.247401, -0.014737, -0.124067, -0.097616, -0.098868, -0.132158, 0.006099, 0.423608, 0.095356, 0.09845, 0.103708, 0.059278, 0.04443, 0.049478, 0.080842, 0.100374, 0.102388, 0.101673, 0.101241, 0.104871, 0.071001, 0.062343, 0.110885, 0.085266, 0.108177, 0.108011, 0.105355, 0.115941]"
NC(=O)c1nc(C(N)c2cccc(C(F)(F)F)c2)no1,"[-0.64222, 0.551649, -0.570092, 0.268757, -0.417122, 0.298042, 0.102423, -0.6953, 0.052318, -0.113747, -0.073041, -0.093684, -0.125885, 0.766983, -0.252445, -0.263608, -0.256328, -0.137822, -0.261332, -0.052658, 0.355193, 0.380658, 0.094997, 0.292567, 0.310596, 0.113541, 0.12183, 0.122371, 0.123358]"
NC(=O)c1cc2c([nH]c1=O)CCCC2NC(=O)CC1(O)CCCCC1,"[-0.693643, 0.614086, -0.613783, -0.228992, -0.024417, -0.121228, 0.250179, -0.354353, 0.527392, -0.583606, -0.204399, -0.110082, -0.19413, 0.156245, -0.445717, 0.593944, -0.579013, -0.380874, 0.37461, -0.611682, -0.225971, -0.108313, -0.124276, -0.110775, -0.206033, 0.354703, 0.332857, 0.127434, 0.325169, 0.109022, 0.102189, 0.086224, 0.08244, 0.095775, 0.076652, 0.069917, 0.3158, 0.092274, 0.137324, 0.366991, 0.069801, 0.094919, 0.069449, 0.067036, 0.060583, 0.064303, 0.070216, 0.050696, 0.096358, 0.086695]"
CCN(C)C(=O)Cn1ncc(N2CCOC(CCN)C2)cc1=O,"[-0.353691, 0.024851, -0.147574, -0.233904, 0.491309, -0.553869, -0.179845, 0.058828, -0.200819, -0.07723, 0.206306, -0.118777, -0.073209, 0.044299, -0.310623, 0.184831, -0.215547, 0.08678, -0.711549, -0.100485, -0.389658, 0.465878, -0.563874, 0.114062, 0.112046, 0.108182, 0.065778, 0.074398, 0.110307, 0.101059, 0.11453, 0.111265, 0.134238, 0.109983, 0.079374, 0.099765, 0.082001, 0.055761, 0.034428, 0.09192, 0.086019, 0.052678, 0.031379, 0.285145, 0.286839, 0.077007, 0.100501, 0.14891]"
C=CCc1cc(OC)c2oc(=O)c3ccc(OC)c4oc(=O)c1c2c34,"[-0.353166, -0.010877, -0.181764, 0.152145, -0.261321, 0.202712, -0.168559, -0.131274, 0.10325, -0.230009, 0.565204, -0.524265, -0.117776, -0.057955, -0.218481, 0.188963, -0.167679, -0.137007, 0.132305, -0.235456, 0.57094, -0.512056, -0.176467, -0.016215, -0.031177, 0.132077, 0.137569, 0.092978, 0.108942, 0.111213, 0.13072, 0.107493, 0.104371, 0.103387, 0.125183, 0.132895, 0.104482, 0.105132, 0.119541]"
Nc1c(-n2ccnc2)ncnc1-n1nnc2ccccc12,"[-0.606753, 0.095165, 0.245873, -0.022008, -0.103676, -0.039576, -0.389923, 0.099949, -0.410204, 0.236325, -0.384894, 0.234035, 0.038655, -0.071759, -0.236076, 0.101624, -0.129445, -0.100152, -0.073356, -0.155599, 0.08931, 0.302251, 0.328618, 0.137646, 0.125686, 0.117223, 0.089467, 0.131575, 0.11337, 0.115048, 0.121599]"
C#CCN(C)CC1CN2CCC1CC2CNS(C)(=O)=O,"[-0.394096, 0.016515, -0.022704, -0.152604, -0.227442, -0.0675, -0.042493, -0.063008, -0.252155, -0.023636, -0.177596, 0.010882, -0.217276, 0.109244, -0.019361, -0.566328, 1.280222, -0.526944, -0.607678, -0.614475, 0.248111, 0.095244, 0.096813, 0.099319, 0.075893, 0.102489, 0.052703, 0.069739, 0.055624, 0.071904, 0.068878, 0.068503, 0.06669, 0.069983, 0.076557, 0.051377, 0.081016, 0.082237, 0.052522, 0.062057, 0.076926, 0.288205, 0.184312, 0.18145, 0.179881]"
O=c1[nH]n2c(=O)cc(-c3ccccc3)[nH]c2c1Cc1cccnc1,"[-0.596995, 0.49142, -0.343724, -0.055584, 0.526563, -0.560138, -0.404313, 0.273941, 0.012226, -0.118376, -0.094666, -0.086165, -0.087761, -0.13205, -0.322988, 0.270968, -0.251827, -0.138668, 0.062077, -0.099851, -0.134665, 0.086569, -0.360691, 0.026782, 0.336009, 0.167844, 0.119665, 0.117754, 0.11279, 0.117359, 0.11822, 0.281703, 0.102484, 0.105489, 0.133884, 0.12957, 0.093198, 0.101947]"
CCCCC1(C)CN(C(C)C(=O)O)c2cc(C)c(C)cc2N1,"[-0.328361, -0.07249, -0.117822, -0.208874, 0.29082, -0.409765, -0.124323, -0.164566, 0.028962, -0.36693, 0.62738, -0.548283, -0.536081, 0.075477, -0.259291, 0.068396, -0.352727, 0.086992, -0.359024, -0.287537, 0.158197, -0.417069, 0.096776, 0.095922, 0.096196, 0.056523, 0.063139, 0.063244, 0.060377, 0.073361, 0.076399, 0.117202, 0.123886, 0.115889, 0.070545, 0.088338, 0.096511, 0.12007, 0.117522, 0.115199, 0.425724, 0.096682, 0.112742, 0.105862, 0.105919, 0.108947, 0.113481, 0.109805, 0.115255, 0.275402]"
Cn1cnnc1SCNC(=O)c1cc2ccccc2o1,"[-0.229482, 0.028548, 0.048865, -0.267911, -0.281892, 0.177399, -0.114113, 0.026675, -0.400625, 0.497384, -0.529038, 0.088166, -0.229379, 0.009876, -0.119277, -0.120946, -0.080405, -0.200659, 0.21193, -0.172658, 0.119033, 0.136732, 0.12574, 0.13542, 0.136305, 0.106791, 0.26997, 0.158377, 0.116353, 0.105322, 0.108947, 0.138552]"
O=C(OCC)C(=O)N1c2c(c3[nH]c(=O)c(=O)[nH]c3cc2)CCC1,"[-0.489644, 0.485468, -0.267898, 0.121685, -0.36676, 0.378377, -0.475506, -0.139481, 0.133553, -0.058054, 0.09879, -0.356316, 0.443529, -0.505909, 0.440109, -0.514454, -0.364311, 0.134769, -0.184733, -0.172134, -0.150139, -0.134424, -0.033437, 0.070489, 0.075989, 0.117179, 0.119944, 0.121419, 0.313295, 0.341769, 0.134168, 0.1367, 0.093356, 0.10084, 0.100204, 0.089542, 0.08204, 0.079985]"
Clc1n2c(nc1C)c1n(C)nc(C)c1nc2CC,"[-0.045969, 0.039765, -0.116978, 0.257448, -0.465191, 0.188948, -0.37504, -0.056695, 0.205027, -0.244783, -0.373389, 0.176426, -0.371747, 0.049265, -0.40408, 0.356978, -0.175934, -0.317608, 0.126878, 0.139859, 0.126427, 0.118978, 0.119961, 0.135321, 0.127643, 0.128253, 0.132175, 0.108272, 0.088824, 0.09488, 0.114156, 0.111935]"
O=C(NC1CCCCC1)C1OC(CCN2CCNCC2)CCC1O,"[-0.576052, 0.507371, -0.426585, 0.155724, -0.182223, -0.11844, -0.126691, -0.112926, -0.18285, 0.008434, -0.305195, 0.208865, -0.220991, -0.028711, -0.199622, -0.052824, -0.017764, -0.435064, -0.012617, -0.060422, -0.195068, -0.202978, 0.217892, -0.593508, 0.295636, 0.058619, 0.08011, 0.075634, 0.06254, 0.069342, 0.063782, 0.063197, 0.068125, 0.065381, 0.07991, 0.075224, 0.081965, 0.028821, 0.084851, 0.081139, 0.042265, 0.069914, 0.06201, 0.073047, 0.069701, 0.036894, 0.243576, 0.067529, 0.038492, 0.074047, 0.061644, 0.085919, 0.096782, 0.090708, 0.081754, 0.053682, 0.370006]"
Clc1c(-c2nn(C)c(=S)n2C)c(Cl)ccc1,"[-0.087947, 0.148223, -0.109301, 0.224791, -0.353209, 0.158628, -0.232415, 0.237959, -0.568986, -0.05855, -0.205002, 0.137832, -0.078509, -0.1627, -0.034022, -0.162902, 0.122634, 0.121724, 0.139424, 0.116485, 0.126277, 0.12694, 0.133763, 0.124341, 0.134521]"
CC(=O)C(C)n1c(=O)c2c(nc3oc(C(C)(C)C)cn23)n(C)c1=O,"[-0.464328, 0.514645, -0.479873, 0.062954, -0.378832, -0.272174, 0.481289, -0.541264, -0.175138, 0.279394, -0.534355, 0.45715, -0.184917, 0.136655, 0.211629, -0.3781, -0.38552, -0.380786, -0.151464, -0.016498, -0.142703, -0.192772, 0.584373, -0.551776, 0.144218, 0.156635, 0.146398, 0.104699, 0.117302, 0.125018, 0.123603, 0.12154, 0.11327, 0.113952, 0.113639, 0.11941, 0.118022, 0.116944, 0.118425, 0.113179, 0.16887, 0.119357, 0.117721, 0.130209]"
CCc1nnc(N(C)Cc2ncnn2C)c(C#N)c1CC,"[-0.322193, -0.135367, 0.122714, -0.186374, -0.230704, 0.252215, -0.081829, -0.227293, -0.105761, 0.238395, -0.467278, 0.14092, -0.355175, 0.16027, -0.252674, -0.115114, 0.294137, -0.441, 0.069257, -0.123946, -0.319298, 0.108027, 0.101883, 0.109756, 0.090524, 0.084587, 0.125422, 0.114844, 0.111235, 0.117438, 0.104623, 0.119602, 0.125791, 0.131659, 0.121578, 0.094005, 0.094673, 0.109119, 0.115063, 0.10627]"
COc1ccc(-c2cc(C(=N)N)c(C(C)C)o2)c(OC)c1,"[-0.127052, -0.220876, 0.296494, -0.275104, -0.084951, -0.139517, 0.192521, -0.293688, -0.169098, 0.538265, -0.807806, -0.69469, 0.193593, 0.056488, -0.354764, -0.35403, -0.177206, 0.264862, -0.194231, -0.122171, -0.389099, 0.103281, 0.102449, 0.112318, 0.134238, 0.116737, 0.153715, 0.313363, 0.328562, 0.342158, 0.063669, 0.108876, 0.109552, 0.104514, 0.107862, 0.105078, 0.109999, 0.100316, 0.107918, 0.103499, 0.133955]"
O=C(c1ccc(OC)cc1)C1=C(O)N(C(C)C)CCC1=O,"[-0.523228, 0.456784, -0.062851, -0.059746, -0.227629, 0.278993, -0.214485, -0.13173, -0.251834, -0.06119, -0.426854, 0.461702, -0.454885, -0.207021, 0.225802, -0.397744, -0.394347, 0.00627, -0.275517, 0.456061, -0.531394, 0.098043, 0.127015, 0.094416, 0.098126, 0.109385, 0.118378, 0.110279, 0.394778, 0.045766, 0.126457, 0.120385, 0.12304, 0.127719, 0.119255, 0.12348, 0.08795, 0.078998, 0.110602, 0.120771]"
Clc1c(C#N)c(NCC)c(C#N)c(NCC)c1C#N,"[-0.02292, 0.150537, -0.16027, 0.27824, -0.452551, 0.262596, -0.318317, 0.076351, -0.359513, -0.225293, 0.286981, -0.445861, 0.260875, -0.319498, 0.077792, -0.36002, -0.156249, 0.275501, -0.451395, 0.287609, 0.076772, 0.076493, 0.127244, 0.116454, 0.116654, 0.288397, 0.07621, 0.076792, 0.127721, 0.116472, 0.116195]"
CC=C(C)c1nnc(NC(=O)c2cccs2)s1,"[-0.326059, -0.049678, 0.04947, -0.361929, 0.121936, -0.229042, -0.258086, 0.30883, -0.410675, 0.557787, -0.491415, -0.158469, -0.085137, -0.111658, -0.157973, 0.098361, -0.054577, 0.120412, 0.117978, 0.11259, 0.093985, 0.120903, 0.125711, 0.119817, 0.316115, 0.137567, 0.133986, 0.159249]"
CC(=O)c1c(O)oc(O)c(C(=O)Nc2cccc(N=CNN)c2)c1=O,"[-0.445342, 0.535618, -0.438682, -0.434627, 0.617081, -0.514949, -0.303642, 0.565874, -0.44602, -0.430713, 0.574598, -0.532046, -0.421262, 0.265177, -0.23293, -0.070778, -0.212332, 0.247637, -0.442643, 0.21926, -0.21752, -0.533116, -0.301639, 0.463876, -0.479567, 0.149434, 0.163322, 0.164719, 0.403732, 0.432784, 0.287982, 0.120017, 0.101979, 0.115128, 0.087292, 0.269852, 0.266136, 0.274966, 0.131343]"
O1O[C@]2(C)O[C@]3(C)O[C@@]1(C)[C@@]2(Cc1ccccc1)CC3,"[-0.219554, -0.217801, 0.433138, -0.430075, -0.399791, 0.508821, -0.446892, -0.400804, 0.424731, -0.439059, -0.076543, -0.200036, 0.109167, -0.151518, -0.097901, -0.109905, -0.097672, -0.14266, -0.133458, -0.262949, 0.136045, 0.143676, 0.137156, 0.13738, 0.135789, 0.134843, 0.142902, 0.148913, 0.140388, 0.094586, 0.097355, 0.104546, 0.102834, 0.102883, 0.103797, 0.107108, 0.088968, 0.086067, 0.102085, 0.103442]"
CN(CC#N)C1CCN(c2cccc(OC(F)(F)F)c2)C1=O,"[-0.240083, -0.155351, -0.073215, 0.310591, -0.457208, -0.003554, -0.194983, -0.014795, -0.156518, 0.219615, -0.20614, -0.044468, -0.235898, 0.296934, -0.398009, 0.96907, -0.257883, -0.257657, -0.264901, -0.303633, 0.473315, -0.506705, 0.106968, 0.093335, 0.111208, 0.12762, 0.107264, 0.074659, 0.099989, 0.092127, 0.084863, 0.079981, 0.12996, 0.115246, 0.134264, 0.143991]"
O=C(O[C@H]1[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@](C)([C@]23OC3)CC1)C,"[-0.560102, 0.68445, -0.300391, 0.147655, 0.061884, -0.306243, 0.171377, -0.279267, 0.166692, -0.377429, -0.16296, -0.179827, 0.086675, -0.386392, 0.077295, -0.38287, 0.147307, -0.28674, -0.103669, -0.166958, -0.193412, -0.498418, 0.05013, 0.060134, 0.053608, 0.112696, 0.115589, 0.112951, 0.11281, 0.084167, 0.07788, 0.077639, 0.08068, 0.107785, 0.106796, 0.110258, 0.115035, 0.112055, 0.110999, 0.109064, 0.112734, 0.085415, 0.080276, 0.099112, 0.085023, 0.148886, 0.161076, 0.158546]"
Fc1nccc2c1C(=O)N(C)Cc1n-2cnc1C(=O)OC(C)(C)C,"[-0.140788, 0.457788, -0.421051, 0.154166, -0.250414, 0.230205, -0.262861, 0.484525, -0.527821, -0.109617, -0.221729, -0.093631, 0.099852, -0.065191, 0.122248, -0.367499, -0.052402, 0.57981, -0.527213, -0.311269, 0.44622, -0.423125, -0.440781, -0.437654, 0.107108, 0.146763, 0.106826, 0.115168, 0.124919, 0.127423, 0.098686, 0.126143, 0.123182, 0.122585, 0.12227, 0.125148, 0.125303, 0.129264, 0.128734, 0.124054, 0.124655]"
CS(=O)(=O)Nc1nccc(C#N)c1OC1CC1,"[-0.533285, 1.298789, -0.573673, -0.597381, -0.546189, 0.318482, -0.367289, 0.101384, -0.192263, 0.014054, 0.299083, -0.4177, 0.091605, -0.247553, 0.147034, -0.261134, -0.269593, 0.19374, 0.203044, 0.179618, 0.332911, 0.100863, 0.141061, 0.074625, 0.135832, 0.120235, 0.12926, 0.12444]"
O=C(C1COCCO1)N1CCc2cc(Cl)cc(Cl)c2C1,"[-0.520613, 0.431778, 0.046633, -0.002637, -0.272941, 0.021839, 0.020224, -0.276804, -0.16749, -0.035215, -0.19223, 0.104818, -0.225337, 0.177506, -0.128512, -0.239165, 0.130214, -0.102788, -0.03842, -0.056065, 0.070613, 0.08851, 0.06101, 0.052275, 0.071109, 0.084107, 0.056749, 0.088328, 0.083139, 0.101124, 0.106779, 0.132008, 0.148855, 0.097116, 0.083483]"
CC(C)N1CCC(c2ccnc3c(C(=O)N4CCCC4)ncn23)CC1,"[-0.39649, 0.203487, -0.38712, -0.247462, -0.03124, -0.17187, -0.031826, 0.208518, -0.267867, 0.140585, -0.362971, 0.217229, -0.047564, 0.48801, -0.562781, -0.172239, -0.009045, -0.143005, -0.132611, -0.017327, -0.368375, 0.064459, -0.057198, -0.173168, -0.01856, 0.10843, 0.105103, 0.115254, 0.03785, 0.11214, 0.105579, 0.106466, 0.074824, 0.044788, 0.084439, 0.087728, 0.072321, 0.141594, 0.091376, 0.076683, 0.062517, 0.081742, 0.076479, 0.081594, 0.07371, 0.06253, 0.065838, 0.11932, 0.08216, 0.08654, 0.074728, 0.044699]"
NCCCC(=O)COc1ccccc1Br,"[-0.715476, 0.074403, -0.156226, -0.256857, 0.496996, -0.508477, -0.056663, -0.218306, 0.210367, -0.219125, -0.066759, -0.123434, -0.119915, -0.003845, -0.119081, 0.284183, 0.285464, 0.059869, 0.059402, 0.06827, 0.07095, 0.130421, 0.114256, 0.107568, 0.104381, 0.136198, 0.116815, 0.117074, 0.12755]"
COc1cc2[nH]c(=O)n(C(C)(C)CO)c2cc1OC,"[-0.133668, -0.19663, 0.146791, -0.321631, 0.150047, -0.436024, 0.612552, -0.611433, -0.245443, 0.316996, -0.410887, -0.410329, 0.042485, -0.547339, 0.099701, -0.310018, 0.144238, -0.198824, -0.126409, 0.095625, 0.095405, 0.110495, 0.139515, 0.341021, 0.120941, 0.127784, 0.115415, 0.114779, 0.120933, 0.128239, 0.060216, 0.062643, 0.383087, 0.119807, 0.094764, 0.096121, 0.109035]"
Cc1occc1C1C(N)CCCN1Cc1ccccc1,"[-0.392995, 0.227422, -0.180468, 0.001329, -0.242714, -0.101687, 0.067382, 0.175014, -0.710738, -0.189678, -0.137479, -0.023685, -0.210531, -0.077871, 0.090453, -0.15815, -0.094929, -0.112527, -0.099776, -0.139446, 0.123061, 0.121707, 0.138879, 0.11252, 0.139882, 0.04334, 0.044422, 0.272523, 0.282028, 0.075636, 0.075203, 0.079659, 0.065414, 0.055906, 0.042954, 0.052665, 0.075786, 0.10279, 0.099608, 0.100597, 0.102147, 0.104349]"
CCCC(=O)N=c1sc2cc(NC(C)=O)ccc2n1CCOC,"[-0.328495, -0.056921, -0.269058, 0.613341, -0.526797, -0.55913, 0.32031, -0.003891, -0.010671, -0.207417, 0.22584, -0.459716, 0.642734, -0.480036, -0.593278, -0.179641, -0.158728, 0.11611, -0.078736, -0.061781, 0.039933, -0.250305, -0.138081, 0.097444, 0.097162, 0.097541, 0.068038, 0.067221, 0.113846, 0.114003, 0.136492, 0.322259, 0.156311, 0.156827, 0.141855, 0.129691, 0.108751, 0.091224, 0.10377, 0.076279, 0.05687, 0.107427, 0.076091, 0.085316]"
CC(C)CC(NC(=O)C(C)N)C(=O)NCC(=O)O,"[-0.362714, 0.126623, -0.364767, -0.194162, 0.033713, -0.445668, 0.536465, -0.574823, 0.136429, -0.391094, -0.670993, 0.503049, -0.555077, -0.387983, -0.124146, 0.669831, -0.568775, -0.530176, 0.101772, 0.100021, 0.10365, 0.051805, 0.101988, 0.102441, 0.106775, 0.07966, 0.091435, 0.067856, 0.301781, 0.059867, 0.111482, 0.115686, 0.111383, 0.291275, 0.290075, 0.289459, 0.126192, 0.133685, 0.425981]"
COC(=O)C(OC)(OC)C1OC(=O)C(OC)(OC)C1O,"[-0.125874, -0.218879, 0.499573, -0.487852, 0.24939, -0.280182, -0.121254, -0.261288, -0.124356, 0.033371, -0.280559, 0.516426, -0.474369, 0.235942, -0.262734, -0.126204, -0.300967, -0.115524, 0.106138, -0.529018, 0.111082, 0.117282, 0.10775, 0.11151, 0.093155, 0.093492, 0.101989, 0.093206, 0.105919, 0.090563, 0.097689, 0.105083, 0.093324, 0.10878, 0.092685, 0.09036, 0.089608, 0.364742]"
S1C(N)=NC(c2cc(NC(=O)c3ncccc3)ccc2)(C)C1,"[-0.15538, 0.414676, -0.654395, -0.526916, 0.298835, 0.056085, -0.249664, 0.255677, -0.396194, 0.494864, -0.518414, 0.109336, -0.342194, 0.093402, -0.135236, -0.030849, -0.137358, -0.209298, -0.075005, -0.153075, -0.40441, -0.19878, 0.3402, 0.344146, 0.121815, 0.287987, 0.091459, 0.122156, 0.113711, 0.128647, 0.127153, 0.104864, 0.101885, 0.123492, 0.122718, 0.115089, 0.112257, 0.106713]"
Cc1c(C#N)c2ncn(CCCN(C)C)c(=O)c2n1-c1ccccc1,"[-0.402391, 0.230892, -0.181882, 0.319504, -0.473391, 0.165915, -0.408714, 0.200242, -0.110977, -0.028259, -0.175697, -0.024937, -0.12527, -0.22786, -0.229904, 0.444041, -0.536286, -0.101262, -0.047247, 0.168537, -0.167261, -0.082678, -0.098217, -0.082708, -0.139435, 0.149568, 0.146899, 0.140245, 0.101449, 0.071647, 0.094825, 0.09203, 0.081202, 0.049382, 0.073244, 0.095938, 0.075285, 0.098965, 0.075271, 0.096546, 0.095476, 0.123697, 0.107639, 0.107702, 0.112716, 0.125519]"
Cc1c(I)cnc(Cl)c1F,"[-0.360479, 0.087403, -0.043568, -0.056823, 0.067329, -0.317658, 0.174254, -0.08982, 0.143374, -0.116873, 0.136002, 0.134085, 0.136403, 0.106373]"
CN(C)C(=C1N=C(c2ccccc2)OC1=O)N1CCOCC1,"[-0.224376, -0.13175, -0.232144, 0.266114, -0.152302, -0.432786, 0.346575, -0.005647, -0.110212, -0.101692, -0.094799, -0.09753, -0.115599, -0.304388, 0.525982, -0.543871, -0.052304, -0.081014, 0.039995, -0.305607, 0.040568, -0.076171, 0.107985, 0.103141, 0.102822, 0.108336, 0.101863, 0.100672, 0.111682, 0.108382, 0.104829, 0.108783, 0.115713, 0.08699, 0.099971, 0.083083, 0.059511, 0.084609, 0.054797, 0.090622, 0.109168]"
Cc1ccncc1C(=O)c1c(F)c(F)c(F)c(F)c1F,"[-0.382725, 0.19096, -0.204344, 0.11049, -0.339764, 0.090031, -0.147367, 0.460326, -0.426154, -0.251013, 0.201671, -0.097129, 0.064508, -0.088286, 0.124901, -0.082608, 0.067009, -0.090171, 0.194634, -0.102159, 0.126897, 0.135156, 0.129823, 0.129199, 0.089137, 0.096977]"
O=C(N1Cc2c(cccc2)CC1)C(C(=O)NO)CC(C)C,"[-0.53892, 0.49853, -0.182161, -0.058089, 0.027691, 0.060439, -0.153942, -0.101277, -0.106465, -0.143207, -0.190553, -0.027897, -0.218523, 0.520324, -0.543785, -0.254406, -0.397217, -0.163108, 0.130271, -0.368565, -0.368966, 0.08142, 0.103443, 0.108738, 0.101146, 0.1041, 0.107832, 0.09524, 0.100862, 0.080042, 0.086939, 0.103262, 0.293405, 0.373652, 0.084905, 0.079907, 0.039916, 0.106167, 0.10332, 0.109958, 0.101802, 0.10569, 0.108079]"
Clc1c(C2OC(=O)NC2=O)c([N+]([O-])=O)ccc1,"[-0.066654, 0.119097, -0.0275, 0.031186, -0.3066, 0.722257, -0.535166, -0.529501, 0.535471, -0.477243, 0.033859, 0.581777, -0.364058, -0.363852, -0.117766, -0.04386, -0.116217, 0.127284, 0.387523, 0.139929, 0.132273, 0.137759]"
CC1CN(CCNC(=O)OC(C)(C)C)Cc2cccc(N)c21,"[-0.361686, 0.056613, -0.059952, -0.206917, -0.065389, 0.011077, -0.474286, 0.726069, -0.630586, -0.359481, 0.45544, -0.43932, -0.421181, -0.439906, -0.072811, 0.05569, -0.205784, -0.084829, -0.241557, 0.254215, -0.661616, -0.104069, 0.11324, 0.113099, 0.109407, 0.061296, 0.053884, 0.058639, 0.073004, 0.046631, 0.070114, 0.078425, 0.311181, 0.12883, 0.12249, 0.124898, 0.121182, 0.121608, 0.119977, 0.123479, 0.120963, 0.129247, 0.084053, 0.063506, 0.101205, 0.102289, 0.11339, 0.293294, 0.310936]"
Cc1nccn1C1CCCN(C(=O)C(c2ccccc2)N(C)C)C1,"[-0.41529, 0.332093, -0.47291, -0.051012, -0.155438, -0.064617, 0.124545, -0.186692, -0.138336, -0.020795, -0.195117, 0.463504, -0.522781, -0.047331, 0.063601, -0.143811, -0.088124, -0.100806, -0.088848, -0.127877, -0.125002, -0.231685, -0.238213, -0.090362, 0.148226, 0.130179, 0.120069, 0.114231, 0.131272, 0.070781, 0.085933, 0.08771, 0.090986, 0.081679, 0.091245, 0.066549, 0.061404, 0.106858, 0.106105, 0.103881, 0.104353, 0.109909, 0.104307, 0.096675, 0.078045, 0.103646, 0.10501, 0.075617, 0.08164, 0.064993]"
Cc1nc2c(N)ncnc2n(C2CC(O)C(CO)O2)c1=O,"[-0.400238, 0.209872, -0.312323, -0.066375, 0.443889, -0.620283, -0.501471, 0.295299, -0.472185, 0.3146, -0.20487, 0.314222, -0.297512, 0.227693, -0.597804, 0.074052, 0.049227, -0.544533, -0.33445, 0.429625, -0.479681, 0.138731, 0.135419, 0.141969, 0.355441, 0.337927, 0.084242, 0.056823, 0.125951, 0.114375, 0.056913, 0.366146, 0.062147, 0.077611, 0.052095, 0.367456]"
N=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(O)c21,"[-0.610627, 0.30003, 0.002157, -0.104809, -0.0806, -0.091915, -0.093796, -0.056962, 0.399125, -0.479059, -0.173727, 0.243251, -0.357069, 0.005317, -0.00675, -0.433671, -0.018111, 0.101535, -0.563429, -0.188391, -0.155291, 0.258841, -0.512456, -0.131651, 0.297763, 0.106976, 0.109932, 0.111347, 0.112283, 0.277341, 0.058933, 0.07327, 0.048585, 0.076423, 0.240014, 0.052456, 0.06975, 0.037765, 0.046425, 0.380867, 0.117634, 0.135777, 0.394515]"
O=C(O)CN(c1ccccc1)S(=O)(=O)C(F)(F)F,"[-0.528219, 0.66269, -0.55276, -0.152658, -0.27296, 0.160493, -0.160591, -0.077762, -0.092842, -0.083653, -0.155527, 0.939993, -0.483669, -0.483459, 0.579069, -0.202699, -0.200319, -0.194975, 0.427385, 0.149218, 0.134993, 0.127193, 0.110434, 0.109225, 0.111523, 0.129879]"
Cc1nn(C)c(Cl)c1C(=O)c1cccc(O)c1,"[-0.382961, 0.271558, -0.378345, 0.171109, -0.250085, 0.137005, -0.040399, -0.281121, 0.455519, -0.471397, 0.004219, -0.176197, -0.050131, -0.263073, 0.339116, -0.500657, -0.25649, 0.134236, 0.12982, 0.134144, 0.123086, 0.145433, 0.123649, 0.111356, 0.105704, 0.127214, 0.399435, 0.138253]"
O=c1c2ccccc2nnn1CSc1nncs1,"[-0.489057, 0.449489, -0.099785, -0.077342, -0.077639, -0.059893, -0.137098, 0.173524, -0.230862, -0.044651, -0.008213, -0.066473, -0.032032, 0.097239, -0.223326, -0.168888, -0.01656, 0.083646, 0.124816, 0.117839, 0.118712, 0.130291, 0.140085, 0.137821, 0.15836]"
CC(C)(C(=O)O)n1c(-c2ccc(N)cc2)csc1=O,"[-0.396599, 0.213655, -0.406296, 0.620132, -0.544962, -0.531614, -0.18648, 0.154796, 0.003012, -0.100695, -0.231763, 0.310082, -0.670656, -0.231124, -0.108159, -0.310233, -0.004979, 0.428955, -0.500344, 0.126721, 0.125609, 0.139063, 0.130927, 0.127683, 0.13356, 0.426117, 0.107768, 0.121615, 0.330549, 0.32134, 0.121223, 0.110565, 0.170534]"
Cc1nn(C)c(C)c1-c1nc(N)c2c(n1)CCCC2,"[-0.371915, 0.238668, -0.426437, 0.155667, -0.240402, 0.171344, -0.383044, -0.255694, 0.415369, -0.503215, 0.424419, -0.655471, -0.164471, 0.256326, -0.480926, -0.190781, -0.116435, -0.123017, -0.129358, 0.120144, 0.115441, 0.120197, 0.114942, 0.112515, 0.134171, 0.120615, 0.127927, 0.131415, 0.337594, 0.320253, 0.095061, 0.09353, 0.06989, 0.072342, 0.072428, 0.069588, 0.073631, 0.077687]"
N#Cc1cc2c(n(NS(=O)(=O)c3ccccc3)c1=O)CCCC2,"[-0.452195, 0.301547, -0.120598, -0.059307, -0.036599, 0.172121, 0.006672, -0.451092, 1.131477, -0.534289, -0.542087, -0.114243, -0.072876, -0.082011, -0.058499, -0.080711, -0.070646, 0.44262, -0.520054, -0.196589, -0.111816, -0.126745, -0.145838, 0.133141, 0.322535, 0.125519, 0.119562, 0.114266, 0.117529, 0.12118, 0.114312, 0.080454, 0.081765, 0.067676, 0.077278, 0.075962, 0.083013, 0.087567]"
S1C(n2c([N+]([O-])=O)ncc2)C(O)C(O)C(O)C1CO,"[-0.167147, 0.03479, -0.01279, 0.20645, 0.542646, -0.358445, -0.389285, -0.370632, -0.002534, -0.036284, 0.130347, -0.546782, 0.123562, -0.53699, 0.148245, -0.549749, -0.092178, 0.092666, -0.532513, 0.100414, 0.132312, 0.144367, 0.052189, 0.377135, 0.078087, 0.380095, 0.049411, 0.385471, 0.093644, 0.070142, 0.072224, 0.381133]"
CC1CC(C)CN(C(=O)CSc2nn3cnnc3o2)C1,"[-0.361331, 0.060496, -0.199433, 0.066605, -0.365746, -0.063947, -0.155351, 0.512731, -0.561164, -0.279484, 0.051562, 0.287363, -0.312738, 0.061274, 0.044475, -0.242063, -0.36142, 0.394356, -0.200938, -0.053539, 0.106009, 0.106796, 0.109609, 0.055126, 0.079999, 0.079069, 0.054989, 0.107409, 0.112794, 0.104901, 0.072762, 0.083039, 0.145265, 0.145154, 0.153169, 0.072978, 0.089226]"
c1cncc(CN2CN(Cc3ccco3)c3nc4ccccc4n3C2)c1,"[-0.140814, 0.081472, -0.342999, 0.054041, 0.036104, -0.062944, -0.228171, 0.062644, -0.222755, -0.086047, 0.195672, -0.245493, -0.198818, 0.012603, -0.171311, 0.39788, -0.544103, 0.162624, -0.17157, -0.122692, -0.120662, -0.185542, 0.088945, -0.155463, 0.087795, -0.103903, 0.119029, 0.088766, 0.089549, 0.064753, 0.096431, 0.089369, 0.061105, 0.113926, 0.095998, 0.157533, 0.141708, 0.115382, 0.119765, 0.101943, 0.102305, 0.115135, 0.056694, 0.080192, 0.113922]"
CNC(C)(C)c1c[nH]c2cccc(Br)c12,"[-0.176927, -0.441195, 0.335711, -0.40393, -0.421399, -0.095238, -0.046152, -0.288921, 0.178452, -0.205312, -0.088198, -0.185944, 0.07584, -0.109144, -0.074043, 0.093561, 0.07148, 0.096141, 0.233079, 0.117448, 0.111058, 0.108825, 0.11019, 0.106468, 0.114116, 0.113423, 0.320908, 0.124569, 0.110051, 0.115086]"
ClCC(=O)c1c(C)n(CCCC(=O)OC)c(C)c1,"[-0.168353, -0.162397, 0.463616, -0.479419, -0.196945, 0.172845, -0.394515, -0.05526, -0.029028, -0.135721, -0.286278, 0.629626, -0.534671, -0.269457, -0.131074, 0.167409, -0.389603, -0.296156, 0.132338, 0.121897, 0.13141, 0.135973, 0.128744, 0.08843, 0.086241, 0.089165, 0.085575, 0.127783, 0.121355, 0.111912, 0.103194, 0.103893, 0.120247, 0.142837, 0.120784, 0.143603]"
Cc1nc(C)c(-c2nc3c(s2)C(O)CNC3)o1,"[-0.443134, 0.476339, -0.505908, 0.208962, -0.374425, 0.038668, 0.134153, -0.383852, 0.167376, -0.141367, 0.019142, 0.228827, -0.575286, -0.04125, -0.425823, -0.030218, -0.199598, 0.154896, 0.154853, 0.155682, 0.141632, 0.127864, 0.127053, 0.040536, 0.387288, 0.086643, 0.060748, 0.25419, 0.067107, 0.088902]"
CN(C)CC1Cc2c(cccc2C(F)(F)F)C1=O,"[-0.232623, -0.146635, -0.225529, -0.033937, -0.102253, -0.208942, 0.119591, -0.085491, -0.05771, -0.097855, -0.057718, -0.191783, 0.773532, -0.2524, -0.25845, -0.249735, 0.422986, -0.460322, 0.09609, 0.075357, 0.099566, 0.096894, 0.074951, 0.095358, 0.053023, 0.073256, 0.105488, 0.110556, 0.107587, 0.118739, 0.118005, 0.120402]"
CC(C)CN1CC23CN(C(=O)NC(C)C)CC(CC2S1(=O)=O)O3,"[-0.366041, 0.107924, -0.361278, -0.043714, -0.300954, -0.093548, 0.254009, -0.113555, -0.242979, 0.622311, -0.594973, -0.491026, 0.270013, -0.393165, -0.396138, -0.095383, 0.187925, -0.203559, -0.217185, 1.138584, -0.568256, -0.592476, -0.335529, 0.108436, 0.101119, 0.107795, 0.047564, 0.104194, 0.100922, 0.105701, 0.084435, 0.059074, 0.09567, 0.09586, 0.092729, 0.101337, 0.287292, 0.056597, 0.113537, 0.114921, 0.109168, 0.112426, 0.111037, 0.118035, 0.08509, 0.079072, 0.071713, 0.114077, 0.110323, 0.14087]"
CC(C)(C)C(=O)Nc1cccc(I)n1,"[-0.378367, 0.143636, -0.381254, -0.375795, 0.531462, -0.489881, -0.453661, 0.414242, -0.258996, -0.001984, -0.202779, 0.221553, -0.117549, -0.370175, 0.104341, 0.118234, 0.121328, 0.119058, 0.104888, 0.122073, 0.111953, 0.113066, 0.113318, 0.307591, 0.136654, 0.11508, 0.131963]"
S=c1n(N)c(C2Oc3c(cccc3)OC2)n[nH]1,"[-0.567687, 0.276932, 0.071922, -0.510296, 0.199333, 0.093445, -0.249877, 0.144279, 0.138625, -0.198467, -0.109828, -0.110979, -0.191217, -0.227554, -0.008099, -0.280863, -0.158484, 0.299881, 0.29882, 0.079912, 0.13509, 0.105685, 0.106085, 0.131677, 0.085782, 0.108262, 0.337619]"
CC1OC(Sc2ccccc2)C(OCc2ccccc2)C(O)C1O,"[-0.40004, 0.180078, -0.291103, 0.119882, -0.15852, 0.075127, -0.137518, -0.091575, -0.107228, -0.089956, -0.140776, 0.075689, -0.279571, 0.021877, 0.07564, -0.132857, -0.094456, -0.113153, -0.097283, -0.157453, 0.158105, -0.559173, 0.107783, -0.55271, 0.130697, 0.11195, 0.119859, 0.043901, 0.073589, 0.10715, 0.107243, 0.102987, 0.106247, 0.112847, 0.075832, 0.06941, 0.063234, 0.0918, 0.103124, 0.101648, 0.101896, 0.106571, 0.057504, 0.370819, 0.041865, 0.389018]"
COc1ccc(N(C)C(=O)c2sccc2C2CC2)cn1,"[-0.127066, -0.232133, 0.404108, -0.242248, -0.089808, 0.101535, -0.145288, -0.218337, 0.49836, -0.532597, -0.185245, 0.095727, -0.188431, -0.163995, 0.067186, -0.0282, -0.228601, -0.233302, 0.014804, -0.419245, 0.096777, 0.106795, 0.097444, 0.140913, 0.137432, 0.099551, 0.112089, 0.117791, 0.159356, 0.126384, 0.088786, 0.116482, 0.118588, 0.1167, 0.115271, 0.102417]"
CCOC(=O)c1c(C)noc1C(=O)Cc1ccccc1,"[-0.365358, 0.123918, -0.274361, 0.612861, -0.537043, -0.270216, 0.282517, -0.389562, -0.274749, -0.042876, 0.134714, 0.463377, -0.403166, -0.306531, 0.12253, -0.159255, -0.094754, -0.106263, -0.093319, -0.149575, 0.115438, 0.11865, 0.117056, 0.069084, 0.068475, 0.1398, 0.143759, 0.143176, 0.131072, 0.148042, 0.109309, 0.103153, 0.102683, 0.103585, 0.113828]"
COc1ccc(NC(=O)Cn2ccc(Br)n2)cc1Cl,"[-0.127047, -0.202175, 0.184408, -0.201721, -0.172144, 0.235631, -0.412628, 0.55225, -0.51407, -0.200827, 0.199964, -0.05325, -0.27932, 0.180775, -0.091162, -0.371275, -0.254215, 0.061769, -0.112684, 0.112982, 0.097926, 0.098673, 0.127576, 0.130142, 0.307722, 0.12781, 0.13473, 0.136748, 0.1611, 0.142315]"
O=C1c2ccccc2NC2=NCC(CSc3ccc(F)cc3)N12,"[-0.529804, 0.507769, -0.162935, -0.065868, -0.134692, -0.047156, -0.214728, 0.244231, -0.382886, 0.471019, -0.547773, -0.014917, 0.128793, -0.205624, -0.116734, 0.040294, -0.099063, -0.214871, 0.297707, -0.165942, -0.217249, -0.106591, -0.253302, 0.117608, 0.112528, 0.107891, 0.130408, 0.332425, 0.075672, 0.082315, 0.067053, 0.127242, 0.1146, 0.116023, 0.140952, 0.14415, 0.121456]"
O=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1C1CCCCC1,"[-0.550209, 0.550578, -0.529191, 0.38513, -0.164106, -0.021938, -0.180817, 0.059055, -0.156146, -0.099295, -0.103815, -0.146092, 0.031746, -0.041973, -0.464073, 0.647415, -0.59785, -0.27496, 0.150178, -0.188247, -0.119233, -0.125302, -0.118051, -0.186824, 0.159439, 0.069568, 0.084739, 0.100302, 0.105536, 0.110643, 0.105016, 0.106858, 0.111878, 0.089249, 0.079399, 0.331356, 0.061105, 0.089892, 0.076453, 0.067289, 0.064989, 0.070211, 0.062762, 0.064355, 0.066328, 0.090446, 0.076204]"
O=C1N(N(C)C)C(=O)C(=O)N1c1c2c(ccc1)cccc2,"[-0.466383, 0.588084, -0.189734, 0.007287, -0.262376, -0.26155, 0.394398, -0.41033, 0.412955, -0.408464, -0.288196, 0.148669, 0.004457, 0.071482, -0.136691, -0.084867, -0.157354, -0.135017, -0.097363, -0.084088, -0.125075, 0.104108, 0.117269, 0.122008, 0.121991, 0.103733, 0.117113, 0.11609, 0.113973, 0.132957, 0.109806, 0.10979, 0.110151, 0.101167]"
OCc1c(C(F)F)nn(Cc2cccc(F)c2)c1Cl,"[-0.546701, 0.119486, -0.132041, 0.000331, 0.4258, -0.224335, -0.225894, -0.329122, 0.127182, -0.084474, 0.096961, -0.168511, -0.052734, -0.234978, 0.312736, -0.16509, -0.287476, 0.098031, -0.031119, 0.370794, 0.07752, 0.060551, 0.050887, 0.103021, 0.123685, 0.116087, 0.113896, 0.141447, 0.144059]"
Cc1cc(F)c(O)cc1I,"[-0.364309, 0.130501, -0.258005, 0.160983, -0.145682, 0.208119, -0.474232, -0.224724, 0.000656, -0.096376, 0.117605, 0.118125, 0.124541, 0.147854, 0.409908, 0.145037]"
O=C1c2cc(Br)ccc2OC12CCNCC2,"[-0.440321, 0.364585, -0.147792, -0.093364, 0.076446, -0.138072, -0.080429, -0.190852, 0.264488, -0.275184, 0.201102, -0.221855, 0.037221, -0.456045, 0.02094, -0.228729, 0.134147, 0.127953, 0.143557, 0.114087, 0.102912, 0.05653, 0.045057, 0.24839, 0.074897, 0.055148, 0.105149, 0.100036]"
O=c1cc(-c2ccco2)[nH]c2[nH]n(-c3ccc(F)cc3)c(=O)c12,"[-0.536681, 0.472502, -0.33369, 0.192769, 0.12711, -0.20079, -0.186686, 0.043885, -0.155425, -0.315911, 0.371274, -0.307089, -0.114938, 0.150048, -0.163177, -0.21926, 0.284381, -0.170898, -0.215677, -0.141498, 0.49209, -0.489383, -0.346694, 0.155149, 0.163341, 0.150067, 0.123323, 0.329002, 0.307189, 0.11323, 0.142854, 0.144216, 0.135366]"
N#CCC(=O)OCc1cccc(Oc2ccccc2)c1,"[-0.46149, 0.358171, -0.313357, 0.635645, -0.520093, -0.282973, 0.03236, 0.089668, -0.183828, -0.061849, -0.224597, 0.274204, -0.251144, 0.262497, -0.212293, -0.073304, -0.131828, -0.069446, -0.216323, -0.257879, 0.175176, 0.182058, 0.091488, 0.090166, 0.110846, 0.111412, 0.127974, 0.133502, 0.106292, 0.105312, 0.108276, 0.126263, 0.139093]"
Cc1cc(O)cc(C)c1-c1nc(C)c(C(=O)O)s1,"[-0.376719, 0.177702, -0.336416, 0.351873, -0.499949, -0.306949, 0.170855, -0.37663, -0.148738, 0.213952, -0.391609, 0.294326, -0.394394, -0.283445, 0.685649, -0.511691, -0.547668, 0.036456, 0.125707, 0.119195, 0.125886, 0.132635, 0.403735, 0.139872, 0.124539, 0.117077, 0.125665, 0.135771, 0.135302, 0.139796, 0.418218]"
O=C(O)C1CCCc2sc(C3(C(=O)O)CC3)nc21,"[-0.56052, 0.682198, -0.557005, -0.159962, -0.132749, -0.118131, -0.144615, -0.025057, -0.005361, 0.162515, -0.046798, 0.655681, -0.54872, -0.547223, -0.208107, -0.219593, -0.374042, 0.136249, 0.420635, 0.116235, 0.090854, 0.086055, 0.082747, 0.07962, 0.097293, 0.090354, 0.430475, 0.13038, 0.130969, 0.128508, 0.127112]"
S=C(NN1C(C)CCCC1C)Nc1ccc(C(=O)C)cc1,"[-0.512783, 0.41531, -0.333122, -0.099172, 0.150491, -0.379847, -0.187217, -0.116469, -0.187862, 0.150339, -0.382183, -0.407074, 0.24416, -0.192445, -0.091217, -0.062249, 0.513977, -0.495515, -0.471137, -0.080952, -0.167298, 0.267854, 0.049968, 0.106439, 0.112455, 0.111032, 0.068067, 0.086882, 0.067985, 0.073913, 0.084328, 0.069229, 0.050313, 0.104259, 0.10858, 0.112917, 0.303591, 0.123909, 0.109999, 0.143359, 0.149922, 0.142108, 0.114462, 0.130694]"
O(N([C@@H]1OC[C@@H](N=[N+]=[N-])[C@H](O)[C@H]1O)CC1=CC[C@@H](C(=C)C)CC1)C,"[-0.181445, -0.113342, 0.181292, -0.303547, 0.005668, 0.05899, -0.318842, 0.394224, -0.26431, 0.135187, -0.558573, 0.112459, -0.548189, -0.105779, 0.065814, -0.165935, -0.139818, -0.012012, 0.190506, -0.440651, -0.383934, -0.145507, -0.166695, -0.154276, 0.075965, 0.063723, 0.08828, 0.074434, 0.06019, 0.382891, 0.058578, 0.377038, 0.087525, 0.072928, 0.095946, 0.077644, 0.080942, 0.059628, 0.130711, 0.132411, 0.116745, 0.114953, 0.116549, 0.072227, 0.072409, 0.083143, 0.082348, 0.086333, 0.091712, 0.103458]"
COC(=O)C1(O)CCCN1C(=O)OCc1ccccc1,"[-0.127458, -0.227922, 0.490059, -0.498943, 0.331911, -0.582045, -0.20379, -0.1319, 0.003418, -0.302802, 0.674666, -0.595683, -0.298268, 0.036539, 0.069887, -0.140793, -0.095135, -0.108398, -0.090121, -0.155297, 0.107109, 0.111253, 0.107267, 0.392624, 0.101618, 0.116821, 0.078194, 0.090102, 0.072737, 0.07242, 0.087186, 0.084287, 0.108973, 0.104191, 0.10437, 0.102313, 0.110609]"
S1(=O)(=O)CC(N(C(=O)/C=C/c2ccc(OC)cc2)C)(C)CC1,"[1.167646, -0.611691, -0.617407, -0.400788, 0.301638, -0.215007, 0.522126, -0.542705, -0.259614, -0.064739, 0.056934, -0.110791, -0.217878, 0.268013, -0.21251, -0.133884, -0.243993, -0.10582, -0.220445, -0.42069, -0.191424, -0.307877, 0.157045, 0.155322, 0.125575, 0.110229, 0.107141, 0.130561, 0.09765, 0.110578, 0.097911, 0.122712, 0.114276, 0.101926, 0.108995, 0.121614, 0.129252, 0.123426, 0.131483, 0.1165, 0.103619, 0.142312, 0.152777]"
Cc1nc(C(CO)c2ccccc2)sc1CCO,"[-0.378833, 0.207507, -0.402865, 0.175788, -0.112474, 0.103674, -0.544086, 0.071639, -0.157365, -0.08699, -0.108481, -0.090401, -0.14176, -0.029511, -0.058709, -0.193421, 0.12565, -0.552782, 0.123634, 0.133473, 0.123209, 0.095762, 0.047917, 0.074047, 0.368065, 0.109413, 0.101993, 0.104513, 0.106711, 0.108091, 0.097024, 0.101553, 0.041656, 0.065423, 0.370935]"
C[C@@H](NC(=O)c1ccccc1)C(=O)SCC(=O)O,"[-0.383639, 0.12633, -0.433152, 0.548771, -0.569817, -0.02992, -0.110624, -0.088988, -0.095485, -0.08321, -0.109334, 0.344291, -0.402519, -0.094293, -0.292278, 0.715625, -0.550518, -0.552931, 0.126055, 0.113521, 0.127367, 0.098961, 0.309911, 0.115284, 0.108082, 0.106867, 0.106258, 0.101727, 0.159494, 0.156617, 0.431543]"
NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1,"[-0.696514, 0.587725, -0.566527, 0.071746, -0.332601, 0.290763, -0.384016, 0.268511, -0.064782, -0.134101, -0.112179, -0.166431, 0.10068, -0.213828, 0.034505, 0.577461, -0.189336, -0.188331, -0.165787, 0.121857, -0.288723, 0.345163, 0.363792, 0.168769, 0.136739, 0.127103, 0.157305, 0.151037]"
CC(CC#N)N(C)Cc1ccc(-n2ccc(C(F)(F)F)n2)cc1,"[-0.400272, 0.168839, -0.229047, 0.341683, -0.488505, -0.193095, -0.223895, -0.072182, 0.082566, -0.1341, -0.170976, 0.1307, 0.163197, -0.064758, -0.221996, -0.047324, 0.765511, -0.250737, -0.243328, -0.253156, -0.279661, -0.15539, -0.113147, 0.115391, 0.123403, 0.119153, 0.052604, 0.136076, 0.139775, 0.102872, 0.100695, 0.08408, 0.059544, 0.08312, 0.114338, 0.12356, 0.138722, 0.161042, 0.125582, 0.109116]"
CC(=O)c1c(F)cccc1N1CCN(C(=O)C(C)O)CC1,"[-0.478491, 0.555667, -0.470097, -0.259735, 0.2873, -0.150521, -0.259355, -0.039035, -0.227317, 0.185953, -0.187778, -0.045005, -0.048147, -0.176704, 0.431422, -0.554328, 0.1899, -0.404198, -0.561336, -0.036963, -0.047348, 0.146995, 0.156788, 0.153156, 0.140421, 0.108763, 0.113671, 0.092376, 0.068759, 0.07891, 0.087303, 0.060106, 0.116843, 0.124356, 0.126342, 0.37553, 0.074434, 0.106636, 0.094986, 0.069739]"
O=C(O)CC1(Cc2ccccc2Br)CC1,"[-0.562874, 0.715906, -0.55715, -0.331272, 0.186556, -0.217661, 0.069825, -0.129413, -0.098527, -0.086652, -0.142527, 0.055043, -0.125286, -0.271295, -0.274692, 0.415793, 0.112897, 0.123504, 0.086549, 0.106219, 0.113115, 0.107952, 0.112588, 0.12092, 0.120026, 0.11861, 0.11433, 0.11752]"
COC(=O)C1=C(C)C(C(=O)NCC(c2cccs2)N(C)C)=NC1C,"[-0.128293, -0.241382, 0.58352, -0.532851, -0.193145, 0.13446, -0.373624, 0.091326, 0.517342, -0.552273, -0.382111, -0.02024, 0.054122, -0.020113, -0.16834, -0.118162, -0.194373, 0.048773, -0.141076, -0.226647, -0.229838, -0.372267, 0.173775, -0.364259, 0.104506, 0.109955, 0.103329, 0.133583, 0.132644, 0.125254, 0.281781, 0.072669, 0.096607, 0.074579, 0.124794, 0.125478, 0.151114, 0.10525, 0.078513, 0.099088, 0.103061, 0.102447, 0.077597, 0.091803, 0.120102, 0.120941, 0.120581]"
CCC1Oc2cc(N)ccc2N=C1Nc1cccc(O)c1,"[-0.321209, -0.143513, 0.104515, -0.24622, 0.196565, -0.352338, 0.316414, -0.688955, -0.269511, -0.130536, 0.063121, -0.420954, 0.313812, -0.376436, 0.270691, -0.243746, -0.044649, -0.296005, 0.343712, -0.51748, -0.347399, 0.104548, 0.099803, 0.105407, 0.084343, 0.091744, 0.072474, 0.142555, 0.333418, 0.333252, 0.116845, 0.115267, 0.294024, 0.113428, 0.107392, 0.123981, 0.408562, 0.143077]"
CCN(CCC#N)Cn1c2c(sc1=O)CC(C(C)(C)C)CC2,"[-0.351844, 0.022042, -0.210471, -0.023192, -0.206322, 0.342681, -0.493762, 0.071088, -0.163376, 0.110358, -0.071636, -0.067376, 0.423169, -0.507108, -0.167215, -0.018409, 0.233684, -0.384599, -0.385482, -0.382813, -0.146003, -0.170009, 0.111566, 0.106181, 0.110168, 0.044386, 0.069769, 0.076478, 0.083517, 0.130274, 0.132343, 0.077042, 0.073709, 0.092805, 0.087995, 0.057329, 0.101737, 0.107665, 0.105481, 0.105968, 0.107045, 0.106334, 0.104351, 0.102728, 0.110637, 0.07891, 0.080683, 0.085968, 0.095524]"
c1ccc(OCc2ncc(-c3ccccc3)nn2)cc1,"[-0.144345, -0.071797, -0.216646, 0.268973, -0.239165, -0.029002, 0.34007, -0.336192, 0.075875, 0.14388, 0.024638, -0.118912, -0.090555, -0.087967, -0.090057, -0.130937, -0.157229, -0.237457, -0.246276, -0.064968, 0.103487, 0.102805, 0.131625, 0.092359, 0.092736, 0.110154, 0.113815, 0.111253, 0.10756, 0.109196, 0.109687, 0.120387, 0.103006]"
O=C(O[n+]1ccc(N(C)C)cc1)N1CCCCC1,"[-0.548241, 0.615318, -0.25836, 0.214762, 0.024597, -0.229455, 0.231725, 0.046676, -0.241861, -0.242335, -0.23131, 0.033878, -0.193628, -0.009949, -0.14696, -0.123634, -0.14623, -0.008414, 0.16483, 0.152403, 0.136657, 0.118605, 0.118751, 0.136761, 0.118326, 0.118409, 0.153296, 0.166132, 0.079491, 0.075859, 0.095668, 0.081896, 0.073535, 0.076124, 0.093095, 0.079266, 0.096201, 0.078113]"
CCCc1c(OC)c(OC)c2c(c1C(C)=O)OCO2,"[-0.327128, -0.065092, -0.168412, -0.001844, 0.069962, -0.215444, -0.134221, 0.06465, -0.198544, -0.132403, 0.048487, 0.13042, -0.197644, 0.55984, -0.48219, -0.476757, -0.244, 0.229035, -0.22916, 0.100406, 0.102384, 0.096309, 0.062184, 0.068464, 0.086038, 0.088247, 0.092139, 0.104562, 0.09125, 0.092034, 0.105192, 0.09347, 0.141907, 0.153706, 0.145359, 0.075539, 0.071252]"
Cc1sc2nc(C(C)(C)C)c(CCN)n2c1C,"[-0.337266, -0.024206, -0.016527, 0.199591, -0.468029, 0.069962, 0.237276, -0.381808, -0.38428, -0.37041, 0.041305, -0.19579, 0.069684, -0.689298, -0.091456, 0.151456, -0.372511, 0.127654, 0.12435, 0.124235, 0.111554, 0.100756, 0.107332, 0.109163, 0.101952, 0.107775, 0.107414, 0.102846, 0.10778, 0.093523, 0.087545, 0.034189, 0.056363, 0.282305, 0.278831, 0.132775, 0.13022, 0.133747]"
Cc1ccnc(CC(C)N(C)C(=O)C2C=CC=N2)c1,"[-0.378504, 0.214162, -0.22799, 0.103122, -0.394231, 0.277412, -0.263173, 0.174311, -0.386657, -0.149563, -0.223023, 0.46909, -0.55064, 0.014254, -0.128852, -0.157558, 0.133968, -0.371397, -0.26492, 0.122065, 0.126348, 0.121938, 0.120487, 0.082699, 0.110041, 0.091848, 0.070452, 0.106852, 0.116684, 0.119634, 0.103313, 0.119788, 0.105113, 0.110194, 0.127436, 0.13232, 0.102274, 0.1207]"
Cc1occc1NC(=O)Nc1ccc(Cl)cc1,"[-0.392132, 0.146685, -0.167582, 0.015513, -0.292048, 0.104772, -0.431189, 0.678964, -0.55546, -0.464056, 0.252497, -0.196817, -0.141356, 0.131984, -0.156666, -0.140099, -0.177525, 0.12427, 0.122098, 0.148608, 0.117371, 0.15528, 0.304089, 0.304845, 0.124934, 0.126844, 0.128655, 0.12752]"
Cn1c(C(F)(F)F)c(Br)cc(Br)c1=O,"[-0.239021, 0.008949, -0.065638, 0.743969, -0.228434, -0.2382, -0.235795, 0.031777, -0.060974, -0.103711, -0.017574, -0.052812, 0.440122, -0.532072, 0.127852, 0.140462, 0.131192, 0.149909]"
O[S+](CCN1CCCC1)c1ccc(Cc2ccccc2)cc1,"[-0.498588, 0.660233, -0.271341, -0.026418, -0.196289, -0.019047, -0.132042, -0.132588, -0.026996, -0.097791, -0.06855, -0.133898, 0.162584, -0.222813, 0.105343, -0.157725, -0.08621, -0.104635, -0.08745, -0.16094, -0.124727, -0.078244, 0.448901, 0.153166, 0.157026, 0.071276, 0.063038, 0.055382, 0.054099, 0.079671, 0.075398, 0.07579, 0.082257, 0.047681, 0.059687, 0.128391, 0.132701, 0.108279, 0.114211, 0.108833, 0.106917, 0.107973, 0.106389, 0.108264, 0.127325, 0.125476]"
P1(NC)(NC)=NC(C(F)(F)F)=NC(C(F)(F)F)=N1,"[1.227332, -0.551907, -0.142657, -0.550794, -0.141232, -0.620088, 0.320352, 0.700352, -0.235484, -0.231917, -0.231681, -0.497352, 0.31735, 0.712614, -0.235607, -0.235771, -0.237333, -0.631598, 0.312168, 0.117847, 0.090412, 0.114477, 0.310598, 0.112297, 0.089983, 0.11764]"
CC1(CN)CCCOc2c(Cl)cc(Cl)cc21,"[-0.384303, 0.139695, 0.019146, -0.68365, -0.17569, -0.159037, 0.075392, -0.266323, 0.139309, 0.072328, -0.112491, -0.224581, 0.155908, -0.139569, -0.203926, -0.011733, 0.120094, 0.119547, 0.114931, 0.044206, 0.065396, 0.28574, 0.2886, 0.077166, 0.069368, 0.082254, 0.080659, 0.062394, 0.071977, 0.15068, 0.126513]"
CCOC(=O)c1nc(C)oc1NC(=O)c1ccoc1,"[-0.366935, 0.122465, -0.26877, 0.567341, -0.562514, -0.149392, -0.423557, 0.452909, -0.436984, -0.243681, 0.369114, -0.428238, 0.593494, -0.515899, -0.132697, -0.214962, 0.020666, -0.117386, 0.041579, 0.116226, 0.116862, 0.116412, 0.066013, 0.066747, 0.158305, 0.152871, 0.154173, 0.341103, 0.156438, 0.122404, 0.125892]"
CN(C[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2)C(C)(C)C,"[-0.228257, -0.200447, -0.122349, 0.190728, -0.567054, 0.015378, -0.282311, 0.206197, -0.212297, -0.073968, -0.175492, 0.083194, -0.041225, -0.210782, 0.202287, -0.556958, 0.181984, -0.574749, -0.245516, 0.335519, -0.403245, -0.403299, -0.409338, 0.101203, 0.097737, 0.079056, 0.080021, 0.055472, 0.032716, 0.35053, 0.089902, 0.053015, 0.126925, 0.102952, 0.106111, 0.113499, 0.083934, 0.034344, 0.372413, 0.039487, 0.381423, 0.095924, 0.096423, 0.108599, 0.116396, 0.112816, 0.114886, 0.112059, 0.099563, 0.120766, 0.108626, 0.105201]"
O=C1c2c(O)cc(NCCC)c(O)c2C(=O)C2=C1[C@@H](O)C[C@](O)(C)C2,"[-0.466107, 0.391898, -0.2159, 0.351823, -0.452483, -0.366279, 0.19102, -0.335629, 0.021482, -0.110524, -0.325883, 0.234003, -0.469974, -0.183715, 0.402415, -0.461238, 0.008109, -0.098482, 0.242954, -0.577255, -0.269141, 0.400918, -0.590692, -0.436774, -0.264477, 0.395678, 0.13622, 0.287499, 0.069306, 0.080308, 0.073086, 0.076294, 0.100333, 0.105113, 0.100553, 0.387014, 0.034413, 0.363264, 0.103815, 0.110529, 0.373994, 0.119954, 0.123905, 0.121325, 0.114018, 0.10331]"
CC(C)CC(N)C(=O)NC(C(C)(C)C)P(=O)(O)O,"[-0.372277, 0.13504, -0.366811, -0.202789, 0.084091, -0.701599, 0.50586, -0.578243, -0.408826, -0.163604, 0.264388, -0.386504, -0.391621, -0.396778, 1.325768, -0.819298, -0.684408, -0.670557, 0.105487, 0.108379, 0.099498, 0.038132, 0.101636, 0.102411, 0.104707, 0.093508, 0.077813, 0.071068, 0.288425, 0.292921, 0.289584, 0.124469, 0.113766, 0.10413, 0.116946, 0.109801, 0.10955, 0.126108, 0.115466, 0.112517, 0.113772, 0.452483, 0.455592]"
Cc1ccc(C2(CC#N)CCOC(C(C)C)C2)cc1,"[-0.373362, 0.156733, -0.16098, -0.136335, 0.032381, 0.129473, -0.230517, 0.343294, -0.478878, -0.23552, 0.078364, -0.321066, 0.177893, 0.062526, -0.359419, -0.359746, -0.262943, -0.137726, -0.155573, 0.116263, 0.115439, 0.118034, 0.108331, 0.102582, 0.131552, 0.131762, 0.099874, 0.096552, 0.047293, 0.064974, 0.022824, 0.055419, 0.101048, 0.103172, 0.102005, 0.102803, 0.106987, 0.099836, 0.098691, 0.097065, 0.102349, 0.106546]"
O=C(O)C1C2C=CC3(O2)C1C(=O)N1c2ccccc2C2OCCC2C31,"[-0.553647, 0.674688, -0.544092, -0.180471, 0.182064, -0.173892, -0.168552, 0.223262, -0.321821, -0.203163, 0.521621, -0.516254, -0.238799, 0.141379, -0.169787, -0.09464, -0.108262, -0.130265, -0.028789, 0.129549, -0.318323, 0.07666, -0.193518, -0.05425, 0.050544, 0.423331, 0.128935, 0.089847, 0.138559, 0.142519, 0.130396, 0.126043, 0.102552, 0.10301, 0.11387, 0.059277, 0.059765, 0.053046, 0.084417, 0.090453, 0.076321, 0.076419]"
IC[C@]1(C)OO[C@@H]2[C@@H](C1)CCCC2,"[-0.142305, -0.216044, 0.330011, -0.429942, -0.2119, -0.170646, 0.143337, -0.024852, -0.256013, -0.149182, -0.121688, -0.116743, -0.187681, 0.134058, 0.138476, 0.13196, 0.122356, 0.123615, 0.046844, 0.063517, 0.092526, 0.104256, 0.073596, 0.070999, 0.06756, 0.068239, 0.068617, 0.071848, 0.092727, 0.082454]"
CC(C)CC(C)(C#N)NC(=O)Cn1cccc(C(F)(F)F)c1=O,"[-0.365594, 0.131992, -0.366668, -0.242945, 0.29487, -0.422662, 0.230339, -0.399908, -0.47168, 0.57213, -0.552513, -0.168501, -0.052885, 0.084216, -0.21364, 0.02023, -0.31416, 0.796369, -0.242743, -0.265616, -0.268181, 0.486341, -0.54331, 0.109422, 0.108937, 0.101221, 0.044339, 0.106145, 0.105332, 0.109495, 0.107668, 0.104332, 0.137211, 0.141935, 0.143679, 0.326312, 0.128547, 0.12298, 0.119761, 0.131642, 0.125562]"
COc1ccccc1[S@@](O)=NC1CCCCC1,"[-0.129118, -0.207691, 0.248744, -0.236443, -0.051722, -0.133583, -0.074411, -0.147555, 0.622427, -0.619964, -0.627036, 0.194371, -0.179179, -0.115483, -0.121753, -0.123735, -0.162031, 0.09906, 0.101399, 0.115321, 0.125768, 0.108797, 0.111321, 0.11354, 0.409077, 0.022512, 0.075262, 0.065059, 0.065023, 0.060546, 0.061171, 0.060738, 0.063017, 0.061544, 0.070313, 0.074695]"
COC(=O)N=Nc1c(O)n(Cc2ccccc2)c2ccccc12,"[-0.117676, -0.271095, 0.681687, -0.5584, -0.29369, -0.117282, -0.085051, 0.348309, -0.439722, -0.098727, -0.053605, 0.073096, -0.144217, -0.086047, -0.1026, -0.0866, -0.154916, 0.114945, -0.179084, -0.098675, -0.11439, -0.11036, -0.020248, 0.111179, 0.106496, 0.102542, 0.417918, 0.111069, 0.099922, 0.109615, 0.107119, 0.106608, 0.104173, 0.108572, 0.113994, 0.106654, 0.105045, 0.103444]"
CC1CNc2c(cc(Cl)c(N3CCNCC3)c2Cl)O1,"[-0.400067, 0.226826, -0.058955, -0.381062, 0.059592, 0.18381, -0.274338, 0.067684, -0.093986, 0.036541, -0.178497, -0.049277, -0.003183, -0.443643, -0.004623, -0.05211, -0.005093, -0.097523, -0.260293, 0.121466, 0.126326, 0.121274, 0.048923, 0.075265, 0.096424, 0.274408, 0.147287, 0.056977, 0.08019, 0.052932, 0.047955, 0.229331, 0.077132, 0.062624, 0.060347, 0.049337]"
CC=CC1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC,"[-0.329873, -0.030678, -0.17258, 0.047085, -0.264773, 0.573866, -0.548842, -0.287138, 0.118731, -0.366156, 0.293786, -0.409695, -0.359702, 0.293314, -0.408736, -0.262787, 0.572321, -0.548872, -0.287464, 0.12053, -0.363201, 0.107979, 0.109027, 0.108732, 0.097167, 0.094664, 0.072121, 0.061195, 0.06397, 0.113609, 0.113038, 0.114931, 0.135435, 0.138327, 0.122283, 0.309391, 0.135692, 0.122217, 0.138145, 0.063269, 0.060824, 0.112489, 0.114161, 0.112197]"
CNC(=S)CCNCCSP(=O)(O)O,"[-0.185275, -0.223929, 0.363437, -0.6814, -0.232667, 0.028597, -0.424425, 0.025589, -0.11088, -0.292203, 1.303887, -0.790803, -0.691628, -0.658921, 0.108623, 0.121205, 0.124082, 0.30858, 0.113999, 0.119152, 0.073113, 0.05632, 0.241303, 0.05558, 0.077173, 0.112851, 0.11965, 0.473484, 0.465507]"
COc1ccc(-c2cn(-c3ccccc3)c(=O)o2)cc1,"[-0.132959, -0.21157, 0.266106, -0.211593, -0.100505, -0.004414, 0.151505, -0.183716, -0.136082, 0.19716, -0.182704, -0.074934, -0.117599, -0.080986, -0.187686, 0.647152, -0.559369, -0.262643, -0.094374, -0.240755, 0.110996, 0.097544, 0.0977, 0.132573, 0.119046, 0.152498, 0.130339, 0.108095, 0.106498, 0.108925, 0.117651, 0.114527, 0.123575]"
O=C1OC2=C(OC)C(O)(C)C(=O)c3c2c1c(O)cc3C(C)C,"[-0.500439, 0.584269, -0.271798, 0.02892, 0.115071, -0.136553, -0.138802, 0.227475, -0.551403, -0.424867, 0.367255, -0.445341, -0.159603, 0.044103, -0.239202, 0.387406, -0.45244, -0.327731, 0.156058, 0.069057, -0.35771, -0.347885, 0.112497, 0.111508, 0.110705, 0.380141, 0.13247, 0.129579, 0.137002, 0.411055, 0.135579, 0.071398, 0.105168, 0.10228, 0.112107, 0.110392, 0.10311, 0.109172]"
N#CC1C(=O)NC(N)=NC12CCN(Cc1ccccc1)CC2,"[-0.443001, 0.327303, -0.226807, 0.585897, -0.522833, -0.483713, 0.58528, -0.698414, -0.599213, 0.285639, -0.223029, -0.023775, -0.20819, -0.075274, 0.087615, -0.139256, -0.094645, -0.115716, -0.096953, -0.159935, -0.017242, -0.227899, 0.159417, 0.348141, 0.350351, 0.337063, 0.099719, 0.105042, 0.050314, 0.064336, 0.084387, 0.056651, 0.099799, 0.099337, 0.100198, 0.101278, 0.105395, 0.073706, 0.059019, 0.088526, 0.101481]"
C1=NC2=NC=NC(c3csc4ccccc34)C2=N1,"[0.308388, -0.442339, 0.345578, -0.338022, 0.246152, -0.349228, 0.077348, 0.012062, -0.209502, 0.045572, 0.015902, -0.134286, -0.09365, -0.102955, -0.124954, 0.011871, 0.176199, -0.39856, 0.122312, 0.098335, 0.128319, 0.161157, 0.121362, 0.109522, 0.108262, 0.105157]"
OCC1Nc2ccccc2N1c1ccc(-c2nnn[nH]2)cc1,"[-0.533158, 0.027709, 0.189085, -0.450435, 0.154284, -0.194979, -0.106233, -0.123883, -0.168081, 0.089804, -0.214666, 0.2057, -0.190341, -0.077404, -0.02382, 0.277375, -0.326403, -0.084335, -0.121089, -0.188075, -0.098657, -0.184313, 0.359731, 0.065748, 0.081522, 0.064087, 0.296453, 0.126283, 0.10481, 0.107058, 0.124754, 0.125941, 0.118264, 0.334191, 0.114679, 0.118393]"
Cc1c(F)c(F)cc2c1c(=[OH+])c(C(=O)O)cn2C1CC1,"[-0.395645, 0.080769, 0.128547, -0.096538, 0.252357, -0.095444, -0.286713, 0.193238, -0.145614, 0.385972, -0.390077, -0.226615, 0.668594, -0.513517, -0.546909, 0.090648, 0.028646, 0.054235, -0.239864, -0.237369, 0.160479, 0.143895, 0.150933, 0.170042, 0.416948, 0.435218, 0.146286, 0.105854, 0.140252, 0.140405, 0.137983, 0.143005]"
O(c1c(OC)cc(C(O)C#Cc2c(N)nc(N)nc2)cc1OC)C,"[-0.218025, 0.002888, 0.185764, -0.195878, -0.131002, -0.289308, 0.061375, 0.260892, -0.557179, -0.183075, -0.105146, -0.123064, 0.467049, -0.637649, -0.594327, 0.610806, -0.680664, -0.520459, 0.136443, -0.289567, 0.185668, -0.196767, -0.132016, -0.140474, 0.09903, 0.101808, 0.089741, 0.127466, 0.077701, 0.371758, 0.348257, 0.334871, 0.349663, 0.357772, 0.098638, 0.134256, 0.097324, 0.089906, 0.103132, 0.108705, 0.096979, 0.096705]"
Cc1noc(C)c1CC(=O)NC(c1ccccc1F)c1nccn1C,"[-0.372016, 0.225853, -0.310913, -0.094042, 0.244356, -0.396714, -0.131702, -0.250081, 0.586878, -0.576203, -0.438211, 0.086474, -0.095048, -0.118296, -0.11029, -0.062301, -0.213379, 0.264604, -0.138352, 0.197699, -0.4255, -0.046876, -0.145553, 0.041217, -0.218471, 0.137837, 0.115377, 0.131427, 0.134404, 0.147795, 0.140371, 0.134991, 0.099377, 0.300193, 0.078478, 0.107542, 0.108425, 0.11353, 0.143465, 0.118808, 0.132107, 0.108407, 0.114057, 0.130274]"
CCn1ncc(S(=O)(=O)NC2CCCCC2C)c1N,"[-0.35851, 0.011812, 0.052445, -0.330995, 0.030937, -0.377652, 1.197783, -0.599582, -0.587277, -0.594509, 0.165626, -0.181897, -0.117565, -0.124844, -0.150986, 0.02047, -0.369005, 0.349649, -0.665502, 0.121035, 0.110303, 0.122681, 0.098141, 0.079827, 0.130155, 0.31576, 0.054332, 0.077303, 0.077577, 0.063581, 0.064769, 0.06744, 0.062276, 0.06627, 0.072996, 0.053083, 0.110212, 0.100583, 0.100979, 0.346716, 0.333584]"
S1(=O)(=O)CC(SC(=S)N(CC)CC)=CC1,"[1.162293, -0.59676, -0.602149, -0.348678, 0.064244, -0.082466, 0.184324, -0.477968, -0.02773, 0.019219, -0.35218, 0.006502, -0.35274, -0.078628, -0.301367, 0.162469, 0.158183, 0.077137, 0.075948, 0.10829, 0.120933, 0.112087, 0.087841, 0.076106, 0.113834, 0.109898, 0.122938, 0.136234, 0.16193, 0.160255]"
O=P(O)(O)CSCC(O)Cn1cncn1,"[-0.824348, 1.407326, -0.688335, -0.697426, -0.471553, -0.080701, -0.23694, 0.250978, -0.570533, -0.146328, 0.1641, 0.099951, -0.465947, 0.144572, -0.370916, 0.459311, 0.463761, 0.179252, 0.177357, 0.130644, 0.127355, 0.07362, 0.380411, 0.113041, 0.117319, 0.136543, 0.127485]"
S(C(=O)C(C)(C)C)CCNC(=O)[C@@H](NC(=O)C)CS,"[-0.143816, 0.37185, -0.422159, 0.181586, -0.378404, -0.383752, -0.37614, -0.158728, 0.025758, -0.409945, 0.509542, -0.541576, 0.037043, -0.457591, 0.639498, -0.59876, -0.479426, -0.160754, -0.241522, 0.118287, 0.124608, 0.109006, 0.115344, 0.123199, 0.112051, 0.116511, 0.114992, 0.111744, 0.124457, 0.112663, 0.085599, 0.08467, 0.300649, 0.072597, 0.311614, 0.15203, 0.148785, 0.153468, 0.119656, 0.12472, 0.150644]"
N#Cc1ncn(-c2ncnc3cc(-c4ccc(Cl)cc4)sc23)n1,"[-0.366306, 0.256724, 0.275827, -0.388481, 0.15138, 0.102582, 0.309381, -0.417271, 0.265357, -0.390984, 0.269984, -0.245257, 0.046817, 0.056699, -0.104222, -0.15252, 0.160104, -0.131303, -0.152334, -0.104234, 0.071801, -0.155379, -0.270195, 0.147191, 0.091019, 0.163926, 0.118507, 0.136431, 0.13228, 0.122477]"
CC(C)(C)OC(=O)NCC(N)c1nccc2[nH]ccc12,"[-0.437643, 0.455794, -0.437808, -0.42618, -0.359579, 0.723715, -0.620688, -0.47106, -0.018321, 0.122457, -0.69228, 0.16383, -0.40036, 0.072064, -0.259485, 0.202151, -0.291482, 0.010144, -0.252254, -0.081086, 0.129201, 0.122051, 0.125937, 0.12358, 0.129675, 0.121268, 0.119913, 0.122283, 0.123579, 0.3023, 0.08348, 0.084386, 0.064671, 0.278269, 0.288726, 0.079812, 0.131389, 0.329736, 0.115159, 0.122657]"
S=c1n(OCCC)c(Sc2ccccc2)c(C)c(=O)[nH]1,"[-0.490795, 0.342802, 0.049546, -0.175367, 0.027665, -0.098623, -0.321986, 0.083648, -0.028224, 0.062072, -0.143467, -0.075827, -0.105364, -0.081533, -0.1391, -0.070237, -0.342436, 0.532587, -0.521667, -0.388993, 0.058975, 0.068783, 0.079364, 0.083205, 0.102367, 0.104649, 0.105214, 0.110996, 0.112893, 0.108856, 0.112789, 0.121404, 0.122619, 0.121076, 0.131929, 0.34018]"
[O-][N+](=O)c1c(C(C)(C)C)nn(C)c1C(=O)N1CCOCC1,"[-0.401677, 0.59912, -0.3723, -0.119585, 0.129586, 0.231105, -0.380044, -0.387783, -0.390004, -0.318431, 0.217452, -0.254045, -0.029035, 0.454375, -0.5359, -0.151155, -0.072694, 0.03612, -0.290709, 0.033336, -0.061767, 0.106524, 0.114431, 0.10665, 0.112383, 0.109165, 0.11654, 0.111804, 0.116248, 0.112202, 0.144537, 0.138495, 0.125312, 0.088955, 0.088674, 0.083305, 0.053171, 0.056553, 0.084428, 0.088506, 0.106152]"
N=C(NC1CCCCC1)N(Cc1cccs1)C1CC1,"[-0.778953, 0.534506, -0.474168, 0.18261, -0.184979, -0.113776, -0.126772, -0.113786, -0.182097, -0.277453, -0.048517, 0.001791, -0.178564, -0.121919, -0.204827, 0.074743, 0.097219, -0.260296, -0.246546, 0.308662, 0.278998, 0.053434, 0.071079, 0.074907, 0.06347, 0.063994, 0.064256, 0.065307, 0.061208, 0.064335, 0.07553, 0.070032, 0.096555, 0.082887, 0.126636, 0.123063, 0.150125, 0.05328, 0.119923, 0.113677, 0.123337, 0.117088]"
COc1ccc(C2CC(O)=CC(=O)C2n2cncn2)cc1,"[-0.131629, -0.216604, 0.257109, -0.209762, -0.109301, 0.034591, -0.035446, -0.25142, 0.421334, -0.465232, -0.455478, 0.454007, -0.49349, -0.035874, 0.120009, 0.093431, -0.435298, 0.147546, -0.324846, -0.124716, -0.236604, 0.109949, 0.09476, 0.0956, 0.12785, 0.106321, 0.075928, 0.127778, 0.118027, 0.410437, 0.156921, 0.098442, 0.130177, 0.120951, 0.105556, 0.118976]"
Cl[C@H]1C(=O)[C@H](C(=O)Nc2ccccc2)C[C@@]2(C)[C@@]1(O)CCCC2,"[-0.11542, -0.101915, 0.457012, -0.431573, -0.227078, 0.574027, -0.558321, -0.461726, 0.213221, -0.183018, -0.087085, -0.103416, -0.083802, -0.162378, -0.175237, 0.118625, -0.386063, 0.266094, -0.54506, -0.237493, -0.111462, -0.121035, -0.172058, 0.111232, 0.101655, 0.31688, 0.12445, 0.105321, 0.104646, 0.105987, 0.128136, 0.097225, 0.101076, 0.100286, 0.110558, 0.116602, 0.389847, 0.091109, 0.091415, 0.066875, 0.073172, 0.070069, 0.070524, 0.077341, 0.080757]"
Cc1nnc(SCC(=O)Nc2sccc2C#N)n1C(C)C,"[-0.410514, 0.319821, -0.331758, -0.308794, 0.17361, -0.029682, -0.28384, 0.611618, -0.511385, -0.387459, 0.150368, 0.103961, -0.197307, -0.115618, -0.092296, 0.290941, -0.453733, -0.13707, 0.230438, -0.391798, -0.393458, 0.153072, 0.137381, 0.133694, 0.145906, 0.147648, 0.336669, 0.168343, 0.143988, 0.060795, 0.123009, 0.128215, 0.117704, 0.121322, 0.117741, 0.128468]"
CN(C)c1cnccc1NC(=O)c1ccc(OCC(F)(F)F)nn1,"[-0.224335, -0.12668, -0.227735, 0.029782, 0.024026, -0.363049, 0.097692, -0.240966, 0.219358, -0.379283, 0.509589, -0.505861, 0.039153, -0.056438, -0.179684, 0.385469, -0.204456, -0.157104, 0.767327, -0.244258, -0.24401, -0.247942, -0.272069, -0.140505, 0.106354, 0.085607, 0.103938, 0.107249, 0.105359, 0.085537, 0.094438, 0.090311, 0.138692, 0.257635, 0.140465, 0.15933, 0.132647, 0.134415]"
O=C1C2=C(CO)[C@@H](O)[C@H]3[C@@H]([C@@]2(C)[C@@H]1O)CC(C)(C)C3,"[-0.447509, 0.38484, -0.174587, 0.032309, 0.085498, -0.553676, 0.186151, -0.545544, -0.061488, -0.031354, 0.087134, -0.363706, 0.073955, -0.504258, -0.205663, 0.23956, -0.387632, -0.383274, -0.215808, 0.049285, 0.085527, 0.352964, 0.070507, 0.387658, 0.062912, 0.04903, 0.112508, 0.11396, 0.114747, 0.059266, 0.374221, 0.08251, 0.079392, 0.1054, 0.105651, 0.103341, 0.106131, 0.104595, 0.104295, 0.076246, 0.084908]"
Cc1c(C2CC3CN(C)C(=O)C34CCCN24)[nH]c2c(C)cccc12,"[-0.339701, -0.023926, 0.078884, 0.083844, -0.209615, -0.039205, -0.06287, -0.15483, -0.209577, 0.446076, -0.535492, 0.067235, -0.180376, -0.140884, -0.032409, -0.224533, -0.344389, 0.100185, 0.071409, -0.358359, -0.191638, -0.133503, -0.146829, -0.04694, 0.100424, 0.112995, 0.103583, 0.05858, 0.088891, 0.099588, 0.074272, 0.075201, 0.089808, 0.096861, 0.102763, 0.115712, 0.081551, 0.086657, 0.070717, 0.082346, 0.072752, 0.067671, 0.3021, 0.112139, 0.119696, 0.111187, 0.101665, 0.097009, 0.103275]"
ClC[C@@H]1[C@H](O)[C@@H](O)[C@H](n2c3c(nc2)c(N)ncc3)C1,"[-0.18948, -0.059056, -0.038259, 0.16752, -0.577924, 0.143937, -0.580423, 0.098933, -0.081116, 0.132197, -0.01806, -0.442188, 0.129542, 0.404613, -0.662077, -0.515812, 0.097319, -0.299539, -0.217164, 0.109255, 0.114028, 0.083062, 0.051174, 0.398443, 0.055192, 0.391209, 0.088259, 0.103155, 0.348201, 0.352104, 0.08588, 0.133145, 0.100978, 0.092951]"
CC(C)OC(C)c1n[nH]c(=O)n1CCc1ccccc1F,"[-0.395672, 0.286421, -0.411171, -0.314327, 0.185989, -0.388364, 0.203724, -0.302157, -0.28131, 0.579902, -0.603357, -0.204176, -0.003205, -0.18431, -0.012769, -0.123858, -0.120084, -0.071748, -0.231158, 0.239779, -0.15648, 0.113256, 0.120887, 0.113173, 0.019906, 0.11976, 0.122184, 0.104209, 0.046008, 0.126937, 0.121052, 0.12375, 0.333854, 0.095759, 0.085457, 0.081729, 0.105391, 0.117453, 0.106491, 0.110823, 0.140253]"
O=C(O[C@H]1C(=O)N2[C@@]3(C)[C@@H]1CC[C@@H]3CC2)[C@@H](OC)c1ccccc1,"[-0.481995, 0.556687, -0.290658, 0.068036, 0.469448, -0.510356, -0.276504, 0.203419, -0.389209, -0.10275, -0.149597, -0.164007, -0.025673, -0.191183, -0.005778, 0.01984, -0.237912, -0.14021, 0.048001, -0.132892, -0.097343, -0.103434, -0.091425, -0.137249, 0.081617, 0.116657, 0.12218, 0.124115, 0.081874, 0.082909, 0.083391, 0.079342, 0.082473, 0.068986, 0.087658, 0.093022, 0.071763, 0.084208, 0.088575, 0.087751, 0.086224, 0.106939, 0.113223, 0.105998, 0.101957, 0.102586, 0.109296]"
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1C1CCNC1,"[-0.527526, 0.417822, -0.062298, -0.088079, -0.086735, -0.071299, -0.117929, 0.019041, 0.121465, 0.01633, -0.093622, -0.227042, 0.303062, -0.168359, -0.224857, -0.096702, -0.276503, 0.015573, 0.096099, -0.212862, 0.015649, -0.43795, -0.052651, 0.118054, 0.113246, 0.111723, 0.107671, 0.114983, 0.142895, 0.143281, 0.118207, 0.06871, 0.080853, 0.094385, 0.064647, 0.063296, 0.242921, 0.076903, 0.0776]"
Cc1cc(C(F)F)n(CC(=O)NCC23CC4CC(CC(C4)C2)C3)n1,"[-0.383275, 0.258383, -0.309508, -0.023254, 0.418262, -0.210093, -0.227052, 0.147859, -0.197679, 0.532563, -0.56006, -0.397764, -0.021929, 0.120844, -0.208761, 0.044282, -0.193668, 0.046132, -0.188217, 0.044603, -0.192851, -0.212767, -0.209378, -0.382079, 0.128803, 0.13042, 0.127943, 0.162202, 0.045006, 0.127374, 0.140179, 0.2792, 0.084262, 0.067563, 0.079794, 0.070897, 0.046861, 0.070764, 0.071385, 0.044908, 0.069916, 0.069188, 0.045924, 0.070181, 0.07093, 0.079286, 0.074819, 0.071141, 0.076464]"
COc1cc(C2NCCC3(OCCO3)C2(C)C)cc(OC)c1OC,"[-0.136433, -0.224194, 0.172401, -0.278772, 0.098004, 0.074275, -0.460684, 0.039366, -0.2746, 0.407106, -0.329086, 0.041532, 0.041382, -0.334384, 0.064803, -0.369474, -0.372818, -0.278691, 0.181692, -0.194891, -0.127187, 0.010627, -0.213442, -0.137774, 0.103485, 0.093997, 0.089734, 0.123578, 0.054391, 0.233907, 0.048363, 0.051026, 0.101312, 0.108932, 0.069124, 0.054563, 0.059885, 0.064161, 0.103321, 0.105184, 0.109279, 0.10878, 0.105721, 0.107738, 0.127668, 0.099417, 0.092685, 0.092834, 0.105018, 0.096202, 0.090939]"
COC1(C#CC(O)(c2ccccn2)C2CCCC2)CN2CCC1CC2,"[-0.126274, -0.285652, 0.279776, -0.148099, -0.130059, 0.292004, -0.565081, 0.168289, -0.165438, -0.030089, -0.154237, 0.099465, -0.353716, -0.039187, -0.154695, -0.112659, -0.111487, -0.152613, -0.120192, -0.23423, -0.022163, -0.180262, -0.031426, -0.182289, -0.0231, 0.076892, 0.085015, 0.100702, 0.361792, 0.121081, 0.111412, 0.119074, 0.08897, 0.072274, 0.072279, 0.065654, 0.061666, 0.062423, 0.061174, 0.062952, 0.069647, 0.073062, 0.0847, 0.091334, 0.063617, 0.066913, 0.076937, 0.07727, 0.072438, 0.078438, 0.072026, 0.069083, 0.064589]"
O=C(c1ccccc1)[C@H]1[C@](O)(c2ccccc2)CC[N@+](CC)(C)C1,"[-0.435053, 0.445553, -0.038976, -0.105773, -0.083726, -0.071148, -0.087331, -0.094589, -0.192987, 0.302559, -0.549524, -0.017439, -0.140492, -0.082534, -0.096948, -0.071275, -0.129608, -0.250065, -0.04757, 0.170107, -0.01562, -0.363628, -0.264637, -0.087317, 0.106807, 0.110618, 0.11003, 0.111039, 0.114669, 0.098588, 0.38764, 0.101314, 0.107632, 0.109379, 0.107414, 0.100176, 0.127147, 0.113603, 0.110689, 0.098467, 0.108566, 0.114315, 0.123765, 0.125498, 0.14806, 0.145399, 0.148306, 0.147942, 0.117998, 0.112957]"
O=C1N=C(Nc2ccc(OC)cc2)C(CCCC)(CC)C(=O)N1,"[-0.571836, 0.720974, -0.623961, 0.430185, -0.377098, 0.175122, -0.12927, -0.226804, 0.26512, -0.21096, -0.1331, -0.199057, -0.142674, -0.063985, -0.161197, -0.130754, -0.073471, -0.327936, -0.108163, -0.322795, 0.564704, -0.526133, -0.51281, 0.313018, 0.126927, 0.123811, 0.112407, 0.098819, 0.098093, 0.133553, 0.128837, 0.088914, 0.077659, 0.076804, 0.077111, 0.066458, 0.063963, 0.099954, 0.095702, 0.100866, 0.088784, 0.075828, 0.084368, 0.106586, 0.109411, 0.338025]"
N#CC(C(=O)CC1Sc2ccccc2NC1=O)c1ccccn1,"[-0.43743, 0.3165, -0.193117, 0.501269, -0.415674, -0.282265, -0.089947, -0.072426, -0.032729, -0.11807, -0.11281, -0.085699, -0.192603, 0.193962, -0.405989, 0.544845, -0.535108, 0.235847, -0.171464, -0.030851, -0.142515, 0.10202, -0.375332, 0.146979, 0.126143, 0.156528, 0.119836, 0.119642, 0.112197, 0.109709, 0.127983, 0.323618, 0.130798, 0.118709, 0.118953, 0.088492]"
CC(C)(CC(=O)O)c1cc(Br)cs1,"[-0.399238, 0.232368, -0.38363, -0.340644, 0.718973, -0.549372, -0.57161, -0.005078, -0.22417, 0.10188, -0.112906, -0.258247, 0.085774, 0.113458, 0.125935, 0.115682, 0.121746, 0.11896, 0.113685, 0.130937, 0.135987, 0.419847, 0.139041, 0.170623]"
Cn1nc(-c2ccccc2)c(CN2CCOC(C#N)C2)c1Cl,"[-0.244795, 0.168026, -0.363953, 0.098166, 0.057837, -0.125657, -0.094358, -0.099491, -0.086798, -0.129816, -0.132093, -0.038889, -0.187706, -0.076342, 0.042298, -0.282659, 0.154046, 0.250174, -0.43779, -0.106375, 0.088938, -0.063013, 0.119687, 0.142336, 0.120353, 0.107561, 0.106139, 0.104087, 0.102438, 0.109471, 0.061364, 0.07636, 0.085182, 0.075683, 0.055634, 0.062786, 0.098618, 0.100197, 0.082353]"
Nc1ccc(Br)c(F)c1C(F)(F)F,"[-0.651104, 0.352981, -0.233305, -0.066685, -0.063573, -0.101139, 0.285883, -0.129797, -0.390061, 0.804728, -0.246096, -0.258922, -0.26012, 0.352087, 0.340911, 0.134057, 0.130156]"
NC(=O)c1nsc2c(=O)n(CC(=O)Nc3ccccc3F)cnc12,"[-0.676324, 0.589062, -0.553972, 0.064017, -0.307629, 0.272336, -0.210025, 0.494533, -0.508666, -0.113555, -0.166984, 0.551081, -0.55923, -0.430593, 0.087576, -0.144153, -0.097862, -0.060398, -0.213613, 0.213198, -0.145126, 0.215229, -0.376046, 0.166523, 0.356511, 0.317541, 0.146635, 0.139573, 0.335585, 0.132373, 0.112795, 0.111116, 0.143047, 0.115445]"
CC(CNC(=O)C1CCC(=O)NC1)c1c(Cl)cccc1Cl,"[-0.352387, 0.027428, -0.002183, -0.409044, 0.542044, -0.566806, -0.1327, -0.12109, -0.254814, 0.576158, -0.634981, -0.415516, 0.016636, -0.045666, 0.115392, -0.118527, -0.167321, -0.059122, -0.166698, 0.115576, -0.086909, 0.110257, 0.103288, 0.112423, 0.056622, 0.068174, 0.077118, 0.291841, 0.083315, 0.087399, 0.081752, 0.121262, 0.116516, 0.315676, 0.076976, 0.066417, 0.127095, 0.119009, 0.12539]"
O=c1c(Br)c[nH]cc1NS(=O)(=O)c1ccccc1F,"[-0.514761, 0.319724, -0.094395, -0.097411, 0.032457, -0.185337, -0.07493, 0.098775, -0.50159, 1.18996, -0.553222, -0.546735, -0.243758, -0.055442, -0.114652, -0.032237, -0.221756, 0.319255, -0.139382, 0.124271, 0.316579, 0.132486, 0.323286, 0.126678, 0.120032, 0.118059, 0.154044]"
s1c(NC(=O)C)nc(C)c1-c1oc(OC)nc1,"[0.011196, 0.318607, -0.424084, 0.655516, -0.558893, -0.485084, -0.471547, 0.269248, -0.380535, -0.16612, 0.167631, -0.245352, 0.551061, -0.22159, -0.116815, -0.500844, -0.085087, 0.339382, 0.158002, 0.164776, 0.157274, 0.137289, 0.128047, 0.128106, 0.109357, 0.119969, 0.10651, 0.133981]"
Clc1c(Cl)cc2c(c1)C(=O)N(c1ncccn1)C2=O,"[-0.073787, 0.101563, 0.101536, -0.073931, -0.108399, -0.057127, -0.055607, -0.110047, 0.52564, -0.441022, -0.304917, 0.505637, -0.403442, 0.152043, -0.218475, 0.155784, -0.403227, 0.52061, -0.438212, 0.146814, 0.147416, 0.100264, 0.135091, 0.095796]"
CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)OC(F)(F)F,"[-0.545569, 1.2808, -0.565667, -0.580205, -0.541281, 0.289079, -0.187995, -0.095604, 0.127944, -0.133805, -0.131071, -0.167295, 0.630801, -0.48284, -0.438977, 0.987986, -0.260129, -0.258128, -0.247971, 0.19544, 0.198827, 0.196241, 0.3157, 0.140585, 0.132985, 0.14015]"
S(c1ccncc1)Cc1c(C)[nH]c2nc(N)[nH]c(=O)c12,"[-0.159189, 0.110702, -0.155926, 0.101805, -0.353998, 0.096424, -0.175926, -0.140053, -0.044801, 0.181888, -0.386197, -0.345833, 0.358192, -0.599223, 0.613718, -0.701313, -0.472839, 0.559055, -0.569651, -0.303773, 0.127002, 0.084047, 0.083515, 0.119453, 0.113857, 0.120028, 0.129457, 0.118055, 0.131644, 0.329637, 0.346644, 0.352579, 0.331017]"
O=C(O)Cc1c[nH]c2nccc(Br)c12,"[-0.563243, 0.693561, -0.564669, -0.305183, 8.8e-05, -0.037985, -0.302524, 0.327025, -0.420884, 0.117939, -0.233138, 0.122255, -0.085653, -0.123871, 0.422498, 0.127848, 0.144292, 0.125684, 0.334105, 0.088168, 0.133687]"
CC(=O)OC1CC=C(CCN2CCCCC2)CC1OC(C)=O,"[-0.498241, 0.691046, -0.561084, -0.306233, 0.138622, -0.178982, -0.179811, 0.095996, -0.196159, -0.029117, -0.227192, -0.012587, -0.145615, -0.110988, -0.148875, -0.031498, -0.221327, 0.159095, -0.314923, 0.686656, -0.498108, -0.560311, 0.14853, 0.159088, 0.160169, 0.06031, 0.100265, 0.094945, 0.100458, 0.084091, 0.082238, 0.037914, 0.063022, 0.046729, 0.04759, 0.07354, 0.07615, 0.060156, 0.06284, 0.066389, 0.070156, 0.053775, 0.066533, 0.09422, 0.10764, 0.060109, 0.151366, 0.163497, 0.157913]"
Cc1cc(Cc2nc(Cc3cccs3)no2)on1,"[-0.384463, 0.283142, -0.366386, 0.262885, -0.28854, 0.434065, -0.497013, 0.352774, -0.221058, 0.039561, -0.187215, -0.116938, -0.197732, 0.056176, -0.28892, -0.090981, -0.084331, -0.297749, 0.138684, 0.136427, 0.138574, 0.175681, 0.156437, 0.163769, 0.137335, 0.134138, 0.133664, 0.126463, 0.151548]"
Cc1cnn(C(=O)CCn2nc(C(F)(F)F)c(Cl)c2C2CC2)c1,"[-0.352616, 0.079387, -0.028928, -0.285659, 0.036072, 0.537854, -0.464361, -0.299986, -0.030546, 0.138326, -0.291424, -0.112442, 0.775713, -0.255645, -0.253744, -0.23558, -0.02723, -0.044848, 0.057831, -0.047634, -0.215272, -0.22104, -0.151516, 0.123225, 0.123004, 0.121837, 0.131615, 0.139064, 0.131037, 0.096638, 0.116388, 0.097859, 0.113828, 0.121975, 0.122347, 0.113749, 0.140724]"
S1(=O)(=O)N([C@@H](C(=O)NO)C)CNc2c1ccc(OC)c2,"[1.147364, -0.568739, -0.592123, -0.357424, 0.070093, 0.508685, -0.518946, -0.260897, -0.384922, -0.381256, 0.130089, -0.40517, 0.281295, -0.257255, -0.032847, -0.272974, 0.298949, -0.204975, -0.132832, -0.344487, 0.080715, 0.290466, 0.368341, 0.120791, 0.131469, 0.125365, 0.053762, 0.100413, 0.294743, 0.125302, 0.126681, 0.099246, 0.099209, 0.111389, 0.150482]"
CCS(=O)(=O)N1CC(N(C)Cc2cncnc2)C2OCCCC12,"[-0.303998, -0.256088, 1.146784, -0.585083, -0.579929, -0.33986, -0.078651, 0.042711, -0.161153, -0.228629, -0.076431, 0.011701, 0.104652, -0.383255, 0.237539, -0.382191, 0.074504, 0.103051, -0.261472, 0.066884, -0.160759, -0.171295, 0.071606, 0.114855, 0.115122, 0.124469, 0.139677, 0.137428, 0.095734, 0.075788, 0.066644, 0.102099, 0.103007, 0.084121, 0.060712, 0.084996, 0.088851, 0.080319, 0.093515, 0.038206, 0.066729, 0.043715, 0.076162, 0.081227, 0.085445, 0.083182, 0.06736]"
Clc1cc(N2CCN(C(N)=C(C(=O)C)C(=O)C)CC2)ccc1,"[-0.145964, 0.182332, -0.285542, 0.20728, -0.17352, -0.04935, -0.049748, -0.126579, 0.45351, -0.647462, -0.467232, 0.502023, -0.562959, -0.450836, 0.525012, -0.551558, -0.456466, -0.037618, -0.041775, -0.220397, -0.055058, -0.215458, 0.125248, 0.064855, 0.094519, 0.094165, 0.096985, 0.33824, 0.343937, 0.133163, 0.129409, 0.134684, 0.140562, 0.126408, 0.141053, 0.080939, 0.097179, 0.094307, 0.07501, 0.117177, 0.111383, 0.128142]"
CSc1c(C)cccc1OCC(=O)Nc1cc(=O)n(C)c(=O)n1C,"[-0.347974, -0.065298, -0.11898, 0.150145, -0.376426, -0.200672, -0.062067, -0.233719, 0.22897, -0.205268, -0.082159, 0.548739, -0.484621, -0.464285, 0.388751, -0.466579, 0.544315, -0.556511, -0.180019, -0.206002, 0.57623, -0.561253, -0.160491, -0.203404, 0.121792, 0.132997, 0.142336, 0.119128, 0.1206, 0.111356, 0.107763, 0.107104, 0.118643, 0.110009, 0.110571, 0.334908, 0.171909, 0.11491, 0.125086, 0.121001, 0.125894, 0.116578, 0.125997]"
COC1(OC)N=C(N)C2(C#N)CC(C)=CCC12C#N,"[-0.121439, -0.308961, 0.516058, -0.293992, -0.112022, -0.599055, 0.442412, -0.612091, -0.000446, 0.281894, -0.424133, -0.218139, 0.13826, -0.371183, -0.181848, -0.154006, -0.043998, 0.288482, -0.44036, 0.089926, 0.088547, 0.109016, 0.095616, 0.105715, 0.094508, 0.35919, 0.345445, 0.112303, 0.115805, 0.119628, 0.121312, 0.119232, 0.115591, 0.113229, 0.109506]"
O=c1[nH]c2ccc(CP(=O)(O)O)cc2[nH]c1=O,"[-0.55104, 0.445269, -0.35185, 0.134828, -0.175884, -0.159905, 0.149994, -0.468869, 1.394639, -0.842574, -0.69597, -0.705566, -0.248401, 0.154899, -0.346529, 0.447129, -0.550793, 0.355077, 0.140657, 0.126522, 0.167283, 0.168973, 0.461298, 0.459031, 0.144808, 0.346973]"
C=CCC1(O)c2ccccc2CCc2ccccc21,"[-0.347738, -0.005052, -0.239867, 0.290357, -0.5707, -0.021702, -0.119523, -0.113473, -0.095206, -0.159787, 0.080637, -0.146768, -0.180009, 0.089088, -0.163211, -0.09617, -0.115036, -0.123917, -0.06239, 0.138761, 0.126607, 0.08381, 0.100527, 0.103243, 0.378846, 0.099815, 0.104622, 0.102997, 0.103867, 0.085295, 0.081335, 0.082602, 0.09515, 0.106171, 0.103444, 0.104765, 0.098608]"
CC(C)(C)C(=O)NC(n1cccnc1=O)C(Cl)(Cl)Cl,"[-0.376706, 0.149884, -0.374396, -0.373534, 0.537847, -0.507934, -0.475165, 0.155491, -0.1716, 0.109516, -0.255718, 0.212941, -0.461485, 0.624948, -0.556636, 0.230676, -0.103754, -0.082968, -0.075314, 0.106709, 0.123855, 0.116874, 0.11549, 0.11255, 0.115992, 0.122244, 0.108684, 0.120829, 0.278161, 0.124221, 0.110729, 0.14034, 0.097233]"
CSc1c(CCC(C)O)c(O)c(C)c(O)c1C(C)=O,"[-0.351441, -0.046234, 0.009518, -0.060389, -0.150269, -0.204401, 0.311493, -0.391136, -0.592099, 0.231305, -0.464877, -0.120817, -0.344288, 0.255114, -0.471087, -0.222406, 0.549033, -0.476283, -0.490999, 0.14662, 0.126387, 0.129119, 0.084961, 0.070387, 0.08154, 0.081215, 0.013956, 0.119291, 0.110496, 0.10789, 0.367481, 0.393866, 0.125508, 0.118147, 0.12506, 0.389445, 0.152134, 0.144387, 0.142371]"
C=C(C(=O)O)[C@H]1CC[C@]2(C)CC[C@H](O)[C@@](C)(O)[C@H]2C1,"[-0.301621, -0.020612, 0.649561, -0.56396, -0.547007, 0.012293, -0.152368, -0.173781, 0.164518, -0.387236, -0.174119, -0.19809, 0.159441, -0.561224, 0.311634, -0.425352, -0.567048, -0.085877, -0.168587, 0.142401, 0.14544, 0.41879, 0.06263, 0.072168, 0.072701, 0.074153, 0.067285, 0.107716, 0.098068, 0.103024, 0.072246, 0.075538, 0.079491, 0.077811, 0.035493, 0.368406, 0.117913, 0.117361, 0.119712, 0.377451, 0.067906, 0.076977, 0.078757]"
Cc1ccc2oc(-c3nccn3CCN(C)S(C)(=O)=O)c(C)c2c1,"[-0.373264, 0.139541, -0.155704, -0.199721, 0.193903, -0.193725, 0.071933, 0.193329, -0.414456, -0.047457, -0.124807, 0.009042, -0.066924, -0.038614, -0.298326, -0.205172, 1.216215, -0.52803, -0.585407, -0.593454, 0.024625, -0.338879, -0.053772, -0.188626, 0.116632, 0.116186, 0.116751, 0.110893, 0.12917, 0.117862, 0.137521, 0.097063, 0.089698, 0.081493, 0.087658, 0.11741, 0.09496, 0.114251, 0.19093, 0.185126, 0.184852, 0.118259, 0.12122, 0.115825, 0.113988]"
C[C@H](OCC=Cc1ccccc1)c1nc2ccccc2c(=O)n1N,"[-0.394771, 0.155929, -0.294506, 0.072276, -0.116154, -0.164814, 0.099699, -0.149128, -0.100151, -0.102302, -0.096866, -0.142974, 0.277919, -0.444625, 0.231368, -0.163555, -0.065998, -0.110296, -0.076888, -0.137291, 0.467369, -0.531954, -0.010585, -0.535552, 0.124131, 0.120376, 0.132733, 0.037697, 0.056373, 0.06419, 0.113774, 0.108809, 0.105859, 0.104369, 0.10018, 0.10506, 0.108474, 0.122066, 0.109984, 0.111319, 0.115686, 0.293786, 0.298982]"
O=C1CCC(C(=O)OC2=NC(C(=O)Nc3ccc(Cl)cc3)CC2)N1,"[-0.592982, 0.592032, -0.261685, -0.14409, 0.045765, 0.566897, -0.464591, -0.302769, 0.47163, -0.477444, 0.035103, 0.530383, -0.517348, -0.425087, 0.235191, -0.162184, -0.143712, 0.13941, -0.150222, -0.144851, -0.179346, -0.157273, -0.247496, -0.443002, 0.124724, 0.127159, 0.100527, 0.096479, 0.092309, 0.073594, 0.312688, 0.131681, 0.129577, 0.126951, 0.124339, 0.089513, 0.094844, 0.119835, 0.126228, 0.327222]"
O=C(OC(C)(C)C)N1C2=CCC(=O)C3C2(CC1)CCC3,"[-0.565382, 0.66816, -0.361012, 0.452064, -0.439508, -0.421722, -0.43934, -0.202392, 0.112379, -0.241833, -0.229007, 0.501529, -0.500721, -0.144304, 0.09251, -0.192272, -0.009357, -0.173879, -0.116888, -0.134038, 0.125546, 0.125837, 0.122189, 0.120005, 0.121169, 0.120336, 0.126528, 0.121797, 0.126442, 0.118214, 0.11676, 0.113397, 0.099173, 0.096541, 0.088018, 0.081158, 0.068672, 0.08236, 0.076686, 0.072513, 0.06816, 0.078262, 0.075248]"
COc1cc(F)c(C(=CC(=O)O)C(C)(C)C)cc1F,"[-0.135588, -0.186816, 0.16676, -0.332851, 0.254216, -0.152611, -0.058245, 0.090751, -0.330583, 0.731505, -0.593273, -0.546876, 0.232183, -0.384042, -0.387343, -0.384302, -0.223275, 0.158146, -0.147197, 0.1039, 0.102742, 0.108457, 0.167956, 0.155605, 0.43894, 0.11087, 0.117573, 0.108204, 0.115005, 0.10605, 0.109379, 0.112484, 0.10611, 0.115322, 0.150843]"
N#Cc1ccccc1C(=O)CC1CCCCC1C(=O)O,"[-0.427447, 0.273896, 0.021937, -0.095022, -0.085547, -0.055662, -0.103812, -0.041468, 0.466737, -0.443997, -0.305099, 0.04061, -0.1644, -0.123937, -0.126556, -0.139071, -0.141379, 0.669098, -0.560082, -0.56314, 0.126014, 0.120799, 0.114317, 0.123834, 0.093837, 0.128869, 0.062319, 0.071926, 0.084957, 0.072453, 0.06337, 0.072127, 0.074772, 0.081671, 0.080504, 0.104431, 0.428138]"
CC(=O)Oc1ccc(C2OC(=O)C(C)(C)C(=O)C23CCCCC3)cc1,"[-0.510347, 0.696844, -0.544667, -0.316737, 0.259832, -0.198042, -0.107808, 0.031006, 0.116392, -0.304309, 0.572317, -0.518301, -0.012436, -0.359593, -0.357077, 0.398093, -0.412308, -0.030254, -0.161146, -0.119479, -0.123549, -0.124496, -0.160767, -0.096333, -0.199647, 0.165546, 0.162937, 0.167406, 0.139426, 0.111898, 0.06098, 0.125943, 0.119718, 0.127065, 0.13233, 0.119628, 0.132733, 0.087887, 0.079406, 0.071793, 0.077348, 0.069783, 0.06809, 0.075095, 0.069006, 0.081145, 0.077129, 0.119944, 0.140577]"
CCOc1cc(-c2ccccc2)cn(CC#N)c1=O,"[-0.366447, 0.113451, -0.20886, 0.118728, -0.241678, 0.014675, 0.070002, -0.144136, -0.092135, -0.10431, -0.093778, -0.144811, -0.075473, -0.073675, -0.057558, 0.306267, -0.438959, 0.410047, -0.541726, 0.119302, 0.115704, 0.119203, 0.063903, 0.064225, 0.129556, 0.111406, 0.106118, 0.105094, 0.106167, 0.105311, 0.116885, 0.136661, 0.150843]"
CN1CCN2c3ccccc3CC(C#N)(C#N)C2C1,"[-0.230245, -0.166856, -0.064731, -0.039792, -0.180233, 0.134115, -0.204263, -0.078061, -0.139418, -0.128779, 0.001291, -0.205658, 0.059115, 0.272345, -0.39775, 0.275469, -0.396434, 0.068596, -0.086925, 0.078557, 0.108451, 0.099546, 0.068848, 0.096093, 0.084778, 0.068414, 0.110421, 0.106192, 0.103245, 0.111873, 0.122912, 0.121901, 0.074899, 0.073624, 0.07846]"
COc1cccc(C23CCCC(C2)NCC3Br)c1OC,"[-0.131836, -0.225086, 0.136478, -0.208109, -0.113433, -0.15241, -0.050116, 0.112201, -0.179634, -0.114669, -0.188656, 0.171215, -0.221967, -0.472386, -0.021351, 0.031739, -0.212391, 0.110654, -0.172602, -0.127846, 0.087606, 0.105781, 0.091231, 0.126652, 0.103752, 0.104367, 0.072609, 0.086176, 0.06348, 0.069995, 0.068935, 0.076396, 0.043569, 0.083826, 0.097611, 0.251759, 0.079538, 0.04835, 0.087387, 0.097587, 0.088762, 0.094837]"
Cc1ccc2c(c1)=C1N=CN=C(N3CC(C)OC(C)C3)C1N=2,"[-0.374177, 0.135234, -0.105915, -0.17521, 0.244343, -0.083696, -0.167005, 0.194965, -0.469332, 0.291945, -0.528741, 0.358228, -0.032861, -0.117327, 0.229767, -0.396634, -0.343768, 0.229505, -0.393465, -0.112926, -0.015213, -0.471395, 0.118108, 0.116471, 0.119484, 0.109137, 0.119457, 0.112129, 0.075705, 0.096071, 0.105834, 0.0316, 0.118613, 0.120947, 0.12521, 0.036116, 0.124757, 0.119223, 0.117183, 0.095981, 0.105199, 0.136453]"
O=C1C#CC2=C(C(=O)C(C)=C(C)C2=O)C#CCCC1,"[-0.461171, 0.528561, -0.186038, 0.001026, -0.021358, 0.057898, 0.379646, -0.400481, 0.016439, -0.357419, 0.023435, -0.357656, 0.38195, -0.406474, -0.169124, 0.01697, -0.108964, -0.089562, -0.251589, 0.128805, 0.131159, 0.126158, 0.129113, 0.132551, 0.126561, 0.114944, 0.119504, 0.08294, 0.08958, 0.112261, 0.110334]"
CC(CC(=O)O)Oc1ccccc1Br,"[-0.414128, 0.286757, -0.389339, 0.705629, -0.533267, -0.560575, -0.31204, 0.226251, -0.193356, -0.080498, -0.104222, -0.123343, 0.010371, -0.109271, 0.136294, 0.116384, 0.121623, 0.05347, 0.143774, 0.132299, 0.418963, 0.123308, 0.108857, 0.113249, 0.122809]"
CC1(N)c2ccccc2-c2[nH]c(=O)c3nccn3c21,"[-0.424818, 0.290474, -0.726537, 0.00087, -0.125146, -0.096056, -0.095836, -0.130677, -0.004164, 0.110243, -0.347373, 0.478305, -0.546571, 0.114695, -0.379382, -0.008154, -0.118276, 0.041874, -0.029516, 0.127426, 0.118169, 0.125925, 0.289745, 0.301882, 0.115296, 0.104771, 0.109012, 0.114011, 0.326873, 0.124923, 0.138011]"
Cc1cc(C)c(-c2nc3ccc(CO)cn3c2N)c(C)c1,"[-0.372435, 0.173931, -0.254297, 0.136463, -0.371143, -0.086159, 0.092568, -0.497849, 0.279513, -0.183897, -0.127621, -0.015599, 0.088934, -0.546516, -0.046541, -0.038697, 0.175563, -0.679702, 0.138479, -0.37094, -0.250856, 0.115202, 0.11739, 0.115424, 0.11052, 0.110877, 0.117448, 0.123517, 0.138306, 0.115504, 0.054202, 0.075224, 0.377736, 0.105482, 0.308461, 0.309433, 0.111838, 0.122401, 0.118117, 0.109718]"
O=C(NCc1ccco1)C1=C(O)CN(c2ccccc2)C1=O,"[-0.55293, 0.576849, -0.421655, -0.038557, 0.18939, -0.249663, -0.205657, 0.015578, -0.173941, -0.360175, 0.350197, -0.424109, -0.145628, -0.175465, 0.203534, -0.214603, -0.079438, -0.135118, -0.07586, -0.195032, 0.506921, -0.498418, 0.282795, 0.095693, 0.10892, 0.154936, 0.140252, 0.111568, 0.420346, 0.122678, 0.122213, 0.108313, 0.102082, 0.10244, 0.104084, 0.127459]"
CCn1c(C)c(-c2c(O)c(=O)c2=O)c(=O)n1-c1ccccc1,"[-0.363966, 0.007482, -0.030642, 0.246504, -0.402171, -0.20235, -0.066168, 0.180771, -0.392733, 0.219477, -0.397785, 0.306622, -0.397456, 0.46252, -0.487095, -0.176454, 0.173266, -0.169419, -0.079024, -0.119038, -0.081099, -0.18495, 0.112758, 0.113404, 0.121999, 0.097551, 0.080585, 0.15547, 0.140355, 0.151625, 0.415021, 0.128432, 0.108983, 0.105884, 0.107495, 0.114146]"
Cc1nn(C)c(Cl)c1C(O)c1c(C)nn(C)c1Cl,"[-0.381366, 0.216841, -0.390904, 0.159869, -0.24379, 0.083908, -0.056513, -0.229606, 0.273793, -0.539478, -0.232296, 0.216984, -0.375742, -0.388817, 0.160368, -0.244491, 0.084137, -0.058563, 0.126586, 0.128717, 0.121292, 0.140297, 0.115142, 0.118245, 0.067714, 0.363334, 0.129109, 0.123355, 0.133603, 0.119644, 0.116758, 0.141875]"
[S+](O)(c1nc2c([nH]1)cccc2)Cc1c(N)c(OC)ccc1,"[0.671074, -0.496849, 0.149973, -0.397698, 0.155244, 0.167221, -0.295137, -0.186726, -0.0626, -0.096154, -0.138965, -0.278134, -0.033882, 0.155864, -0.623942, 0.153845, -0.201242, -0.129794, -0.203875, -0.096571, -0.153, 0.454804, 0.340477, 0.136659, 0.118906, 0.11697, 0.135103, 0.169459, 0.170747, 0.324953, 0.307836, 0.113413, 0.101376, 0.099182, 0.130461, 0.112881, 0.108119]"
CN1CCC(Cn2c3c(ccc2=O)CC(NC2CCOC2)CC3)CC1,"[-0.230029, -0.19739, -0.022571, -0.190479, 0.022746, -0.065158, -0.130819, 0.157811, -0.045505, -0.059298, -0.282117, 0.490347, -0.590058, -0.208353, 0.160567, -0.504342, 0.156182, -0.220158, 0.075439, -0.309466, -0.002774, -0.183933, -0.184796, -0.182877, -0.011734, 0.093277, 0.097323, 0.071203, 0.074599, 0.051257, 0.092441, 0.071152, 0.044271, 0.074092, 0.101816, 0.114265, 0.137161, 0.089288, 0.088008, 0.050477, 0.250638, 0.051303, 0.08497, 0.091777, 0.057152, 0.037109, 0.058941, 0.049871, 0.085702, 0.083845, 0.095319, 0.100218, 0.080882, 0.084461, 0.050909, 0.045042]"
CCC(C)N1CCN(CC(C)(NC)C(N)=O)CC1,"[-0.320969, -0.129817, 0.156991, -0.384065, -0.228237, -0.052447, -0.041058, -0.165959, -0.095748, 0.155332, -0.402957, -0.42251, -0.16737, 0.565001, -0.683816, -0.598831, -0.05426, -0.037467, 0.093948, 0.099009, 0.099927, 0.06239, 0.073984, 0.011169, 0.103217, 0.113312, 0.112009, 0.04534, 0.078777, 0.053627, 0.068192, 0.077075, 0.072592, 0.119648, 0.116756, 0.114443, 0.226103, 0.091495, 0.074773, 0.091099, 0.346875, 0.320028, 0.081873, 0.048825, 0.052787, 0.058912]"
Cc1ccc2cccc(Oc3ncnc(N4CCCC(C)C4)c3N)c2n1,"[-0.408298, 0.333309, -0.209527, -0.072962, 0.030725, -0.152175, -0.076125, -0.18565, 0.19218, -0.248299, 0.340489, -0.475098, 0.259126, -0.467067, 0.283332, -0.146538, -0.026827, -0.145077, -0.158182, 0.062391, -0.360853, -0.053662, 0.007683, -0.610661, 0.10733, -0.373456, 0.130949, 0.130368, 0.131724, 0.126864, 0.11759, 0.109154, 0.112926, 0.133274, 0.077643, 0.07617, 0.055367, 0.080691, 0.077792, 0.070709, 0.067663, 0.050535, 0.106477, 0.104631, 0.103096, 0.061858, 0.072613, 0.257973, 0.297824]"
CCCCCC1=C2CNC(C)(C(=O)OC)C=C2C(C)C1=O,"[-0.329593, -0.073219, -0.123001, -0.120558, -0.140693, -0.077835, 0.029843, -0.005212, -0.463358, 0.179661, -0.39514, 0.546971, -0.506293, -0.242033, -0.127409, -0.206633, 0.024891, -0.075406, -0.337642, 0.398919, -0.478021, 0.095453, 0.097551, 0.097048, 0.060961, 0.059824, 0.069496, 0.065286, 0.071911, 0.066918, 0.087577, 0.074564, 0.085284, 0.090641, 0.246798, 0.119951, 0.127579, 0.12434, 0.107532, 0.114035, 0.105872, 0.122084, 0.09832, 0.109611, 0.111949, 0.111174]"
S(=O)(=O)(N1C2c3c(cccc3CC1)C(=O)NC2)Cc1ccccc1,"[1.155697, -0.570613, -0.571373, -0.348827, 0.085949, -0.012251, -0.082046, -0.09665, -0.096319, -0.134772, 0.075283, -0.186264, -0.009368, 0.53061, -0.595253, -0.407077, -0.038235, -0.356226, 0.114684, -0.141948, -0.090432, -0.09664, -0.092848, -0.141671, 0.063535, 0.116933, 0.110323, 0.109657, 0.09594, 0.102129, 0.069366, 0.094374, 0.322566, 0.069352, 0.095272, 0.149175, 0.15772, 0.11494, 0.108214, 0.10749, 0.107334, 0.11227]"
CC(C)Cn1c(S(=O)(=O)O)nc2cccc(Cl)c12,"[-0.363124, 0.100014, -0.368349, -0.075161, -0.015688, 0.07767, 1.230467, -0.54793, -0.544699, -0.606181, -0.40558, 0.16904, -0.150519, -0.084826, -0.159885, 0.078685, -0.089929, 0.035013, 0.101843, 0.111592, 0.113114, 0.044128, 0.110675, 0.105093, 0.114972, 0.082665, 0.096917, 0.461401, 0.131008, 0.117173, 0.130402]"
CC1C(C#N)c2ccccc2N1Cc1nc(Cc2ccccc2)n[nH]1,"[-0.394085, 0.157761, -0.072129, 0.300653, -0.461968, -0.019947, -0.121713, -0.135448, -0.073414, -0.202661, 0.136894, -0.185808, -0.103487, 0.316612, -0.522485, 0.34692, -0.241306, 0.120363, -0.156043, -0.095387, -0.112903, -0.091139, -0.155193, -0.358899, -0.168402, 0.122341, 0.124988, 0.120929, 0.061189, 0.124693, 0.119137, 0.106871, 0.105717, 0.11722, 0.110348, 0.114181, 0.117026, 0.116477, 0.107005, 0.102666, 0.101862, 0.101682, 0.107462, 0.31142]"
C=C[C@H](C(=O)O)N1CC[C@H](C(=O)OC(C)(C)C)C[C@@H]1N,"[-0.299512, -0.068093, -0.029625, 0.65059, -0.532409, -0.550549, -0.274324, -0.017178, -0.16438, -0.106422, 0.603226, -0.528362, -0.34117, 0.451067, -0.424075, -0.433977, -0.438452, -0.220897, 0.291128, -0.760734, 0.139109, 0.133697, 0.10193, 0.096919, 0.421837, 0.066778, 0.076223, 0.07296, 0.082674, 0.080843, 0.120934, 0.120975, 0.12069, 0.123938, 0.121264, 0.12655, 0.125911, 0.120589, 0.125894, 0.095172, 0.099697, 0.04258, 0.284087, 0.2929]"
Cc1ccc(N2CN(C(C)(C)C)c3n[nH]cc3C2=N)cc1,"[-0.373129, 0.145898, -0.15508, -0.157216, 0.186715, -0.219343, 0.085705, -0.255009, 0.363349, -0.410398, -0.415979, -0.405162, 0.266233, -0.350262, -0.106792, -0.015973, -0.243274, 0.424342, -0.727118, -0.18762, -0.15465, 0.114261, 0.115004, 0.115375, 0.109469, 0.117814, 0.078475, 0.048576, 0.122071, 0.115164, 0.125101, 0.111354, 0.114284, 0.121518, 0.107828, 0.11533, 0.114086, 0.309375, 0.132285, 0.298054, 0.113095, 0.106244]"
FC(F)(F)c1c([N+]([O-])=O)ccc(NC(=O)C(O)(C)C)c1,"[-0.245739, 0.768065, -0.249517, -0.242082, -0.120991, 0.032203, 0.572905, -0.394043, -0.366536, -0.081933, -0.162991, 0.286904, -0.400126, 0.481757, -0.491746, 0.312005, -0.565845, -0.419122, -0.433197, -0.186857, 0.141084, 0.145633, 0.313385, 0.378565, 0.123406, 0.12699, 0.143369, 0.125068, 0.135868, 0.12848, 0.145038]"
Brc1ccc([C@@H]2CC(=NNC(=S)N)CC2)cc1,"[-0.148745, 0.106785, -0.138875, -0.129066, 0.072103, 0.002513, -0.24376, 0.313795, -0.316394, -0.2574, 0.468063, -0.583788, -0.642012, -0.212506, -0.146434, -0.134175, -0.139009, 0.12286, 0.114154, 0.074392, 0.110197, 0.110484, 0.291667, 0.349119, 0.34066, 0.108675, 0.107653, 0.084874, 0.078214, 0.112865, 0.123089]"
S=c1n(Cc2ccccc2)nc(-c2ccncc2)[nH]1,"[-0.551906, 0.311293, 0.090738, -0.074944, 0.077179, -0.142124, -0.09562, -0.099303, -0.09074, -0.141328, -0.336508, 0.28731, 0.055437, -0.170174, 0.102748, -0.337383, 0.100605, -0.158066, -0.348492, 0.10155, 0.111738, 0.103625, 0.105034, 0.102305, 0.107341, 0.104368, 0.127129, 0.091199, 0.094418, 0.126864, 0.345708]"
CC(=O)N1CCSC1c1ccc(OCCN(C)C)cc1,"[-0.471233, 0.581407, -0.590573, -0.208509, 0.004157, -0.14857, -0.159008, 0.078398, 0.000662, -0.099736, -0.235882, 0.267879, -0.250695, 0.04694, -0.063499, -0.141, -0.227903, -0.227722, -0.209104, -0.117167, 0.148915, 0.151694, 0.141281, 0.095913, 0.067099, 0.116615, 0.100814, 0.071992, 0.104717, 0.121373, 0.062904, 0.064952, 0.056211, 0.083911, 0.074345, 0.097205, 0.102328, 0.098231, 0.098404, 0.074656, 0.128011, 0.109586]"
COc1cc(C)c(Cl)c(C)c1C(C)(O)C1CCCNC1,"[-0.134121, -0.171708, 0.225256, -0.306401, 0.129381, -0.365849, -0.006646, -0.127701, 0.098918, -0.381812, -0.178868, 0.352368, -0.407176, -0.545359, -0.081709, -0.135238, -0.156835, 0.030692, -0.446187, -0.004494, 0.099697, 0.105921, 0.1003, 0.118736, 0.124055, 0.118677, 0.118774, 0.119941, 0.123427, 0.108994, 0.130348, 0.121486, 0.118291, 0.36973, 0.055109, 0.066996, 0.06445, 0.067346, 0.075853, 0.042607, 0.033025, 0.238918, 0.035366, 0.055444]"
NCC(=O)N1CCCc2cc(Cl)cc(Cl)c21,"[-0.664426, -0.073655, 0.476675, -0.548394, -0.193403, -0.004293, -0.139248, -0.160352, 0.080616, -0.218554, 0.173944, -0.123677, -0.230495, 0.087092, -0.075402, 0.056753, 0.289281, 0.276942, 0.079598, 0.104975, 0.089431, 0.069556, 0.089083, 0.077587, 0.101027, 0.096558, 0.133408, 0.149373]"
FC(F)(F)c1cc(Cl)cnc1NCc1cc2n(n1)CCNC2,"[-0.25214, 0.774161, -0.254122, -0.241467, -0.279259, -0.085764, 0.063878, -0.132442, 0.066638, -0.382584, 0.387094, -0.365938, -0.003408, 0.160654, -0.357469, 0.113418, 0.136719, -0.388741, -0.070596, -0.013264, -0.424557, -0.030854, 0.138286, 0.106759, 0.279002, 0.083355, 0.08635, 0.153638, 0.099138, 0.085883, 0.0506, 0.089437, 0.254722, 0.092233, 0.060641]"
Cc1cn([C@H]2C[C@H](O)[C@@H](CS(=O)(=O)CC(=O)O)O2)c(=O)[nH]c1=O,"[-0.348184, -0.093978, 0.048638, -0.2255, 0.306596, -0.286557, 0.215065, -0.567916, 0.157377, -0.393942, 1.171441, -0.597807, -0.588416, -0.468233, 0.726362, -0.532672, -0.545971, -0.329233, 0.64632, -0.591643, -0.479556, 0.529819, -0.543293, 0.130861, 0.123592, 0.12214, 0.109425, 0.07929, 0.14198, 0.12045, 0.043972, 0.39097, 0.066971, 0.137647, 0.167159, 0.187028, 0.19642, 0.414358, 0.35902]"
COc1ccc(CN2CCCC2)cc1Oc1nccnc1N(C)C,"[-0.130246, -0.191176, 0.145117, -0.21413, -0.13796, 0.082585, -0.082547, -0.225247, -0.026506, -0.142034, -0.145303, -0.027982, -0.229079, 0.161626, -0.238423, 0.295491, -0.360878, -0.004479, 0.024193, -0.361848, 0.198114, -0.059687, -0.222065, -0.222269, 0.096161, 0.110315, 0.100897, 0.123785, 0.105575, 0.074312, 0.070554, 0.050797, 0.068508, 0.068872, 0.064983, 0.07053, 0.063253, 0.051628, 0.068031, 0.130117, 0.096299, 0.092325, 0.094216, 0.107719, 0.102943, 0.10558, 0.097268, 0.100064]"
Cc1nn2cccnc2c1C(=O)N1CCCC1C1CCCN1C,"[-0.392942, 0.286312, -0.39212, 0.14317, 0.046686, -0.225386, 0.12731, -0.351858, 0.251255, -0.305448, 0.513065, -0.571304, -0.195624, -0.014997, -0.130868, -0.178925, 0.089704, 0.06765, -0.179774, -0.140689, -0.032582, -0.189103, -0.232815, 0.140948, 0.134151, 0.136255, 0.135214, 0.142152, 0.097756, 0.068731, 0.051722, 0.072153, 0.076776, 0.077047, 0.075835, 0.065262, 0.055495, 0.083917, 0.068395, 0.064784, 0.074955, 0.050347, 0.071607, 0.09316, 0.093985, 0.078633]"
Cn1c(=O)c2c(nc3scc(COc4ccccc4)n23)n(C)c1=O,"[-0.201018, -0.179391, 0.461891, -0.531714, -0.169173, 0.269067, -0.480576, 0.236191, 0.111146, -0.284568, 0.16378, 0.016522, -0.239437, 0.2689, -0.247676, -0.064102, -0.143849, -0.073916, -0.224208, -0.027952, -0.117637, -0.201144, 0.559558, -0.567949, 0.122875, 0.115463, 0.119356, 0.181701, 0.094635, 0.095181, 0.125525, 0.106283, 0.102858, 0.105338, 0.129961, 0.122538, 0.116688, 0.128853]"
Clc1c(N(NS(=O)(=O)C)C)ncc(C(F)(F)F)c1,"[-0.053337, 0.025199, 0.242502, -0.005601, -0.486445, 1.244426, -0.5677, -0.606613, -0.52788, -0.245741, -0.332383, 0.101747, -0.182539, 0.765622, -0.254035, -0.248687, -0.247738, -0.083769, 0.291331, 0.187659, 0.1992, 0.190149, 0.102643, 0.118062, 0.123292, 0.108554, 0.142084]"
O=C1NC(=O)C(c2ccccc2)(CCCCCCC)N1,"[-0.587488, 0.702188, -0.513798, 0.536697, -0.494998, 0.115973, 0.041386, -0.138549, -0.088646, -0.101143, -0.085345, -0.138112, -0.18966, -0.130256, -0.122536, -0.129603, -0.130938, -0.075228, -0.332013, -0.515261, 0.369745, 0.111402, 0.105424, 0.106355, 0.107695, 0.112577, 0.093786, 0.092101, 0.077108, 0.068297, 0.065528, 0.068829, 0.068036, 0.067849, 0.06608, 0.064393, 0.061133, 0.060284, 0.09708, 0.093593, 0.097181, 0.322852]"
O=C(c1cnc(-c2ccccc2F)s1)N1CCCS1(=O)=O,"[-0.505847, 0.547376, -0.141176, 0.016373, -0.33962, 0.173538, -0.093018, -0.081311, -0.120067, -0.050697, -0.225684, 0.272529, -0.155675, 0.080561, -0.337714, -0.016153, -0.119809, -0.304586, 1.206139, -0.562436, -0.566373, 0.135995, 0.123565, 0.114935, 0.114487, 0.146005, 0.075273, 0.09319, 0.096516, 0.111232, 0.151692, 0.16076]"
COc1ccc2c(c1)OC1c3ccccc3COC1(OC)C2,"[-0.130651, -0.215013, 0.275727, -0.283889, -0.092646, -0.03781, 0.233105, -0.343864, -0.231368, 0.056738, -0.002487, -0.125906, -0.100509, -0.099701, -0.141465, 0.023336, 0.029711, -0.332662, 0.386913, -0.314853, -0.120428, -0.269974, 0.107422, 0.094732, 0.094598, 0.117115, 0.108896, 0.150456, 0.086383, 0.11127, 0.105726, 0.103898, 0.105988, 0.064307, 0.090946, 0.08964, 0.102082, 0.080937, 0.109621, 0.113682]"
Cc1noc(C)c1S(=O)(=O)CC(N)c1ccncc1,"[-0.394177, 0.285536, -0.277471, -0.070801, 0.353858, -0.429702, -0.378366, 1.148411, -0.591585, -0.572103, -0.365004, 0.190463, -0.693344, 0.098593, -0.199865, 0.098233, -0.354175, 0.096728, -0.182194, 0.147843, 0.144389, 0.131379, 0.158911, 0.156356, 0.157018, 0.145841, 0.1537, 0.042276, 0.289945, 0.289158, 0.125003, 0.088275, 0.087106, 0.119764]"
S=C(NCC)CCn1nc(-c2ccccc2)ccc1=O,"[-0.572913, 0.350159, -0.295043, 0.068273, -0.358189, -0.221015, -0.03996, 0.064012, -0.247334, 0.150927, 0.0302, -0.125179, -0.091743, -0.098048, -0.09503, -0.136985, -0.101249, -0.193263, 0.447868, -0.565416, 0.294651, 0.071, 0.07098, 0.116514, 0.116953, 0.123229, 0.113113, 0.121596, 0.093793, 0.096474, 0.106853, 0.108644, 0.103225, 0.107544, 0.10869, 0.130513, 0.146155]"
CNC(=O)CN1c2ccccc2C(=O)N(C)[C@@H]1C(C)=Cc1ccccc1,"[-0.172097, -0.354652, 0.543963, -0.605658, -0.150685, -0.210135, 0.175316, -0.18592, -0.064061, -0.125982, -0.073168, -0.136925, 0.474855, -0.566395, -0.159603, -0.214611, 0.144366, 0.077512, -0.366641, -0.21158, 0.124114, -0.150646, -0.095648, -0.111541, -0.097566, -0.148728, 0.087424, 0.093589, 0.115717, 0.301663, 0.105774, 0.112533, 0.109631, 0.108396, 0.109443, 0.115199, 0.126557, 0.103305, 0.110642, 0.072877, 0.117805, 0.122189, 0.123989, 0.103653, 0.103192, 0.101604, 0.103187, 0.105105, 0.108642]"
O=C1O[C@@H]2C(=C1c1ccccc1)c1c(ccc(OC)c1)[C@H](O)C2,"[-0.513594, 0.56284, -0.321401, 0.171293, 0.008012, -0.148907, 0.091297, -0.132966, -0.095404, -0.100687, -0.092494, -0.129623, 0.046321, -0.026538, -0.088817, -0.227502, 0.263816, -0.210393, -0.130045, -0.236867, 0.231595, -0.574724, -0.268828, 0.079268, 0.113826, 0.107472, 0.104635, 0.103703, 0.108733, 0.117573, 0.120828, 0.096642, 0.109358, 0.095857, 0.128812, 0.031848, 0.385436, 0.108518, 0.111108]"
Cc1nc2c(o1)-c1sc(C(=O)O)cc1C(N)C2,"[-0.448871, 0.46849, -0.483061, 0.146918, 0.089837, -0.21096, -0.056797, 0.093704, -0.192539, 0.651043, -0.525128, -0.542111, -0.132287, -0.016565, 0.201096, -0.715636, -0.217614, 0.158614, 0.15558, 0.154709, 0.40645, 0.141664, 0.061417, 0.296786, 0.292974, 0.11386, 0.108425]"
COc1ccc(Br)cc1-c1cc(C(C)=O)nn1C,"[-0.130244, -0.197739, 0.219413, -0.213402, -0.108801, 0.090566, -0.14169, -0.1545, -0.04431, 0.092404, -0.288536, 0.025964, 0.502578, -0.463874, -0.489694, -0.312968, 0.198427, -0.248951, 0.099411, 0.111988, 0.102356, 0.129972, 0.127811, 0.129562, 0.151976, 0.145642, 0.141795, 0.144688, 0.138321, 0.122565, 0.11927]"
Cc1ccnc2c1-c1onc(C(=O)O)c1C(CN)C2,"[-0.38189, 0.189696, -0.220341, 0.108673, -0.387537, 0.257267, -0.132428, 0.167876, -0.026169, -0.232875, -0.021598, 0.643502, -0.493714, -0.526302, -0.078723, 0.011172, 0.042013, -0.678668, -0.233744, 0.132275, 0.131082, 0.125352, 0.126509, 0.086122, 0.419187, 0.083849, 0.070735, 0.036196, 0.285167, 0.285364, 0.101855, 0.110097]"
CC1C2Cc3ccc4c(N)ncnc4c3C1(C)CCN2CC1CC1,"[-0.354323, -0.012241, 0.095551, -0.231818, 0.083592, -0.152941, -0.122093, -0.12855, 0.457837, -0.638958, -0.523931, 0.255533, -0.405496, 0.199813, -0.068987, 0.151352, -0.378321, -0.190454, -0.017328, -0.238469, -0.045211, -0.017549, -0.246762, -0.246424, 0.100845, 0.105552, 0.106018, 0.059319, 0.033867, 0.09316, 0.094977, 0.108114, 0.104651, 0.348423, 0.332299, 0.071927, 0.107541, 0.096999, 0.10058, 0.07437, 0.0926, 0.042569, 0.071443, 0.049972, 0.069066, 0.08101, 0.108591, 0.108516, 0.106781, 0.106987]"
Cn1c(=O)c2c(nc3n2C(=O)CC(C)(C)C3)n(C)c1=O,"[-0.197613, -0.190661, 0.468425, -0.513561, -0.149845, 0.266658, -0.485055, 0.365985, -0.136904, 0.562903, -0.454237, -0.342549, 0.258994, -0.387762, -0.396205, -0.287, -0.120062, -0.204633, 0.563455, -0.572179, 0.122026, 0.119008, 0.11238, 0.13423, 0.138029, 0.116835, 0.111807, 0.117014, 0.113393, 0.121464, 0.120293, 0.130975, 0.126991, 0.13265, 0.117794, 0.116955]"
O=C1CC(c2ccccc2F)NC(NC(=O)c2cccs2)=N1,"[-0.545796, 0.626644, -0.336189, 0.185636, -0.083308, -0.111185, -0.118465, -0.065016, -0.226444, 0.255735, -0.156897, -0.432994, 0.594251, -0.450846, 0.566707, -0.508689, -0.151248, -0.116758, -0.112779, -0.165472, 0.135789, -0.654038, 0.133125, 0.128379, 0.063351, 0.114226, 0.110996, 0.111819, 0.141349, 0.308862, 0.324057, 0.140612, 0.134453, 0.160132]"
Oc1ccc(C(F)(C(O)(F)F)C(F)(F)F)cc1,"[-0.497986, 0.340539, -0.206183, -0.093572, -0.038734, -0.028916, -0.127696, 0.712586, -0.628029, -0.246714, -0.241013, 0.710073, -0.226604, -0.228084, -0.227621, -0.075705, -0.251, 0.40401, 0.136447, 0.111556, 0.452168, 0.118137, 0.13234]"
CCc1c(C#N)cnn1-c1cccc(Br)c1,"[-0.317528, -0.142665, 0.141342, -0.132465, 0.30647, -0.463797, -0.001442, -0.295597, 0.089349, 0.169568, -0.161021, -0.048687, -0.143453, 0.132165, -0.118042, -0.217121, 0.1064, 0.113032, 0.11758, 0.111528, 0.098909, 0.140761, 0.130282, 0.122208, 0.129541, 0.132683]"
NC(=O)c1coc(-c2csc(CC(F)(F)F)n2)c1,"[-0.696643, 0.612919, -0.586711, -0.139809, 0.038718, -0.125841, 0.162174, 0.149187, -0.242463, 0.080412, 0.216431, -0.400845, 0.804713, -0.247269, -0.257974, -0.261509, -0.36333, -0.233372, 0.353575, 0.332981, 0.124079, 0.173776, 0.168983, 0.177654, 0.160165]"
Cc1cccc(C)c1N1C(=O)C(C)CS1(=O)=O,"[-0.376792, 0.1136, -0.171874, -0.070254, -0.170272, 0.114618, -0.37511, 0.058637, -0.354073, 0.506596, -0.506794, -0.022469, -0.347497, -0.333088, 1.182884, -0.557244, -0.557164, 0.125584, 0.12192, 0.126319, 0.112769, 0.103915, 0.11181, 0.123059, 0.124316, 0.126721, 0.105837, 0.116783, 0.12251, 0.120862, 0.160889, 0.163001]"
ClC1=C(SCCS)C(=O)c2c(cccc2)C1=O,"[-0.047455, -0.011488, -0.092458, 0.004042, -0.139025, -0.094499, -0.250595, 0.418338, -0.404905, -0.05193, -0.035496, -0.082198, -0.07192, -0.074799, -0.084441, 0.38101, -0.429714, 0.119558, 0.118048, 0.102044, 0.104994, 0.151948, 0.120237, 0.116332, 0.115989, 0.118384]"
[O-][N+](=O)c1c(C(C(=O)OC)C(=O)OC)cccc1,"[-0.37289, 0.585327, -0.384667, 0.007219, 0.08417, -0.319977, 0.612765, -0.512099, -0.238827, -0.128843, 0.614085, -0.512204, -0.231571, -0.128567, -0.123176, -0.057369, -0.080454, -0.116777, 0.145645, 0.106848, 0.109983, 0.116858, 0.108584, 0.11518, 0.108344, 0.126445, 0.117584, 0.119086, 0.129295]"
O=C1N(C)[C@@]2(O)[C@@H](N1)[C@@H]1NC(=O)c3n(c(C#N)cc3)[C@@H]1C2,"[-0.594415, 0.633547, -0.28359, -0.19791, 0.408138, -0.577177, 0.044201, -0.50043, 0.087517, -0.445796, 0.510946, -0.559619, 0.00651, -0.025678, 0.072541, 0.24943, -0.419724, -0.1799, -0.174433, 0.086759, -0.31978, 0.106342, 0.124795, 0.095984, 0.394804, 0.090638, 0.34032, 0.06235, 0.322676, 0.152163, 0.155459, 0.087002, 0.121975, 0.124356]"
O=C(O)c1cncc(NS(=O)(=O)C(F)(F)F)c1,"[-0.550455, 0.650109, -0.539903, -0.095712, 0.100702, -0.303067, 0.03349, 0.194653, -0.52786, 1.003776, -0.505374, -0.480955, 0.575413, -0.198789, -0.189878, -0.198962, -0.105207, 0.429574, 0.104796, 0.1119, 0.34446, 0.14729]"
Cc1oc(N)c(C(=O)C2CCCCC2)c1C(=O)O,"[-0.414217, 0.301041, -0.225933, 0.390228, -0.678757, -0.27902, 0.483522, -0.459815, -0.083683, -0.142742, -0.123617, -0.124524, -0.11921, -0.150178, -0.240463, 0.667414, -0.543689, -0.547504, 0.142741, 0.139477, 0.138909, 0.344122, 0.339826, 0.07688, 0.071146, 0.086405, 0.065213, 0.068115, 0.061423, 0.068453, 0.062515, 0.064219, 0.069847, 0.077704, 0.414154]"
N=C(N1Cc2c3c(ccc2)cccc3C1)NN(C)C,"[-0.754282, 0.528999, -0.269479, -0.054636, 0.056462, -0.023429, 0.075582, -0.157983, -0.089565, -0.15789, -0.159245, -0.092727, -0.155042, 0.05675, -0.057885, -0.388616, 0.031722, -0.260857, -0.258573, 0.319411, 0.088787, 0.058179, 0.107335, 0.101922, 0.108685, 0.10941, 0.104392, 0.109078, 0.065651, 0.089441, 0.257159, 0.104881, 0.090243, 0.104237, 0.11166, 0.108981, 0.091239]"
Cc1nc2sc3c(=O)n(N)cnc3c2c2c1CCCC2,"[-0.405492, 0.28881, -0.412262, 0.160698, 0.052361, -0.213569, 0.44947, -0.542848, 0.051281, -0.551591, 0.176159, -0.384457, 0.215057, -0.117231, 0.113809, -0.057446, -0.150053, -0.120387, -0.111582, -0.167026, 0.130512, 0.131763, 0.130927, 0.298498, 0.306288, 0.107614, 0.086132, 0.084437, 0.069329, 0.06744, 0.068506, 0.069911, 0.090703, 0.08424]"
C=CCNC(=O)c1ccccc1NC(=O)C1CCC1,"[-0.347434, -0.057898, 0.03257, -0.397838, 0.533688, -0.561114, -0.132817, -0.105289, -0.114414, -0.071508, -0.179927, 0.218815, -0.434096, 0.558694, -0.56868, -0.10389, -0.142868, -0.130172, -0.144552, 0.136419, 0.139039, 0.0976, 0.097376, 0.080099, 0.29444, 0.109374, 0.109285, 0.110965, 0.117393, 0.303638, 0.077403, 0.08423, 0.078013, 0.072583, 0.076853, 0.084698, 0.079324]"
O=C(NNC(=O)C)c1oc(C)c(-c2ccccc2)n1,"[-0.486973, 0.444709, -0.293647, -0.32377, 0.618431, -0.551178, -0.479398, 0.232916, -0.211054, 0.244541, -0.404264, 0.037185, 0.060125, -0.139681, -0.095225, -0.096868, -0.09275, -0.121867, -0.374306, 0.298436, 0.296621, 0.159277, 0.15972, 0.151785, 0.143967, 0.141861, 0.150722, 0.101992, 0.107049, 0.102819, 0.108392, 0.110432]"
O=C(O)c1sc2nccn2c1COc1ccccc1,"[-0.516428, 0.66473, -0.527202, -0.267321, 0.065645, 0.225438, -0.424437, -0.001214, -0.124384, -0.012576, 0.183431, 0.00035, -0.241985, 0.262279, -0.219331, -0.070023, -0.14036, -0.06503, -0.245421, 0.413239, 0.127591, 0.142103, 0.106928, 0.093859, 0.131686, 0.103217, 0.104407, 0.107077, 0.123732]"
COc1ccc(C(=O)Nc2cnc3c(c2)CNCC3(C)C)cc1F,"[-0.1348, -0.180107, 0.151829, -0.184782, -0.099408, -0.056583, 0.52927, -0.524673, -0.411429, 0.203859, -0.018104, -0.332273, 0.146607, 0.022888, -0.220565, -0.00993, -0.416993, -0.035018, 0.150884, -0.377933, -0.374638, -0.234833, 0.177232, -0.142763, 0.101102, 0.101718, 0.107013, 0.13565, 0.121525, 0.303851, 0.103848, 0.129591, 0.074292, 0.048585, 0.245251, 0.041347, 0.073673, 0.104921, 0.107968, 0.106722, 0.106971, 0.112951, 0.100014, 0.14527]"
Nc1c(Cc2ccccc2Br)nc[nH]c1=O,"[-0.607887, 0.042965, 0.150176, -0.208225, 0.073988, -0.12619, -0.100712, -0.087929, -0.142527, 0.053056, -0.121009, -0.419499, 0.222215, -0.360174, 0.485184, -0.576299, 0.316057, 0.315561, 0.114544, 0.097413, 0.108761, 0.10836, 0.111192, 0.119666, 0.089902, 0.341411]"
CC(=O)c1cccc2cc(C(O)CNC(C)(C)C)oc12,"[-0.472134, 0.516829, -0.462454, -0.139425, -0.110599, -0.122453, -0.106976, 0.017771, -0.300881, 0.168861, 0.166674, -0.558574, -0.032533, -0.490642, 0.387574, -0.431531, -0.412852, -0.396957, -0.183698, 0.193528, 0.148472, 0.142341, 0.143472, 0.110962, 0.109591, 0.117481, 0.161482, 0.059778, 0.37325, 0.084265, 0.073025, 0.257049, 0.110904, 0.104824, 0.114779, 0.110047, 0.106818, 0.102518, 0.122549, 0.112818, 0.104044]"
S1C2=[N+](CC3CC3)C(=O)C(CC)C(=O)N2CC1,"[0.106823, 0.28529, -0.141768, -0.040641, -0.046056, -0.219351, -0.248524, 0.53795, -0.413348, -0.244302, -0.068525, -0.329369, 0.546782, -0.425329, -0.179386, 0.007216, -0.158691, 0.117925, 0.101981, 0.094428, 0.123266, 0.124285, 0.113741, 0.120608, 0.164927, 0.089891, 0.105207, 0.116177, 0.121078, 0.111219, 0.115331, 0.122672, 0.138901, 0.149593]"
NCC(O)Cc1nnc2c(O)c3c(nn12)CCCC3,"[-0.699002, 0.018326, 0.244043, -0.56762, -0.287654, 0.234758, -0.275419, -0.306381, 0.087148, 0.230707, -0.427523, -0.100447, 0.215708, -0.318941, 0.107414, -0.188739, -0.119595, -0.127813, -0.13174, 0.275625, 0.290493, 0.071811, 0.045564, 0.031248, 0.352572, 0.113698, 0.128779, 0.41237, 0.101284, 0.101529, 0.078559, 0.076446, 0.076245, 0.078146, 0.087741, 0.090657]"
Cc1[nH]cc(C(=O)NCC(O)C2CC2)c(=O)c1Br,"[-0.412464, 0.275642, -0.266108, 0.102806, -0.244602, 0.535057, -0.58419, -0.396112, -0.022342, 0.233997, -0.593888, -0.091325, -0.233279, -0.243012, 0.391069, -0.514832, -0.150035, -0.075606, 0.144862, 0.14084, 0.145995, 0.33161, 0.121207, 0.292588, 0.082025, 0.090873, 0.033412, 0.381621, 0.086828, 0.10817, 0.116454, 0.107394, 0.105346]"
Cn1ccnc1C(O)c1ccc(NCc2csc3ccccc23)cc1,"[-0.220809, 0.042998, -0.155816, -0.049584, -0.452759, 0.187609, 0.150169, -0.542006, -0.016367, -0.106569, -0.208437, 0.239052, -0.390772, 0.004948, 0.023496, -0.21727, 0.024845, 0.013204, -0.134942, -0.09342, -0.10681, -0.13344, 0.011976, -0.225322, -0.121296, 0.127901, 0.108404, 0.111806, 0.128883, 0.115049, 0.073232, 0.369184, 0.102868, 0.118379, 0.268596, 0.064555, 0.075097, 0.159833, 0.119489, 0.10411, 0.107233, 0.109841, 0.109602, 0.103259]"
COC[C@H](C)Nc1ncnc(N[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)c1N,"[-0.134433, -0.252796, -0.0051, 0.169124, -0.38241, -0.392923, 0.336048, -0.46561, 0.251341, -0.480124, 0.314003, -0.509823, 0.276564, -0.234267, 0.047042, -0.191742, 0.050351, -0.195257, 0.051561, -0.195362, -0.23015, -0.24404, 0.015149, -0.634556, 0.083944, 0.084926, 0.101358, 0.075504, 0.065258, 0.038948, 0.114514, 0.113175, 0.110562, 0.268399, 0.072414, 0.266607, 0.084043, 0.079245, 0.046389, 0.070177, 0.069297, 0.045726, 0.073376, 0.070027, 0.046883, 0.071634, 0.07126, 0.077202, 0.07759, 0.08165, 0.084134, 0.294392, 0.298774]"
Fc1ccc(C(n2ncnc2)C2Oc3c(cccc3)C2)cc1,"[-0.163358, 0.300555, -0.217836, -0.099324, 0.017805, -0.011064, 0.118619, -0.337889, 0.145876, -0.425575, 0.086946, 0.155499, -0.274541, 0.220286, -0.003446, -0.134121, -0.141034, -0.087524, -0.217549, -0.218465, -0.096625, -0.219775, 0.144545, 0.10496, 0.102984, 0.121112, 0.130368, 0.060203, 0.11505, 0.103088, 0.106782, 0.132734, 0.111622, 0.107313, 0.117099, 0.144683]"
Cn1nc(Br)c2c(=O)n(CC3CCCO3)cnc12,"[-0.240662, 0.161835, -0.345248, 0.185533, -0.056697, -0.283607, 0.515606, -0.53578, -0.133978, -0.100441, 0.197057, -0.192022, -0.149921, 0.076073, -0.334727, 0.236688, -0.447856, 0.264264, 0.127689, 0.12773, 0.134511, 0.103276, 0.104207, 0.039826, 0.096892, 0.088694, 0.083293, 0.078388, 0.050258, 0.046202, 0.102915]"
CC(C)(C)NC(=O)c1c(C#N)sc2ccccc12,"[-0.414764, 0.39892, -0.418424, -0.418109, -0.459074, 0.556238, -0.574283, -0.068932, -0.045288, 0.288486, -0.406341, 0.057562, 0.024021, -0.129491, -0.07621, -0.094107, -0.108391, 0.028098, 0.115832, 0.124636, 0.10877, 0.122688, 0.130134, 0.120864, 0.104652, 0.122299, 0.124053, 0.314339, 0.125614, 0.11468, 0.113313, 0.118215]"
O=C(/C=C(\O)C(=O)O)NCc1ccc([N+](=O)[O-])cc1,"[-0.567395, 0.577538, -0.402065, 0.227843, -0.469333, 0.595655, -0.511904, -0.510289, -0.399863, -0.011949, 0.09473, -0.129862, -0.103397, 0.049953, 0.583779, -0.39446, -0.392829, -0.103453, -0.127198, 0.162518, 0.399737, 0.421511, 0.309187, 0.084482, 0.091693, 0.128006, 0.13442, 0.13481, 0.128134]"
O=C1CC2(CC(=O)Oc3cc(O)ccc32)c2ccc(O)cc2O1,"[-0.515379, 0.643266, -0.351562, 0.158127, -0.350409, 0.639157, -0.513333, -0.268621, 0.247466, -0.32817, 0.346003, -0.499602, -0.276057, -0.073788, -0.12065, -0.121233, -0.069928, -0.279018, 0.352787, -0.501632, -0.330366, 0.248467, -0.269621, 0.153915, 0.147397, 0.146558, 0.154869, 0.163964, 0.410767, 0.130669, 0.112909, 0.10939, 0.131112, 0.410777, 0.161769]"
O=c1[nH]c(-c2ccncc2)nc2c1CN(CC1CCC=CO1)CC2,"[-0.565826, 0.537258, -0.400346, 0.386994, 0.041953, -0.179161, 0.10193, -0.338537, 0.098968, -0.157169, -0.479484, 0.27398, -0.188687, -0.040256, -0.210134, -0.096803, 0.185418, -0.197716, -0.090835, -0.265226, 0.049084, -0.249275, -0.027021, -0.224783, 0.325934, 0.130208, 0.09333, 0.094511, 0.127701, 0.077836, 0.087613, 0.084815, 0.062969, 0.042651, 0.088329, 0.093162, 0.072989, 0.080727, 0.111186, 0.090157, 0.077741, 0.072948, 0.114867, 0.106]"
CC1CC(Sc2nnc(CC(C)c3ccccc3)o2)C(=O)O1,"[-0.406531, 0.261555, -0.235267, -0.1052, -0.02354, 0.288983, -0.29589, -0.306238, 0.399653, -0.262297, 0.055579, -0.364476, 0.072965, -0.157475, -0.091108, -0.113646, -0.09087, -0.147904, -0.223339, 0.592736, -0.51756, -0.294181, 0.125541, 0.12883, 0.120916, 0.058017, 0.112108, 0.113728, 0.138513, 0.125092, 0.125925, 0.064207, 0.110435, 0.115977, 0.109161, 0.105645, 0.103079, 0.102982, 0.101973, 0.101922]"
Cc1nc2ccc(N3CCCCCC3)nn2c(=O)c1N,"[-0.379993, 0.226969, -0.48443, 0.285032, -0.123581, -0.175362, 0.290099, -0.173797, -0.022165, -0.143774, -0.126723, -0.124004, -0.141969, -0.013947, -0.320531, 0.033664, 0.38315, -0.542437, 0.013217, -0.613337, 0.132868, 0.120649, 0.125831, 0.143821, 0.136646, 0.063934, 0.078718, 0.085118, 0.07751, 0.066375, 0.066756, 0.065312, 0.06997, 0.080238, 0.082274, 0.059419, 0.074511, 0.309473, 0.314497]"
CS(=O)(=O)Nc1c(C#N)cnn1-c1ccc2ccccc2n1,"[-0.536781, 1.28205, -0.584718, -0.572007, -0.590184, 0.261865, -0.13087, 0.308695, -0.442541, 0.009017, -0.253851, 0.045014, 0.31958, -0.220233, -0.057309, 0.01972, -0.134405, -0.09364, -0.073005, -0.162567, 0.219412, -0.406417, 0.203464, 0.193052, 0.18842, 0.342519, 0.145752, 0.132172, 0.122716, 0.113474, 0.112614, 0.112449, 0.126543]"
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(N)=O,"[-0.130928, -0.241517, 0.569082, -0.536711, -0.265036, 0.317905, -0.413783, -0.337852, 0.309423, -0.408806, -0.246304, 0.572414, -0.53903, -0.242324, -0.127008, -0.099137, 0.609757, -0.702888, -0.585905, 0.100137, 0.108423, 0.10195, 0.141212, 0.139557, 0.127824, 0.304166, 0.123966, 0.140214, 0.141162, 0.09803, 0.100926, 0.105241, 0.093871, 0.328893, 0.343075]"
O=c1cc(CSc2nncn2C2CC2)c2c(ccc3ccccc23)o1,"[-0.53389, 0.606159, -0.344977, 0.187465, -0.182078, -0.030581, 0.180236, -0.312426, -0.264146, 0.053023, -0.04156, 0.083347, -0.248709, -0.244466, -0.130659, 0.269365, -0.204007, -0.096386, 0.048147, -0.131923, -0.101983, -0.080663, -0.146896, 0.053257, -0.250918, 0.154502, 0.114943, 0.139635, 0.137956, 0.086807, 0.129025, 0.128557, 0.129865, 0.128511, 0.145277, 0.121657, 0.113096, 0.107893, 0.11152, 0.116023]"
CCn1nccc1OC(=O)c1ccc2c(c1)OCO2,"[-0.351693, 0.013649, 0.076908, -0.346102, 0.002211, -0.349855, 0.280923, -0.289706, 0.579678, -0.504608, -0.086685, -0.091867, -0.20245, 0.186484, 0.154795, -0.192439, -0.245094, 0.218107, -0.240319, 0.115989, 0.118482, 0.107548, 0.09752, 0.080519, 0.118616, 0.164898, 0.121922, 0.148337, 0.148452, 0.083001, 0.082779]"
CCN(C)S(=O)(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O,"[-0.354473, 0.041387, -0.265917, -0.211075, 1.165983, -0.584704, -0.588387, -0.324323, 0.001281, -0.236833, 0.271347, -0.235786, 0.010822, -0.467472, 0.591202, -0.599662, -0.268576, -0.174202, 0.666187, -0.568548, -0.533329, 0.117706, 0.112462, 0.106165, 0.063493, 0.085733, 0.0985, 0.120192, 0.110769, 0.073499, 0.081222, 0.10265, 0.107518, 0.099618, 0.112253, 0.085672, 0.06377, 0.320308, 0.129713, 0.13263, 0.109198, 0.432004]"
s1c(C2=NN(C(=O)C)C(c3ccc(O)cc3)(C)O2)nc(C(C)C)c1,"[0.100645, 0.088044, 0.325111, -0.312879, -0.156775, 0.585625, -0.514421, -0.479299, 0.386755, -0.068464, -0.084299, -0.255598, 0.337828, -0.507117, -0.208573, -0.079728, -0.452387, -0.307506, -0.35543, 0.204571, 0.076192, -0.361607, -0.360991, -0.262969, 0.156824, 0.150012, 0.142234, 0.112288, 0.12981, 0.410738, 0.135867, 0.109415, 0.136761, 0.142089, 0.149418, 0.06929, 0.108875, 0.111368, 0.107066, 0.109547, 0.107007, 0.1067, 0.167965]"
COc1cccc2c1=CC(C(=O)N1CCC3N=c4ccccc4=C3C1)N=2,"[-0.131352, -0.189688, 0.249758, -0.286271, -0.015803, -0.224675, 0.258789, -0.076742, -0.102718, 0.014582, 0.488687, -0.529959, -0.178704, -0.026864, -0.184374, 0.101119, -0.463425, 0.237719, -0.170691, -0.064411, -0.107913, -0.107958, -0.039429, 0.022648, -0.063109, -0.416519, 0.110323, 0.09961, 0.100848, 0.122912, 0.109143, 0.123383, 0.133579, 0.120088, 0.074116, 0.085662, 0.093472, 0.101172, 0.091423, 0.120298, 0.109924, 0.10895, 0.109682, 0.103576, 0.089144]"
Cc1c(C2CCNC2)c2cccc(C(C)C)c2n1C,"[-0.382289, 0.13472, -0.152406, 0.026279, -0.186317, 0.010121, -0.446199, -0.012502, -0.024187, -0.154403, -0.13364, -0.171346, 0.003075, 0.092311, -0.361332, -0.361147, 0.034159, -0.033507, -0.213907, 0.1313, 0.120774, 0.124823, 0.046225, 0.083857, 0.082195, 0.049688, 0.067043, 0.235565, 0.042275, 0.061229, 0.094369, 0.096697, 0.096039, 0.045344, 0.104926, 0.105191, 0.104164, 0.098125, 0.107886, 0.103326, 0.117495, 0.114831, 0.099151]"
CCC(=O)CSc1nnc(Nc2ccccc2)s1,"[-0.304162, -0.217416, 0.517158, -0.472928, -0.279481, 0.003565, 0.066308, -0.20773, -0.315144, 0.289011, -0.378447, 0.222426, -0.190243, -0.072959, -0.113754, -0.078491, -0.187426, 0.000809, 0.103803, 0.101331, 0.104185, 0.101764, 0.116013, 0.151369, 0.143006, 0.325633, 0.117174, 0.110914, 0.108545, 0.109356, 0.125809]"
Cn1nnc(CN)c1-c1ccc(C(F)(F)F)cc1,"[-0.251999, 0.154309, -0.165155, -0.276405, 0.048588, 0.033152, -0.681275, -0.018854, 0.069844, -0.121209, -0.075477, -0.13197, 0.763488, -0.255232, -0.257018, -0.246967, -0.077407, -0.122025, 0.129622, 0.122015, 0.140038, 0.069721, 0.084914, 0.286824, 0.28584, 0.122847, 0.123629, 0.124224, 0.12194]"
CCOC(=O)Cc1cc(C(=O)c2ccco2)c(N)o1,"[-0.365481, 0.123227, -0.304113, 0.637607, -0.546716, -0.346998, 0.220997, -0.267793, -0.258007, 0.362134, -0.522988, 0.101726, -0.191342, -0.208058, 0.053286, -0.135935, 0.478394, -0.64304, -0.241786, 0.116632, 0.114637, 0.115404, 0.066135, 0.06701, 0.15414, 0.145139, 0.148216, 0.145856, 0.145549, 0.118359, 0.359073, 0.358735]"
Cc1ccc(C=c2sc3nc(Cc4ccccc4)nn3c2=O)o1,"[-0.420761, 0.335879, -0.26662, -0.184378, 0.1917, -0.117402, -0.122086, 0.035419, 0.239692, -0.465846, 0.369612, -0.249893, 0.115627, -0.153756, -0.094494, -0.111184, -0.095196, -0.149902, -0.336903, -0.013196, 0.4788, -0.459213, -0.200965, 0.143621, 0.149622, 0.143258, 0.158808, 0.144631, 0.152359, 0.126985, 0.124423, 0.108546, 0.104823, 0.103784, 0.10481, 0.109398]"
CCSc1nc(=O)c(C2CCCCC2)c(O)[nH]1,"[-0.317783, -0.064165, -0.12428, 0.379022, -0.525461, 0.552719, -0.553635, -0.293582, 0.054265, -0.162839, -0.121437, -0.124129, -0.121866, -0.161676, 0.454647, -0.469562, -0.418941, 0.121948, 0.11115, 0.110276, 0.101694, 0.103801, 0.064481, 0.069334, 0.070033, 0.067178, 0.061989, 0.060412, 0.065113, 0.060993, 0.066606, 0.069862, 0.068406, 0.412768, 0.332658]"
CCC(=O)CNC(=O)c1ccn(-c2ccc(F)cc2)n1,"[-0.31221, -0.215266, 0.495464, -0.454881, -0.10942, -0.398952, 0.513314, -0.557425, 0.039106, -0.240626, -0.068994, 0.153977, 0.122929, -0.124276, -0.204328, 0.290842, -0.163333, -0.210737, -0.146724, -0.281214, 0.10381, 0.104236, 0.104457, 0.113719, 0.114415, 0.111105, 0.109351, 0.280734, 0.151045, 0.135018, 0.125489, 0.145268, 0.145787, 0.128321]"
O=c1cnc2ccccc2n1Cc1cccnc1Cl,"[-0.533713, 0.450667, -0.000861, -0.286619, 0.120988, -0.128395, -0.115528, -0.056228, -0.188622, 0.122927, -0.146182, -0.050256, -0.018263, -0.076367, -0.14661, 0.107777, -0.362696, 0.242046, -0.091694, 0.117571, 0.12354, 0.113108, 0.113025, 0.115477, 0.101867, 0.124121, 0.125107, 0.125197, 0.098616]"
CCC(C)Oc1ccccc1-c1csc2nnc(N)n12,"[-0.313548, -0.154703, 0.248245, -0.392946, -0.276207, 0.230281, -0.228923, -0.060137, -0.130336, -0.101346, -0.076501, 0.177952, -0.269008, 0.078034, 0.180089, -0.311308, -0.387442, 0.462755, -0.677064, -0.152591, 0.105148, 0.091712, 0.103094, 0.087791, 0.072007, 0.033852, 0.126758, 0.118403, 0.119107, 0.129217, 0.109327, 0.109336, 0.113978, 0.176433, 0.312977, 0.345565]"
COc1cc(OC)c(C(=CC(=O)O)C(C)C)c(OC)c1,"[-0.13051, -0.207088, 0.316469, -0.420563, 0.268503, -0.187358, -0.130145, -0.218737, 0.198548, -0.359505, 0.694663, -0.57594, -0.570112, 0.067114, -0.350316, -0.361082, 0.264409, -0.195161, -0.128524, -0.404887, 0.098694, 0.098576, 0.109864, 0.122401, 0.099602, 0.09833, 0.110523, 0.13715, 0.41895, 0.068927, 0.102919, 0.103345, 0.105543, 0.106357, 0.10559, 0.098964, 0.109565, 0.097822, 0.099402, 0.137697]"
O=C1c2c(c(CC(C)C)ncc2)-n2c1c(C(C)C)c(=O)c(OC)c2,"[-0.406261, 0.400682, -0.078714, 0.051839, 0.191082, -0.231689, 0.135867, -0.3633, -0.365325, -0.34153, 0.076017, -0.11657, 0.011826, -0.019407, -0.038979, 0.105267, -0.358341, -0.359915, 0.309, -0.465227, 0.074098, -0.163205, -0.137388, -0.122273, 0.105023, 0.087152, 0.050309, 0.106693, 0.103295, 0.106381, 0.100899, 0.093683, 0.113706, 0.094019, 0.132082, 0.058021, 0.100259, 0.112385, 0.107188, 0.112978, 0.100532, 0.107781, 0.096492, 0.100419, 0.118671, 0.104477]"
COc1ccc2nc(C)cc(C)c2c1CC(C)CN,"[-0.134479, -0.193291, 0.19393, -0.210154, -0.14661, 0.185199, -0.444169, 0.32874, -0.404573, -0.277345, 0.171009, -0.372054, -0.071272, -0.032935, -0.195235, 0.064151, -0.360708, 0.04174, -0.678193, 0.096649, 0.094517, 0.108219, 0.12254, 0.117433, 0.123456, 0.12611, 0.125671, 0.122483, 0.126294, 0.118471, 0.122912, 0.077738, 0.077972, 0.045678, 0.102161, 0.092976, 0.099538, 0.05762, 0.024752, 0.27243, 0.280628]"
CN1C(=O)c2cccc3c(S(N)(=O)=O)cc(N)c1c23,"[-0.213213, -0.091898, 0.460347, -0.531461, -0.089609, -0.050703, -0.102664, -0.102173, 0.061527, -0.152618, 1.238517, -0.789691, -0.602927, -0.607175, -0.167426, 0.222685, -0.640014, 0.014991, -0.038808, 0.111717, 0.109193, 0.129963, 0.117949, 0.112001, 0.118634, 0.361876, 0.361415, 0.123898, 0.313051, 0.322617]"
O=C(NN=Cc1ccccc1)c1nnn(Nc2ccccc2)c1C,"[-0.519622, 0.509281, -0.262371, -0.136611, 0.003122, 0.056139, -0.122966, -0.094988, -0.093043, -0.099218, -0.143168, -0.097369, -0.216594, -0.158965, 0.165181, -0.309275, 0.19559, -0.198643, -0.071425, -0.13178, -0.069797, -0.194934, 0.175776, -0.389489, 0.279369, 0.096922, 0.108875, 0.108742, 0.103602, 0.107097, 0.107765, 0.287634, 0.125087, 0.108194, 0.107571, 0.110751, 0.113668, 0.145483, 0.139595, 0.154816]"
COC[C@@H](O)CN(C)c1nc(C)cc(C)c1C(=N)N,"[-0.139135, -0.24452, 0.01267, 0.192544, -0.566554, -0.100562, -0.215815, -0.216608, 0.303194, -0.438662, 0.339969, -0.404126, -0.28139, 0.211616, -0.380243, -0.195289, 0.526734, -0.729567, -0.708567, 0.100249, 0.079622, 0.079665, 0.056977, 0.05959, 0.031289, 0.33859, 0.067438, 0.087527, 0.088169, 0.101728, 0.103336, 0.127153, 0.127175, 0.128032, 0.128817, 0.127176, 0.118874, 0.127775, 0.304012, 0.329313, 0.321802]"
CC(C)N1CCC2(CC1)NC(C(=O)O)Cc1c2[nH]c2ccccc12,"[-0.383828, 0.198959, -0.388361, -0.219746, -0.022322, -0.20293, 0.226761, -0.215488, -0.014788, -0.488063, 0.021737, 0.657146, -0.556064, -0.549425, -0.182585, -0.083662, 0.06839, -0.3218, 0.167104, -0.201078, -0.1167, -0.141342, -0.135975, -0.040766, 0.107006, 0.116643, 0.112748, 0.022646, 0.112857, 0.106569, 0.115541, 0.053518, 0.063736, 0.091875, 0.096863, 0.085451, 0.094208, 0.045957, 0.074607, 0.249228, 0.088806, 0.421962, 0.091355, 0.098076, 0.262041, 0.115194, 0.097429, 0.098114, 0.102394]"
CC(C)(C)C(=O)Cn1nnnc1C(=O)C(C)(C)C,"[-0.375498, 0.161438, -0.378602, -0.384096, 0.425374, -0.424664, -0.186898, 0.133869, -0.144649, -0.086287, -0.258553, 0.126181, 0.375604, -0.406529, 0.177902, -0.375672, -0.379428, -0.391062, 0.126395, 0.117747, 0.116253, 0.115477, 0.116074, 0.113225, 0.125388, 0.11775, 0.113694, 0.127538, 0.147131, 0.12516, 0.11135, 0.118297, 0.111023, 0.116894, 0.113596, 0.122632, 0.116334, 0.119614]"
O=C(O)CC1=C(c2cccs2)CN[C@@H]1C(=O)O,"[-0.580668, 0.718286, -0.558841, -0.321281, 0.035933, -0.01186, 0.004663, -0.17305, -0.124055, -0.198142, 0.046266, -0.019351, -0.443996, -0.022299, 0.661524, -0.570633, -0.558298, 0.434471, 0.135322, 0.152193, 0.137888, 0.133719, 0.157919, 0.089989, 0.069858, 0.268451, 0.103568, 0.432426]"
Cc1ccc(Br)c(N2CCNC(C)C2)c1,"[-0.377, 0.171618, -0.168952, -0.129113, 0.023819, -0.137687, 0.141824, -0.209156, -0.053759, -0.008885, -0.465078, 0.197827, -0.391026, -0.076051, -0.238336, 0.118947, 0.120472, 0.119877, 0.114484, 0.119423, 0.05212, 0.078261, 0.054391, 0.080051, 0.245111, 0.029068, 0.111919, 0.106579, 0.106887, 0.059251, 0.080781, 0.122335]"
Cc1cc(=O)c(C(=O)CC2(O)C(=O)c3ccccc3C2=O)c(O)o1,"[-0.420898, 0.382252, -0.397041, 0.476999, -0.509169, -0.398881, 0.534045, -0.464555, -0.351344, 0.148811, -0.542341, 0.386889, -0.416147, -0.047211, -0.072874, -0.066744, -0.068713, -0.078576, -0.042952, 0.361143, -0.419397, 0.545322, -0.457177, -0.251761, 0.148762, 0.146429, 0.148389, 0.168244, 0.146059, 0.133099, 0.373842, 0.118866, 0.11618, 0.116618, 0.121992, 0.431839]"
CC(C)C(OCc1ccc2c(c1)OCO2)C(=O)O,"[-0.365504, 0.085711, -0.372979, 0.009355, -0.269733, 0.023787, 0.066384, -0.17533, -0.201868, 0.149196, 0.158108, -0.237637, -0.254825, 0.226658, -0.259093, 0.65191, -0.536562, -0.555394, 0.107538, 0.108379, 0.111901, 0.06111, 0.105779, 0.10505, 0.111626, 0.073888, 0.061296, 0.060803, 0.108541, 0.136945, 0.141761, 0.069771, 0.073675, 0.419756]"
O=C(NC1N=c2ccccc2=N1)C1(c2cccs2)CCOCC1,"[-0.534723, 0.535306, -0.450769, 0.3835, -0.434184, 0.217432, -0.155809, -0.054945, -0.053011, -0.15642, 0.21936, -0.434984, 0.021299, -0.007357, -0.166643, -0.120642, -0.193093, 0.058595, -0.215488, 0.071402, -0.302862, 0.069926, -0.221813, 0.303181, 0.105444, 0.127843, 0.117203, 0.114149, 0.127604, 0.122884, 0.124329, 0.150221, 0.104041, 0.095299, 0.044841, 0.072843, 0.075622, 0.041926, 0.095357, 0.103134]"
NC1(C(=O)O)CCOc2cccc(Br)c21,"[-0.696901, 0.172167, 0.618778, -0.540608, -0.531509, -0.252752, 0.066141, -0.249519, 0.245989, -0.223376, -0.053346, -0.187413, 0.106704, -0.125337, -0.129172, 0.301348, 0.30262, 0.426375, 0.111961, 0.115627, 0.085274, 0.068706, 0.133512, 0.113401, 0.12133]"
CC(C)(C)[S@@](O)=N[C@@H](C(=O)O)c1ccccc1,"[-0.394437, 0.219177, -0.383883, -0.390822, 0.545891, -0.608024, -0.598501, 0.005328, 0.651275, -0.536621, -0.51912, 0.084366, -0.152699, -0.096143, -0.111235, -0.0982, -0.12755, 0.124859, 0.114736, 0.130329, 0.12348, 0.11846, 0.118187, 0.122443, 0.115871, 0.127909, 0.396455, 0.078775, 0.421992, 0.105139, 0.101854, 0.100864, 0.101908, 0.107937]"
COc1ccc(-c2cnc(C3CCCNC3)o2)cc1,"[-0.133452, -0.221727, 0.263829, -0.241539, -0.101407, -0.014457, 0.14483, -0.108246, -0.469413, 0.373657, -0.090579, -0.141058, -0.145638, 0.015006, -0.458384, -0.005945, -0.207569, -0.101221, -0.218811, 0.101947, 0.101485, 0.113353, 0.131168, 0.118298, 0.14071, 0.094504, 0.07968, 0.083514, 0.073922, 0.081354, 0.063682, 0.039137, 0.262628, 0.050917, 0.074487, 0.116572, 0.134765]"
Cc1ccncc1-n1ccc2c1CC(C)(C)CC2=O,"[-0.37321, 0.137634, -0.196154, 0.094876, -0.336047, 0.032731, 0.06094, -0.04153, -0.091707, -0.192268, -0.177257, 0.155019, -0.250814, 0.252196, -0.389306, -0.39484, -0.310909, 0.471736, -0.522907, 0.124801, 0.134888, 0.130663, 0.129211, 0.089726, 0.103038, 0.125853, 0.136543, 0.107018, 0.097548, 0.113868, 0.109413, 0.107793, 0.108729, 0.118041, 0.106693, 0.11585, 0.11214]"
O1[C@H](CO)[C@@H](O)[C@](O)(C)[C@@H]1n1c2ncnc(NO)c2nc1,"[-0.329703, 0.094545, 0.043918, -0.532338, 0.136551, -0.550469, 0.25166, -0.564568, -0.435389, 0.208174, -0.11142, 0.256963, -0.438259, 0.275341, -0.469522, 0.318436, -0.189634, -0.398704, -0.024227, -0.398227, 0.155904, 0.073151, 0.0814, 0.052062, 0.364675, 0.058725, 0.376796, 0.359292, 0.140773, 0.129448, 0.126615, 0.063301, 0.086956, 0.294533, 0.37127, 0.121968]"
COC(=O)C(C)N1C(=O)C(C)(C)Sc2ccc(N)cc21,"[-0.126969, -0.240473, 0.563103, -0.524122, 0.046729, -0.382929, -0.197402, 0.463146, -0.48549, 0.115901, -0.3831, -0.372283, -0.125892, -0.065483, -0.094584, -0.250846, 0.327417, -0.670119, -0.328672, 0.166634, 0.107246, 0.10084, 0.109696, 0.099448, 0.127912, 0.120491, 0.118938, 0.127885, 0.119505, 0.129092, 0.125378, 0.126751, 0.124719, 0.113663, 0.124095, 0.328941, 0.330348, 0.130486]"
Cc1nn(-c2ccccc2)nc1C(=O)c1c(C)[nH]n(C)c1=O,"[-0.381774, 0.211882, -0.336391, 0.248907, 0.133862, -0.163403, -0.079783, -0.112046, -0.079733, -0.162271, -0.291286, -0.015566, 0.460174, -0.472518, -0.35657, 0.351229, -0.416625, -0.276453, -0.065129, -0.241355, 0.459468, -0.510327, 0.135604, 0.135863, 0.132901, 0.120283, 0.111485, 0.106099, 0.111735, 0.118223, 0.160018, 0.158874, 0.142171, 0.309726, 0.108049, 0.115943, 0.128733]"
CN(Cc1cncnc1)C1CN(C(=O)c2ccco2)C2CCCOC12,"[-0.23403, -0.162155, -0.073039, 0.002802, 0.078935, -0.374504, 0.244405, -0.374076, 0.103216, 0.042184, -0.083627, -0.183342, 0.432743, -0.555811, 0.074897, -0.17999, -0.19793, 0.037131, -0.129359, 0.075487, -0.175831, -0.164108, 0.060053, -0.27603, 0.119868, 0.102705, 0.077697, 0.096078, 0.06475, 0.093049, 0.10029, 0.080601, 0.093922, 0.045589, 0.080254, 0.080021, 0.153148, 0.147539, 0.125004, 0.058788, 0.090497, 0.094519, 0.075461, 0.08765, 0.066112, 0.040654, 0.037787]"
O=C(Nc1cccc(Cl)c1)N1CCn2c(cccc2=O)C1,"[-0.534638, 0.632808, -0.461545, 0.274621, -0.221064, -0.056308, -0.196409, 0.17826, -0.136198, -0.265412, -0.269667, -0.037753, -0.03904, -0.120656, 0.195913, -0.270635, 0.00063, -0.28141, 0.500553, -0.586638, -0.09828, 0.321155, 0.123297, 0.11382, 0.126257, 0.145457, 0.084768, 0.088219, 0.116727, 0.08496, 0.130282, 0.115653, 0.13722, 0.110297, 0.094757]"
N=C(N)Nc1nc([C@@H]2COc3ccccc3O2)cs1,"[-0.818918, 0.664542, -0.722126, -0.468726, 0.33285, -0.468035, 0.164175, 0.123513, -0.00565, -0.235239, 0.138198, -0.195896, -0.115993, -0.113526, -0.195127, 0.140642, -0.246647, -0.290005, 0.037398, 0.336688, 0.343392, 0.357644, 0.33509, 0.075527, 0.099212, 0.082818, 0.132618, 0.104099, 0.104988, 0.130269, 0.172226]"
COC(=O)C(C)(C)C(C)(C)NCc1cccc2c1OCCCO2,"[-0.131868, -0.238786, 0.565672, -0.531644, 0.02893, -0.369591, -0.365508, 0.304155, -0.431303, -0.403711, -0.439037, -0.006176, -0.002431, -0.165525, -0.10566, -0.205832, 0.142296, 0.089286, -0.231444, 0.068625, -0.209688, 0.071058, -0.258296, 0.108956, 0.101366, 0.103937, 0.103972, 0.10591, 0.107934, 0.1172, 0.11586, 0.112389, 0.113217, 0.121287, 0.117332, 0.123381, 0.117214, 0.115472, 0.228628, 0.04531, 0.070578, 0.106899, 0.104685, 0.130496, 0.073144, 0.061751, 0.091234, 0.090422, 0.064551, 0.073351]"
NC(c1cc(C(=O)O)n[nH]1)c1c(F)cccc1F,"[-0.697977, 0.15652, 0.143816, -0.305146, 0.000515, 0.632625, -0.52237, -0.530716, -0.239545, -0.113003, -0.222157, 0.277864, -0.145241, -0.249867, -0.028233, -0.246649, 0.282836, -0.149954, 0.284775, 0.300837, 0.09087, 0.1599, 0.407826, 0.308785, 0.143213, 0.119093, 0.141381]"
CC(Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(N)=O,"[-0.345895, -0.048657, -0.07223, 0.31185, -0.452568, 0.245636, -0.177579, -0.05688, -0.111726, -0.069184, -0.140553, 0.508957, -0.509283, -0.197827, 0.049818, -0.122478, -0.107157, -0.049513, -0.21607, 0.236904, -0.136321, 0.594927, -0.698316, -0.566449, 0.11934, 0.131517, 0.122892, 0.111866, 0.127719, 0.112156, 0.113374, 0.11444, 0.132442, 0.116, 0.115941, 0.148682, 0.349442, 0.314783]"
O=C1N(O[C@@H](C(=O)OCC)C)C(=O)c2c1cccc2,"[-0.455761, 0.462548, -0.14344, -0.140073, 0.075262, 0.559878, -0.495067, -0.293166, 0.127832, -0.368483, -0.376961, 0.46285, -0.450513, -0.068166, -0.063447, -0.069169, -0.07277, -0.075151, -0.071042, 0.089558, 0.073588, 0.060289, 0.122454, 0.116334, 0.118087, 0.131981, 0.129998, 0.129958, 0.123678, 0.116228, 0.115531, 0.127152]"
[S@+]1(O)c2c(cc([N+]([O-])=O)cc2)C(=NNC(=S)N)CC1,"[0.69823, -0.495452, -0.102001, 0.056213, -0.115647, 0.086743, 0.576824, -0.347306, -0.361855, -0.099314, -0.066496, 0.110952, -0.140025, -0.218405, 0.447882, -0.477173, -0.625025, -0.178541, -0.241439, 0.45847, 0.135279, 0.150187, 0.137076, 0.29488, 0.369839, 0.348514, 0.116971, 0.143011, 0.168845, 0.168763]"
CCOC(=O)C(CC(C)C)=C(NC)C(F)(F)F,"[-0.36611, 0.123385, -0.277578, 0.552965, -0.532531, -0.095261, -0.182443, 0.125773, -0.367851, -0.36202, -0.010184, -0.340336, -0.171451, 0.72985, -0.252429, -0.242099, -0.24192, 0.116542, 0.116742, 0.116744, 0.064376, 0.072686, 0.096906, 0.090342, 0.044916, 0.104107, 0.109395, 0.104012, 0.105359, 0.104248, 0.103315, 0.274829, 0.10009, 0.100893, 0.084737]"
CCOC(=O)C1CSc2[nH]c(=O)sc2C1c1cccs1,"[-0.364723, 0.121169, -0.281575, 0.587046, -0.534663, -0.138673, -0.148509, -0.060239, 0.112299, -0.369202, 0.501808, -0.516755, -0.052658, -0.117017, -0.003252, -0.007904, -0.166386, -0.111801, -0.187814, 0.058152, 0.11813, 0.11586, 0.118101, 0.069355, 0.068791, 0.095838, 0.117599, 0.133285, 0.341673, 0.097063, 0.130178, 0.122372, 0.152449]"
NC(=O)C1(NC(=O)c2ncn(-c3ccccc3)n2)CC1,"[-0.690184, 0.564879, -0.567136, 0.161431, -0.414393, 0.495267, -0.528857, 0.176516, -0.410938, 0.111218, 0.121338, 0.14787, -0.184045, -0.073436, -0.106081, -0.070707, -0.159778, -0.292246, -0.260662, -0.25895, 0.364452, 0.334751, 0.29185, 0.133444, 0.12527, 0.111953, 0.107516, 0.113566, 0.124264, 0.11979, 0.146718, 0.14582, 0.119501]"
Clc1c(C)c(OCC(=O)NC2(C#N)CSCC2)ccc1,"[-0.125346, 0.107212, 0.00365, -0.357045, 0.210576, -0.199311, -0.0851, 0.55965, -0.503339, -0.481751, 0.285711, 0.243899, -0.409721, -0.233451, -0.122809, -0.128318, -0.203137, -0.254542, -0.058685, -0.2016, 0.127229, 0.120357, 0.120414, 0.106898, 0.10819, 0.311224, 0.131409, 0.128969, 0.113458, 0.095795, 0.120399, 0.112307, 0.118237, 0.11429, 0.124281]"
O=S(=O)(c1ccccc1)c1cnc(-c2ccccc2)nc1O,"[-0.568615, 1.076182, -0.58201, -0.109961, -0.067398, -0.096425, -0.062934, -0.096541, -0.082415, -0.317324, 0.170635, -0.407022, 0.41324, -0.016948, -0.093583, -0.102829, -0.071626, -0.102415, -0.09421, -0.499533, 0.523994, -0.472129, 0.11988, 0.114741, 0.109717, 0.116281, 0.123219, 0.119185, 0.101679, 0.110744, 0.104534, 0.111688, 0.105433, 0.422768]"
COC(=O)C1=C(C)N=C(C)C(=C(O)OC)[C@H]1[C@H]1CC=CCC1,"[-0.126193, -0.246946, 0.574462, -0.558122, -0.249474, 0.298166, -0.396229, -0.471452, 0.361767, -0.413848, -0.294104, 0.461669, -0.480866, -0.211372, -0.148798, 0.00357, 0.00684, -0.150769, -0.119593, -0.131461, -0.110165, -0.150833, 0.099321, 0.099532, 0.105326, 0.115802, 0.125374, 0.122773, 0.131361, 0.123506, 0.123543, 0.415687, 0.129267, 0.109752, 0.102153, 0.070087, 0.058181, 0.087799, 0.07912, 0.087527, 0.085818, 0.072995, 0.072317, 0.059758, 0.076752]"
Cc1cnc2c(c1)nc(-c1cccnc1)n2C(C)(C)C(=O)O,"[-0.371116, 0.100813, 0.028874, -0.363446, 0.219665, 0.122295, -0.173549, -0.475273, 0.293099, -0.022805, -0.065652, -0.138187, 0.097696, -0.332464, 0.06968, -0.170187, 0.209439, -0.400793, -0.402517, 0.606642, -0.528068, -0.526005, 0.12032, 0.118858, 0.121296, 0.089642, 0.130952, 0.122378, 0.124381, 0.087947, 0.099813, 0.120256, 0.129723, 0.131351, 0.129355, 0.127407, 0.143232, 0.42495]"
COC(=O)C1=C(C(=O)OC)C2C=CC1C1(C)N=C(OC)C21C,"[-0.125168, -0.245854, 0.583401, -0.520657, -0.063868, -0.100066, 0.572078, -0.52343, -0.237007, -0.128411, -0.010327, -0.151142, -0.118766, -0.045502, 0.244561, -0.39055, -0.560322, 0.370389, -0.180517, -0.130223, 0.004635, -0.362553, 0.105052, 0.109211, 0.113218, 0.107633, 0.110971, 0.105393, 0.088783, 0.118128, 0.119066, 0.09506, 0.121359, 0.122033, 0.124038, 0.111858, 0.107805, 0.10914, 0.116196, 0.118513, 0.11584]"
Cc1coc(C[C@](C)(O)c2ccc(C(=O)O)cc2)c1,"[-0.349934, 0.093308, -0.0859, -0.171564, 0.242433, -0.30902, 0.364796, -0.437902, -0.578826, 0.042495, -0.132409, -0.085657, -0.094857, 0.644694, -0.536492, -0.54465, -0.112076, -0.115159, -0.329658, 0.119057, 0.116344, 0.118746, 0.125629, 0.118142, 0.118823, 0.129626, 0.12272, 0.123238, 0.367821, 0.114223, 0.119061, 0.412176, 0.111992, 0.120723, 0.158058]"
S(c1oc2c(n1)cccc2)c1c(N)c(=O)[nH]cc1C,"[0.001322, 0.329277, -0.208216, 0.17731, 0.140146, -0.460354, -0.153636, -0.114917, -0.095851, -0.193376, -0.121085, 0.151601, -0.595975, 0.467705, -0.587956, -0.311325, -0.063909, 0.057456, -0.367705, 0.127384, 0.109036, 0.109049, 0.137594, 0.324193, 0.337648, 0.335276, 0.111397, 0.118984, 0.125159, 0.113768]"
O=C1c2cc(Br)ccc2CCC12CC2,"[-0.472709, 0.40844, -0.0706, -0.132168, 0.103233, -0.134653, -0.109446, -0.142064, 0.10855, -0.176372, -0.164849, 0.039364, -0.24237, -0.232088, 0.126899, 0.124428, 0.120038, 0.094992, 0.095062, 0.092316, 0.082811, 0.122222, 0.118141, 0.120032, 0.120792]"
S1C2=N/C(=C\c3occc3)C(=O)N2C(N=COCC)=C1C#N,"[0.084013, 0.269873, -0.429448, 0.074996, -0.166738, 0.211319, -0.128835, 0.063155, -0.20174, -0.202128, 0.474986, -0.482261, -0.227027, 0.350753, -0.431064, 0.344968, -0.204246, 0.099897, -0.380081, -0.181362, 0.305752, -0.438368, 0.144651, 0.12832, 0.149204, 0.159435, 0.088459, 0.083167, 0.06936, 0.129507, 0.125707, 0.115777]"
Brc1c(/C=C/N(C(=O)C)C)cccc1,"[-0.132354, 0.065164, 0.079071, -0.238592, -3.9e-05, -0.101218, 0.571104, -0.555804, -0.477627, -0.207763, -0.135013, -0.097348, -0.090763, -0.140898, 0.112428, 0.09847, 0.153926, 0.152087, 0.150121, 0.124633, 0.107708, 0.107935, 0.112394, 0.108181, 0.112155, 0.122041]"
COc1ncccc1-c1c(N2CCCC2)cn[nH]c1=O,"[-0.121847, -0.218481, 0.358357, -0.431187, 0.106165, -0.191217, -0.058549, -0.040101, -0.21147, 0.160431, -0.086344, -0.015606, -0.137517, -0.134037, -0.025486, -0.085559, -0.164822, -0.207732, 0.476027, -0.602658, 0.106384, 0.101785, 0.093593, 0.084199, 0.116141, 0.114374, 0.064748, 0.072278, 0.079116, 0.08599, 0.085077, 0.078805, 0.067941, 0.075614, 0.099975, 0.305613]"
S=c1nc2n(n1C(=O)c1occc1)cccc2C,"[-0.520139, 0.344468, -0.470596, 0.25517, 0.11284, -0.117467, 0.468006, -0.460605, 0.053799, -0.134186, 0.089732, -0.192002, -0.142768, 0.00032, -0.157727, -0.095769, 0.075905, -0.362179, 0.125862, 0.15168, 0.163409, 0.149267, 0.137207, 0.13022, 0.127249, 0.13463, 0.133677]"
OC(c1ccccc1)C(c1ccccn1)n1nnc2ccccc12,"[-0.533647, 0.165169, 0.017409, -0.12363, -0.084639, -0.100367, -0.085503, -0.143048, -0.033842, 0.210424, -0.168148, -0.025705, -0.151354, 0.10042, -0.376666, 0.045422, -0.088699, -0.27945, 0.10798, -0.131784, -0.109899, -0.078118, -0.160859, 0.07739, 0.373518, 0.071904, 0.106468, 0.10579, 0.103561, 0.10459, 0.10043, 0.090384, 0.112739, 0.115501, 0.116921, 0.085056, 0.126767, 0.106994, 0.109834, 0.120688]"
CC(C)(CC(=O)O)Cc1nc2cc(Br)cnc2[nH]1,"[-0.398356, 0.274477, -0.39185, -0.37015, 0.703854, -0.51973, -0.571846, -0.290444, 0.401891, -0.47923, 0.12214, -0.153343, 0.051398, -0.127214, 0.040911, -0.375163, 0.280734, -0.384375, 0.107497, 0.123915, 0.110043, 0.118496, 0.114693, 0.111735, 0.131591, 0.124676, 0.416454, 0.119614, 0.112031, 0.148078, 0.101405, 0.346067]"
O=S(=O)(NCc1ccccc1)NCC1(N2CCCC2)CCCC1,"[-0.595374, 1.28126, -0.609718, -0.535778, 0.001768, 0.082695, -0.157713, -0.088625, -0.105306, -0.092383, -0.139406, -0.526521, -0.043676, 0.198206, -0.271084, -0.013428, -0.140791, -0.140645, -0.016237, -0.201145, -0.124841, -0.113229, -0.210942, 0.322849, 0.084006, 0.07151, 0.108776, 0.102891, 0.104902, 0.102375, 0.093977, 0.30737, 0.069608, 0.069796, 0.063093, 0.047094, 0.070278, 0.071119, 0.073092, 0.064918, 0.060388, 0.053031, 0.085229, 0.093834, 0.072093, 0.065714, 0.070975, 0.065519, 0.077524, 0.090952]"
ClC(Cl)(Cl)COS(=O)(=O)NC1(C)CCC(C)CC1,"[-0.110612, 0.292905, -0.092441, -0.133768, -0.020599, -0.350128, 1.318729, -0.594945, -0.525838, -0.6058, 0.340668, -0.42681, -0.214224, -0.149981, 0.074137, -0.364775, -0.15085, -0.195017, 0.123636, 0.120854, 0.302752, 0.116655, 0.123052, 0.123493, 0.08426, 0.094697, 0.075923, 0.07408, 0.047769, 0.101061, 0.102287, 0.098626, 0.074244, 0.076628, 0.085423, 0.083909]"
CCc1c(N)cnn1-c1ccc(C(F)(F)F)cc1,"[-0.328239, -0.114794, -0.000162, 0.124934, -0.643463, -0.113848, -0.318139, 0.078962, 0.172844, -0.154781, -0.070097, -0.147136, 0.762578, -0.257843, -0.250016, -0.259843, -0.064903, -0.160718, 0.107171, 0.111762, 0.104473, 0.085676, 0.088497, 0.306153, 0.312956, 0.13388, 0.130711, 0.124735, 0.11888, 0.11977]"
O=P(O)(O)C(O)(Cn1cncn1)P(=O)(O)O,"[-0.763807, 1.274947, -0.675248, -0.643556, -0.176968, -0.488999, -0.113857, 0.148389, 0.106695, -0.451695, 0.162095, -0.341, 1.323274, -0.792789, -0.670498, -0.661989, 0.463195, 0.43815, 0.371502, 0.135357, 0.13026, 0.150521, 0.130108, 0.477593, 0.468321]"
CCC(C)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1OC,"[-0.327996, -0.095847, -0.087503, -0.350025, 1.067555, -0.590575, -0.586938, -0.182522, -0.115228, 0.138138, -0.12022, -0.120734, -0.150718, 0.666981, -0.54592, -0.538444, 0.247364, -0.183845, -0.127673, 0.0958, 0.103909, 0.106464, 0.08706, 0.084186, 0.104778, 0.120983, 0.120503, 0.127908, 0.146048, 0.139646, 0.428519, 0.121118, 0.10292, 0.114306]"
O=C(O)C1COc2cccc(Br)c2C1,"[-0.546138, 0.672246, -0.558915, -0.145889, 0.047641, -0.242065, 0.224175, -0.21886, -0.062975, -0.182497, 0.079438, -0.121221, -0.054536, -0.174148, 0.432471, 0.118874, 0.087769, 0.077645, 0.1326, 0.113902, 0.122041, 0.099063, 0.099379]"
CCCn1c(SC(C)C(=O)NC(C)c2ccccc2)n[nH]c1=O,"[-0.32394, -0.099172, -0.010744, -0.173772, 0.189685, -0.062281, -0.044271, -0.348421, 0.523606, -0.552528, -0.444483, 0.181844, -0.384651, 0.050077, -0.149663, -0.091836, -0.11162, -0.092883, -0.143089, -0.281404, -0.264379, 0.580239, -0.592418, 0.103206, 0.106645, 0.105752, 0.080666, 0.071138, 0.080141, 0.092109, 0.108711, 0.11378, 0.128632, 0.124509, 0.255862, 0.068794, 0.111141, 0.119719, 0.120654, 0.110077, 0.10388, 0.102212, 0.101238, 0.103341, 0.333896]"
C=CC[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1,"[-0.348284, -0.020977, -0.213153, 0.186633, 0.606536, -0.527167, -0.529901, -0.298035, 0.230027, -0.571383, 0.062945, -0.452937, 0.624196, -0.481591, -0.574137, 0.064515, 0.1521, -0.549119, 0.134514, -0.571273, 0.043312, -0.547275, -0.315956, 0.1373, 0.13051, 0.085864, 0.106479, 0.110026, 0.422684, 0.114184, 0.116311, 0.040256, 0.380943, 0.085899, 0.302497, 0.139167, 0.149649, 0.152445, 0.070534, 0.064908, 0.375659, 0.039352, 0.368421, 0.082088, 0.051215, 0.370019]"
COc1ccc(Br)c(CC(O)CN)c1F,"[-0.138131, -0.189309, 0.146439, -0.188005, -0.14279, 0.046042, -0.126363, -0.022575, -0.239139, 0.217842, -0.577043, 0.007591, -0.699491, 0.121484, -0.126422, 0.103001, 0.107825, 0.101923, 0.143657, 0.130026, 0.098358, 0.106778, 0.023294, 0.385896, 0.065667, 0.070922, 0.286276, 0.286249]"
Fc1c(=O)[nH]c(=O)n([C@@H]2O[C@H](COC(=O)CCON)[C@@H](O)C2)c1,"[-0.116619, 0.058425, 0.491982, -0.513334, -0.472645, 0.638164, -0.585145, -0.186709, 0.300245, -0.3305, 0.094057, 0.00763, -0.291207, 0.64445, -0.513855, -0.327749, 0.059812, -0.176514, -0.516265, 0.202414, -0.579319, -0.28186, -0.046453, 0.362099, 0.077829, 0.067808, 0.074466, 0.09888, 0.138747, 0.144622, 0.059974, 0.060314, 0.276772, 0.283699, 0.032697, 0.372468, 0.134832, 0.12014, 0.135647]"
c1ccc(CCNCCC2CCCc3sccc32)cc1,"[-0.117852, -0.09309, -0.159484, 0.109356, -0.193903, 0.025667, -0.435928, 0.017578, -0.18072, 0.01328, -0.155212, -0.115753, -0.142339, -0.01706, 0.004191, -0.19691, -0.169268, 0.001055, -0.162526, -0.094388, 0.102418, 0.099215, 0.108225, 0.087689, 0.086363, 0.062408, 0.036063, 0.235439, 0.034319, 0.062678, 0.075157, 0.076218, 0.057677, 0.070727, 0.074525, 0.074646, 0.073019, 0.087513, 0.082175, 0.147077, 0.123879, 0.106408, 0.099471]"
CCOC(=O)C1(c2ccccc2)CCCN=C1OCC,"[-0.363151, 0.125757, -0.263626, 0.576856, -0.542142, -0.1131, 0.075813, -0.141792, -0.097512, -0.106501, -0.094261, -0.132292, -0.150443, -0.157048, 0.041003, -0.472079, 0.387019, -0.253561, 0.12283, -0.364463, 0.118413, 0.114239, 0.115139, 0.065064, 0.067502, 0.102666, 0.101105, 0.099439, 0.101078, 0.099762, 0.094588, 0.086512, 0.071766, 0.084865, 0.067118, 0.06649, 0.05909, 0.0619, 0.113855, 0.116412, 0.11569]"
Nc1ccc(S(=O)(=O)c2nccnc2Cl)cc1,"[-0.649447, 0.341405, -0.230043, -0.046032, -0.161129, 1.027068, -0.582917, -0.584296, -0.015956, -0.244614, 0.049493, 0.081141, -0.303761, 0.254614, -0.066461, -0.044602, -0.229577, 0.343218, 0.333822, 0.130803, 0.124615, 0.106676, 0.111372, 0.124159, 0.130447]"
CSc1cc(Br)sc1C(C)=O,"[-0.351404, -0.065066, 0.034175, -0.19901, 0.009284, -0.04464, 0.115483, -0.13937, 0.545084, -0.478755, -0.458143, 0.135571, 0.150584, 0.135312, 0.150398, 0.15893, 0.156751, 0.144816]"
CN1CCCC1CNC(=O)c1nc(S(C)(=O)=O)n2ccccc12,"[-0.230498, -0.196881, -0.028811, -0.142577, -0.172577, 0.090805, -0.028962, -0.400111, 0.509365, -0.558235, -0.035236, -0.35485, 0.017647, 1.126363, -0.518, -0.597709, -0.575101, 0.056494, -0.001447, -0.143982, -0.062422, -0.144465, 0.124589, 0.0998, 0.074596, 0.092632, 0.045311, 0.069984, 0.070086, 0.07454, 0.07468, 0.079061, 0.051019, 0.079628, 0.070189, 0.287517, 0.19428, 0.184957, 0.186009, 0.133867, 0.133647, 0.122729, 0.14207]"
O=C(NCc1ccccc1)C(N1OCCC1)NC(=O)C,"[-0.522309, 0.490181, -0.406797, -0.012071, 0.070888, -0.150646, -0.089554, -0.105294, -0.086192, -0.138935, 0.079199, -0.074234, -0.251824, 0.061085, -0.174465, -0.056123, -0.469247, 0.653124, -0.593511, -0.479257, 0.289163, 0.085953, 0.093214, 0.104274, 0.102668, 0.103271, 0.102947, 0.11122, 0.074994, 0.05062, 0.060758, 0.098341, 0.075937, 0.072667, 0.093066, 0.29983, 0.133964, 0.152789, 0.150304]"
CSc1ncc2c(n1)OC1CNCC1NC2=O,"[-0.352878, -0.018884, 0.361669, -0.393813, 0.178047, -0.247751, 0.442983, -0.465504, -0.295766, 0.159775, -0.038771, -0.440004, -0.031287, 0.100722, -0.438545, 0.558437, -0.587142, 0.157755, 0.141117, 0.142391, 0.107775, 0.056929, 0.074637, 0.069669, 0.265991, 0.065759, 0.060018, 0.052376, 0.314294]"
CCCC(C#N)CCC(=O)Nc1ccccc1C#N,"[-0.325321, -0.072696, -0.155343, -0.004311, 0.301703, -0.479154, -0.132965, -0.275465, 0.603704, -0.544108, -0.454064, 0.221337, -0.183731, -0.045449, -0.113029, -0.089002, -0.046759, 0.280567, -0.439482, 0.102052, 0.100533, 0.100366, 0.068186, 0.067667, 0.084585, 0.088664, 0.100706, 0.09489, 0.094463, 0.119001, 0.114958, 0.322871, 0.12836, 0.118218, 0.120049, 0.128002]"
CNc1c2c(nc3ccccc13)CC(C)(C)CC2=O,"[-0.172717, -0.261868, 0.249587, -0.284683, 0.292443, -0.476981, 0.226308, -0.164361, -0.075296, -0.111055, -0.119506, -0.086985, -0.262845, 0.247421, -0.380474, -0.388253, -0.311888, 0.458619, -0.50862, 0.108529, 0.101847, 0.112086, 0.291185, 0.11742, 0.104556, 0.108877, 0.098167, 0.103906, 0.105066, 0.113431, 0.112969, 0.10751, 0.107269, 0.110167, 0.109477, 0.107406, 0.111286]"
s1c2c(cc1C(O)C)C(=O)c1c(c(C(O)C)cs1)C2=O,"[0.130149, -0.1381, -0.039848, -0.164109, -0.027643, 0.276769, -0.57289, -0.412871, 0.421487, -0.44582, -0.136984, -0.086993, 0.027893, 0.273946, -0.569873, -0.418402, -0.221239, 0.176614, 0.424373, -0.435583, 0.137053, 0.065286, 0.388341, 0.130404, 0.12254, 0.129312, 0.06417, 0.373491, 0.130227, 0.115326, 0.122875, 0.1601]"
N=c1sc(C(=O)c2cccs2)nn1-c1ccccc1,"[-0.662785, 0.333481, -0.022003, 0.025443, 0.393681, -0.446931, -0.11914, -0.090246, -0.120946, -0.156958, 0.106556, -0.186354, 0.049575, 0.154917, -0.164555, -0.079393, -0.10538, -0.078528, -0.160157, 0.342985, 0.136288, 0.132126, 0.156195, 0.117944, 0.108282, 0.106742, 0.106809, 0.122351]"
C[C@H](CS)C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C(=O)O,"[-0.348915, -0.052201, -0.113083, -0.25408, 0.484512, -0.55385, -0.181089, -0.074641, 0.144202, -0.3068, 0.393545, -0.25943, -0.216513, -0.009405, 0.633792, -0.533156, -0.535811, 0.10921, 0.122172, 0.107986, 0.071807, 0.101739, 0.119228, 0.14463, 0.090391, 0.105417, 0.070205, 0.113124, 0.10699, 0.093692, 0.426333]"
CCCc1nnnn1Cc1occc1C(=O)OC,"[-0.328889, -0.062092, -0.215875, 0.275483, -0.338847, -0.082648, -0.161345, 0.064239, -0.110903, 0.218346, -0.141777, 0.030891, -0.204794, -0.196295, 0.596299, -0.533775, -0.240907, -0.129086, 0.103933, 0.103989, 0.104791, 0.078746, 0.06547, 0.106928, 0.122753, 0.138221, 0.123733, 0.13418, 0.156234, 0.105728, 0.112607, 0.104664]"
C#CC1(OCP(=O)(O)O)C=CC(n2cnc3c(N)ncnc23)C1,"[-0.313186, -0.063839, 0.326312, -0.273345, -0.262063, 1.368918, -0.80702, -0.694178, -0.695037, -0.157245, -0.137853, 0.147617, -0.088143, 0.131013, -0.428842, -0.056292, 0.439491, -0.625899, -0.53288, 0.268108, -0.489318, 0.261458, -0.279225, 0.253829, 0.136624, 0.13497, 0.460901, 0.451606, 0.152888, 0.138532, 0.082755, 0.121565, 0.355452, 0.354495, 0.080661, 0.113213, 0.12396]"
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCC(O)O,"[-0.198521, -0.126965, 0.631417, -0.600469, -0.483083, 0.531146, -0.560223, -0.18674, 0.262251, -0.49379, 0.363917, -0.221171, -0.019941, -0.143235, -0.117592, -0.149809, -0.011412, -0.05534, -0.007551, -0.254386, 0.487579, -0.630504, -0.599918, 0.12562, 0.113144, 0.123183, 0.345668, 0.083239, 0.062231, 0.074651, 0.085963, 0.069004, 0.073713, 0.07491, 0.0701, 0.072373, 0.082003, 0.083178, 0.102178, 0.108092, 0.108226, 0.011569, 0.391113, 0.324181]"
C1=C(c2cc(-c3ccccc3)no2)[C@H]2CC[C@@H](CC1)N2,"[-0.089688, -0.050758, 0.209736, -0.342722, 0.170659, 0.041894, -0.115028, -0.092494, -0.09665, -0.098343, -0.125916, -0.275708, -0.071105, 0.142468, -0.174842, -0.187301, 0.169516, -0.174436, -0.111854, -0.497859, 0.094391, 0.159634, 0.109556, 0.10772, 0.105977, 0.108204, 0.112656, 0.060068, 0.076096, 0.080146, 0.074318, 0.075071, 0.043311, 0.075277, 0.070787, 0.082081, 0.082439, 0.252701]"
NCC1CCCN1C1=NS(=O)(=O)c2ccccc21,"[-0.693789, 0.018088, 0.106383, -0.173743, -0.137015, -0.022305, -0.092754, 0.346856, -0.645647, 1.180376, -0.604487, -0.602717, -0.128049, -0.07531, -0.068784, -0.072404, -0.100043, -0.012824, 0.289928, 0.292238, 0.073652, 0.042703, 0.066297, 0.087165, 0.08327, 0.094436, 0.0834, 0.084629, 0.082557, 0.133803, 0.121734, 0.124152, 0.118204]"
O=S(=O)(Cc1ccccc1Cl)n1nnc2ccccc12,"[-0.521873, 1.179325, -0.545457, -0.349772, 0.053533, -0.123499, -0.100554, -0.065027, -0.152996, 0.113222, -0.107072, -0.152576, -0.054072, -0.230989, 0.106088, -0.130925, -0.103406, -0.074263, -0.167891, 0.117448, 0.179532, 0.16517, 0.120151, 0.112376, 0.112616, 0.130076, 0.130388, 0.112802, 0.113674, 0.13397]"
C=CCn1cnc2c(Sc3cncn3C)ncnc12,"[-0.321968, -0.059651, -0.025675, -0.056323, 0.15209, -0.39021, 0.027023, 0.204219, -0.087954, 0.008418, -0.046013, -0.411406, 0.07654, 0.050742, -0.235313, -0.400118, 0.258022, -0.415171, 0.260677, 0.139742, 0.142268, 0.105821, 0.100734, 0.102412, 0.127974, 0.123532, 0.121207, 0.116797, 0.129454, 0.115686, 0.086445]"
CCc1sc(NC(=O)c2[nH]nc3c2CCC3)nc1C(=O)OC,"[-0.329291, -0.100579, 0.012295, 0.038832, 0.320349, -0.403378, 0.520844, -0.496257, -0.044564, -0.147284, -0.305604, 0.153619, -0.039912, -0.1357, -0.106119, -0.173481, -0.418788, -0.013363, 0.562972, -0.526493, -0.245984, -0.125362, 0.106648, 0.112553, 0.106085, 0.097698, 0.097533, 0.329167, 0.319634, 0.08967, 0.088087, 0.075174, 0.07467, 0.093908, 0.094737, 0.104849, 0.10827, 0.104563]"
N#Cc1c(Br)cnc(N)c1Br,"[-0.393006, 0.272321, 0.026685, -0.000396, -0.073315, 0.076064, -0.374053, 0.412353, -0.635426, -0.074199, -0.033546, 0.111619, 0.331687, 0.353212]"
Clc1ccc(N/C=C(\C#N)C(=O)C(=O)OCC)cc1,"[-0.128813, 0.142416, -0.129538, -0.166266, 0.201141, -0.253346, 0.16111, -0.214249, 0.278471, -0.443967, 0.316873, -0.43902, 0.511509, -0.483244, -0.277661, 0.129946, -0.381605, -0.164246, -0.133803, 0.134331, 0.134419, 0.30749, 0.123045, 0.067806, 0.074003, 0.119163, 0.120485, 0.12438, 0.135948, 0.133222]"
O1[C@@H](n2c3nc[nH]c(=NO)c3nc2)[C@H](O)[C@H](O)[C@H]1CO,"[-0.337909, 0.22972, -0.130813, 0.242859, -0.462044, 0.269402, -0.334405, 0.287854, -0.340274, -0.36371, -0.012664, -0.370446, 0.101415, 0.10881, -0.541714, 0.118824, -0.56237, 0.1219, 0.048311, -0.540503, 0.074081, 0.097378, 0.324801, 0.374282, 0.115943, 0.076916, 0.386305, 0.051529, 0.389444, 0.065146, 0.066775, 0.06116, 0.383999]"
CC(C)n1c(=O)nc2cc(C(C)(C)C)on2c1=O,"[-0.397236, 0.241543, -0.394673, -0.301097, 0.657539, -0.552944, -0.561763, 0.39603, -0.353647, 0.251619, 0.206746, -0.381806, -0.383934, -0.384431, -0.089918, -0.092415, 0.586762, -0.510446, 0.121362, 0.116156, 0.12032, 0.069303, 0.115236, 0.118648, 0.121505, 0.193538, 0.124256, 0.12115, 0.118075, 0.117841, 0.117637, 0.125713, 0.123886, 0.119307, 0.120139]"
Oc1nc(Br)sc1Cc1ccccn1,"[-0.475697, 0.392346, -0.44388, 0.170153, -0.035903, 0.046115, -0.129744, -0.19256, 0.262654, -0.200882, -0.030809, -0.16512, 0.096285, -0.380343, 0.417521, 0.122837, 0.110543, 0.117693, 0.112209, 0.119787, 0.086796]"
CCOC(=O)Nc1cc(F)cc(C(F)(F)F)c1F,"[-0.364611, 0.127422, -0.325825, 0.72017, -0.559753, -0.439292, 0.188284, -0.298807, 0.31379, -0.152404, -0.22916, -0.205483, 0.781559, -0.252787, -0.252663, -0.237203, 0.172162, -0.124214, 0.117273, 0.115532, 0.119401, 0.065595, 0.06841, 0.327167, 0.168823, 0.156612]"
Cc1csc([C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1,"[-0.386983, 0.27891, -0.301918, 0.035182, 0.16107, 0.012332, -0.02612, -0.424868, 0.023961, -0.189247, 0.080986, 0.073088, -0.130473, -0.13092, 0.084224, -0.114478, 0.098265, -0.112419, -0.184559, -0.291668, -0.399967, 0.127417, 0.12696, 0.127325, 0.163181, 0.073364, 0.079769, 0.237378, 0.050973, 0.065198, 0.07935, 0.088665, 0.107904, 0.130222, 0.133313, 0.125806, 0.128779]"
S=C(Nc1c(C(C)(C)C)cccc1CC)N/C=C(/C#N)C(=O)N,"[-0.458907, 0.40393, -0.357142, 0.103085, -0.003746, 0.244816, -0.388593, -0.380781, -0.384194, -0.142338, -0.085978, -0.159272, 0.044067, -0.114031, -0.317536, -0.305601, 0.151702, -0.227238, 0.286222, -0.465006, 0.604878, -0.560226, -0.692366, 0.29531, 0.108615, 0.11325, 0.110705, 0.108835, 0.113092, 0.106589, 0.102166, 0.107734, 0.113719, 0.106259, 0.105416, 0.111946, 0.085872, 0.075347, 0.098924, 0.104419, 0.105604, 0.308227, 0.112692, 0.358042, 0.351494]"
CN1CC(CO)OC1c1ccc(Br)cc1,"[-0.219905, -0.213421, -0.088967, 0.159455, 0.04487, -0.548035, -0.342371, 0.250293, 0.017729, -0.117917, -0.135812, 0.113416, -0.146672, -0.139849, -0.093096, 0.099263, 0.075785, 0.103024, 0.07425, 0.070861, 0.03924, 0.05762, 0.073092, 0.380229, 0.024551, 0.115397, 0.123707, 0.125392, 0.097869]"
N#Cc1cc(NC(=O)c2ccc(F)cc2)c(=O)n2c1[nH]c1ccccc21,"[-0.470129, 0.294574, -0.138599, -0.143221, 0.059725, -0.391892, 0.536978, -0.524762, -0.076177, -0.08212, -0.220605, 0.310838, -0.163102, -0.221798, -0.067523, 0.431359, -0.513979, -0.126749, 0.292953, -0.333888, 0.159621, -0.184232, -0.082408, -0.107639, -0.153902, 0.103921, 0.150295, 0.294931, 0.119733, 0.141383, 0.142731, 0.121728, 0.344534, 0.133824, 0.109825, 0.116059, 0.137714]"
CCn1nc(C)cc1C(=O)N(C)S(=O)(=O)C(C)C,"[-0.354468, -0.001246, 0.154245, -0.379142, 0.249183, -0.381548, -0.3195, -0.017574, 0.491961, -0.512898, -0.289359, -0.206135, 1.136732, -0.553764, -0.578699, -0.016818, -0.35867, -0.363912, 0.116775, 0.112733, 0.122717, 0.085619, 0.094622, 0.129487, 0.126486, 0.126034, 0.157588, 0.110896, 0.135394, 0.114424, 0.118761, 0.117222, 0.134512, 0.124631, 0.117383, 0.130901, 0.125428]"
CCOC(=O)C(C#N)(Cc1cnc[nH]1)NC(C)=O,"[-0.365973, 0.126859, -0.2607, 0.532362, -0.484335, 0.135018, 0.254159, -0.396169, -0.261801, 0.13198, -0.096495, -0.412751, 0.152022, -0.284848, -0.47643, 0.65696, -0.483224, -0.580871, 0.119293, 0.120969, 0.12333, 0.080958, 0.074545, 0.119737, 0.142301, 0.12556, 0.11479, 0.314186, 0.310873, 0.162829, 0.14739, 0.157478]"
s1c([C@H]2N(C(=O)Oc3ccccc3)C=CC(=O)[C@@H]2O)cc(C)c1,"[0.042919, -0.026112, 0.0675, -0.190153, 0.661934, -0.536167, -0.288962, 0.27835, -0.199222, -0.073044, -0.12499, -0.064727, -0.211223, 0.108091, -0.336854, 0.42902, -0.473108, 0.098705, -0.539954, -0.208556, 0.160087, -0.361617, -0.264973, 0.099084, 0.133304, 0.105736, 0.105433, 0.109152, 0.128486, 0.131066, 0.155701, 0.069836, 0.371103, 0.134521, 0.119854, 0.120179, 0.115811, 0.153791]"
O=C(OC)[C@@H]1[C@@H]2[C@@](C)([C@@H](O)C1)CC[C@@H]1c3c(cc(O)cc3)CC[C@@H]21,"[-0.53828, 0.594578, -0.267797, -0.127985, -0.141752, -0.063509, 0.098843, -0.364791, 0.21777, -0.558498, -0.224008, -0.177333, -0.150407, -0.025657, -0.016057, 0.088109, -0.293299, 0.32559, -0.519462, -0.274753, -0.11493, -0.15684, -0.156996, -0.023887, 0.101998, 0.109172, 0.102639, 0.091221, 0.062786, 0.101983, 0.111033, 0.115536, 0.025239, 0.370628, 0.090225, 0.094864, 0.077307, 0.07199, 0.07393, 0.072162, 0.059034, 0.129066, 0.405613, 0.123202, 0.101966, 0.082519, 0.082835, 0.072576, 0.07812, 0.063706]"
Nc1nc2c(c(=O)[nH]1)NC(c1ccccc1)CS2,"[-0.697348, 0.596529, -0.542152, 0.13979, -0.055253, 0.501405, -0.575725, -0.454361, -0.388815, 0.126315, 0.050556, -0.131522, -0.094142, -0.109204, -0.092495, -0.150466, -0.195442, -0.069005, 0.347898, 0.350642, 0.347912, 0.273146, 0.050579, 0.103022, 0.106258, 0.104377, 0.104091, 0.109069, 0.115091, 0.129249]"
O=C(O)c1c(C(F)(F)F)nc(=O)[nH]c1C(F)(F)F,"[-0.515654, 0.644352, -0.534136, -0.211835, 0.162143, 0.72955, -0.232003, -0.225136, -0.224177, -0.41292, 0.695027, -0.525876, -0.341182, 0.140979, 0.731249, -0.233719, -0.218893, -0.219207, 0.432796, 0.358642]"
OC(CNC(c1ccccc1)c1ccco1)C1CC1,"[-0.56811, 0.232591, -0.068727, -0.414791, 0.051039, 0.060199, -0.153662, -0.093937, -0.108784, -0.093314, -0.135045, 0.180538, -0.239049, -0.204943, 0.010591, -0.171633, -0.083818, -0.2358, -0.237417, 0.366937, 0.049126, 0.05263, 0.073136, 0.246364, 0.057675, 0.107965, 0.102678, 0.10235, 0.101691, 0.101833, 0.146822, 0.139169, 0.113157, 0.081381, 0.100272, 0.113715, 0.108859, 0.108313]"
N#Cc1cccc(F)c1S(=O)Cc1ccccc1,"[-0.413988, 0.256167, 0.057419, -0.11862, -0.044055, -0.192859, 0.305169, -0.130652, -0.193518, 0.581766, -0.578325, -0.301549, 0.107328, -0.144394, -0.092305, -0.100613, -0.091531, -0.149007, 0.134056, 0.126433, 0.155251, 0.132739, 0.147386, 0.117747, 0.107824, 0.105523, 0.106212, 0.110395]"
Fc1ccc(CNC(=O)c2nn3c(c2O)C(=O)N(C)CCC3)cc1,"[-0.168765, 0.297252, -0.231892, -0.121019, 0.047199, -0.009391, -0.393722, 0.524286, -0.552407, -0.119226, -0.304543, 0.170559, -0.15382, 0.224316, -0.447782, 0.47482, -0.531074, -0.158204, -0.218502, -0.028669, -0.17609, -0.048229, -0.107895, -0.229626, 0.14035, 0.111744, 0.094432, 0.082962, 0.301356, 0.386677, 0.106076, 0.099215, 0.119639, 0.074952, 0.094275, 0.105273, 0.095572, 0.093964, 0.095501, 0.11851, 0.141927]"
Cc1nc(-c2ccccc2C)c(N)c(N2CCOCC2)n1,"[-0.431041, 0.44788, -0.454863, 0.153073, -0.017367, -0.126929, -0.113659, -0.094907, -0.165029, 0.130482, -0.371557, 0.075771, -0.613194, 0.26629, -0.215932, -0.073846, 0.039855, -0.295379, 0.04129, -0.069244, -0.470081, 0.132168, 0.133573, 0.13286, 0.111017, 0.105949, 0.103669, 0.108122, 0.12064, 0.117461, 0.117442, 0.304768, 0.299626, 0.074026, 0.087787, 0.077395, 0.05039, 0.07846, 0.048625, 0.090514, 0.063896]"
CC1(CO)CCCC1NS(=O)(=O)c1cccc(Cl)c1C#N,"[-0.378886, 0.082559, 0.063974, -0.542013, -0.182231, -0.108982, -0.17455, 0.132737, -0.568737, 1.147342, -0.540441, -0.567429, -0.097005, -0.089944, -0.030029, -0.12965, 0.139888, -0.07385, -0.008221, 0.270347, -0.392209, 0.1145, 0.106171, 0.112459, 0.067841, 0.044605, 0.362609, 0.074504, 0.080256, 0.071459, 0.066946, 0.08136, 0.080293, 0.057516, 0.320204, 0.137077, 0.129601, 0.13993]"
O=C1Nc2c(Sc3ccc(Cl)cc3)cccc2C1=O,"[-0.458584, 0.470444, -0.4144, 0.196249, -0.040678, -0.09918, 0.058515, -0.118016, -0.144464, 0.153797, -0.140914, -0.144256, -0.114024, -0.060169, -0.127262, -0.029746, -0.140452, 0.335676, -0.381722, 0.327686, 0.125901, 0.13203, 0.132756, 0.113675, 0.121275, 0.119142, 0.12672]"
O=C1N(O)C(C)(C)C(O)=C1c1c(C)cc(C)cc1C,"[-0.500572, 0.443194, -0.124793, -0.414186, 0.200569, -0.391452, -0.411361, 0.24257, -0.419099, -0.217204, -0.026162, 0.129862, -0.376134, -0.249218, 0.168181, -0.370698, -0.249151, 0.130843, -0.372494, 0.373705, 0.128956, 0.131282, 0.122395, 0.117571, 0.124479, 0.136693, 0.406741, 0.118542, 0.117112, 0.113275, 0.10923, 0.115981, 0.115912, 0.114924, 0.109143, 0.115641, 0.111085, 0.124636]"
CCC(CC)(CCOc1ccc(F)cc1)C(=O)O,"[-0.330803, -0.121458, 0.001637, -0.11095, -0.330277, -0.205273, 0.067089, -0.247803, 0.243363, -0.184523, -0.210113, 0.267109, -0.174147, -0.207279, -0.217182, 0.646564, -0.552204, -0.545857, 0.101636, 0.107984, 0.108633, 0.081957, 0.075798, 0.079293, 0.076151, 0.106658, 0.103518, 0.10581, 0.09504, 0.090736, 0.061451, 0.060149, 0.134551, 0.140853, 0.140081, 0.123357, 0.418449]"
CN(Cc1ccco1)CC(C)(CN)c1ccccc1,"[-0.23357, -0.140467, -0.105299, 0.205768, -0.249572, -0.205161, 0.010522, -0.171562, -0.080823, 0.090978, -0.388872, 0.01525, -0.669085, 0.056197, -0.150821, -0.089307, -0.115638, -0.097499, -0.147097, 0.097126, 0.078745, 0.099382, 0.074252, 0.081883, 0.146788, 0.139185, 0.112808, 0.048855, 0.06673, 0.109795, 0.109959, 0.109314, 0.061235, 0.065689, 0.279102, 0.274601, 0.099479, 0.101432, 0.101377, 0.102013, 0.106309]"
O=C1OC(OCC)C2=C1C(O)CC1C2(C)CCCC1(C)C,"[-0.510802, 0.59083, -0.364367, 0.311437, -0.297857, 0.114459, -0.378849, 0.003847, -0.203946, 0.262643, -0.563809, -0.218183, -0.067621, 0.145322, -0.380038, -0.174551, -0.113986, -0.183904, 0.204692, -0.387608, -0.387515, 0.048341, 0.061406, 0.06865, 0.116573, 0.11986, 0.109363, 0.034241, 0.36819, 0.094347, 0.094808, 0.059844, 0.115493, 0.113875, 0.11131, 0.08144, 0.071968, 0.072326, 0.067029, 0.073307, 0.076987, 0.102673, 0.10678, 0.108876, 0.105485, 0.109857, 0.106778]"
Clc1ncnc2n(C3C4OCC5C(CCl)C3CC45)cnc12,"[-0.079443, 0.279517, -0.419415, 0.268865, -0.417963, 0.271743, -0.077511, 0.030943, 0.123565, -0.315091, 0.034417, -0.062454, -0.034513, -0.061895, -0.191978, -0.065371, -0.198708, -0.067649, 0.150813, -0.392825, 0.002353, 0.090043, 0.084977, 0.067587, 0.066064, 0.061975, 0.086757, 0.069305, 0.104241, 0.108817, 0.082768, 0.08888, 0.102151, 0.088057, 0.12098]"
Cc1ccc(C2Oc3c(N)c(C)cc(C)c3N(C)C2=O)cc1,"[-0.375353, 0.158048, -0.155971, -0.139868, 0.043702, 0.04566, -0.232436, 0.046586, 0.133366, -0.631758, 0.0466, -0.351559, -0.235816, 0.061735, -0.355594, -0.004247, -0.090555, -0.209029, 0.440997, -0.528354, -0.120279, -0.162915, 0.115999, 0.118099, 0.11688, 0.107735, 0.109812, 0.079572, 0.303929, 0.313561, 0.121436, 0.11282, 0.108335, 0.108193, 0.107246, 0.113432, 0.119202, 0.103735, 0.117919, 0.118818, 0.111254, 0.109061]"
O=C(OCC)C(=O)NC1=N/C(=C\c2cc3c(cc2)OCO3)C(=O)N1C,"[-0.486703, 0.477573, -0.245579, 0.119244, -0.365949, 0.445884, -0.45065, -0.423476, 0.477319, -0.506953, 0.062756, -0.122845, 0.09234, -0.246641, 0.153336, 0.171336, -0.201165, -0.113903, -0.246786, 0.225017, -0.251588, 0.444985, -0.504085, -0.176853, -0.190946, 0.075622, 0.075128, 0.121275, 0.11903, 0.121137, 0.336508, 0.117249, 0.14804, 0.140622, 0.108145, 0.07269, 0.077854, 0.116374, 0.117869, 0.116789]"
OC1(c2cc3ccccc3s2)CN2CCC1CC2,"[-0.572517, 0.278118, -0.042807, -0.221565, 0.064531, -0.135508, -0.115813, -0.097156, -0.138719, 0.012309, -0.007811, -0.107834, -0.23095, -0.026136, -0.175398, -0.050417, -0.172112, -0.023601, 0.382928, 0.136501, 0.111625, 0.104621, 0.103811, 0.118723, 0.075425, 0.099095, 0.068678, 0.06643, 0.07155, 0.076907, 0.065869, 0.073291, 0.075603, 0.069244, 0.063088]"
NCc1cn(CC2CCCN(C3N=CN=C4N=CN=C34)C2)nn1,"[-0.678111, 0.031347, 0.095352, -0.182865, 0.151621, -0.086718, -0.013942, -0.159495, -0.134148, -0.025837, -0.218814, 0.176542, -0.37106, 0.251485, -0.350441, 0.351456, -0.436112, 0.303143, -0.382716, 0.133498, -0.064111, -0.145192, -0.289575, 0.285222, 0.283473, 0.076181, 0.077238, 0.151109, 0.103319, 0.09709, 0.061436, 0.07272, 0.073897, 0.079799, 0.087414, 0.054457, 0.067736, 0.092354, 0.102915, 0.120963, 0.082486, 0.074883]"
CN=C(N)N1CCN(c2cccc(Cl)c2)CC1,"[-0.14782, -0.490614, 0.511232, -0.717642, -0.272413, -0.045498, -0.043616, -0.181114, 0.210536, -0.213785, -0.057759, -0.206952, 0.179568, -0.148594, -0.281332, -0.047077, -0.040306, 0.08221, 0.090274, 0.080714, 0.32681, 0.336075, 0.085211, 0.05725, 0.086899, 0.06093, 0.119097, 0.110505, 0.124743, 0.127028, 0.061666, 0.091068, 0.087504, 0.0652]"
C[C@@H]1OC[C@H]2[C@@H]3Cc4c(n(C)c5ccccc45)[C@H](C[C@H]2[C@@H]1CO)N3,"[-0.414922, 0.238666, -0.335787, 0.049634, -0.106979, 0.142933, -0.178261, -0.082541, 0.041868, -0.019537, -0.215034, 0.096564, -0.195357, -0.117293, -0.136761, -0.135262, -0.037189, 0.117503, -0.224596, 0.004931, -0.12385, 0.093034, -0.551585, -0.480047, 0.12028, 0.108533, 0.120187, 0.034049, 0.044907, 0.054185, 0.056809, 0.048814, 0.087638, 0.081744, 0.110431, 0.118983, 0.106373, 0.110307, 0.099821, 0.098186, 0.103409, 0.060315, 0.089324, 0.080878, 0.049135, 0.057281, 0.041829, 0.067814, 0.374007, 0.244628]"
CN1C(=O)c2sc(Cl)c(Cl)c2S1(=O)=O,"[-0.183674, -0.27702, 0.51158, -0.494303, -0.12558, 0.223019, -0.015105, 0.002941, 0.080886, -0.028806, -0.178449, 1.158385, -0.523245, -0.52413, 0.116824, 0.139589, 0.117088]"
CCC(NC(C)c1ccc(S(C)(=O)=O)c(F)c1)C(N)=O,"[-0.325687, -0.116756, 0.034954, -0.453701, 0.148909, -0.379888, 0.101198, -0.161607, -0.036384, -0.249806, 1.169718, -0.528985, -0.605864, -0.607805, 0.322729, -0.144053, -0.267103, 0.592186, -0.67896, -0.613464, 0.108258, 0.100009, 0.100447, 0.091829, 0.068067, 0.047542, 0.245884, 0.057102, 0.122836, 0.118237, 0.117223, 0.117111, 0.123401, 0.182039, 0.193548, 0.181198, 0.148556, 0.322995, 0.354084]"
OC1(C/C=C/c2ccccc2)N2C(=NCC2)c2c1cccc2,"[-0.567526, 0.404108, -0.254045, -0.065823, -0.161073, 0.105794, -0.149439, -0.097117, -0.109517, -0.095447, -0.148813, -0.31014, 0.309047, -0.471152, 0.009053, -0.026468, -0.021587, -0.014337, -0.106756, -0.084216, -0.098968, -0.096988, 0.382724, 0.108059, 0.110483, 0.091344, 0.111779, 0.106797, 0.103936, 0.102616, 0.103728, 0.103813, 0.079863, 0.074663, 0.067048, 0.06387, 0.106808, 0.107152, 0.109503, 0.117225]"
Cc1ccccc1C(O)(c1ccccc1C)C1CN2CCC1CC2,"[-0.359908, 0.13363, -0.172915, -0.103837, -0.111916, -0.130179, -0.022847, 0.264201, -0.526224, -0.059749, -0.131444, -0.120823, -0.105711, -0.168908, 0.119717, -0.373156, -0.108929, -0.054885, -0.270423, -0.019133, -0.181025, 0.011208, -0.184439, -0.02389, 0.118649, 0.102408, 0.111778, 0.108188, 0.103019, 0.105995, 0.097331, 0.376166, 0.106517, 0.108438, 0.105945, 0.108157, 0.119977, 0.117228, 0.121304, 0.063578, 0.0688, 0.066595, 0.06338, 0.062386, 0.062968, 0.075956, 0.04597, 0.074301, 0.075735, 0.068799, 0.062018]"
Cc1ccc(Br)c(C2COCCN2)c1F,"[-0.365893, 0.051961, -0.123004, -0.164, 0.07251, -0.089093, -0.102579, 0.104216, 0.003182, -0.29757, 0.031064, -0.019516, -0.468696, 0.194262, -0.138657, 0.130246, 0.127739, 0.12285, 0.130717, 0.128276, 0.064346, 0.057731, 0.059016, 0.052383, 0.077825, 0.058056, 0.082368, 0.220261]"
COc1ccccc1C1(C#N)SCC(N(C)C)CS1,"[-0.127797, -0.183327, 0.224853, -0.234112, -0.060139, -0.13192, -0.110847, -0.071719, 0.070655, 0.274144, -0.421331, -0.095077, -0.201672, 0.119957, -0.166036, -0.226187, -0.227184, -0.193524, -0.086636, 0.102286, 0.115535, 0.099521, 0.123302, 0.105531, 0.108991, 0.099295, 0.132852, 0.108633, 0.03858, 0.107948, 0.096473, 0.083452, 0.103602, 0.101112, 0.081778, 0.132258, 0.10675]"
CCNS(=O)(=O)c1cc(-c2c(C)noc2NC(C)=O)ccc1C,"[-0.35659, 0.088101, -0.560404, 1.170655, -0.567651, -0.590485, -0.164914, -0.124333, 0.107681, -0.250712, 0.248415, -0.380735, -0.311903, -0.088224, 0.337559, -0.44222, 0.666987, -0.48919, -0.555336, -0.115854, -0.147715, 0.174802, -0.39035, 0.110531, 0.107719, 0.117156, 0.052459, 0.073799, 0.31697, 0.119883, 0.142547, 0.137367, 0.140637, 0.325411, 0.162701, 0.162151, 0.151294, 0.113363, 0.121913, 0.133626, 0.12741, 0.125476]"
Cc1cnc2c(c1SCC#N)c(=O)n(C)c(=O)n2C,"[-0.379895, 0.074125, 0.08354, -0.372292, 0.316372, -0.213427, 0.043953, -0.023738, -0.195789, 0.328569, -0.464708, 0.493411, -0.506566, -0.181868, -0.203643, 0.569647, -0.554634, -0.140204, -0.20783, 0.127342, 0.123504, 0.121764, 0.099668, 0.172176, 0.162534, 0.126777, 0.117466, 0.122858, 0.130773, 0.114756, 0.115359]"
Cc1ccc(OCc2nc(C(C)(C)C(=O)O)cs2)cc1,"[-0.370052, 0.123859, -0.134186, -0.231649, 0.245023, -0.25211, 0.008138, 0.141302, -0.367534, 0.181445, 0.056874, -0.365131, -0.363342, 0.64223, -0.546913, -0.525875, -0.272951, 0.077712, -0.210406, -0.137115, 0.112691, 0.113839, 0.11386, 0.105536, 0.118234, 0.095049, 0.103198, 0.1205, 0.12755, 0.120825, 0.116679, 0.115787, 0.113249, 0.416959, 0.17382, 0.126431, 0.106475]"
[O-][N+](=O)c1ccc(Cn2nc(-c3ccccc3)cc2C(=O)NO)cc1,"[-0.395456, 0.583825, -0.394125, 0.047851, -0.105054, -0.12547, 0.110367, -0.107921, 0.178904, -0.326002, 0.146755, 0.0481, -0.127219, -0.093528, -0.099071, -0.096186, -0.132337, -0.279793, -0.030445, 0.463693, -0.517956, -0.235032, -0.38559, -0.127647, -0.109544, 0.131653, 0.130782, 0.113261, 0.118407, 0.106806, 0.107516, 0.10237, 0.106821, 0.107583, 0.153123, 0.296355, 0.378582, 0.123009, 0.132613]"
O=C1c2c(cc(O)cc2)OC1(O)Cc1ccc(O)cc1,"[-0.442175, 0.319062, -0.209489, 0.292003, -0.342086, 0.382041, -0.485376, -0.295618, -0.007098, -0.300553, 0.401959, -0.548206, -0.266538, 0.089634, -0.112631, -0.227542, 0.320399, -0.518386, -0.263791, -0.129636, 0.165914, 0.416585, 0.132339, 0.121951, 0.399608, 0.122942, 0.10969, 0.106113, 0.130183, 0.406078, 0.123969, 0.108653]"
CC(C)(C)OC(=O)Nc1c(Cl)cnc2c1OCCO2,"[-0.43503, 0.455572, -0.421962, -0.439079, -0.370948, 0.730689, -0.570485, -0.459885, 0.138853, 0.005143, -0.087761, 0.027548, -0.383507, 0.286968, 0.024453, -0.213261, 0.013553, 0.013067, -0.24483, 0.129654, 0.123313, 0.123, 0.121425, 0.121641, 0.122121, 0.123024, 0.129225, 0.128673, 0.326051, 0.107574, 0.101527, 0.084657, 0.085867, 0.10315]"
Cc1ccc(CN2CC3c4ccccc4C(N(C)C)C3C2)s1,"[-0.357354, 0.090596, -0.206382, -0.168893, 0.014924, -0.056677, -0.205031, -0.058682, -0.048186, 0.037307, -0.152028, -0.101076, -0.114419, -0.128899, 0.006733, 0.048191, -0.157007, -0.224265, -0.224749, -0.077484, -0.05787, -0.028908, 0.120525, 0.120109, 0.131008, 0.127804, 0.122253, 0.057492, 0.083325, 0.076975, 0.061701, 0.068456, 0.10755, 0.098892, 0.102134, 0.107088, 0.045135, 0.099108, 0.097067, 0.07747, 0.095323, 0.074626, 0.099565, 0.066764, 0.060472, 0.069316]"
C=CS(=O)(=O)c1ccc(C(F)(F)F)cc1C#N,"[-0.14308, -0.245586, 1.075791, -0.571963, -0.567693, -0.089054, -0.081639, -0.04667, -0.100594, 0.759565, -0.24386, -0.24706, -0.250093, -0.08387, 0.07206, 0.265657, -0.39365, 0.158105, 0.160374, 0.168165, 0.124071, 0.136039, 0.144986]"
O=C(C1CN(Cc2ccsc2)Cc2ccnn2C1)N1CCOCC1,"[-0.561878, 0.476025, -0.130226, -0.057766, -0.174533, -0.055991, 0.071498, -0.174329, -0.195133, 0.091241, -0.238301, -0.076836, 0.105452, -0.309796, -0.013975, -0.354353, 0.129246, -0.05944, -0.154512, -0.061773, 0.044251, -0.305255, 0.042347, -0.070469, 0.084495, 0.08323, 0.050544, 0.084864, 0.061261, 0.12712, 0.150659, 0.155526, 0.068433, 0.099715, 0.143905, 0.115271, 0.09054, 0.103768, 0.078431, 0.105017, 0.055443, 0.074987, 0.055632, 0.083458, 0.089448, 0.072758]"
CCC(Oc1ccccc1)c1nn2c(=O)c(C)nnc2s1,"[-0.320817, -0.140397, 0.157981, -0.263964, 0.272813, -0.24775, -0.060669, -0.142191, -0.069789, -0.217083, 0.136741, -0.225588, 0.0224, 0.410283, -0.483228, 0.147256, -0.385874, -0.177913, -0.296234, 0.212961, 0.084159, 0.115413, 0.107243, 0.101739, 0.096213, 0.092383, 0.083934, 0.124433, 0.107106, 0.105452, 0.107846, 0.132966, 0.137701, 0.135074, 0.139399]"
O=C1Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1O,"[-0.517037, 0.490403, -0.413671, 0.206519, -0.166614, -0.1256, 0.145052, -0.127427, -0.163378, -0.064344, 0.250083, -0.105518, -0.096695, -0.117322, -0.059009, -0.227102, 0.270361, -0.148335, -0.406825, 0.253498, -0.552273, 0.318963, 0.134957, 0.133535, 0.127636, 0.120974, 0.112176, 0.113217, 0.144592, 0.079361, 0.389821]"
Nc1cc(=O)[nH]c(=O)n1C1OC(CO)C(O)C1O,"[-0.63664, 0.477658, -0.542345, 0.604361, -0.59227, -0.496189, 0.670685, -0.574347, -0.307268, 0.260412, -0.338855, 0.08052, 0.055542, -0.544967, 0.153408, -0.592809, 0.110086, -0.564227, 0.33622, 0.359786, 0.172891, 0.358304, 0.062825, 0.060549, 0.054613, 0.080321, 0.369872, 0.071362, 0.386673, 0.0729, 0.390929]"
Cc1cnoc1C1CNCCN1Cc1ccccc1,"[-0.335056, -0.020808, -0.036228, -0.25258, -0.050479, 0.111846, 0.036148, -0.044008, -0.418429, -0.009479, -0.063383, -0.20283, -0.08692, 0.077353, -0.147837, -0.090678, -0.104645, -0.092379, -0.141324, 0.117015, 0.122576, 0.120141, 0.141687, 0.074441, 0.066927, 0.062718, 0.217815, 0.068826, 0.074933, 0.052888, 0.071093, 0.082937, 0.076538, 0.105376, 0.104322, 0.104002, 0.104935, 0.102545]"
OC[C@H](O)[C@]12N[C@H](Cc3ccccc31)c1ccccc12,"[-0.546018, 0.05895, 0.165602, -0.559463, 0.138194, -0.499211, 0.122954, -0.210955, 0.075097, -0.154859, -0.108179, -0.111949, -0.130454, 0.01077, 0.011336, -0.145481, -0.104224, -0.104172, -0.131806, -0.0166, 0.373031, 0.055317, 0.049736, 0.058009, 0.384199, 0.250817, 0.069735, 0.09498, 0.092217, 0.10705, 0.099531, 0.102012, 0.097984, 0.109057, 0.097979, 0.098354, 0.100461]"
CCn1c(SC)nnc1-c1nnc(SC)n1CC,"[-0.355906, 0.033595, -0.04929, 0.176595, -0.025654, -0.335987, -0.303476, -0.254527, 0.158028, 0.161926, -0.252754, -0.304668, 0.183437, -0.025688, -0.337314, -0.066397, 0.037736, -0.354194, 0.111546, 0.124466, 0.109198, 0.086873, 0.079229, 0.141499, 0.142139, 0.161584, 0.14343, 0.142964, 0.160516, 0.07984, 0.086951, 0.123362, 0.109079, 0.111861]"
CC(C)C[C@H](NC(=O)[C@@H]1CCN1)C(=O)NCC(N)=O,"[-0.365982, 0.136164, -0.372774, -0.213516, 0.062064, -0.431078, 0.515868, -0.565099, 0.052671, -0.196188, 0.017789, -0.464979, 0.517892, -0.56787, -0.391251, -0.119971, 0.624461, -0.708132, -0.573953, 0.096725, 0.106549, 0.109611, 0.045793, 0.098739, 0.108506, 0.106846, 0.091902, 0.075986, 0.079083, 0.289894, 0.068135, 0.093245, 0.08802, 0.064539, 0.05838, 0.233365, 0.3081, 0.095993, 0.107692, 0.353133, 0.363648]"
COC(=O)CSc1c(-c2ccccc2)c2ccccc2[nH]c1=O,"[-0.119822, -0.255735, 0.624677, -0.535659, -0.314897, -0.017782, -0.152848, 0.062461, 0.057185, -0.134157, -0.084192, -0.100097, -0.090171, -0.135018, -0.047946, -0.101068, -0.124945, -0.06206, -0.212301, 0.228256, -0.37998, 0.525464, -0.56455, 0.097352, 0.110147, 0.104606, 0.151561, 0.159031, 0.099812, 0.106513, 0.105394, 0.107839, 0.113373, 0.104886, 0.109067, 0.111553, 0.127816, 0.326236]"
COc1cccc(CC(C)C(=O)O)c1Br,"[-0.128081, -0.204427, 0.221665, -0.236033, -0.066328, -0.183672, 0.091741, -0.185323, -0.055123, -0.34659, 0.675528, -0.563958, -0.568924, -0.054649, -0.095955, 0.11552, 0.099797, 0.097592, 0.123683, 0.110315, 0.115181, 0.088394, 0.097749, 0.084669, 0.112011, 0.116208, 0.112547, 0.426463]"
Br/C=C1/OC(=O)C(c2ccccc2)CC1,"[-0.081509, -0.263692, 0.27417, -0.270549, 0.602537, -0.499855, -0.156563, 0.08628, -0.1395, -0.090201, -0.107411, -0.093949, -0.154955, -0.12928, -0.214252, 0.165796, 0.120936, 0.107689, 0.105743, 0.104721, 0.10464, 0.109276, 0.093765, 0.103061, 0.113374, 0.109729]"
O=C(Nc1nccn1CC1CC1)c1ccc2c(c1)OCCCO2,"[-0.536273, 0.552842, -0.468203, 0.403264, -0.496712, -0.042774, -0.132653, -0.051241, -0.027249, -0.029916, -0.234976, -0.239475, -0.069389, -0.103971, -0.194255, 0.16991, 0.140594, -0.20634, -0.272737, 0.071679, -0.21039, 0.072697, -0.240149, 0.324, 0.116703, 0.125793, 0.092726, 0.087976, 0.083509, 0.113607, 0.112087, 0.115518, 0.112785, 0.116928, 0.132095, 0.141007, 0.073164, 0.055551, 0.094172, 0.103115, 0.06897, 0.076011]"
O=C(C1CCC1)N1CCC2=c3ccccc3=NC2C1c1ccccn1,"[-0.508079, 0.485361, -0.089349, -0.145307, -0.127394, -0.154284, -0.218261, -0.029445, -0.191054, 0.058108, -0.056788, -0.110052, -0.113561, -0.058952, -0.171608, 0.243208, -0.460708, 0.046545, 0.040753, 0.224239, -0.137808, -0.05075, -0.156868, 0.087016, -0.387094, 0.083452, 0.081718, 0.07624, 0.072164, 0.077003, 0.077403, 0.083704, 0.086965, 0.087447, 0.103999, 0.103201, 0.105932, 0.108785, 0.108837, 0.12224, 0.105638, 0.083269, 0.113562, 0.10997, 0.111209, 0.079392]"
CSc1cc(C(F)(F)F)nc(-c2ccncc2)n1,"[-0.348144, -0.016233, 0.249526, -0.220919, 0.098092, 0.739606, -0.245452, -0.23306, -0.245863, -0.380813, 0.386947, 0.038681, -0.157124, 0.093012, -0.337508, 0.094041, -0.152005, -0.388918, 0.143422, 0.161646, 0.141475, 0.155127, 0.119619, 0.091423, 0.089359, 0.124065]"
O=C1NC(=O)CC(C[C@@H](O)[C@@H]2[C@@H](O)[C@@H](C)C[C@@H](C)C2)C1,"[-0.552585, 0.612439, -0.480239, 0.614782, -0.553364, -0.315171, 0.068573, -0.220678, 0.228685, -0.589111, -0.108079, 0.193799, -0.546512, 0.000403, -0.355777, -0.187958, 0.083093, -0.364692, -0.187442, -0.312811, 0.333826, 0.129751, 0.125924, 0.070612, 0.093437, 0.081116, 0.019332, 0.362503, 0.074598, 0.022729, 0.389882, 0.047469, 0.104088, 0.106772, 0.093805, 0.074634, 0.078397, 0.044417, 0.104267, 0.09975, 0.102517, 0.073747, 0.079887, 0.129662, 0.129524]"
Clc1c(Cl)ccc2c1OC(C1=NCCN1)C2,"[-0.072717, -0.023967, 0.101051, -0.109067, -0.182436, -0.11399, 0.013399, 0.16193, -0.253586, 0.145073, 0.324001, -0.481555, 0.003096, 0.005679, -0.431299, -0.209859, 0.130187, 0.125618, 0.084055, 0.075547, 0.075462, 0.067614, 0.061691, 0.283415, 0.111957, 0.108702]"
O=C(O)CC(C(=O)O)=C(c1ccccc1)c1ccccc1,"[-0.551039, 0.701711, -0.559495, -0.298071, -0.093658, 0.647339, -0.558106, -0.526302, 0.042572, 0.063189, -0.144673, -0.091701, -0.107084, -0.089526, -0.128195, 0.056317, -0.140571, -0.099067, -0.106633, -0.102787, -0.102688, 0.419351, 0.136643, 0.143813, 0.422088, 0.111131, 0.10578, 0.104529, 0.106999, 0.114668, 0.105144, 0.104874, 0.102749, 0.104214, 0.106485]"
COC(=O)Cn1c(=O)c2c3c(sc2n(C(C)C)c1=O)CCC3,"[-0.125493, -0.256072, 0.597376, -0.512435, -0.164831, -0.236228, 0.518786, -0.516247, -0.234691, 0.053715, -0.047653, 0.036359, 0.126597, -0.184098, 0.222669, -0.394865, -0.393763, 0.581431, -0.556423, -0.138756, -0.10721, -0.146981, 0.112053, 0.103765, 0.104025, 0.137172, 0.138128, 0.074768, 0.123079, 0.128741, 0.107402, 0.124743, 0.103818, 0.129889, 0.083571, 0.083301, 0.075297, 0.076192, 0.086397, 0.086473]"
Cc1ccc(-c2nc3n(C)c4ccccc4n3c2CCC(N)=O)cc1,"[-0.373361, 0.152393, -0.165426, -0.140527, 0.052383, 0.067295, -0.524845, 0.343157, -0.098045, -0.205967, 0.085308, -0.180024, -0.109708, -0.108837, -0.16849, 0.100975, -0.109211, 0.041932, -0.141751, -0.267557, 0.645926, -0.712286, -0.588756, -0.121114, -0.163901, 0.115918, 0.115274, 0.116103, 0.106213, 0.10521, 0.10659, 0.127573, 0.115753, 0.121555, 0.106846, 0.108218, 0.122571, 0.096106, 0.096388, 0.108229, 0.117152, 0.34281, 0.348602, 0.106323, 0.107003]"
O=C(Oc1cc(OCC(CC)CC)ccc1)NC,"[-0.605063, 0.71418, -0.300857, 0.298232, -0.334272, 0.288743, -0.246502, 0.029484, -0.003683, -0.111939, -0.323539, -0.110061, -0.330542, -0.275274, -0.040614, -0.253183, -0.425099, -0.151824, 0.151806, 0.060353, 0.064919, 0.061024, 0.06877, 0.066299, 0.098606, 0.095136, 0.099038, 0.068653, 0.069769, 0.100904, 0.097173, 0.100938, 0.119301, 0.109321, 0.133097, 0.317873, 0.090135, 0.102334, 0.106365]"
Cn1cccc1C(c1cccs1)N1CCCNCC1,"[-0.217702, 0.036047, -0.121629, -0.21851, -0.257186, 0.064239, 0.04326, -0.015239, -0.155852, -0.115501, -0.197395, 0.049617, -0.204163, -0.020212, -0.174353, 0.021731, -0.43766, -0.00902, -0.061163, 0.098708, 0.124525, 0.107839, 0.112483, 0.122984, 0.125404, 0.06833, 0.123389, 0.121782, 0.147971, 0.060746, 0.038083, 0.077917, 0.076551, 0.053687, 0.059123, 0.23421, 0.053466, 0.047509, 0.077024, 0.058961]"
O=C(Nc1nn2c(-c3cccs3)nnc2s1)c1cccc(F)c1,"[-0.474759, 0.554821, -0.402241, 0.308348, -0.306034, 0.070429, 0.205479, -0.056905, -0.129167, -0.11158, -0.184854, 0.080489, -0.275983, -0.282288, 0.146581, 0.065525, -0.021072, -0.140712, -0.042264, -0.216513, 0.312489, -0.157898, -0.23402, 0.341362, 0.13422, 0.129665, 0.154465, 0.116906, 0.114616, 0.147861, 0.153035]"
s1c(C2NC(=O)NC(c3ccccc3)=C2[N+]([O-])=O)ccc1,"[0.061775, -0.052145, 0.137273, -0.460755, 0.685343, -0.603303, -0.406185, 0.236905, 0.021997, -0.1217, -0.080873, -0.096027, -0.082012, -0.125049, -0.155217, 0.58914, -0.420529, -0.412598, -0.158766, -0.113142, -0.182346, 0.093818, 0.336522, 0.340245, 0.116996, 0.10799, 0.107415, 0.109244, 0.108521, 0.135726, 0.12839, 0.153347]"
Cn1c(=O)c2cc(Br)n(C)c2n(C)c1=O,"[-0.199563, -0.189587, 0.501286, -0.540399, -0.224285, -0.232571, 0.0902, -0.072621, -0.01618, -0.218158, 0.216935, -0.132746, -0.207203, 0.566466, -0.577811, 0.112301, 0.125137, 0.112177, 0.16177, 0.121174, 0.12326, 0.121263, 0.136229, 0.111163, 0.111762]"
Clc1ccc(COCN=c2n[n+]([O-])c3c(n2O)cccc3)cc1,"[-0.123926, 0.146518, -0.154959, -0.120675, 0.037629, 0.025842, -0.299002, 0.198612, -0.50468, 0.39487, -0.372764, 0.482964, -0.40989, -0.020405, 0.134364, 0.039146, -0.386689, -0.17044, -0.035618, -0.109235, -0.102491, -0.106406, -0.156664, 0.129115, 0.116692, 0.078497, 0.082482, 0.062742, 0.070407, 0.329971, 0.129038, 0.114685, 0.119936, 0.131811, 0.116273, 0.132251]"
O=C(NO)CCCCC1(C)C(=O)c2c(cccc2)C1,"[-0.539524, 0.565739, -0.289041, -0.397924, -0.270451, -0.104114, -0.119976, -0.17045, 0.081837, -0.366531, 0.401615, -0.47025, -0.103404, 0.112946, -0.157701, -0.062184, -0.112627, -0.07387, -0.237712, 0.284213, 0.365842, 0.115418, 0.113383, 0.078535, 0.076433, 0.072041, 0.068476, 0.080447, 0.077859, 0.109772, 0.112968, 0.113667, 0.115247, 0.102312, 0.107947, 0.110123, 0.102931, 0.106004]"
Cc1ccc(NC(=O)CN(C)C2(CCO)CCOCC2)c(C)c1,"[-0.37415, 0.159241, -0.162256, -0.164544, 0.138395, -0.44354, 0.55838, -0.553201, -0.183611, -0.184397, -0.221725, 0.229787, -0.263064, 0.132304, -0.559641, -0.243121, 0.080007, -0.305087, 0.083509, -0.251961, 0.09207, -0.365269, -0.224963, 0.11847, 0.117454, 0.118592, 0.112377, 0.119474, 0.320268, 0.110083, 0.076198, 0.079752, 0.106752, 0.104009, 0.092709, 0.090593, 0.057904, 0.035721, 0.327764, 0.095796, 0.087027, 0.062143, 0.043686, 0.040406, 0.064688, 0.086486, 0.088213, 0.120573, 0.122388, 0.115849, 0.111464]"
O=C1N[C@@H]2C(=CC3=c4ccccc4=NC3)CCN2c2ccccc21,"[-0.590177, 0.548376, -0.470091, 0.216117, 0.068458, -0.211664, 0.078874, -0.039058, -0.116256, -0.10231, -0.062454, -0.17206, 0.233757, -0.428995, -0.070167, -0.17698, -0.007481, -0.21897, 0.180033, -0.195284, -0.061939, -0.129271, -0.072172, -0.147987, 0.313936, 0.036555, 0.113429, 0.107158, 0.10891, 0.1101, 0.121869, 0.116602, 0.122576, 0.105978, 0.103313, 0.070475, 0.068897, 0.119316, 0.106128, 0.108142, 0.114316]"
CC1(C)c2ccc([N+](=O)[O-])cc2-c2[nH]c3c(C(=O)O)cccc3c21,"[-0.374215, 0.189701, -0.377123, 0.048415, -0.122169, -0.116311, 0.050215, 0.586527, -0.400023, -0.401987, -0.157183, 0.011513, 0.117214, -0.305446, 0.175956, -0.188179, 0.650729, -0.538416, -0.537159, -0.109441, -0.122089, -0.094613, -0.016032, -0.128731, 0.113964, 0.118113, 0.116161, 0.114951, 0.11637, 0.118749, 0.126163, 0.129985, 0.136873, 0.33117, 0.410373, 0.104405, 0.111257, 0.110313]"
CCc1nc2nc(N3CCCC3)nn2c(Cl)c1C,"[-0.318423, -0.143899, 0.261406, -0.458934, 0.444106, -0.567305, 0.43003, -0.165531, -0.015607, -0.1382, -0.14382, -0.014796, -0.441445, 0.060194, 0.17671, -0.04025, -0.063136, -0.35379, 0.110055, 0.108033, 0.104287, 0.087519, 0.097235, 0.064111, 0.085095, 0.076594, 0.077294, 0.078284, 0.078462, 0.063927, 0.087855, 0.129835, 0.121523, 0.122581]"
O=C(NOC(C(=O)OC)(C)C)Nc1ccccc1,"[-0.528974, 0.645194, -0.325407, -0.191895, 0.243069, 0.539738, -0.506096, -0.242931, -0.128559, -0.421536, -0.420124, -0.470952, 0.253424, -0.197465, -0.079781, -0.131586, -0.078218, -0.21704, 0.289031, 0.110465, 0.106064, 0.102919, 0.130318, 0.125968, 0.135414, 0.120544, 0.136744, 0.131163, 0.310334, 0.129575, 0.106197, 0.10268, 0.102117, 0.119607]"
O=C1N(c2ccc(N(C(=O)C)C)cc2)C(=C)C(C)=C1C#N,"[-0.482173, 0.493901, -0.220568, 0.18866, -0.150558, -0.156619, 0.166796, -0.176878, 0.578248, -0.573889, -0.476419, -0.211742, -0.161985, -0.160183, 0.16254, -0.3629, 0.157398, -0.377085, -0.167163, 0.318561, -0.430654, 0.130537, 0.125312, 0.138342, 0.150223, 0.150225, 0.113513, 0.117563, 0.102986, 0.126011, 0.123582, 0.161492, 0.165081, 0.149099, 0.141449, 0.147298]"
ON=C(N)c1c(N2CCC(Cc3ccccc3)CC2)cccc1,"[-0.398391, -0.33274, 0.363902, -0.669368, -0.0956, 0.159362, -0.195999, -0.013073, -0.191562, 0.047044, -0.209778, 0.115576, -0.152626, -0.097471, -0.117834, -0.097016, -0.161201, -0.177114, -0.015655, -0.194783, -0.074073, -0.135349, -0.107162, 0.38082, 0.327261, 0.330856, 0.065014, 0.073606, 0.079175, 0.070751, 0.046923, 0.082815, 0.084328, 0.106384, 0.101667, 0.101589, 0.100795, 0.104218, 0.074224, 0.079638, 0.065382, 0.054717, 0.109639, 0.101285, 0.103506, 0.10632]"
Cc1cc(Cl)c(C)c(C(=O)CN2CCNCC2)c1O,"[-0.367787, 0.039475, -0.204609, 0.067304, -0.132577, 0.099065, -0.374552, -0.185012, 0.485773, -0.459614, -0.175793, -0.159009, -0.056163, -0.005291, -0.443231, -0.007326, -0.054628, 0.225713, -0.479418, 0.119467, 0.136419, 0.118433, 0.130507, 0.119514, 0.127974, 0.115587, 0.088201, 0.101255, 0.06655, 0.050823, 0.069245, 0.046251, 0.253582, 0.043652, 0.069636, 0.050784, 0.079653, 0.400151]"
O=C1NC(=NN=C[C@H](O)[C@H](O)[C@@H](O)CO)N/C1=C/c1ccccc1,"[-0.491064, 0.524285, -0.455157, 0.495921, -0.42406, -0.177182, 0.044856, 0.150132, -0.561573, 0.105249, -0.565899, 0.159473, -0.571819, 0.050843, -0.529957, -0.405017, 0.077982, -0.179888, 0.098569, -0.147578, -0.097858, -0.100799, -0.094471, -0.118479, 0.358736, 0.098139, 0.070167, 0.362423, 0.039165, 0.336658, 0.045244, 0.378716, 0.075942, 0.068391, 0.3877, 0.330371, 0.133447, 0.109698, 0.104837, 0.104688, 0.105038, 0.104132]"
S(=O)(=O)(c1sc2c(cc(C)cc2)c1)c1n[nH]c(=O)cc1,"[1.040576, -0.55745, -0.547566, -0.187555, 0.065279, 0.014756, 0.065083, -0.193531, 0.155391, -0.377178, -0.139867, -0.127953, -0.123054, -0.01441, -0.131817, -0.172058, 0.522569, -0.557477, -0.199989, -0.046106, 0.123274, 0.121103, 0.12146, 0.12029, 0.119363, 0.123197, 0.152604, 0.321504, 0.161506, 0.148058]"
CCOC(=O)c1sc2c(F)cc(F)cc2c1C(F)(F)F,"[-0.363211, 0.12697, -0.280023, 0.569241, -0.490772, -0.113123, 0.130818, -0.137064, 0.303055, -0.136065, -0.342826, 0.336885, -0.151511, -0.292878, 0.120098, -0.167334, 0.786577, -0.246324, -0.246452, -0.239212, 0.1167, 0.11666, 0.118832, 0.069851, 0.069653, 0.184672, 0.156781]"
CCOC(=O)c1ncc(C(F)(F)F)cc1Cl,"[-0.36185, 0.122816, -0.28239, 0.55346, -0.495504, 0.072694, -0.287628, 0.101333, -0.150312, 0.769047, -0.243404, -0.248292, -0.24828, -0.084834, 0.093615, -0.062454, 0.118391, 0.115296, 0.119221, 0.074819, 0.06918, 0.107863, 0.147212]"
Cc1ccc(Cl)c(-c2noc(C3CCCNC3)n2)c1F,"[-0.362013, 0.045901, -0.100724, -0.179457, 0.141822, -0.095267, -0.155298, 0.313958, -0.270684, -0.095751, 0.398644, -0.094959, -0.13407, -0.154495, 0.014771, -0.435679, -0.000111, -0.481789, 0.226545, -0.128067, 0.126108, 0.125766, 0.124654, 0.119366, 0.13628, 0.0956, 0.085118, 0.080377, 0.068564, 0.078125, 0.063297, 0.056155, 0.239361, 0.073518, 0.074435]"
CC(C)CN1CC[C@H]2[C@H](CC1)S(=O)(=O)CCN2S(C)(=O)=O,"[-0.363702, 0.105762, -0.366181, -0.080123, -0.194339, -0.020937, -0.217713, 0.144369, -0.179939, -0.164018, -0.020448, 1.110595, -0.617175, -0.619321, -0.319113, 0.014606, -0.368802, 1.230108, -0.536957, -0.59802, -0.596498, 0.105385, 0.101335, 0.101227, 0.046353, 0.100406, 0.098371, 0.100946, 0.057973, 0.063748, 0.056772, 0.076906, 0.08986, 0.108372, 0.059938, 0.121915, 0.105187, 0.077838, 0.050669, 0.07083, 0.145281, 0.157489, 0.108948, 0.080387, 0.19189, 0.186755, 0.193068]"
O=c1[nH]c(O)c(CCCCO)c(=O)n1C1CCCCC1,"[-0.581393, 0.658751, -0.493588, 0.464014, -0.45866, -0.296388, -0.09311, -0.11968, -0.18455, 0.126321, -0.578915, 0.500965, -0.540836, -0.293878, 0.15519, -0.18399, -0.109478, -0.12827, -0.114648, -0.186382, 0.342262, 0.413038, 0.077605, 0.079486, 0.072076, 0.06954, 0.073597, 0.078318, 0.05976, 0.032575, 0.376563, 0.06878, 0.08142, 0.07442, 0.06912, 0.065756, 0.066181, 0.065895, 0.062217, 0.065797, 0.08421, 0.07991]"
N#CC1(C#N)C(c2ccco2)NC23CCCCC2C1(C#N)C(=O)N3,"[-0.351736, 0.255633, 0.033168, 0.257665, -0.360644, 0.063819, 0.142893, -0.206179, -0.202934, 0.043542, -0.157749, -0.493609, 0.363118, -0.211699, -0.116107, -0.117021, -0.141774, -0.101108, -0.05636, 0.278098, -0.386986, 0.525988, -0.50661, -0.495344, 0.086365, 0.151155, 0.152055, 0.119369, 0.280679, 0.103873, 0.10424, 0.07581, 0.081385, 0.078063, 0.074801, 0.084105, 0.095293, 0.101726, 0.35302]"
CC1CCC(N)(c2n[nH]c(-c3cccs3)n2)CC1,"[-0.365655, 0.078275, -0.143577, -0.210224, 0.250801, -0.733539, 0.27037, -0.323777, -0.164408, 0.296819, -0.077705, -0.142962, -0.114621, -0.188197, 0.113914, -0.461654, -0.180692, -0.154078, 0.097381, 0.101881, 0.099151, 0.045738, 0.067065, 0.069669, 0.076408, 0.076245, 0.286355, 0.287635, 0.31846, 0.129884, 0.129422, 0.160916, 0.083394, 0.083286, 0.067695, 0.070324]"
o1c2c([n+](C)c3c(c2NCCCO)cccc3)c2c1cccc2,"[-0.168432, 0.042189, 0.086954, 0.038689, -0.225865, 0.149697, -0.063082, 0.185377, -0.282716, 0.024304, -0.21211, 0.126696, -0.559859, -0.097183, -0.08531, -0.042669, -0.176013, -0.083173, 0.232968, -0.192344, -0.043949, -0.107078, -0.094044, 0.131365, 0.136834, 0.133421, 0.30519, 0.080584, 0.083311, 0.094882, 0.088703, 0.043437, 0.068821, 0.380757, 0.111494, 0.124632, 0.12605, 0.126001, 0.151886, 0.120876, 0.122245, 0.116462]"
Cc1cccc(NC(=O)C2CC2(Cl)Cl)c1C(=O)N1CCCC1,"[-0.379341, 0.161656, -0.17267, -0.066717, -0.191798, 0.215628, -0.450364, 0.577116, -0.544527, -0.217195, -0.279023, 0.232522, -0.079436, -0.131391, -0.187293, 0.475644, -0.559468, -0.172623, -0.013771, -0.14252, -0.136933, -0.022456, 0.119693, 0.128338, 0.121749, 0.114778, 0.108733, 0.122281, 0.322413, 0.14728, 0.16011, 0.157376, 0.066838, 0.08629, 0.084905, 0.075145, 0.071786, 0.079308, 0.060992, 0.056945]"
NCc1sc2nccn2c1-c1ccc(Br)s1,"[-0.637336, 0.052784, -0.070042, 0.017549, 0.212959, -0.439221, -0.022079, -0.144777, -0.010395, 0.082995, -0.02127, -0.135856, -0.167165, 0.001131, -0.061406, 0.083976, 0.287536, 0.286148, 0.062858, 0.081783, 0.120791, 0.136317, 0.139993, 0.142729]"
NCCc1nnc(CCS(=O)(=O)c2cccs2)o1,"[-0.695488, 0.084695, -0.2497, 0.392553, -0.323134, -0.318985, 0.384188, -0.201959, -0.297141, 1.097793, -0.571774, -0.592709, -0.224289, -0.075956, -0.11498, -0.14909, 0.160232, -0.242168, 0.287604, 0.289452, 0.041453, 0.068762, 0.121035, 0.124527, 0.13586, 0.120488, 0.161921, 0.141847, 0.142878, 0.138964, 0.163119]"
NC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1,"[-0.715351, 0.286501, 0.060787, -0.117687, -0.112084, 0.759508, -0.242787, -0.252307, -0.252465, -0.089585, -0.116615, 0.762478, -0.252798, -0.253413, -0.242786, -0.097914, -0.30538, -0.267705, 0.299885, 0.295112, 0.11954, 0.129208, 0.119952, 0.117587, 0.123485, 0.12348, 0.121354]"
CSc1nc(NC2OC(CO)C(O)C(O)C2O)c(N)c(=O)n1C,"[-0.331734, -0.043099, 0.291594, -0.486559, 0.344138, -0.415585, 0.258298, -0.323871, 0.095155, 0.077467, -0.564032, 0.109823, -0.542244, 0.120274, -0.549102, 0.091048, -0.535288, -0.088866, -0.633608, 0.413429, -0.570619, -0.089287, -0.217352, 0.138829, 0.138115, 0.158016, 0.301814, 0.047219, 0.057681, 0.073662, 0.048095, 0.356072, 0.054951, 0.390833, 0.07143, 0.381597, 0.051268, 0.371728, 0.29288, 0.29222, 0.136277, 0.11288, 0.114454]"
O=S(=O)(Cc1ccccc1)NN=Cc1cccc[n+]1[O-],"[-0.576575, 1.164893, -0.560506, -0.357488, 0.118001, -0.141655, -0.088898, -0.097355, -0.092371, -0.142648, -0.42931, -0.19833, 0.081228, 0.063642, -0.116886, -0.096713, -0.096239, -0.066979, 0.343106, -0.511276, 0.151282, 0.157146, 0.116279, 0.104528, 0.106382, 0.108255, 0.113832, 0.310183, 0.110705, 0.124661, 0.123884, 0.135353, 0.13987]"
BrC1C(=O)c2c(ccc(Cl)c2)OCC1,"[-0.178783, -0.033513, 0.432067, -0.434008, -0.135101, 0.247137, -0.182701, -0.119057, 0.130312, -0.136794, -0.152082, -0.244272, 0.070773, -0.204667, 0.130517, 0.139361, 0.132017, 0.141926, 0.073137, 0.089433, 0.116899, 0.117398]"
Cc1cc(C)cc(N2CCC(C(=O)Nc3nccs3)=C2O)c1,"[-0.372919, 0.189276, -0.265741, 0.187855, -0.370318, -0.291087, 0.202051, -0.137164, -0.005381, -0.125798, -0.36002, 0.521384, -0.567621, -0.395653, 0.324762, -0.447899, 0.042768, -0.265938, 0.048328, 0.429951, -0.449106, -0.280507, 0.119444, 0.116973, 0.118853, 0.110741, 0.117058, 0.117268, 0.117998, 0.114674, 0.081617, 0.084604, 0.086431, 0.085862, 0.322502, 0.110146, 0.159901, 0.396902, 0.127803]"
CS(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nn1,"[-0.516053, 1.13938, -0.609086, -0.595958, -0.030321, -0.045865, -0.187833, 0.357047, -0.380522, 0.237045, -0.17075, -0.061223, -0.105506, -0.107044, 0.761652, -0.245433, -0.254448, -0.253677, -0.183764, -0.268198, -0.136459, 0.19371, 0.183509, 0.171177, 0.144244, 0.142356, 0.315481, 0.127629, 0.120057, 0.11998, 0.138874]"
S1C(NC(c2ccc(F)cc2)C)=NC(=O)C1(C1(O)CCC1)C,"[-0.12312, 0.394768, -0.350343, 0.17645, 0.013798, -0.105381, -0.225087, 0.302223, -0.164696, -0.225709, -0.10568, -0.390939, -0.587632, 0.539836, -0.499896, -0.015496, 0.323549, -0.584447, -0.237808, -0.118803, -0.220824, -0.364239, 0.312535, 0.062353, 0.115738, 0.14427, 0.144667, 0.119266, 0.126021, 0.115071, 0.122051, 0.384647, 0.104063, 0.09292, 0.075995, 0.0776, 0.106141, 0.0885, 0.125652, 0.129391, 0.122597]"
CCc1nc(C)c(Br)c(C(=O)O)c1C,"[-0.320142, -0.140918, 0.210733, -0.376667, 0.268184, -0.404873, -0.027443, -0.085996, -0.109464, 0.672088, -0.556023, -0.547134, 0.058395, -0.370237, 0.105023, 0.100816, 0.096505, 0.094755, 0.096758, 0.131871, 0.131161, 0.134108, 0.446662, 0.129582, 0.128966, 0.133289]"
O=C1CCn2c(CNc3ccc(Br)cc3)ccc21,"[-0.498567, 0.428629, -0.278991, -0.004817, -0.032972, 0.117966, -0.038596, -0.406405, 0.229212, -0.192134, -0.120874, 0.079849, -0.156844, -0.118745, -0.1952, -0.252704, -0.17368, -0.031748, 0.1291, 0.126223, 0.085474, 0.071587, 0.093844, 0.096565, 0.279962, 0.118865, 0.123252, 0.122763, 0.125789, 0.136282, 0.136911]"
CCC(C)n1c(=O)n(CC)c(=O)c2c1nc(N)n2C,"[-0.322587, -0.138095, 0.194323, -0.393796, -0.210568, 0.574625, -0.560844, -0.24168, 0.045951, -0.352253, 0.46774, -0.55389, -0.203508, 0.273695, -0.572804, 0.489603, -0.682345, -0.018903, -0.210206, 0.098363, 0.099564, 0.102681, 0.077956, 0.085788, 0.062858, 0.115166, 0.122933, 0.116885, 0.078686, 0.081422, 0.114342, 0.110995, 0.110562, 0.346, 0.334996, 0.13667, 0.110515, 0.10916]"
O1c2c(cccc2)OCC1(C1=NCCN1)C1=CCCC1,"[-0.271052, 0.147639, 0.140184, -0.196358, -0.113349, -0.115493, -0.197162, -0.222468, -0.022971, 0.15601, 0.320022, -0.483528, 0.005726, 0.005595, -0.412471, 0.002174, -0.145057, -0.115869, -0.106775, -0.157074, 0.133376, 0.104269, 0.104325, 0.133349, 0.099271, 0.090917, 0.072712, 0.073254, 0.062646, 0.065903, 0.287818, 0.111839, 0.073378, 0.074195, 0.068996, 0.068542, 0.081731, 0.075758]"
COc1c(O)cc2c(c1O)C1OC(CO)CC(O)C1OC2=O,"[-0.124894, -0.194949, 0.017166, 0.232595, -0.473923, -0.259908, -0.092571, -0.090472, 0.205249, -0.442913, 0.121803, -0.29807, 0.173095, 0.075594, -0.557508, -0.266234, 0.198784, -0.555444, 0.049325, -0.306668, 0.587554, -0.532261, 0.100821, 0.098148, 0.099225, 0.415282, 0.137965, 0.38297, 0.058879, 0.048088, 0.062208, 0.048413, 0.372112, 0.103934, 0.108979, 0.045837, 0.376422, 0.075366]"
CCCC1(CC(=O)NC2CCOC2=O)OCCO1,"[-0.326815, -0.057618, -0.257373, 0.473284, -0.409545, 0.602908, -0.552387, -0.452141, 0.061529, -0.218348, 0.071533, -0.285883, 0.55506, -0.525442, -0.349016, 0.039225, 0.038057, -0.331496, 0.096282, 0.096688, 0.098763, 0.06655, 0.062219, 0.094185, 0.101539, 0.142805, 0.129672, 0.308943, 0.110144, 0.106893, 0.101929, 0.072548, 0.077187, 0.059328, 0.067981, 0.070162, 0.060651]"
Brc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,"[-0.008804, 0.275273, -0.390261, -0.055387, 0.521115, -0.539071, -0.381997, 0.27911, -0.45071, 0.264706, -0.160349, 0.245278, -0.33617, 0.100001, 0.055862, -0.536236, 0.146224, -0.560771, 0.117022, -0.540566, 0.343811, 0.099985, 0.067365, 0.064861, 0.042492, 0.081599, 0.371075, 0.064968, 0.386068, 0.061201, 0.372306]"
CC(C)Oc1ncc(OC2CC2)cc1I,"[-0.400475, 0.299996, -0.397561, -0.285283, 0.359296, -0.372626, -0.002555, 0.198451, -0.249343, 0.161686, -0.269456, -0.264844, -0.199658, -0.07305, -0.066261, 0.112017, 0.120232, 0.121212, 0.037242, 0.116174, 0.116914, 0.118763, 0.109489, 0.071281, 0.122943, 0.130961, 0.119909, 0.132934, 0.13161]"
CCn1c(=O)nc(N)c2c(-c3ccc(OC)cc3)csc12,"[-0.351719, 0.041047, -0.165602, 0.638747, -0.600974, -0.616774, 0.497205, -0.618623, -0.222315, 0.062815, 0.031066, -0.108173, -0.242041, 0.263426, -0.213773, -0.133325, -0.210627, -0.116172, -0.260659, 0.056672, 0.138426, 0.120198, 0.100807, 0.119084, 0.071424, 0.094023, 0.351098, 0.315574, 0.116855, 0.124361, 0.097232, 0.112024, 0.097154, 0.131407, 0.117786, 0.162345]"
O=C1O[C@@](OC)(CCC)c2c1c(C)c(O)c(O)c2,"[-0.51107, 0.593761, -0.352761, 0.410125, -0.289829, -0.120862, -0.255873, -0.05557, -0.328704, -0.038423, -0.187372, 0.100168, -0.357557, 0.13245, -0.459974, 0.216135, -0.488701, -0.248936, 0.10868, 0.082523, 0.085542, 0.107156, 0.093348, 0.074909, 0.067494, 0.097206, 0.099593, 0.099263, 0.128027, 0.124296, 0.125129, 0.403424, 0.414653, 0.131752]"
CCS(=O)(=O)N1CCC2(CN(c3cnn(C)c3)C(=O)CN2C)C1,"[-0.305385, -0.255888, 1.149123, -0.586376, -0.61407, -0.324526, 0.004749, -0.215051, 0.185253, -0.120017, -0.147794, 0.082413, -0.10065, -0.373266, 0.237346, -0.253713, -0.19153, 0.497569, -0.591599, -0.172035, -0.215209, -0.230612, -0.094322, 0.11347, 0.117793, 0.134081, 0.152307, 0.153854, 0.090091, 0.077739, 0.104171, 0.106576, 0.086161, 0.101998, 0.137024, 0.120163, 0.129542, 0.13521, 0.146084, 0.124239, 0.109581, 0.087513, 0.110093, 0.109138, 0.095509, 0.093252]"
COc1cc(OC)c(C(C(=O)O)N(C)C)c(OC)c1,"[-0.128238, -0.206223, 0.319962, -0.418189, 0.270606, -0.179807, -0.125652, -0.21468, -0.033316, 0.651304, -0.585947, -0.530563, -0.136441, -0.226292, -0.225437, 0.262266, -0.19249, -0.128393, -0.407707, 0.09814, 0.098472, 0.108528, 0.122714, 0.109963, 0.102415, 0.099863, 0.10334, 0.416882, 0.075391, 0.096955, 0.098148, 0.09689, 0.093067, 0.068811, 0.101065, 0.108323, 0.098038, 0.138232]"
CC(C)c1ocnc1CN1CCOCC1CC(=O)c1ccccc1,"[-0.356544, 0.078812, -0.360473, 0.131633, -0.197064, 0.197015, -0.433915, 0.072255, -0.062275, -0.204137, -0.073079, 0.041172, -0.283129, 0.006682, 0.089685, -0.318125, 0.472061, -0.475605, -0.049141, -0.094375, -0.103392, -0.071976, -0.09878, -0.091854, 0.10446, 0.11351, 0.109189, 0.072028, 0.092309, 0.105617, 0.108318, 0.116652, 0.079584, 0.080991, 0.081622, 0.06535, 0.07425, 0.044291, 0.053259, 0.074756, 0.042646, 0.112962, 0.115155, 0.097254, 0.110919, 0.107005, 0.110782, 0.111645]"
CCN(CC)CC[C@H]1COC(c2ccccc2)(c2ccccc2)[C@@H]1O,"[-0.353363, 0.022459, -0.20117, 0.018026, -0.352733, -0.030435, -0.180901, -0.070354, 0.038731, -0.312309, 0.147603, 0.028716, -0.125894, -0.093335, -0.110485, -0.087751, -0.138116, 0.024582, -0.12865, -0.099337, -0.108669, -0.100224, -0.126194, 0.164699, -0.548665, 0.100405, 0.10509, 0.102673, 0.033128, 0.062854, 0.032832, 0.064439, 0.098655, 0.107242, 0.105131, 0.064306, 0.042713, 0.074984, 0.076512, 0.07754, 0.062725, 0.055253, 0.104157, 0.101822, 0.101389, 0.099785, 0.09844, 0.104629, 0.102266, 0.099504, 0.101036, 0.107298, 0.063342, 0.373617]"
CN1CCN(S(=O)(=O)c2cccc(C#N)c2)C(c2ccccc2)C1,"[-0.228693, -0.173664, -0.039241, -0.025074, -0.325658, 1.106231, -0.564645, -0.558551, -0.095547, -0.053832, -0.071542, -0.085763, 0.063124, 0.276294, -0.43266, -0.089004, 0.072545, 0.047201, -0.13825, -0.087162, -0.105339, -0.085441, -0.147298, -0.076982, 0.100298, 0.097062, 0.072771, 0.071177, 0.062037, 0.094127, 0.072137, 0.125509, 0.124937, 0.132629, 0.132861, 0.069126, 0.090237, 0.099193, 0.103129, 0.102044, 0.1074, 0.0944, 0.067878]"
CC(=O)C(C)n1c(S(=O)(=O)CC(N)=O)nc2ccccc12,"[-0.482932, 0.516248, -0.452837, 0.052887, -0.374517, -0.054342, 0.088244, 1.097695, -0.564503, -0.577077, -0.439505, 0.672392, -0.702185, -0.578995, -0.427409, 0.155969, -0.155527, -0.10892, -0.089264, -0.164004, 0.097159, 0.145713, 0.159357, 0.161174, 0.079467, 0.132688, 0.131626, 0.121145, 0.191078, 0.189773, 0.346548, 0.366932, 0.128849, 0.108796, 0.110695, 0.117581]"
Brc1nc([N+]([O-])=O)nn1Cc1ccc(Cl)cc1,"[0.016215, 0.250163, -0.442377, 0.289734, 0.566157, -0.334794, -0.337882, -0.324213, 0.122193, -0.085029, 0.051185, -0.114368, -0.145217, 0.156805, -0.133234, -0.150415, -0.12699, 0.129516, 0.110102, 0.124083, 0.130916, 0.131971, 0.115482]"
COc1ccc2c(c1)cc(I)n2CC#N,"[-0.127539, -0.2185, 0.24296, -0.208337, -0.166171, 0.08743, 0.069436, -0.288317, -0.279072, 0.066693, -0.030627, -0.067581, -0.054666, 0.294888, -0.429689, 0.093308, 0.10812, 0.093643, 0.130908, 0.11897, 0.129381, 0.155545, 0.14889, 0.130328]"
CC(C)(C)N1CC(C(=O)c2ccccc2)C1c1ccccc1,"[-0.399385, 0.348742, -0.404923, -0.420998, -0.286721, -0.051776, -0.165117, 0.447192, -0.485105, -0.053583, -0.096311, -0.102568, -0.075742, -0.098666, -0.100616, 0.072773, 0.056517, -0.12776, -0.101776, -0.107866, -0.101631, -0.143993, 0.104231, 0.117015, 0.109787, 0.106318, 0.113861, 0.114765, 0.111077, 0.105585, 0.116013, 0.076717, 0.069767, 0.104132, 0.110833, 0.115818, 0.114966, 0.112991, 0.112989, 0.042032, 0.108168, 0.108499, 0.10574, 0.107442, 0.110568]"
O=C1COC(c2ccccc2)N1Cc1ccccc1,"[-0.556686, 0.488512, -0.067516, -0.301454, 0.246869, 0.007057, -0.119223, -0.092183, -0.099236, -0.089525, -0.137142, -0.22378, -0.041911, 0.072078, -0.151936, -0.09135, -0.104417, -0.090798, -0.139254, 0.097925, 0.108045, 0.042918, 0.109621, 0.106728, 0.10488, 0.101895, 0.104602, 0.103299, 0.082354, 0.102534, 0.104714, 0.105025, 0.106341, 0.111016]"
Cc1nn(CC(N)(C#N)c2ccccc2)c(C)c1Br,"[-0.375361, 0.212592, -0.363452, 0.093378, -0.109415, 0.229721, -0.700072, 0.230473, -0.43051, 0.015958, -0.120935, -0.095708, -0.089913, -0.076869, -0.123524, 0.142502, -0.380214, -0.153726, -0.0795, 0.124735, 0.125844, 0.137154, 0.112313, 0.117179, 0.312342, 0.317097, 0.10749, 0.107919, 0.105928, 0.107639, 0.112802, 0.11781, 0.134055, 0.134266]"
O=C(NC1CCC12CCN(Cc1ccsc1)CC2)c1cnccn1,"[-0.555084, 0.488137, -0.408636, 0.125211, -0.190951, -0.1934, 0.116195, -0.195341, -0.023267, -0.185794, -0.062629, 0.080482, -0.155026, -0.194519, 0.074518, -0.263915, -0.016773, -0.191732, 0.072713, 0.055335, -0.281182, 0.054272, 0.052045, -0.285556, 0.282771, 0.066858, 0.089974, 0.084069, 0.078915, 0.082289, 0.086573, 0.080153, 0.043863, 0.053074, 0.080095, 0.056455, 0.120565, 0.150495, 0.155696, 0.065259, 0.037976, 0.078475, 0.073754, 0.110197, 0.105311, 0.102077]"
COC1=C[C@@]23CCN(C)[C@@H](Cc4cc(OC)c(OC)cc42)C3=CC1=O,"[-0.131646, -0.182176, 0.119348, -0.267657, 0.102205, -0.187849, -0.027225, -0.196704, -0.230721, 0.069678, -0.22024, 0.071871, -0.246797, 0.148121, -0.229308, -0.131749, 0.139287, -0.231635, -0.133335, -0.233081, 0.009451, 0.091189, -0.28839, 0.405832, -0.480018, 0.096372, 0.112367, 0.096274, 0.113502, 0.091737, 0.098364, 0.080314, 0.047324, 0.104241, 0.078007, 0.102943, 0.064296, 0.096655, 0.102949, 0.134795, 0.104257, 0.090806, 0.090307, 0.093628, 0.091771, 0.104889, 0.127939, 0.137812]"
O=S1(=O)c2cc(F)ccc2-c2ccc(F)cc21,"[-0.5567, 1.068752, -0.556452, -0.103208, -0.195654, 0.308505, -0.156249, -0.206367, -0.083281, 0.026029, 0.025511, -0.080768, -0.207122, 0.310062, -0.156671, -0.197872, -0.10087, 0.157356, 0.150672, 0.124469, 0.120629, 0.151324, 0.157903]"
CC(C)=NN=C(c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2,"[-0.423683, 0.397962, -0.428256, -0.327094, -0.225214, 0.175686, 0.050443, -0.089322, -0.071668, -0.116009, 0.057272, 0.588716, -0.398021, -0.394355, -0.142367, 0.004784, -0.074489, -0.265165, 0.052192, -0.269769, 0.05096, -0.266587, 0.054642, -0.074085, -0.082028, 0.134289, 0.126598, 0.13453, 0.132762, 0.135934, 0.140994, 0.115932, 0.120425, 0.131625, 0.134929, 0.07567, 0.078599, 0.07801, 0.072098, 0.072371, 0.078452, 0.073594, 0.077771, 0.072921, 0.080665, 0.069387, 0.077895]"
c1nc(SCCC2OCCO2)cc(N2CCCCC2)n1,"[0.28009, -0.448831, 0.26429, -0.111443, -0.119062, -0.235955, 0.368109, -0.334156, 0.035323, 0.035442, -0.344782, -0.368482, 0.371652, -0.138469, -0.015626, -0.145763, -0.119378, -0.149446, -0.010753, -0.481855, 0.075757, 0.101925, 0.100035, 0.101346, 0.103943, 0.035533, 0.058353, 0.077297, 0.062849, 0.069082, 0.138232, 0.082411, 0.064737, 0.083401, 0.079182, 0.066858, 0.068336, 0.077087, 0.084985, 0.063052, 0.074692]"
O=C1CC2C(O)CCCN2C(n2cnc3ccccc3c2=O)C1,"[-0.49707, 0.541445, -0.308928, 0.083593, 0.226842, -0.560351, -0.208175, -0.130598, -0.028893, -0.26669, 0.218051, -0.194735, 0.22379, -0.438248, 0.233174, -0.167713, -0.06109, -0.105912, -0.077137, -0.132107, 0.489375, -0.535955, -0.332972, 0.127088, 0.124576, 0.040798, 0.023389, 0.375605, 0.084407, 0.08496, 0.076588, 0.075115, 0.074676, 0.0517, 0.058988, 0.095627, 0.126042, 0.110946, 0.112624, 0.115326, 0.135059, 0.13679]"
O=C(NC(OCCF)(C(F)(F)F)C(F)(F)F)c1ccccc1,"[-0.504988, 0.541822, -0.468548, 0.077882, -0.26163, 5.7e-05, 0.091236, -0.196912, 0.682659, -0.224683, -0.210351, -0.221649, 0.702911, -0.213713, -0.237518, -0.20413, -0.048067, -0.091588, -0.090665, -0.078666, -0.092342, -0.111175, 0.299131, 0.077846, 0.078637, 0.067864, 0.070875, 0.118755, 0.112137, 0.109583, 0.111886, 0.113344]"
CC(C)(C)OC(=O)n1nc(COC2CCCCO2)c2cccnc12,"[-0.439731, 0.454493, -0.441899, -0.422401, -0.341648, 0.696958, -0.522809, -0.078659, -0.291878, 0.146485, 0.023592, -0.33068, 0.36151, -0.226435, -0.1079, -0.167935, 0.092472, -0.34156, -0.105633, -0.033128, -0.178266, 0.111642, -0.366598, 0.267966, 0.128742, 0.132364, 0.126652, 0.126272, 0.130287, 0.130002, 0.12425, 0.12414, 0.122905, 0.08372, 0.086235, 0.020829, 0.088367, 0.093483, 0.076456, 0.071702, 0.066462, 0.084029, 0.059559, 0.034298, 0.118133, 0.123831, 0.089324]"
CNC(CO)c1ccc(C(Cl)(Cl)Cl)cc1,"[-0.174192, -0.407684, 0.079427, 0.080757, -0.541838, 0.065232, -0.118254, -0.10052, -0.024861, 0.309497, -0.112372, -0.133871, -0.133749, -0.102749, -0.134219, 0.091747, 0.068549, 0.090986, 0.23959, 0.047178, 0.056725, 0.044868, 0.369715, 0.108163, 0.10959, 0.110379, 0.111906]"
CC1(C)CC1(C(=O)O)c1ccc(Br)cc1,"[-0.390256, 0.236024, -0.380361, -0.306033, -0.104482, 0.659553, -0.556842, -0.544187, 0.072081, -0.122282, -0.141666, 0.113688, -0.147543, -0.140097, -0.106487, 0.120043, 0.115673, 0.11364, 0.112454, 0.119262, 0.113441, 0.129388, 0.133028, 0.415915, 0.116769, 0.12394, 0.125338, 0.119996]"
[O-]N(c1cc2c(cc1)-c1c(cccc1)C2)C(=O)OC,"[-0.704421, -0.016306, 0.14999, -0.258135, 0.083989, -0.058286, -0.137146, -0.214418, 0.025405, 0.059666, -0.162306, -0.142078, -0.116503, -0.16577, -0.213146, 0.644822, -0.578532, -0.27748, -0.115453, 0.113209, 0.096177, 0.103762, 0.100537, 0.090572, 0.092165, 0.099594, 0.105728, 0.106628, 0.092232, 0.094094, 0.101411]"
O=C(CCc1ncc(C(F)(F)F)cc1Cl)N1CCOCC1,"[-0.552545, 0.517748, -0.25678, -0.180197, 0.221652, -0.333604, 0.098319, -0.166436, 0.772404, -0.253847, -0.241723, -0.254292, -0.092948, 0.060763, -0.074408, -0.17986, -0.069086, 0.048239, -0.304419, 0.0413, -0.062952, 0.123975, 0.092929, 0.097451, 0.10998, 0.101173, 0.139887, 0.105724, 0.074632, 0.05517, 0.069198, 0.052716, 0.082734, 0.074255, 0.082848]"
COC(=O)C1(OC)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1,"[-0.127974, -0.214221, 0.500618, -0.502244, 0.318689, -0.285525, -0.126527, -0.321295, 0.214038, -0.557472, 0.01789, -0.458258, 0.634071, -0.477665, -0.615902, 0.09929, 0.14389, -0.542579, 0.152711, -0.562391, 0.043618, -0.549859, -0.318866, 0.108728, 0.114279, 0.105987, 0.091779, 0.092663, 0.111546, 0.130615, 0.116777, 0.037991, 0.372917, 0.08966, 0.31481, 0.148518, 0.152155, 0.143335, 0.061642, 0.051782, 0.383568, 0.056387, 0.376433, 0.051333, 0.047304, 0.375753]"
O=C(C1CCCO1)N1CCCC1(c1ccccc1)C(F)(F)F,"[-0.512105, 0.432677, 0.091528, -0.182876, -0.149653, 0.067854, -0.30358, -0.217951, -0.010008, -0.12558, -0.186673, 0.03617, 0.040913, -0.136517, -0.088979, -0.101618, -0.092402, -0.117492, 0.714387, -0.254655, -0.237559, -0.234692, 0.0679, 0.084001, 0.091975, 0.083282, 0.082436, 0.062307, 0.049697, 0.070627, 0.072099, 0.094994, 0.086554, 0.106084, 0.102494, 0.10522, 0.106448, 0.105306, 0.105846, 0.091544]"
CN(C)CCOC(=O)C1CC2=C(CCCC2(C)C)CC1C(=O)O,"[-0.229437, -0.139133, -0.227591, -0.059411, 0.048035, -0.269752, 0.586081, -0.549293, -0.117252, -0.186001, -0.02541, 0.031668, -0.156022, -0.121958, -0.177525, 0.198358, -0.388023, -0.379217, -0.173411, -0.118345, 0.669386, -0.543384, -0.551112, 0.101464, 0.099846, 0.074304, 0.074593, 0.095919, 0.099431, 0.083784, 0.05702, 0.072497, 0.070768, 0.107098, 0.089151, 0.085757, 0.074641, 0.071772, 0.071373, 0.066435, 0.072243, 0.072643, 0.106674, 0.110299, 0.103631, 0.106298, 0.110005, 0.105334, 0.089895, 0.089081, 0.099881, 0.416914]"
C[C@@H]1CCC=C(C[C@@H](N)C(=O)O)c2c1o[nH]c2=O,"[-0.358445, 0.012307, -0.144687, -0.111348, -0.162626, 0.089707, -0.229597, 0.075606, -0.697002, 0.652839, -0.553261, -0.559506, -0.230517, 0.214936, -0.117744, -0.292337, 0.491492, -0.53071, 0.115094, 0.115077, 0.111744, 0.084396, 0.080917, 0.081394, 0.080715, 0.079359, 0.091521, 0.102738, 0.096447, 0.080636, 0.291321, 0.298367, 0.427156, 0.314008]"
CC(CN)n1cc(I)cn1,"[-0.387023, 0.12303, 0.01006, -0.667499, 0.147329, -0.113234, -0.074437, -0.070324, -0.044376, -0.318665, 0.117528, 0.11773, 0.12072, 0.078657, 0.072139, 0.045852, 0.282019, 0.285812, 0.139656, 0.135023]"
CNCC(=O)c1nc2cc(Br)ccc2o1,"[-0.181469, -0.366143, -0.117755, 0.386568, -0.401092, 0.272331, -0.380825, 0.145466, -0.180526, 0.107625, -0.12402, -0.119202, -0.1582, 0.185858, -0.200329, 0.07029, 0.095203, 0.098802, 0.239245, 0.103418, 0.09528, 0.152212, 0.131324, 0.14594]"
C=Cc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2,"[-0.300671, -0.061408, 0.020136, -0.163154, 0.137548, -0.134797, -0.17603, -0.00803, 0.182383, -0.206313, 0.002027, 0.706364, -0.230799, -0.239756, -0.235204, -0.143636, 0.641324, -0.551635, -0.541246, -0.043413, 0.138839, 0.138066, 0.106293, 0.130036, 0.142129, 0.124069, 0.428289, 0.138588]"
N#Cc1ccc(-c2csc(C(C#N)C(=O)C3CC=CC3)n2)cc1,"[-0.450013, 0.274292, 0.044849, -0.099764, -0.113448, 0.066941, 0.174693, -0.246939, 0.111865, 0.174204, -0.174706, 0.302811, -0.422951, 0.459281, -0.418344, -0.081312, -0.133788, -0.115012, -0.123514, -0.132709, -0.367487, -0.12081, -0.100355, 0.125857, 0.119518, 0.172186, 0.169675, 0.084217, 0.086801, 0.08885, 0.108874, 0.114179, 0.092013, 0.087435, 0.117629, 0.124984]"
CCC(CC)(CN)Cc1ncc(C)c(OC)c1C,"[-0.332533, -0.122302, 0.103067, -0.126432, -0.321855, 0.016392, -0.684054, -0.250125, 0.208268, -0.375734, 0.02611, 0.00951, -0.358158, 0.157486, -0.236439, -0.1264, -0.028508, -0.356214, 0.097134, 0.102508, 0.100849, 0.073053, 0.062853, 0.063074, 0.064266, 0.099304, 0.09962, 0.103396, 0.062194, 0.055978, 0.279945, 0.275571, 0.085335, 0.086521, 0.085283, 0.118598, 0.121689, 0.117853, 0.105922, 0.090721, 0.091061, 0.118452, 0.115239, 0.121503]"
CCC(=O)Nc1cc(Cl)c(N)c(Br)c1Cl,"[-0.30883, -0.207204, 0.587484, -0.554891, -0.412799, 0.187215, -0.241779, 0.055767, -0.094585, 0.197285, -0.630614, -0.04906, -0.061917, 0.010002, -0.068635, 0.105238, 0.107776, 0.107854, 0.117007, 0.117553, 0.284728, 0.121753, 0.314541, 0.316112]"
NC(=O)C1CCN(Cc2ccccc2)CC1c1ccccc1,"[-0.697273, 0.614331, -0.598234, -0.127141, -0.152255, -0.025581, -0.180754, -0.085919, 0.07553, -0.147918, -0.097244, -0.110242, -0.096453, -0.143663, -0.05041, -0.039108, 0.074214, -0.157283, -0.093654, -0.118874, -0.097263, -0.144092, 0.331212, 0.346869, 0.08042, 0.083908, 0.08956, 0.058285, 0.045729, 0.073995, 0.074511, 0.103518, 0.102997, 0.10355, 0.102804, 0.103858, 0.072498, 0.047481, 0.070193, 0.107062, 0.099618, 0.102549, 0.102149, 0.096519]"
[O-][N+](=O)N=C(NN=Cc1oc(-c2cc([N+]([O-])=O)ccc2)cc1)N,"[-0.431374, 0.754511, -0.471939, -0.570939, 0.595275, -0.26269, -0.149801, -0.021106, 0.179702, -0.187682, 0.186125, 0.037769, -0.147097, 0.055759, 0.584577, -0.389046, -0.3872, -0.120277, -0.071085, -0.096579, -0.216341, -0.201819, -0.636521, 0.301995, 0.124421, 0.135232, 0.132509, 0.122275, 0.122364, 0.161998, 0.152678, 0.351846, 0.36246]"
c1nc2ccc(C(C3CCC3)N3CCCNCC3)cc2o1,"[0.240215, -0.420374, 0.115026, -0.138849, -0.160237, 0.077816, 0.039743, -0.012828, -0.173066, -0.125766, -0.164585, -0.21628, -0.01916, -0.176721, 0.010264, -0.443419, 0.009998, -0.070429, -0.2213, 0.179586, -0.197068, 0.122949, 0.124889, 0.105885, 0.041318, 0.064023, 0.074909, 0.073688, 0.068446, 0.069583, 0.073941, 0.077309, 0.045123, 0.067891, 0.074353, 0.069321, 0.047398, 0.05902, 0.230801, 0.077066, 0.051777, 0.047101, 0.067071, 0.133572]"
CC(C)(C)C(Nc1cccnc1)n1nnc2ccccc12,"[-0.392805, 0.212512, -0.386111, -0.380242, 0.164626, -0.425534, 0.194476, -0.152367, -0.127335, 0.051467, -0.32582, -0.020175, -0.001245, -0.082537, -0.279531, 0.107688, -0.132823, -0.110295, -0.073695, -0.170332, 0.074767, 0.121011, 0.10847, 0.115637, 0.110292, 0.112908, 0.124996, 0.115648, 0.111763, 0.108047, 0.067025, 0.271801, 0.126775, 0.119112, 0.083993, 0.090007, 0.128504, 0.110247, 0.10683, 0.122245]"
COC(=O)C(C#N)c1cn(C(=O)OC)c2ccccc12,"[-0.121958, -0.25173, 0.596141, -0.494178, -0.140637, 0.30996, -0.436662, -0.030068, -0.053093, -0.141694, 0.673779, -0.555307, -0.243168, -0.126589, 0.141589, -0.179843, -0.091443, -0.113065, -0.131221, -0.022857, 0.10887, 0.110723, 0.117064, 0.151249, 0.140458, 0.111311, 0.11645, 0.111541, 0.1198, 0.107172, 0.106762, 0.110643]"
O=c1nc2n(C)nc(/C(=C/c3ccccc3)C)nc-2c(=O)n1C,"[-0.537605, 0.646104, -0.569592, 0.264777, 0.21325, -0.257271, -0.26674, 0.282365, 0.058588, -0.171238, 0.11653, -0.142749, -0.09139, -0.109889, -0.092263, -0.151601, -0.359711, -0.275334, 0.074106, 0.468361, -0.49162, -0.202653, -0.205626, 0.138321, 0.145577, 0.140209, 0.109433, 0.108424, 0.10262, 0.104835, 0.10446, 0.111338, 0.123585, 0.121332, 0.126206, 0.117787, 0.12415, 0.122926]"
O=S1(=O)c2cccc3cccc(c23)N1CC1(CO)COC1,"[-0.546948, 1.143974, -0.551439, -0.130202, -0.059445, -0.092219, -0.105203, 0.100565, -0.196925, -0.061962, -0.207673, 0.167348, -0.044807, -0.28445, -0.040176, 0.018331, 0.057781, -0.536137, 0.009404, -0.311954, -0.005173, 0.124552, 0.118027, 0.117045, 0.115159, 0.112195, 0.118737, 0.093472, 0.089133, 0.054869, 0.073633, 0.375574, 0.071871, 0.063344, 0.080266, 0.069433]"
COC(=O)C1CC(=O)OC1c1ccccc1OC,"[-0.130467, -0.247714, 0.593361, -0.520073, -0.14841, -0.307085, 0.62679, -0.539985, -0.302211, 0.159433, -0.079551, -0.108471, -0.136459, -0.06877, -0.236126, 0.219459, -0.199697, -0.129455, 0.107162, 0.106544, 0.112232, 0.122674, 0.145403, 0.144865, 0.079293, 0.10323, 0.106227, 0.104996, 0.116999, 0.097576, 0.096054, 0.112176]"
Cn1c(O)c(-c2nc3ccccc3c(=O)[nH]2)c(=O)c2ccccc12,"[-0.222302, -0.082372, 0.436203, -0.450788, -0.363522, 0.444259, -0.481871, 0.238659, -0.176309, -0.065552, -0.119535, -0.078364, -0.143979, 0.547885, -0.575067, -0.416947, 0.398031, -0.525915, -0.108805, -0.070001, -0.115019, -0.060929, -0.193767, 0.159832, 0.13722, 0.127315, 0.118188, 0.405862, 0.12139, 0.106089, 0.109509, 0.113026, 0.330069, 0.116734, 0.113226, 0.112891, 0.114656]"
O=P(O)(O)C(Nc1ncc[nH]1)P(=O)(O)O,"[-0.788194, 1.366114, -0.676682, -0.683858, -0.376153, -0.438238, 0.433054, -0.507862, -0.057264, -0.073208, -0.296659, 1.371973, -0.800879, -0.67863, -0.674213, 0.469439, 0.45882, 0.141475, 0.288949, 0.120177, 0.134073, 0.334115, 0.471718, 0.461934]"
CC(C)C(c1ccccc1S(N)(=O)=O)C(C)O,"[-0.369866, 0.113247, -0.369886, -0.145376, 0.103317, -0.134126, -0.067809, -0.099595, -0.09097, -0.159943, 1.240347, -0.778537, -0.598394, -0.606757, 0.280987, -0.419794, -0.561142, 0.105911, 0.104596, 0.110865, 0.049609, 0.116891, 0.106466, 0.099852, 0.074011, 0.106965, 0.109748, 0.113366, 0.104285, 0.35544, 0.361352, 0.049326, 0.119849, 0.113964, 0.110343, 0.351458]"
CN(C)CCOc1ccc(C#N)c(C(=O)O)c1F,"[-0.23178, -0.138884, -0.226319, -0.072992, 0.035124, -0.202566, 0.178611, -0.19914, -0.085352, 0.035307, 0.27106, -0.429245, -0.207564, 0.667892, -0.488302, -0.534181, 0.176802, -0.114155, 0.10144, 0.102672, 0.075051, 0.102128, 0.09975, 0.073014, 0.079877, 0.081779, 0.072171, 0.07227, 0.140547, 0.137898, 0.427089]"
C[C@H]1[C@@H]2Cc3ccc(N(C)C=O)cc3[C@@]1(C)CCN2CC1CC1,"[-0.356577, -0.015018, 0.084518, -0.232051, 0.058474, -0.130996, -0.202551, 0.155664, -0.105153, -0.211408, 0.362934, -0.526344, -0.223035, 0.020302, 0.131404, -0.381788, -0.198772, -0.020277, -0.214339, -0.045244, -0.0232, -0.247244, -0.239851, 0.09947, 0.105239, 0.100777, 0.059293, 0.046267, 0.087676, 0.091137, 0.110013, 0.115664, 0.107097, 0.121382, 0.114852, 0.060039, 0.108605, 0.108184, 0.109577, 0.113159, 0.086608, 0.085448, 0.06745, 0.038382, 0.044404, 0.073393, 0.075264, 0.108977, 0.105574, 0.107175, 0.109447]"
FC(F)(F)c1nn(-c2ncccc2NO)c(C(F)(F)F)c1,"[-0.249257, 0.761071, -0.24246, -0.241655, -0.036595, -0.222534, 0.111246, 0.176235, -0.341313, 0.078228, -0.109877, -0.131692, 0.099675, -0.170559, -0.382083, -0.097001, 0.760603, -0.251377, -0.239657, -0.232279, -0.187512, 0.097812, 0.128526, 0.136871, 0.267229, 0.349103, 0.169249]"
CC(C(=O)O)C1=NC2CCCN=C2N1CC(O)CN,"[-0.331466, -0.147563, 0.684266, -0.546564, -0.540346, 0.333464, -0.488207, 0.086897, -0.14686, -0.144976, 0.022051, -0.460859, 0.298611, -0.198179, -0.076868, 0.216728, -0.576799, -0.019563, -0.681385, 0.121144, 0.11428, 0.121484, 0.123278, 0.42718, 0.087728, 0.082632, 0.080257, 0.076135, 0.071773, 0.059588, 0.066286, 0.101928, 0.093783, 0.023709, 0.373561, 0.047228, 0.080604, 0.286388, 0.278651]"
CC(C)N(C1CCC1)S(=O)(=O)C=Cc1ccccc1,"[-0.389105, 0.227314, -0.387263, -0.375306, 0.149335, -0.183674, -0.124658, -0.196099, 1.150166, -0.59471, -0.58584, -0.309787, -0.019373, 0.088979, -0.132128, -0.091264, -0.092528, -0.089709, -0.137562, 0.108805, 0.115473, 0.120374, 0.058393, 0.112318, 0.106584, 0.109966, 0.038854, 0.082793, 0.090616, 0.073922, 0.074541, 0.084897, 0.084916, 0.159096, 0.122874, 0.113175, 0.108768, 0.105682, 0.106973, 0.114194]"
COc1ccc2[nH]c(=S)n3c2c1CN(CC=C(C)C)[C@H](C)C3,"[-0.127521, -0.201054, 0.199155, -0.238638, -0.165341, 0.126342, -0.333998, 0.355107, -0.62067, -0.077156, 0.061671, -0.094009, -0.047023, -0.227002, -0.027373, -0.242613, 0.194017, -0.376295, -0.378848, 0.139056, -0.390976, -0.054072, 0.096718, 0.096297, 0.106827, 0.115593, 0.129198, 0.34167, 0.060758, 0.09013, 0.069215, 0.0733, 0.095804, 0.118823, 0.110961, 0.118165, 0.112214, 0.114353, 0.113151, 0.039517, 0.111325, 0.112257, 0.114653, 0.100329, 0.085983]"
Clc1ccc(N2N=C3c4c(cccc4)N=CC3C2=O)cc1,"[-0.145752, 0.143025, -0.141948, -0.163625, 0.165246, -0.0372, -0.259317, 0.181031, -0.040673, 0.181948, -0.153709, -0.077146, -0.093992, -0.104582, -0.360735, 0.16896, -0.219748, 0.488619, -0.474533, -0.155819, -0.14235, 0.13001, 0.134082, 0.124153, 0.111642, 0.112383, 0.115529, 0.091937, 0.169227, 0.122547, 0.130791]"
Cc1cc(C)c(C(=O)CN2C=Nc3ccccc3S2(=O)=O)cc1C,"[-0.366965, 0.110121, -0.225286, 0.137356, -0.377686, -0.110579, 0.472373, -0.43541, -0.149898, -0.230849, 0.240842, -0.473856, 0.256887, -0.157658, -0.055084, -0.105832, -0.066963, -0.202567, 1.151074, -0.562758, -0.55893, -0.176391, 0.099328, -0.362159, 0.119046, 0.117577, 0.117815, 0.111208, 0.123431, 0.124007, 0.116686, 0.123454, 0.138525, 0.106292, 0.131724, 0.114625, 0.118371, 0.123315, 0.112763, 0.121115, 0.115172, 0.115761]"
CCOC(=O)N1CCN(C(C)c2cnc3ccsc3c2)CC1,"[-0.366575, 0.132042, -0.317457, 0.657172, -0.639482, -0.242472, -0.024048, -0.046944, -0.247905, 0.123076, -0.380822, 0.011556, 0.038297, -0.385199, 0.198077, -0.19802, -0.146137, 0.036963, -0.032929, -0.111524, -0.05534, -0.041907, 0.118817, 0.116635, 0.115303, 0.061688, 0.067286, 0.088675, 0.074426, 0.064471, 0.08184, 0.040688, 0.120802, 0.120681, 0.113465, 0.092449, 0.147299, 0.16332, 0.125605, 0.087033, 0.068586, 0.096848, 0.073662]"
O=C1c2c(cccc2)CCC12OC2c1ccncc1,"[-0.449559, 0.381222, -0.093307, 0.108803, -0.163645, -0.053323, -0.113089, -0.075551, -0.160914, -0.199945, 0.137976, -0.294467, 0.041203, 0.109013, -0.187881, 0.098961, -0.357407, 0.098182, -0.192586, 0.114376, 0.107518, 0.109481, 0.11231, 0.101987, 0.098545, 0.098564, 0.102323, 0.09719, 0.124994, 0.086075, 0.085131, 0.127816]"
COc1cccc2c3c(c(=O)[nH]c12)CCC(C)(C)O3,"[-0.131331, -0.200643, 0.164266, -0.23043, -0.101444, -0.142424, -0.084255, 0.235701, -0.211633, 0.524651, -0.588597, -0.389137, 0.121036, -0.116281, -0.225554, 0.383531, -0.423357, -0.427581, -0.25461, 0.111895, 0.099183, 0.098225, 0.122659, 0.109817, 0.112486, 0.3204, 0.095, 0.082871, 0.094956, 0.103696, 0.121088, 0.122964, 0.123856, 0.128963, 0.122183, 0.127853]"
CC1CCCCC1(CN)N(C)C1CCN(C)CC1,"[-0.363342, 0.025444, -0.156485, -0.120796, -0.11627, -0.200302, 0.140555, -0.006453, -0.677242, -0.239878, -0.223221, 0.123221, -0.208543, -0.010323, -0.193657, -0.228088, -0.022812, -0.21623, 0.104725, 0.104203, 0.108203, 0.056608, 0.072338, 0.06178, 0.061739, 0.061713, 0.064955, 0.060472, 0.07381, 0.080971, 0.064843, 0.06364, 0.267207, 0.270547, 0.099255, 0.095071, 0.072148, 0.036727, 0.088497, 0.084844, 0.047688, 0.049393, 0.097887, 0.069506, 0.092578, 0.070718, 0.047735, 0.089447, 0.075173]"
CCc1oc2c(c1-c1csc(NC)n1)CCCC2,"[-0.313641, -0.143329, 0.192363, -0.206701, 0.151705, -0.076043, -0.161039, 0.23735, -0.314829, -0.010653, 0.310885, -0.323157, -0.169613, -0.478838, -0.131184, -0.121877, -0.114284, -0.188274, 0.101709, 0.099275, 0.100704, 0.089692, 0.088148, 0.154299, 0.301169, 0.11587, 0.101693, 0.088635, 0.07538, 0.079836, 0.071853, 0.070163, 0.071635, 0.07061, 0.085851, 0.094639]"
CNC(C#N)c1ccc(OC)c(Br)c1,"[-0.178694, -0.390283, 0.084399, 0.278465, -0.439468, 0.049666, -0.125702, -0.185033, 0.212669, -0.24066, -0.125759, 0.016509, -0.100599, -0.151953, 0.107504, 0.098524, 0.075547, 0.262178, 0.080342, 0.11619, 0.138517, 0.091742, 0.089843, 0.112174, 0.123882]"
C[C@]1(CCl)[C@H](C(=O)O)N2C(=O)/C(=C/C(=O)O)[C@H]2S1(=O)=O,"[-0.403399, 0.032112, -0.097824, -0.135818, -0.061889, 0.653153, -0.534138, -0.546498, -0.216804, 0.489466, -0.440861, 0.015359, -0.196233, 0.694451, -0.559422, -0.536109, -0.102525, 1.029824, -0.541572, -0.563178, 0.137558, 0.139623, 0.14259, 0.138099, 0.133498, 0.112356, 0.443443, 0.173348, 0.452394, 0.148995]"
CN(C)CCn1nc2c3c(cccc13)Oc1c-2cccc1,"[-0.233891, -0.142967, -0.229681, -0.054969, -0.075569, 0.068572, -0.363272, 0.143193, -0.182652, 0.265634, -0.26465, -0.058766, -0.220086, 0.131043, -0.210905, 0.229654, -0.05812, -0.106525, -0.11972, -0.073895, -0.20731, 0.081281, 0.100178, 0.101339, 0.101705, 0.079008, 0.101792, 0.062724, 0.076497, 0.096543, 0.092858, 0.140892, 0.111688, 0.126939, 0.121288, 0.113226, 0.116634, 0.140288]"
CCn1nc(C)c2c1CCc1cc(C(=O)O)sc1-2,"[-0.355541, 0.007234, 0.121205, -0.408343, 0.221073, -0.376899, -0.170659, 0.101977, -0.173309, -0.128006, 0.033758, -0.144948, -0.181914, 0.647538, -0.57508, -0.555969, 0.081923, 0.000629, 0.10882, 0.120168, 0.11929, 0.094026, 0.081593, 0.125562, 0.134241, 0.125549, 0.096119, 0.098188, 0.097752, 0.086118, 0.142612, 0.425292]"
CC(NC(=O)C1(O)Cc2ccccc2C1)C(C)(C)CN(C)C,"[-0.387292, 0.147071, -0.433139, 0.48842, -0.56541, 0.265201, -0.566514, -0.266198, 0.064665, -0.146939, -0.105952, -0.101661, -0.147425, 0.058228, -0.263874, 0.150356, -0.378159, -0.380237, -0.09238, -0.111914, -0.228759, -0.228586, 0.11707, 0.111516, 0.114726, 0.044265, 0.292292, 0.379665, 0.116692, 0.104829, 0.112704, 0.101221, 0.101827, 0.110266, 0.117699, 0.098053, 0.109474, 0.103984, 0.108401, 0.112726, 0.109062, 0.1063, 0.058557, 0.062951, 0.096217, 0.097142, 0.073248, 0.074992, 0.095389, 0.09923]"
Cc1ncnc(C)c1-c1nc(CCC(=O)O)cs1,"[-0.41199, 0.347953, -0.427006, 0.271224, -0.428833, 0.345821, -0.407811, -0.179501, 0.187896, -0.395413, 0.223573, -0.160028, -0.273751, 0.702713, -0.563399, -0.566298, -0.272634, 0.047494, 0.141464, 0.137865, 0.132937, 0.082459, 0.133289, 0.136536, 0.139734, 0.100797, 0.103238, 0.126602, 0.133626, 0.421386, 0.170057]"
Cc1onc(N)c1S(=O)(=O)NCc1ccco1,"[-0.423592, 0.365186, -0.068927, -0.376171, 0.415044, -0.665743, -0.42588, 1.227018, -0.569451, -0.58696, -0.543478, -0.031208, 0.19101, -0.257161, -0.197487, 0.010745, -0.1583, 0.156178, 0.158334, 0.14502, 0.359851, 0.346778, 0.314179, 0.084836, 0.111971, 0.154634, 0.141953, 0.121621]"
Cc1c(Br)nc(Br)n1C,"[-0.377818, 0.105881, 0.081533, -0.087853, -0.451913, 0.242691, -0.057616, -0.008615, -0.214805, 0.131187, 0.137472, 0.130839, 0.117671, 0.133984, 0.117361]"
Cc1ccc(S(=O)(=O)NC(C)(C)CSc2nncn2C)cc1,"[-0.381649, 0.189162, -0.15716, -0.066374, -0.126314, 1.173349, -0.596216, -0.582531, -0.593168, 0.394768, -0.420882, -0.433002, -0.212125, -0.055227, 0.169655, -0.307956, -0.271764, 0.040675, 0.02327, -0.223693, -0.071963, -0.1544, 0.122593, 0.122465, 0.127755, 0.120714, 0.119019, 0.313167, 0.128684, 0.125684, 0.122845, 0.124545, 0.133636, 0.117792, 0.117474, 0.117417, 0.136413, 0.120772, 0.121355, 0.13214, 0.121868, 0.117207]"
CC(=O)OC(NC(=O)CC#N)C(Cl)(Cl)Cl,"[-0.492456, 0.7019, -0.524087, -0.33444, 0.242737, -0.476841, 0.603611, -0.522372, -0.293301, 0.343969, -0.454373, 0.222782, -0.09571, -0.092049, -0.089105, 0.163685, 0.159099, 0.171586, 0.102476, 0.319492, 0.174781, 0.168615]"
C=CCNc1nc([S@](=O)Cc2ccc(C)cc2)nc2c1CCCC2,"[-0.330953, -0.057053, 0.009991, -0.398158, 0.371262, -0.468512, 0.284739, 0.499609, -0.590591, -0.284863, 0.098358, -0.135946, -0.158255, 0.156892, -0.37281, -0.162368, -0.147056, -0.437762, 0.275117, -0.114456, -0.138133, -0.122135, -0.119937, -0.194177, 0.136591, 0.135519, 0.101871, 0.070481, 0.090571, 0.285983, 0.124206, 0.137546, 0.113958, 0.109739, 0.116375, 0.115886, 0.117147, 0.106435, 0.107403, 0.088486, 0.075754, 0.075959, 0.075343, 0.075098, 0.074569, 0.101088, 0.101193]"
CCC(C)n1c(C(=O)O)cnc1C1CCCCC1,"[-0.319895, -0.131893, 0.157011, -0.388644, -0.078687, -0.106462, 0.622883, -0.563856, -0.544926, -0.002588, -0.430529, 0.283115, -0.048113, -0.141874, -0.122608, -0.117315, -0.119831, -0.141113, 0.106458, 0.104098, 0.100621, 0.081267, 0.075396, 0.074171, 0.122494, 0.122116, 0.114182, 0.420788, 0.124064, 0.059234, 0.074618, 0.073656, 0.067697, 0.068913, 0.06376, 0.058926, 0.06346, 0.067795, 0.073336, 0.078278]"
CN(C)c1nc(=O)c(S(=O)(=O)c2ccccc2)c[nH]1,"[-0.22174, -0.146024, -0.216768, 0.489534, -0.538082, 0.575636, -0.533652, -0.345283, 1.080994, -0.61562, -0.574991, -0.099993, -0.063066, -0.091481, -0.066412, -0.094934, -0.086687, 0.162578, -0.336831, 0.104751, 0.104478, 0.12374, 0.102419, 0.118037, 0.11236, 0.126703, 0.11543, 0.108945, 0.113199, 0.117579, 0.138299, 0.336881]"
O=c1nc(NO)ccn1[C@@H]1O[C@H](CCO)[C@@H](O)C1,"[-0.579374, 0.636501, -0.579801, 0.424478, -0.225454, -0.401007, -0.350638, 0.115449, -0.184303, 0.309025, -0.336305, 0.133854, -0.257096, 0.130025, -0.554928, 0.219492, -0.575127, -0.3098, 0.284176, 0.374139, 0.141032, 0.121597, 0.051206, 0.06186, 0.088355, 0.094203, 0.039374, 0.06697, 0.370078, 0.060181, 0.37845, 0.127886, 0.125501]"
Cc1noc(C)c1S(=O)(=O)n1cc2c(=O)n(C)c(=O)n(C)c2n1,"[-0.396309, 0.300424, -0.259945, -0.056393, 0.387173, -0.436221, -0.382955, 1.162067, -0.515224, -0.529145, -0.050957, 0.027745, -0.244789, 0.514553, -0.525051, -0.18883, -0.203439, 0.571198, -0.562479, -0.130955, -0.200975, 0.270183, -0.358212, 0.153012, 0.149831, 0.14916, 0.149508, 0.167758, 0.163343, 0.149703, 0.124801, 0.120967, 0.114952, 0.11841, 0.132251, 0.114839]"
ClC1=C(NCCCC)C(=O)c2c(cccc2)C1=O,"[-0.085781, -0.11039, 0.094997, -0.283905, 0.008158, -0.154043, -0.068389, -0.327186, 0.382292, -0.42528, -0.060246, -0.026913, -0.091464, -0.067152, -0.084043, -0.075896, 0.36264, -0.463643, 0.287304, 0.07042, 0.070294, 0.079991, 0.080442, 0.06681, 0.067052, 0.098452, 0.097849, 0.098526, 0.121169, 0.114331, 0.111386, 0.112218]"
Cc1ccc(Cn2c(C)cc(C)c2C(=O)NCc2ccccn2)cc1,"[-0.375556, 0.150896, -0.156802, -0.131227, 0.064798, -0.076201, -0.015572, 0.193084, -0.386372, -0.356531, 0.084221, -0.352183, -0.136426, 0.505797, -0.555022, -0.408777, -0.042504, 0.236978, -0.186852, -0.034489, -0.160281, 0.092644, -0.392777, -0.144205, -0.16291, 0.11736, 0.117847, 0.116665, 0.111021, 0.095686, 0.106518, 0.091422, 0.11753, 0.137963, 0.122423, 0.138303, 0.111694, 0.109102, 0.123494, 0.294041, 0.097615, 0.090313, 0.128544, 0.111642, 0.115396, 0.084765, 0.101054, 0.105876]"
Cn1ncc2c1C1(CCN(C(=O)OC(C)(C)C)C1)CNC2,"[-0.247168, 0.175419, -0.359833, -0.077401, -0.081388, 0.002154, 0.091956, -0.196483, -0.001168, -0.244861, 0.670708, -0.59242, -0.358935, 0.454047, -0.438371, -0.42286, -0.434478, -0.066859, -0.040004, -0.427766, 0.01419, 0.116181, 0.125439, 0.130219, 0.124131, 0.093297, 0.089157, 0.064646, 0.068865, 0.12101, 0.127925, 0.123221, 0.120632, 0.120824, 0.12117, 0.121066, 0.125471, 0.127279, 0.078975, 0.074047, 0.04841, 0.084525, 0.254999, 0.074644, 0.045389]"
CC(=N[O-])C(=O)C(CN1CCCCC1)CN1CCCCC1,"[-0.35178, 0.005946, -0.105846, -0.523678, 0.355754, -0.562376, -0.123669, -0.038424, -0.189813, -0.022331, -0.143472, -0.107335, -0.143426, -0.019412, -0.037151, -0.183838, -0.018109, -0.139891, -0.112372, -0.142706, -0.024256, 0.094393, 0.091841, 0.098451, 0.038699, 0.062214, 0.039185, 0.030003, 0.073488, 0.064816, 0.061854, 0.060958, 0.056404, 0.066338, 0.068538, 0.040436, 0.043814, 0.0605, 0.028243, 0.020863, 0.063341, 0.057905, 0.074172, 0.054495, 0.066566, 0.063871, 0.065901, 0.030379, 0.050521]"
CSc1nc2c(nc(N)n2C2OCC(O)C(O)C2O)c(=O)n1C,"[-0.335935, -0.059957, 0.279949, -0.45901, 0.261195, -0.071841, -0.503802, 0.498258, -0.678346, -0.234224, 0.255248, -0.297468, -0.018561, 0.148872, -0.562621, 0.134687, -0.568525, 0.132133, -0.562382, 0.456997, -0.535544, -0.105475, -0.22155, 0.157935, 0.141323, 0.139401, 0.308195, 0.349647, 0.078444, 0.09176, 0.064567, 0.067152, 0.373331, 0.05338, 0.399268, 0.067281, 0.388493, 0.137195, 0.115086, 0.115442]"
NC(CO)c1cc(Cl)c(Cl)c(Br)c1O,"[-0.710704, 0.149886, 0.076678, -0.549082, -0.045101, -0.174622, 0.079362, -0.104716, 0.06012, -0.074173, -0.084759, -0.056453, 0.247779, -0.45027, 0.285957, 0.28811, 0.059843, 0.072588, 0.046469, 0.368864, 0.130046, 0.384179]"
F[C@@]12[C@]3(C)[C@H](C[C@@H](O)CC3)CC[C@H]1[C@H]1[C@@](C)(C(=O)CC1)C[C@@H]2O,"[-0.211148, 0.18725, 0.075853, -0.395678, -0.003734, -0.241032, 0.260682, -0.587169, -0.174209, -0.17949, -0.157713, -0.14466, -0.08465, -0.045921, 0.042924, -0.364342, 0.47533, -0.485307, -0.270502, -0.154003, -0.218307, 0.165652, -0.526756, 0.108411, 0.113497, 0.112544, 0.055276, 0.081212, 0.086346, 0.020033, 0.368065, 0.084074, 0.082735, 0.068966, 0.07943, 0.074729, 0.073237, 0.076111, 0.075577, 0.079737, 0.063855, 0.11898, 0.120927, 0.108172, 0.119931, 0.117321, 0.081314, 0.077866, 0.088345, 0.095913, 0.040714, 0.363607]"
CN(C)c1oc2ccc3ccccc3c2c(=O)c1C#N,"[-0.218282, -0.036886, -0.219532, 0.362635, -0.194008, 0.250528, -0.201348, -0.089115, 0.045241, -0.140995, -0.097208, -0.081119, -0.140758, 0.081573, -0.183157, 0.411468, -0.482499, -0.314294, 0.317852, -0.485304, 0.126646, 0.120828, 0.121098, 0.124305, 0.115924, 0.11031, 0.137658, 0.119124, 0.107918, 0.107582, 0.105023, 0.118792]"
CC(C)(C)NCc1cnc(N2CCCC2(C)C)s1,"[-0.404126, 0.379926, -0.419407, -0.406391, -0.483901, -4.3e-05, -0.050251, -0.032936, -0.422913, 0.281672, -0.184934, -0.010693, -0.134558, -0.199783, 0.337106, -0.416904, -0.414159, -0.082604, 0.115636, 0.11412, 0.109188, 0.113763, 0.106473, 0.111804, 0.111657, 0.11095, 0.111133, 0.236821, 0.056965, 0.07814, 0.111501, 0.066037, 0.067785, 0.078488, 0.086066, 0.094527, 0.086854, 0.116563, 0.116178, 0.116766, 0.115132, 0.117304, 0.115048]"
O=c1ccc(C#Cc2cc3cccnc3[nH]2)c(Cl)[nH]1,"[-0.578935, 0.565225, -0.276661, -0.015002, -0.027367, -0.099285, -0.161114, 0.239812, -0.280176, -0.019848, -0.079419, -0.186735, 0.101842, -0.421709, 0.31921, -0.346513, 0.271632, -0.071333, -0.362175, 0.152259, 0.129496, 0.150614, 0.121087, 0.11763, 0.081453, 0.333506, 0.342508]"
O=C(OC1c2n(nnc2COC(=O)NC(C)C)CC1)NC(C)C,"[-0.5868, 0.716254, -0.347394, 0.188599, -0.027907, 0.112117, -0.156201, -0.280047, 0.063386, 0.044844, -0.327233, 0.706681, -0.604695, -0.498344, 0.271998, -0.39499, -0.39411, -0.034338, -0.200354, -0.492731, 0.269683, -0.391629, -0.397317, 0.062493, 0.089251, 0.096726, 0.29279, 0.054653, 0.114764, 0.11468, 0.113475, 0.111014, 0.116798, 0.11628, 0.098733, 0.095837, 0.11675, 0.105548, 0.315066, 0.053332, 0.112502, 0.120266, 0.11421, 0.115625, 0.112655, 0.117076]"
FC(F)(F)N(Cc1ccccc1)C1CCCNC1,"[-0.275297, 0.868841, -0.278354, -0.240251, -0.39775, -0.047147, 0.081577, -0.153007, -0.091834, -0.10655, -0.093124, -0.132233, 0.122397, -0.185109, -0.135337, 0.026233, -0.444392, -0.052371, 0.094286, 0.073479, 0.107295, 0.100646, 0.102775, 0.104821, 0.10986, 0.05502, 0.075938, 0.079368, 0.082061, 0.077656, 0.044475, 0.043915, 0.239715, 0.063844, 0.078555]"
COC(=O)c1cccc(OC)c1OC(=O)C(C)c1ccsc1,"[-0.125875, -0.249377, 0.586133, -0.506365, -0.144093, -0.117717, -0.079442, -0.201925, 0.166811, -0.180508, -0.136759, 0.161221, -0.297944, 0.618369, -0.501841, -0.092334, -0.334634, 0.085384, -0.167861, -0.19749, 0.081632, -0.240499, 0.105598, 0.110395, 0.103696, 0.115612, 0.114993, 0.12415, 0.101538, 0.113875, 0.097747, 0.107484, 0.112764, 0.118694, 0.117538, 0.126009, 0.149747, 0.155273]"
Cn1ncc2c1C1(CNC2)CN(C(=O)OC(C)(C)C)C1,"[-0.244239, 0.178079, -0.353673, -0.078911, -0.078227, 0.002339, 0.066734, -0.033793, -0.423441, 0.013458, -0.078707, -0.258507, 0.67616, -0.581435, -0.354188, 0.449906, -0.432765, -0.438502, -0.425751, -0.078603, 0.132426, 0.121243, 0.112902, 0.125088, 0.051605, 0.084513, 0.251252, 0.048044, 0.07484, 0.092801, 0.087041, 0.125082, 0.126184, 0.121648, 0.12074, 0.124869, 0.126803, 0.12143, 0.122755, 0.121963, 0.083583, 0.097256]"
s1c2c(n3c1c(CO)c(CO)c3C1CC1)cccc2,"[-0.006015, -0.018141, 0.140426, -0.039881, 0.004967, -0.135081, 0.115193, -0.543551, -0.12556, 0.111274, -0.549104, 0.064925, -0.044563, -0.232976, -0.230356, -0.177327, -0.092924, -0.109071, -0.125133, 0.051307, 0.070814, 0.367806, 0.057081, 0.065503, 0.366265, 0.099507, 0.109392, 0.114767, 0.114554, 0.111278, 0.119864, 0.110603, 0.11015, 0.124006]"
CCCN1C(=N)[C@H](c2cccnc2)N=C1C(C)(C)C,"[-0.323652, -0.108177, -0.007795, -0.187421, 0.385204, -0.703737, 0.021775, 0.035206, -0.104816, -0.137713, 0.081553, -0.343611, 0.0555, -0.476614, 0.300029, 0.19825, -0.374629, -0.378383, -0.380262, 0.104767, 0.098754, 0.104626, 0.072435, 0.076636, 0.067443, 0.078296, 0.306079, 0.104889, 0.115661, 0.115627, 0.087062, 0.087211, 0.110897, 0.11121, 0.112372, 0.119005, 0.108923, 0.121024, 0.120998, 0.115725, 0.109653]"
CCCCC1CN2CCc3c([nH]c4ccccc34)C2(C)C1,"[-0.329771, -0.072751, -0.129869, -0.160718, 0.026641, -0.068109, -0.250143, -0.024552, -0.153014, -0.084533, 0.085186, -0.330474, 0.164156, -0.205017, -0.118301, -0.137291, -0.136733, -0.037967, 0.222476, -0.406513, -0.237291, 0.094073, 0.09644, 0.097536, 0.061785, 0.061076, 0.067526, 0.066562, 0.069237, 0.068258, 0.048418, 0.053939, 0.076604, 0.06709, 0.042667, 0.0788, 0.088896, 0.309544, 0.11741, 0.098961, 0.096838, 0.103022, 0.111135, 0.121984, 0.115999, 0.08269, 0.0881]"
CC1C(N(C)C2CCN(C)CC2)c2ccccc2C(CN)N1C,"[-0.373802, 0.10461, 0.018233, -0.199019, -0.216007, 0.129759, -0.213821, -0.005873, -0.195575, -0.229875, -0.025038, -0.210176, 0.017614, -0.128587, -0.114037, -0.102511, -0.149171, 0.003545, 0.045063, 0.013846, -0.679905, -0.231012, -0.229587, 0.108576, 0.112192, 0.111481, 0.042298, 0.049505, 0.07119, 0.08967, 0.101118, 0.040428, 0.085457, 0.086143, 0.046481, 0.051467, 0.098067, 0.069821, 0.094243, 0.050536, 0.070049, 0.085786, 0.07721, 0.099574, 0.102757, 0.099056, 0.100676, 0.054222, 0.06535, 0.073536, 0.269822, 0.278708, 0.099849, 0.105067, 0.080991]"
CCC1C(C)(O)NC(=O)C12C(=O)N=C(N)C2C#N,"[-0.321736, -0.093892, -0.127552, 0.497785, -0.474021, -0.598388, -0.475102, 0.537755, -0.546648, -0.129529, 0.552235, -0.48442, -0.57021, 0.497183, -0.593003, -0.143488, 0.29733, -0.424201, 0.10905, 0.09473, 0.113963, 0.084465, 0.072185, 0.098689, 0.131045, 0.136126, 0.143933, 0.39162, 0.347616, 0.366358, 0.367537, 0.142587]"
[O-][N+](=O)c1c(=O)[nH]c(=O)[nH]c1/C=C/c1c(OC)ccc(OC)c1,"[-0.375261, 0.621251, -0.404672, -0.245333, 0.556283, -0.510298, -0.491111, 0.703719, -0.579233, -0.411899, 0.315099, -0.210302, -0.041399, 0.001721, 0.196836, -0.203844, -0.130463, -0.211591, -0.197755, 0.235559, -0.215603, -0.135026, -0.22429, 0.366669, 0.35217, 0.140156, 0.106434, 0.096433, 0.098186, 0.1115, 0.125599, 0.124942, 0.095873, 0.095016, 0.110555, 0.134079]"
O=C1C=C(Nc2ccc(C)cc2)c2c(cccc2)C1NO,"[-0.49471, 0.446996, -0.415043, 0.262329, -0.362832, 0.216858, -0.174063, -0.149308, 0.145845, -0.373192, -0.142838, -0.196432, -0.038884, 0.051379, -0.139779, -0.08111, -0.104304, -0.127077, -0.026909, -0.223905, -0.448528, 0.142285, 0.292311, 0.125186, 0.112278, 0.116792, 0.118207, 0.116486, 0.10886, 0.123256, 0.101447, 0.108177, 0.108243, 0.105556, 0.103788, 0.233448, 0.359185]"
CC(C)(C)N1CC2([N+](=O)[O-])CN(C(C)(C)C)CC([N+](=O)[O-])(C1)C2,"[-0.406572, 0.342763, -0.421614, -0.405176, -0.209836, -0.087627, 0.115806, 0.564083, -0.363473, -0.38086, -0.088561, -0.212156, 0.340901, -0.404362, -0.422199, -0.403169, -0.084814, 0.117605, 0.562833, -0.365513, -0.378023, -0.092343, -0.279152, 0.118614, 0.119353, 0.112997, 0.121951, 0.113861, 0.114624, 0.114807, 0.119117, 0.118203, 0.090177, 0.06732, 0.067693, 0.087783, 0.118635, 0.118268, 0.113423, 0.113888, 0.123362, 0.113935, 0.117986, 0.112278, 0.118884, 0.066947, 0.09119, 0.087109, 0.065981, 0.117424, 0.11565]"
O=C1NC(c2ccc(F)cc2)(C(F)(F)F)Sc2ncnn21,"[-0.513605, 0.648098, -0.467238, 0.056412, 0.000923, -0.0941, -0.210401, 0.319766, -0.158912, -0.208833, -0.080837, 0.677078, -0.216774, -0.223598, -0.227622, -0.014802, 0.244189, -0.41587, 0.181608, -0.272605, -0.042568, 0.331333, 0.125717, 0.15355, 0.152867, 0.119638, 0.136584]"
COc1ccc(-n2nc(C(F)(F)F)cc2COC(C)=O)cc1,"[-0.129208, -0.21021, 0.266196, -0.19906, -0.140577, 0.101883, 0.119682, -0.286413, -0.049616, 0.763904, -0.251443, -0.242119, -0.252955, -0.26341, 0.092734, 0.010941, -0.302009, 0.684779, -0.499556, -0.54223, -0.119874, -0.222743, 0.098414, 0.097469, 0.110994, 0.137791, 0.129655, 0.167576, 0.101187, 0.092829, 0.165247, 0.159906, 0.153198, 0.129926, 0.127111]"
COCC(C)(CO)NCc1ccc2ccc3cccc4ccc1c2c34,"[-0.137006, -0.233964, -0.009078, 0.22293, -0.407005, 0.025628, -0.534247, -0.445409, -0.015436, 0.043796, -0.13772, -0.146565, 0.060354, -0.14157, -0.146849, 0.069001, -0.152633, -0.094184, -0.151011, 0.066026, -0.143654, -0.136399, 0.012885, -0.005036, -0.006217, 0.097767, 0.077586, 0.077483, 0.051412, 0.054898, 0.114099, 0.127709, 0.107204, 0.075593, 0.049962, 0.365999, 0.240358, 0.083681, 0.048433, 0.104645, 0.110294, 0.112141, 0.108921, 0.109963, 0.103844, 0.108803, 0.11236, 0.100209]"
O=S(=O)(NCC1CCCNC1)c1ncccc1Cl,"[-0.570315, 1.144764, -0.546022, -0.552585, 0.00499, -0.028661, -0.148232, -0.154703, 0.017553, -0.443032, -0.009755, -0.006174, -0.284008, 0.093818, -0.099389, -0.097702, 0.112999, -0.071283, 0.323209, 0.08053, 0.073849, 0.049805, 0.067607, 0.074826, 0.073741, 0.065223, 0.045912, 0.060554, 0.237691, 0.063071, 0.050513, 0.102022, 0.129477, 0.139705]"
CN1CCNCC1c1c(Cl)nc(N)nc1Cl,"[-0.230569, -0.179647, -0.057173, -0.014515, -0.435856, -0.027371, 0.091444, -0.196414, 0.318929, -0.091843, -0.524411, 0.630667, -0.65797, -0.524202, 0.336181, -0.092695, 0.100739, 0.076019, 0.101453, 0.051754, 0.080487, 0.074054, 0.053449, 0.243747, 0.067781, 0.051212, 0.043129, 0.355823, 0.355796]"
CN(C)c1nc(Br)ccc1C1OCCO1,"[-0.219005, -0.1542, -0.218824, 0.312875, -0.398317, 0.270488, -0.148387, -0.201951, -0.029884, -0.131866, 0.345324, -0.327818, 0.039999, 0.043275, -0.324948, 0.108793, 0.104187, 0.084427, 0.102731, 0.088724, 0.105215, 0.138624, 0.115591, 0.030104, 0.070355, 0.06194, 0.062582, 0.069964]"
COc1nonc1OCC(C)Oc1nonc1OC,"[-0.13327, -0.157216, 0.243807, -0.323983, 0.069538, -0.325953, 0.246244, -0.191409, 0.00404, 0.224282, -0.407977, -0.226475, 0.250834, -0.321966, 0.068586, -0.326733, 0.243199, -0.159327, -0.12506, 0.113141, 0.11233, 0.119151, 0.103226, 0.093435, 0.073428, 0.128801, 0.132624, 0.135536, 0.108164, 0.111933, 0.117072]"
Clc1c2c(ccc1)C1=NCCN1C2(O)c1ccccc1,"[-0.090571, 0.131285, -0.076436, 0.000829, -0.104325, -0.066336, -0.147831, 0.311344, -0.466042, 0.011431, -0.023795, -0.291541, 0.378305, -0.565833, -0.028802, -0.113792, -0.098176, -0.09634, -0.095906, -0.132187, 0.120458, 0.11239, 0.127964, 0.081489, 0.075581, 0.065852, 0.071034, 0.38573, 0.105929, 0.105767, 0.103035, 0.106622, 0.10287]"
COCCc1nc(-c2scnc2C)n(Cc2cccc(C)c2)n1,"[-0.139821, -0.262281, 0.079715, -0.232183, 0.345347, -0.496967, 0.25346, -0.160199, 0.087957, 0.022527, -0.356277, 0.249223, -0.390232, 0.106736, -0.081493, 0.074818, -0.16044, -0.081295, -0.172315, 0.171623, -0.374474, -0.20517, -0.397592, 0.079003, 0.080013, 0.099911, 0.050628, 0.049326, 0.112129, 0.114552, 0.140899, 0.129183, 0.140988, 0.131363, 0.11633, 0.091465, 0.112338, 0.102579, 0.107623, 0.117716, 0.116851, 0.119231, 0.107207]"
C=CCN(CC(=O)N1C[C@@H](C)O[C@@H](C)C1)Cc1ccccc1F,"[-0.3311, -0.045286, -0.031676, -0.153237, -0.173473, 0.481336, -0.548486, -0.170913, -0.10427, 0.236291, -0.398389, -0.343939, 0.24103, -0.406117, -0.105775, -0.067747, -0.036809, -0.121636, -0.123981, -0.073546, -0.234396, 0.252855, -0.15518, 0.124683, 0.130396, 0.089479, 0.079483, 0.060869, 0.093505, 0.096824, 0.075517, 0.089746, 0.030587, 0.117091, 0.120578, 0.123275, 0.038081, 0.116673, 0.120991, 0.113349, 0.107726, 0.076609, 0.083388, 0.071814, 0.107689, 0.104298, 0.104461, 0.13733]"
O=C(c1c(O)cc(O)cc1)CC1=Nn2c(nnc2C)N(N)C1,"[-0.485934, 0.485275, -0.211552, 0.350905, -0.462404, -0.395447, 0.387986, -0.488504, -0.296618, -0.026326, -0.329866, 0.274689, -0.277349, 0.00647, 0.259675, -0.361009, -0.339594, 0.305708, -0.407904, -0.014168, -0.559832, -0.13411, 0.405641, 0.158945, 0.414412, 0.134951, 0.116267, 0.133599, 0.139756, 0.152893, 0.138341, 0.138866, 0.288831, 0.277257, 0.113878, 0.10627]"
OC(c1cc2cc(Br)ccc2o1)C(F)(F)F,"[-0.519836, 0.004088, 0.170305, -0.270142, 0.036106, -0.169997, 0.098674, -0.141259, -0.130022, -0.173881, 0.204916, -0.201841, 0.739926, -0.253385, -0.24106, -0.234297, 0.395078, 0.109138, 0.170039, 0.137545, 0.125553, 0.144351]"
COc1ccc(C2OCC3(CO2)CSc2ccccc2C3=O)cc1,"[-0.134216, -0.218136, 0.263676, -0.225566, -0.09905, -0.031032, 0.318294, -0.301315, 0.018284, -0.028963, 0.028081, -0.314191, -0.179877, -0.066475, 0.057183, -0.147392, -0.052674, -0.12113, -0.072715, -0.09468, 0.403521, -0.453251, -0.090973, -0.247327, 0.109204, 0.095758, 0.095907, 0.131376, 0.111312, 0.022466, 0.077586, 0.069598, 0.085701, 0.062662, 0.113658, 0.12943, 0.119275, 0.111351, 0.110566, 0.114536, 0.10912, 0.120419]"
Cc1ccc(C(O)C(C)N2CCCC2C(=O)O)c(C)c1,"[-0.373935, 0.16408, -0.182114, -0.117733, -0.027213, 0.160612, -0.542886, 0.085038, -0.376304, -0.235938, -0.0216, -0.137633, -0.15498, -0.018699, 0.648906, -0.563722, -0.545855, 0.120706, -0.373667, -0.235353, 0.116395, 0.115332, 0.115352, 0.109478, 0.105871, 0.030833, 0.357101, 0.050509, 0.105687, 0.113706, 0.118171, 0.059359, 0.061802, 0.070158, 0.084429, 0.08916, 0.085097, 0.064056, 0.417932, 0.121183, 0.120529, 0.108895, 0.107255]"
CNc1cc(Br)c(OC)c(OC)c1OC,"[-0.168175, -0.336137, 0.155022, -0.276786, 0.029538, -0.112604, 0.059224, -0.223449, -0.13528, 0.07477, -0.179483, -0.130711, 0.032427, -0.21165, -0.132989, 0.108816, 0.083724, 0.09768, 0.272771, 0.126771, 0.093026, 0.086571, 0.10934, 0.098804, 0.106767, 0.092127, 0.090451, 0.09936, 0.090077]"
Cc1nc(-c2ccc(CN3CCCC(N(C)C)C3)cc2)[nH]c(=O)c1F,"[-0.385602, 0.243198, -0.463727, 0.381557, -0.024425, -0.101361, -0.127679, 0.09811, -0.078265, -0.192123, -0.02633, -0.138988, -0.185316, 0.098482, -0.174431, -0.228109, -0.224123, -0.089165, -0.146011, -0.118399, -0.377782, 0.468952, -0.555891, 0.00317, -0.10793, 0.135287, 0.13802, 0.136664, 0.114239, 0.110111, 0.057968, 0.085714, 0.042766, 0.063708, 0.075057, 0.075998, 0.077172, 0.077261, 0.048878, 0.072833, 0.097287, 0.096975, 0.096378, 0.0738, 0.097754, 0.072661, 0.051711, 0.112407, 0.112631, 0.328908]"
S=C1S/C(=C\c2ccc([N+]([O-])=O)cc2)C(=O)N1,"[-0.334412, 0.234184, 0.031958, -0.107543, -0.081991, 0.125757, -0.118685, -0.102272, 0.050891, 0.583115, -0.38851, -0.388691, -0.099833, -0.125156, 0.558949, -0.489662, -0.376917, 0.139872, 0.126525, 0.135588, 0.136861, 0.126516, 0.363457]"
S1C(OC2CCCCC2)C(O)C(O)C(O)C1C,"[-0.215363, 0.112466, -0.3269, 0.206017, -0.201212, -0.117162, -0.127309, -0.117995, -0.189273, 0.12567, -0.549917, 0.114664, -0.567918, 0.163419, -0.555868, 0.028777, -0.342992, 0.078324, 0.030334, 0.082496, 0.07917, 0.069897, 0.065285, 0.064355, 0.069868, 0.064842, 0.065972, 0.077331, 0.088478, 0.062559, 0.383767, 0.050129, 0.374404, 0.044983, 0.384682, 0.077217, 0.11017, 0.116981, 0.119651]"
Cc1noc(C2CCCN(CN3C(=O)OCC3c3ccccc3)C2)n1,"[-0.409091, 0.406191, -0.323659, -0.092925, 0.394999, -0.089035, -0.14111, -0.135682, -0.038307, -0.201814, 0.091826, -0.287896, 0.6587, -0.577146, -0.314028, 0.028491, 0.058331, 0.046064, -0.143666, -0.084894, -0.08869, -0.079636, -0.127171, -0.058591, -0.516445, 0.146451, 0.150171, 0.146179, 0.09062, 0.085383, 0.08161, 0.081862, 0.080761, 0.0778, 0.045422, 0.073604, 0.08379, 0.085425, 0.087149, 0.068553, 0.104889, 0.105252, 0.101833, 0.104408, 0.106146, 0.060884, 0.056989]"
CN(C)C1CN(S(=O)(=O)c2cn(C)cn2)C2CCCOC12,"[-0.233518, -0.161245, -0.226737, 0.042334, -0.062819, -0.313241, 1.105056, -0.570188, -0.588494, -0.061581, -0.096557, 0.091551, -0.238309, 0.083732, -0.36467, 0.075439, -0.176226, -0.162413, 0.062541, -0.319761, 0.107649, 0.101369, 0.106966, 0.079472, 0.096048, 0.100095, 0.081734, 0.072789, 0.073902, 0.084231, 0.148774, 0.124301, 0.134916, 0.121775, 0.12491, 0.04849, 0.093444, 0.082583, 0.079775, 0.09071, 0.06261, 0.048781, 0.049778]"
S(c1ccccc1)C1N(COCC)C(=O)NC(=O)C1C,"[-0.172472, 0.075953, -0.128768, -0.081963, -0.10121, -0.083996, -0.136946, 0.094875, -0.264315, 0.160644, -0.28093, 0.105525, -0.365457, 0.645278, -0.581304, -0.519283, 0.570513, -0.512338, -0.106783, -0.336804, 0.114473, 0.10866, 0.10519, 0.108808, 0.094254, 0.083354, 0.080428, 0.06015, 0.035533, 0.058989, 0.110163, 0.119166, 0.1203, 0.356965, 0.11667, 0.120305, 0.11753, 0.108843]"
O1c2c(ccc(N)c2)C(C2CCCCC2)C(C#N)=C1N,"[-0.244521, 0.225327, -0.085385, -0.101579, -0.26056, 0.325773, -0.682277, -0.346593, 0.000807, 0.005376, -0.158899, -0.120425, -0.127738, -0.119012, -0.160662, -0.281423, 0.302985, -0.517042, 0.452785, -0.660224, 0.115497, 0.120542, 0.336488, 0.326031, 0.149636, 0.060145, 0.059027, 0.064137, 0.072815, 0.064194, 0.065863, 0.061545, 0.06569, 0.068596, 0.066261, 0.073185, 0.071121, 0.35353, 0.358984]"
CCOC(=O)C(=C(NC1CC1)C(F)(F)F)C(C)C,"[-0.359673, 0.12376, -0.293075, 0.574687, -0.528497, -0.167596, -0.015572, -0.358951, 0.136138, -0.265182, -0.263036, 0.728239, -0.238254, -0.243971, -0.248752, 0.125429, -0.367348, -0.362038, 0.113163, 0.115981, 0.116295, 0.06464, 0.067239, 0.278029, 0.077668, 0.112532, 0.119811, 0.121431, 0.120596, 0.059155, 0.101171, 0.10625, 0.116703, 0.109574, 0.111864, 0.111589]"
O=c1nc(SCc2ccccn2)[nH]cc1CN1CCCCC1,"[-0.549478, 0.534903, -0.49824, 0.355765, -0.088596, -0.194696, 0.255386, -0.182198, -0.031721, -0.161991, 0.101931, -0.392381, -0.30331, 0.075234, -0.137561, -0.044152, -0.222636, -0.024702, -0.143642, -0.117277, -0.148044, -0.028733, 0.141068, 0.131488, 0.124266, 0.113576, 0.118155, 0.082756, 0.330026, 0.116244, 0.062542, 0.082348, 0.049529, 0.051162, 0.071614, 0.077742, 0.0634, 0.063499, 0.071925, 0.074652, 0.052169, 0.06798]"
Cc1ccc(NC(=O)N2CCCC(C)C2CO)cc1C(F)(F)F,"[-0.38417, 0.149317, -0.13642, -0.168033, 0.254912, -0.456264, 0.617985, -0.575562, -0.268317, -0.019227, -0.154201, -0.156785, 0.039611, -0.370804, 0.044597, 0.066604, -0.543882, -0.200851, -0.186005, 0.773581, -0.253212, -0.258787, -0.251366, 0.124019, 0.120971, 0.124389, 0.11531, 0.131961, 0.302674, 0.075036, 0.07635, 0.081637, 0.074048, 0.073348, 0.079986, 0.054925, 0.109674, 0.110805, 0.09844, 0.064396, 0.047761, 0.066211, 0.378365, 0.126974]"
N#Cc1cc(C#N)c(C(F)(F)F)nc1N1CCCC(C(=O)O)C1,"[-0.429656, 0.280433, -0.086535, -0.036786, -0.03998, 0.267177, -0.422895, 0.067771, 0.730163, -0.226556, -0.236628, -0.237132, -0.349139, 0.318197, -0.064318, -0.040289, -0.14587, -0.135899, -0.134322, 0.674549, -0.552317, -0.559314, -0.055997, 0.14914, 0.093736, 0.090191, 0.092232, 0.086188, 0.090733, 0.094398, 0.096995, 0.433047, 0.096219, 0.092466]"
CC1(C)CN(CN2CCc3cc(Br)sc3C2)C(=O)O1,"[-0.427615, 0.384602, -0.424553, -0.115787, -0.275657, 0.073927, -0.203273, -0.027454, -0.171764, 0.059804, -0.220722, 0.004411, -0.067838, 0.044719, -0.043432, -0.045674, 0.665938, -0.580889, -0.341456, 0.12864, 0.129229, 0.118341, 0.128869, 0.125565, 0.127435, 0.084923, 0.096297, 0.075898, 0.081502, 0.074823, 0.051911, 0.088665, 0.096342, 0.146346, 0.067537, 0.090389]"
s1c(C=NN(c2c([N+]([O-])=O)cc([N+]([O-])=O)cc2)C)ccc1,"[0.075358, -0.017153, 0.02623, -0.23652, 0.050848, 0.141414, -0.009346, 0.586446, -0.364295, -0.357466, -0.13288, 0.054079, 0.583429, -0.386291, -0.392028, -0.078236, -0.137041, -0.257574, -0.159602, -0.116447, -0.178231, 0.103869, 0.150857, 0.142229, 0.137569, 0.129192, 0.114273, 0.113832, 0.133779, 0.125302, 0.154405]"
COc1ccc(S(=O)(=O)N(C)C(=O)C=C(C)C)cc1,"[-0.138843, -0.201362, 0.291005, -0.237817, -0.04262, -0.154126, 1.139097, -0.564626, -0.551638, -0.313684, -0.19899, 0.572246, -0.5326, -0.377399, 0.288236, -0.392549, -0.391791, -0.052238, -0.204783, 0.101852, 0.10302, 0.115572, 0.132724, 0.1268, 0.112922, 0.1, 0.118254, 0.13512, 0.118014, 0.128873, 0.126365, 0.128515, 0.118278, 0.132828, 0.126961, 0.138386]"
CN(CC1COc2ccccc2O1)c1nccn2cnnc12,"[-0.216754, -0.058499, -0.09669, 0.142101, -0.014866, -0.234876, 0.138592, -0.201639, -0.111252, -0.11545, -0.198287, 0.144806, -0.26476, 0.26293, -0.410836, 0.034436, -0.140874, 0.071426, 0.034303, -0.247148, -0.268028, 0.125742, 0.115324, 0.109606, 0.1053, 0.09628, 0.086055, 0.065631, 0.086854, 0.105341, 0.13347, 0.104863, 0.104976, 0.132734, 0.105984, 0.133679, 0.139529]"
CNC(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1,"[-0.168069, -0.354301, 0.491403, -0.605972, 0.060311, -0.26799, 0.018288, -0.183933, 0.030087, 0.096839, -0.224358, 0.1112, -0.155165, -0.101417, -0.117032, -0.097427, -0.136135, -0.198988, 0.023167, -0.44172, -0.045731, -0.126129, -0.194267, 0.172669, -0.312975, 0.107839, 0.099391, 0.089943, 0.311614, 0.138651, 0.10999, 0.086456, 0.087631, 0.103967, 0.100373, 0.101827, 0.100759, 0.099307, 0.079949, 0.074725, 0.061772, 0.050579, 0.233537, 0.061616, 0.074619, 0.100468, 0.121546, 0.331086]"
O=C/C(=C/CCC1(C)Oc2c(cc(O)cc2)C=C1)C,"[-0.430013, 0.290067, 0.02479, -0.087417, -0.113009, -0.215838, 0.344872, -0.422527, -0.285201, 0.200848, 0.003897, -0.25339, 0.298658, -0.521352, -0.237789, -0.187494, -0.122221, -0.194659, -0.350809, 0.032775, 0.095759, 0.086982, 0.08138, 0.093925, 0.091342, 0.128354, 0.121493, 0.129009, 0.136854, 0.405446, 0.12653, 0.129646, 0.120161, 0.123781, 0.117233, 0.118497, 0.119421]"
S=C(NCc1ccccc1)C(=O)NC1CCCCC1,"[-0.461026, 0.179859, -0.248477, -0.020684, 0.066264, -0.144545, -0.087853, -0.100904, -0.093594, -0.139791, 0.485907, -0.55087, -0.408505, 0.171457, -0.179979, -0.121295, -0.129265, -0.120875, -0.183389, 0.295118, 0.084969, 0.085283, 0.114245, 0.103391, 0.104955, 0.107076, 0.110522, 0.283468, 0.062594, 0.081242, 0.08016, 0.070088, 0.068845, 0.066728, 0.067292, 0.06843, 0.069917, 0.081645, 0.081596]"
O=C(OC)C1=C(C(=O)C)C(c2ccc(C)cc2)n2c(nnn2)N1,"[-0.49547, 0.553064, -0.216219, -0.130252, 0.037589, -0.151311, 0.539142, -0.461084, -0.483928, 0.077122, 0.016987, -0.123369, -0.148999, 0.168023, -0.379563, -0.15014, -0.121176, -0.004917, 0.392651, -0.376011, -0.070753, -0.15352, -0.356181, 0.112206, 0.11579, 0.119788, 0.149102, 0.156162, 0.141937, 0.099779, 0.11097, 0.111632, 0.124403, 0.119899, 0.120016, 0.114146, 0.108635, 0.333849]"
S(=O)(=O)(NN=C1C(=O)[C@@]2(C)C(C)(C)[C@@H]1CC2)c1ccc(C)cc1,"[1.145984, -0.577664, -0.561243, -0.373323, -0.126955, 0.046426, 0.368763, -0.437963, 0.032813, -0.362934, 0.162366, -0.370955, -0.388912, -0.100175, -0.16184, -0.17398, -0.12612, -0.05906, -0.156024, 0.193147, -0.382428, -0.157464, -0.065741, 0.312711, 0.112812, 0.115301, 0.114255, 0.115411, 0.111447, 0.110073, 0.115504, 0.108448, 0.117821, 0.09379, 0.083155, 0.085029, 0.091661, 0.088654, 0.111325, 0.121702, 0.124585, 0.123124, 0.128642, 0.122951, 0.12488]"
O=C(C1OCCc2ccccc21)N1CCCCC1c1nc[nH]n1,"[-0.539572, 0.437055, 0.060386, -0.299347, 0.079691, -0.204151, 0.084662, -0.157541, -0.102319, -0.108562, -0.138073, 0.00017, -0.176101, -0.026516, -0.144979, -0.11321, -0.170224, 0.063024, 0.281104, -0.417964, 0.145932, -0.125373, -0.341019, 0.084655, 0.036577, 0.062276, 0.096677, 0.090288, 0.105949, 0.100008, 0.101447, 0.108205, 0.058344, 0.084332, 0.079595, 0.070173, 0.067875, 0.069752, 0.093535, 0.083884, 0.079351, 0.121012, 0.31899]"
N#Cc1scc(-c2c(F)cccc2Cl)c1N,"[-0.470891, 0.299491, -0.199246, 0.105464, -0.187484, -0.03126, -0.103405, 0.276496, -0.143174, -0.23448, -0.03636, -0.186734, 0.127736, -0.100376, 0.255555, -0.616731, 0.170003, 0.146443, 0.117883, 0.135732, 0.344613, 0.330725]"
c1ccc(CN2CCC3(CC2)OCc2ccccc2S3)cc1,"[-0.110398, -0.098301, -0.161068, 0.085837, -0.076569, -0.209693, -0.013507, -0.257578, 0.309683, -0.235975, -0.017992, -0.301675, 0.042514, 0.007241, -0.136936, -0.11675, -0.096152, -0.142622, 0.043779, -0.197411, -0.139394, -0.099242, 0.101546, 0.10176, 0.104048, 0.054771, 0.08261, 0.078, 0.056991, 0.100873, 0.105134, 0.105007, 0.116499, 0.051351, 0.069279, 0.087307, 0.061925, 0.109505, 0.1041, 0.109076, 0.116173, 0.103393, 0.102863]"
COC(C#N)c1ccc(OCc2ccccc2)cc1,"[-0.143418, -0.240129, 0.125774, 0.252561, -0.431274, -0.000608, -0.106534, -0.239441, 0.271799, -0.245879, 0.023756, 0.063127, -0.14736, -0.091723, -0.103073, -0.091073, -0.140769, -0.206766, -0.099396, 0.090753, 0.090771, 0.113876, 0.086248, 0.111377, 0.122959, 0.072413, 0.07319, 0.111001, 0.104672, 0.105963, 0.104335, 0.112033, 0.134142, 0.116694]"
COC1(OC)[C@H](C=Cc2ccccc2)C(C#N)(C#N)C1(OC)OC,"[-0.125345, -0.27655, 0.29941, -0.255124, -0.124665, -0.112107, -0.116105, -0.126229, 0.101683, -0.139278, -0.093643, -0.10311, -0.093675, -0.150251, -0.036567, 0.290613, -0.418639, 0.291039, -0.402475, 0.300122, -0.264736, -0.127511, -0.260085, -0.122592, 0.093366, 0.095471, 0.111814, 0.090589, 0.102288, 0.092342, 0.119083, 0.108675, 0.115033, 0.10531, 0.106182, 0.102011, 0.102298, 0.108819, 0.098054, 0.09811, 0.117523, 0.097979, 0.098139, 0.102736]"
Cc1nc2c(n1C1CCCCC1)C(C(C)CN)CCC2,"[-0.405237, 0.325593, -0.53977, 0.116866, -0.007523, -0.12348, 0.139219, -0.16863, -0.123405, -0.124796, -0.120048, -0.179025, -0.039873, 0.019646, -0.359586, 0.048569, -0.682759, -0.145542, -0.120407, -0.163684, 0.140969, 0.121679, 0.127428, 0.049392, 0.084753, 0.077538, 0.067532, 0.062284, 0.067136, 0.06759, 0.07159, 0.067982, 0.07576, 0.086918, 0.048594, 0.044349, 0.098592, 0.099164, 0.10191, 0.061335, 0.025853, 0.278555, 0.27745, 0.072629, 0.074226, 0.069975, 0.069125, 0.086688, 0.076875]"
COc1ccc2nc(N3CC(C)NCC3C)sc2c1,"[-0.131171, -0.215889, 0.256086, -0.222549, -0.139014, 0.160592, -0.444634, 0.278244, -0.193386, -0.082502, 0.183741, -0.382343, -0.471681, -0.027196, 0.157622, -0.385733, -0.076355, 0.014803, -0.280587, 0.095824, 0.109567, 0.095919, 0.130201, 0.124152, 0.073203, 0.084432, 0.041568, 0.116266, 0.11095, 0.118635, 0.244114, 0.074377, 0.054226, 0.05019, 0.112137, 0.116415, 0.119726, 0.13005]"
OCc1c(Br)ccc(I)c1F,"[-0.542864, 0.107063, -0.065934, 0.095102, -0.10373, -0.148335, -0.07158, -0.069105, -0.053746, 0.232383, -0.133545, 0.377904, 0.063523, 0.049894, 0.132605, 0.130366]"
O(C1(OC)C(C)(C)C2[n+]3c(cccc3)C1c1c2cccc1)C,"[-0.285508, 0.358875, -0.283881, -0.126457, 0.081513, -0.379408, -0.374027, 0.016507, 0.043118, 0.213183, -0.157021, 0.028567, -0.11673, 0.068364, -0.21175, 0.054058, -0.00779, -0.121649, -0.089131, -0.083257, -0.123996, -0.124477, 0.083257, 0.113201, 0.102431, 0.126151, 0.10918, 0.120533, 0.126543, 0.117246, 0.124325, 0.108515, 0.15849, 0.135442, 0.147115, 0.137508, 0.13484, 0.119792, 0.114774, 0.114888, 0.121365, 0.106552, 0.097606, 0.101144]"
O=C(N)C1=C[C@H](C2CCCCC2)[C@@H](CCCO)[C@H](OCC)O1,"[-0.587093, 0.563498, -0.70118, 0.083632, -0.205704, -0.007828, 0.009891, -0.163177, -0.120645, -0.124554, -0.116865, -0.154166, -0.092957, -0.159558, -0.157138, 0.124525, -0.561117, 0.331395, -0.332891, 0.119721, -0.377595, -0.30082, 0.33434, 0.362071, 0.121595, 0.072362, 0.048945, 0.068221, 0.067012, 0.065503, 0.066936, 0.061871, 0.061264, 0.063364, 0.065893, 0.076318, 0.078094, 0.081831, 0.079041, 0.073839, 0.073483, 0.083083, 0.036515, 0.039773, 0.366854, 0.030648, 0.065057, 0.043518, 0.117524, 0.109254, 0.116416]"
O=C1c2c(cc(O)c(C)c2)C2=CC(=O)[C@@H](O)C(C)(C)[C@H]2C1,"[-0.492633, 0.462213, -0.106973, 0.054859, -0.248679, 0.283858, -0.475747, 0.033552, -0.374106, -0.124273, 0.104373, -0.291687, 0.415005, -0.468664, 0.085309, -0.532806, 0.154035, -0.382307, -0.390107, -0.058419, -0.27606, 0.140217, 0.400095, 0.139577, 0.12301, 0.122915, 0.118796, 0.141972, 0.069931, 0.362014, 0.108832, 0.12044, 0.111284, 0.106857, 0.118493, 0.119855, 0.085367, 0.124739, 0.114866]"
O1c2c(cc(C#N)cc2)[C@@H](N/C(=C/C#N)C)[C@H](O)C1(C)C,"[-0.282997, 0.240789, -0.066809, -0.124427, 0.025423, 0.2765, -0.456133, -0.090137, -0.195433, 0.084487, -0.38405, 0.351205, -0.392229, 0.335296, -0.526271, -0.409818, 0.116045, -0.544659, 0.313303, -0.436177, -0.416077, 0.127413, 0.128841, 0.144869, 0.091801, 0.293838, 0.153056, 0.126955, 0.152682, 0.144191, 0.077019, 0.373314, 0.132343, 0.13935, 0.115163, 0.121809, 0.129005, 0.130522]"
Nc1ccc(S(=O)Cc2ccc(F)cc2F)cc1,"[-0.673669, 0.311032, -0.224314, -0.075657, -0.091506, 0.514497, -0.591326, -0.272966, -0.028226, -0.089521, -0.249206, 0.335281, -0.160588, -0.364363, 0.291221, -0.142861, -0.095718, -0.224539, 0.332172, 0.331224, 0.123013, 0.119259, 0.128471, 0.132217, 0.116163, 0.141352, 0.177245, 0.107759, 0.123554]"
COc1cc(C)c(Cl)c(C)c1CNCC(C)O,"[-0.12965, -0.19767, 0.214038, -0.307726, 0.126873, -0.366881, -0.004656, -0.127373, 0.078987, -0.364944, -0.103115, -0.010433, -0.423559, -0.069383, 0.282789, -0.41315, -0.582872, 0.109793, 0.097363, 0.095544, 0.122421, 0.118543, 0.117677, 0.125283, 0.119376, 0.124536, 0.118981, 0.064567, 0.081221, 0.226696, 0.042586, 0.073597, 0.044465, 0.117641, 0.117236, 0.112345, 0.368853]"
CC(c1nc2ccccc2s1)N(C)Cn1nc2ccccn2c1=O,"[-0.392339, 0.105052, 0.162198, -0.383504, 0.176969, -0.155804, -0.096461, -0.100321, -0.128734, -0.01383, -0.022856, -0.169669, -0.228156, 0.060623, -0.068195, -0.397663, 0.294161, -0.190444, -0.045741, -0.185923, 0.056625, -0.147877, 0.522172, -0.534426, 0.117035, 0.120456, 0.126972, 0.085386, 0.125355, 0.105603, 0.110025, 0.120088, 0.08536, 0.102119, 0.102994, 0.074024, 0.093122, 0.144519, 0.120945, 0.13218, 0.11796]"
COc1cc2c(cc1OC)CN(C(=N)C(C)C)CC2,"[-0.12913, -0.197225, 0.136382, -0.282066, 0.053905, 0.027206, -0.260333, 0.15112, -0.201404, -0.128733, -0.042768, -0.175279, 0.383742, -0.739099, 0.028071, -0.35378, -0.349684, -0.029659, -0.180687, 0.093393, 0.094709, 0.106219, 0.121455, 0.132629, 0.092895, 0.091039, 0.091331, 0.085444, 0.066001, 0.291759, 0.062198, 0.107956, 0.104534, 0.107373, 0.104073, 0.111172, 0.107317, 0.064991, 0.077649, 0.090466, 0.084816]"
CCNC(C)(COc1cc(F)ccc1F)C(N)=O,"[-0.347767, 0.070246, -0.434443, 0.132806, -0.39666, 0.001229, -0.237646, 0.16175, -0.301646, 0.297347, -0.166869, -0.223956, -0.187246, 0.16761, -0.142412, 0.546105, -0.680199, -0.580898, 0.107579, 0.108338, 0.1089, 0.058827, 0.036561, 0.244616, 0.117154, 0.128838, 0.125672, 0.080798, 0.077788, 0.155749, 0.140729, 0.14453, 0.347078, 0.339492]"
CCc1ccc(C(C)NC(=O)Cn2ccn3ccnc3c2=O)cc1,"[-0.321927, -0.116756, 0.101742, -0.15475, -0.1339, 0.033546, 0.184459, -0.39153, -0.438498, 0.546826, -0.571067, -0.156623, -0.078749, -0.043146, -0.120329, 0.080918, -0.124273, -0.007676, -0.388122, 0.117139, 0.409327, -0.511466, -0.144119, -0.151372, 0.099898, 0.101307, 0.101847, 0.076086, 0.07616, 0.108613, 0.105513, 0.066239, 0.120364, 0.11751, 0.116717, 0.280535, 0.125123, 0.125204, 0.134055, 0.143711, 0.143202, 0.126032, 0.106951, 0.105279]"
S=C(Nc1sc(C(C)(C)C)nn1)c1c(O)cc(O)cc1,"[-0.261579, 0.245967, -0.264174, 0.260143, -0.005957, 0.073732, 0.236394, -0.383842, -0.386144, -0.383163, -0.228794, -0.31088, -0.186074, 0.334025, -0.468424, -0.346692, 0.363095, -0.496042, -0.290529, -0.059539, 0.344092, 0.112804, 0.10563, 0.116942, 0.117073, 0.114917, 0.106522, 0.11154, 0.109096, 0.109734, 0.379943, 0.163234, 0.412718, 0.133519, 0.120712]"
Clc1ccc(C(=O)C(N2C(=O)C=NC(=O)C2)=C)cc1,"[-0.120975, 0.174574, -0.157908, -0.062877, -0.040045, 0.363644, -0.440485, 0.10088, -0.11805, 0.448003, -0.489462, 0.099829, -0.36248, 0.579598, -0.449722, -0.189782, -0.330765, -0.080382, -0.158166, 0.137822, 0.122486, 0.129312, 0.135188, 0.131815, 0.155766, 0.171858, 0.112608, 0.137717]"
Cn1c(-c2ccccc2)cnc1C(=O)NC(C)(C)C,"[-0.219694, 0.035853, 0.059227, 0.046345, -0.132975, -0.092315, -0.098677, -0.089348, -0.133859, -0.105419, -0.328818, 0.107957, 0.488627, -0.586251, -0.449424, 0.404995, -0.416668, -0.417554, -0.415829, 0.122253, 0.123289, 0.107259, 0.113283, 0.107531, 0.104922, 0.107047, 0.110806, 0.126062, 0.301954, 0.113195, 0.108532, 0.109976, 0.116301, 0.116125, 0.124399, 0.109978, 0.107804, 0.11311]"
COc1ccccc1C(O)(C(=O)O)c1ccccc1OC,"[-0.128896, -0.185271, 0.223816, -0.240833, -0.073317, -0.138263, -0.098952, -0.095295, 0.186069, -0.550516, 0.633191, -0.534725, -0.51336, -0.090846, -0.084289, -0.122401, -0.074655, -0.21879, 0.216178, -0.236846, -0.123037, 0.098704, 0.098176, 0.11063, 0.117024, 0.104603, 0.102638, 0.107792, 0.365073, 0.421046, 0.105376, 0.104208, 0.103196, 0.129464, 0.081673, 0.092837, 0.1086]"
OCC(Nc1ncncc1Br)c1ccccc1F,"[-0.549392, 0.067095, 0.110089, -0.396537, 0.386201, -0.421805, 0.265821, -0.400148, 0.103715, -0.099297, -0.0701, -0.082471, -0.107513, -0.117546, -0.065135, -0.225891, 0.252187, -0.146045, 0.338011, 0.076579, 0.052956, 0.075622, 0.274547, 0.08814, 0.109188, 0.11826, 0.110287, 0.112836, 0.140348]"
Cc1c(CC#N)cnn1-c1ccccc1Br,"[-0.384543, 0.141794, -0.082303, -0.157104, 0.333056, -0.482801, -0.057324, -0.318183, 0.048451, 0.104664, -0.134443, -0.080417, -0.071793, -0.127026, 0.043041, -0.078576, 0.136477, 0.133919, 0.131169, 0.13394, 0.142333, 0.130879, 0.135376, 0.112497, 0.118014, 0.128902]"
CC(C)(O)CNC1CCc2c(F)ccc(Br)c21,"[-0.402099, 0.417536, -0.431727, -0.613501, -0.092896, -0.416239, 0.144143, -0.187552, -0.134595, -0.042023, 0.241031, -0.156857, -0.217557, -0.119722, 0.052443, -0.122795, -0.020882, 0.105972, 0.115332, 0.116798, 0.110457, 0.110559, 0.121269, 0.376079, 0.078095, 0.055145, 0.24281, 0.054994, 0.089968, 0.080997, 0.089113, 0.088349, 0.145293, 0.122064]"
COc1ccc(CC(C#N)C(=O)N(C)C)c(OC)c1,"[-0.12621, -0.215213, 0.284565, -0.257482, -0.11455, -0.043689, -0.162742, -0.119936, 0.305863, -0.451692, 0.475664, -0.524531, -0.099172, -0.216812, -0.2283, 0.238094, -0.189878, -0.133217, -0.381739, 0.095691, 0.096133, 0.108013, 0.127207, 0.099918, 0.106015, 0.100358, 0.129462, 0.118623, 0.1057, 0.105988, 0.103525, 0.108187, 0.12278, 0.110161, 0.099413, 0.09982, 0.123983]"
C1CCN(CCN2CCC(C3C4CC5CC(C4)CC3C5)C2)CC1,"[-0.115524, -0.148458, -0.020165, -0.234915, -0.055063, -0.06792, -0.209556, -0.020718, -0.179822, 0.005466, -0.055652, 0.013932, -0.1881, 0.043246, -0.189293, 0.04395, -0.192838, -0.191805, 0.012923, -0.188289, -0.059192, -0.016242, -0.145051, 0.062768, 0.061981, 0.065266, 0.071991, 0.04673, 0.068415, 0.065929, 0.060823, 0.042008, 0.06634, 0.041286, 0.05522, 0.078372, 0.080193, 0.043815, 0.045502, 0.048169, 0.070877, 0.069335, 0.041984, 0.066313, 0.06638, 0.043195, 0.067419, 0.069352, 0.067702, 0.066049, 0.043121, 0.069031, 0.068897, 0.055589, 0.048436, 0.040523, 0.051557, 0.073276, 0.07524]"
Cn1nc(-c2ccsc2)c(Cc2ccccc2)c1N,"[-0.229697, 0.116095, -0.41606, 0.112533, 0.061307, -0.151453, -0.195965, 0.088829, -0.22726, -0.184089, -0.159719, 0.112002, -0.157175, -0.089422, -0.116413, -0.095062, -0.154085, 0.235632, -0.658993, 0.135691, 0.107448, 0.112102, 0.127952, 0.150974, 0.145686, 0.092266, 0.095403, 0.103637, 0.09911, 0.101338, 0.101967, 0.095212, 0.317846, 0.322363]"
CC(C(=O)O)C(N)c1ccccc1Br,"[-0.339772, -0.168013, 0.665743, -0.530858, -0.549926, 0.165605, -0.716486, 0.017777, -0.125644, -0.093045, -0.081195, -0.143628, 0.067645, -0.101308, 0.117927, 0.109551, 0.122155, 0.078942, 0.419116, 0.062103, 0.298411, 0.266825, 0.11379, 0.109598, 0.113249, 0.12144]"
O=C(O)c1c(Br)cccc1C(F)(F)F,"[-0.527325, 0.645932, -0.530497, -0.08739, 0.104733, -0.086934, -0.11467, -0.048046, -0.084546, -0.113305, 0.758892, -0.24193, -0.245777, -0.239175, 0.430959, 0.130247, 0.120534, 0.128296]"
FC(F)(Br)C(F)(Br)Br,"[-0.163007, 0.453298, -0.156927, -0.110098, 0.205635, -0.107517, -0.066768, -0.054616]"
Cc1c(C(=O)NCc2ccccc2)c2n(c1C)CCC(=O)N2,"[-0.338616, -0.004836, -0.317531, 0.550662, -0.594046, -0.409798, -0.009361, 0.071085, -0.141034, -0.097852, -0.105339, -0.093282, -0.149317, 0.264864, -0.108892, 0.094658, -0.376062, 0.017509, -0.28759, 0.591977, -0.577202, -0.418643, 0.107828, 0.117225, 0.11328, 0.277115, 0.07246, 0.085753, 0.109514, 0.105467, 0.104044, 0.1034, 0.109365, 0.134361, 0.115385, 0.118541, 0.075607, 0.092214, 0.135285, 0.131253, 0.330547]"
[P@@]1(=O)(OC)O[C@@H]2[C@H](O[C@@H](n3c4ncnc(N)c4nc3)[C@@H]2O)CO1,"[1.411809, -0.773526, -0.416038, -0.08955, -0.435875, 0.114499, 0.081144, -0.299974, 0.226019, -0.128899, 0.264251, -0.484019, 0.271546, -0.509528, 0.437608, -0.626182, -0.054574, -0.404273, 0.132821, 0.113367, -0.524976, 0.052465, -0.452296, 0.111011, 0.102039, 0.108294, 0.074864, 0.075654, 0.071989, 0.078173, 0.346625, 0.350294, 0.120656, 0.076687, 0.392705, 0.098045, 0.087144]"
Cc1cn(CC(=O)Nc2cccc(C(=O)N(C)C)c2)cc1C#N,"[-0.354519, 0.074453, -0.162838, 0.065858, -0.166971, 0.561659, -0.553639, -0.444892, 0.225037, -0.187723, -0.065841, -0.129563, 0.003467, 0.453562, -0.570043, -0.062298, -0.21651, -0.232895, -0.201918, -0.093162, -0.110372, 0.303864, -0.490739, 0.121735, 0.119093, 0.123476, 0.139382, 0.119354, 0.128152, 0.322962, 0.126067, 0.113539, 0.120338, 0.101992, 0.102286, 0.122013, 0.112862, 0.108326, 0.099477, 0.134067, 0.1409]"
COC(=O)c1c(S(N)(=O)=O)c2ccccc2n1C,"[-0.128765, -0.241216, 0.556927, -0.489356, 0.008654, -0.269006, 1.270148, -0.78321, -0.606501, -0.613941, 0.021334, -0.12867, -0.113756, -0.089116, -0.185966, 0.114644, 0.036096, -0.227875, 0.114434, 0.108441, 0.114007, 0.358716, 0.358667, 0.106896, 0.108259, 0.106451, 0.120612, 0.127141, 0.128078, 0.117873]"
Cc1c(C)c(N2CCNCC2)c(C)c2c1NC(=O)CC(C)O2,"[-0.355283, 0.011745, 0.013409, -0.351628, 0.049272, -0.186449, -0.049102, -0.006465, -0.440925, -0.005939, -0.049077, -0.021501, -0.348757, 0.101716, 0.043151, -0.410755, 0.586686, -0.585403, -0.343837, 0.274414, -0.404244, -0.241155, 0.114331, 0.12422, 0.116195, 0.108268, 0.102149, 0.108363, 0.050995, 0.075285, 0.038279, 0.067709, 0.252157, 0.067222, 0.038657, 0.050395, 0.076179, 0.116038, 0.11574, 0.10825, 0.301697, 0.138728, 0.138147, 0.041035, 0.121724, 0.123594, 0.124768]"
S=c1nc(NCc2ccccc2)nc(NCC)[nH]1,"[-0.58826, 0.474726, -0.551329, 0.58689, -0.371411, -0.007876, 0.067459, -0.148112, -0.091703, -0.102758, -0.090337, -0.145387, -0.636456, 0.578683, -0.40681, 0.076624, -0.355229, -0.423557, 0.307065, 0.083542, 0.082559, 0.112612, 0.105108, 0.105182, 0.102518, 0.112196, 0.310591, 0.068573, 0.071463, 0.12475, 0.116454, 0.116104, 0.316125]"
[N+](C1C2c3c(cccc3)C2C([N+](C)(C)C)C1)(C)(C)C,"[0.226617, 0.075909, -0.095303, 0.012389, 0.011189, -0.126304, -0.080284, -0.078998, -0.130472, -0.096389, 0.076063, 0.22757, -0.270263, -0.269316, -0.266688, -0.244608, -0.270443, -0.267295, -0.266328, 0.09211, 0.103005, 0.116212, 0.114807, 0.114918, 0.11838, 0.102681, 0.092163, 0.146901, 0.161042, 0.148178, 0.159289, 0.153652, 0.15184, 0.147835, 0.15385, 0.156689, 0.119939, 0.101418, 0.158026, 0.148016, 0.155472, 0.152054, 0.158735, 0.152448, 0.14557, 0.147631, 0.160093]"
N#CC1CN(Cc2ccc(-c3c(F)cccc3F)o2)CCO1,"[-0.429869, 0.266051, 0.169512, -0.108974, -0.189693, -0.107442, 0.210684, -0.250123, -0.22807, 0.206215, -0.221792, 0.295383, -0.144467, -0.261417, -0.028768, -0.262185, 0.29888, -0.142447, -0.18212, -0.084352, 0.03885, -0.302462, 0.083479, 0.075262, 0.101652, 0.105447, 0.075947, 0.150406, 0.149112, 0.146002, 0.116579, 0.147421, 0.086897, 0.073265, 0.059063, 0.088076]"
NC(=O)[C@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21,"[-0.708533, 0.605714, -0.586566, -0.113804, -0.188002, 0.035176, 0.648463, -0.554919, -0.531571, -0.405057, 0.240365, -0.28546, 0.192033, -0.130461, -0.27323, 0.142477, -0.097496, -0.097228, 0.352593, 0.34603, 0.089482, 0.107118, 0.108369, 0.090974, 0.434152, 0.291872, 0.142461, 0.145048]"
Cc1oc(C)c(C(=O)O)c1COc1ccc(C(=O)O)cc1,"[-0.405847, 0.238663, -0.193167, 0.305192, -0.43225, -0.306152, 0.684392, -0.549398, -0.561062, -0.099304, 0.056627, -0.246242, 0.290647, -0.218563, -0.058996, -0.127589, 0.65039, -0.602684, -0.562775, -0.045979, -0.235104, 0.139929, 0.142115, 0.145105, 0.148633, 0.159216, 0.150993, 0.424912, 0.086841, 0.093496, 0.139217, 0.113025, 0.441168, 0.116598, 0.11795]"
CC1CC1c1ccc(CN(CC(N)=O)Cc2cccs2)o1,"[-0.340426, 0.041732, -0.269345, -0.1196, 0.21819, -0.279522, -0.244728, 0.184175, -0.109412, -0.161435, -0.183709, 0.62961, -0.689916, -0.609067, -0.061931, 0.01204, -0.188293, -0.118987, -0.201893, 0.062635, -0.204967, 0.103975, 0.10908, 0.105525, 0.073498, 0.116298, 0.119874, 0.109123, 0.147021, 0.141054, 0.084098, 0.092841, 0.110806, 0.097306, 0.306582, 0.347063, 0.078516, 0.093236, 0.130185, 0.119294, 0.149474]"
CCCn1ccnc1-c1cn(C(Cc2ccccc2)C(N)=O)nn1,"[-0.324049, -0.097221, -0.023995, 0.010899, -0.133536, -0.045458, -0.440898, 0.206777, 0.054802, -0.132425, 0.114272, -0.024591, -0.212932, 0.108265, -0.163584, -0.095466, -0.109228, -0.095553, -0.146326, 0.586137, -0.694026, -0.540639, -0.139479, -0.24265, 0.105262, 0.105184, 0.105291, 0.076786, 0.076559, 0.080688, 0.080119, 0.124015, 0.11645, 0.156815, 0.105209, 0.106632, 0.107397, 0.107502, 0.101985, 0.100366, 0.103851, 0.116231, 0.346781, 0.357785]"
Cc1cccc(C)c1OCc1nnc(SCC(C)(C)O)n1N,"[-0.358908, 0.066131, -0.160447, -0.111802, -0.165842, 0.06718, -0.35721, 0.112647, -0.255426, -0.000565, 0.168712, -0.301918, -0.302509, 0.160382, -0.05036, -0.212073, 0.442713, -0.434781, -0.441636, -0.606551, 0.087853, -0.525265, 0.11904, 0.122985, 0.119228, 0.10839, 0.104483, 0.107589, 0.113387, 0.120333, 0.118355, 0.108738, 0.080708, 0.120915, 0.131372, 0.124601, 0.120089, 0.121251, 0.119328, 0.128904, 0.11355, 0.388697, 0.293762, 0.293971]"
Clc1cc(CCC2OC(C)c3c(=O)[nH][nH]c3C2)ccc1,"[-0.146501, 0.165544, -0.223079, 0.134661, -0.16927, -0.185587, 0.214626, -0.340955, 0.263499, -0.407664, -0.266205, 0.506391, -0.564408, -0.342614, -0.263849, 0.21399, -0.266151, -0.171367, -0.06875, -0.179376, 0.128617, 0.085408, 0.08982, 0.091722, 0.087254, 0.034312, 0.056192, 0.127303, 0.113117, 0.121006, 0.298741, 0.283071, 0.116452, 0.117567, 0.110454, 0.109972, 0.126056]"
CCc1c(C(=O)NCc2ccccn2)c(C2CC2)nn1-c1ccccc1,"[-0.317248, -0.137846, 0.152038, -0.291161, 0.564836, -0.566152, -0.41018, -0.038298, 0.232424, -0.18362, -0.033226, -0.163722, 0.097473, -0.391344, 0.167465, -0.057865, -0.212865, -0.231769, -0.354725, 0.074744, 0.151922, -0.168724, -0.078538, -0.104562, -0.079645, -0.163899, 0.106884, 0.095742, 0.10905, 0.088286, 0.106357, 0.278916, 0.095843, 0.089355, 0.125231, 0.111509, 0.117013, 0.081744, 0.094583, 0.116622, 0.114087, 0.117841, 0.114398, 0.125982, 0.109574, 0.106915, 0.110873, 0.127681]"
COCCc1ncc(-c2c(C)c(C3CC3(C)C)nc(N)c2C#N)cn1,"[-0.130097, -0.262096, 0.075411, -0.265403, 0.425874, -0.403258, 0.111025, -0.035658, 0.044043, -0.020392, -0.353554, 0.252973, -0.149868, -0.29176, 0.232708, -0.382113, -0.381393, -0.456038, 0.433783, -0.656516, -0.184891, 0.286418, -0.46068, 0.105225, -0.388243, 0.076825, 0.077349, 0.097097, 0.044614, 0.047758, 0.120242, 0.12244, 0.102514, 0.112998, 0.121967, 0.120225, 0.102846, 0.116345, 0.121197, 0.114191, 0.1104, 0.10702, 0.115827, 0.107826, 0.115148, 0.348699, 0.348833, 0.102143]"
CN1CCC2C(C1)c1c[nH]c(Br)c1N2C,"[-0.230964, -0.187576, -0.012525, -0.209972, 0.107633, -0.033433, -0.050401, -0.090651, -0.081246, -0.274594, 0.047274, -0.10969, 0.010164, -0.156928, -0.223409, 0.073731, 0.096078, 0.095726, 0.042688, 0.064691, 0.090701, 0.087237, 0.048731, 0.068743, 0.070989, 0.043685, 0.117015, 0.313413, 0.081322, 0.102711, 0.098859]"
[N+]1(=C2C3=NC=NC3=CC=C2)C=CN(Cc2ccccc2)C=C1,"[0.17101, 0.092994, 0.109546, -0.409908, 0.232414, -0.418116, 0.143164, -0.083985, -0.054603, -0.18509, -0.044948, 0.008865, 0.09697, -0.095981, 0.056216, -0.146759, -0.08256, -0.078336, -0.07744, -0.149577, 0.009187, -0.028889, 0.114534, 0.145767, 0.129148, 0.122344, 0.151261, 0.156329, 0.122686, 0.126248, 0.109721, 0.116234, 0.112592, 0.115113, 0.110816, 0.165522, 0.137509]"
Nc1ncnc2nc(C3CCCCN3Cc3ccc(F)cc3)ccc12,"[-0.640064, 0.469203, -0.515476, 0.289151, -0.488363, 0.386721, -0.436698, 0.251579, 0.041641, -0.164463, -0.112242, -0.147487, -0.030387, -0.21081, -0.075558, 0.061842, -0.118833, -0.236574, 0.296245, -0.173806, -0.23409, -0.100454, -0.188052, -0.03547, -0.170272, 0.352602, 0.345621, 0.078718, 0.059399, 0.093274, 0.078454, 0.068257, 0.068018, 0.069232, 0.074992, 0.05697, 0.070387, 0.05974, 0.086569, 0.110457, 0.139975, 0.1393, 0.102793, 0.121108, 0.106847]"
Cc1cccc2c(Sc3ccccc3S(C)(=O)=O)ncnc12,"[-0.370468, 0.103229, -0.134861, -0.076818, -0.124338, -0.046584, 0.213634, -0.040664, 0.057879, -0.119425, -0.053556, -0.086027, -0.073594, -0.153711, 1.145273, -0.527656, -0.58361, -0.594565, -0.39293, 0.261055, -0.382237, 0.17848, 0.122736, 0.121933, 0.12379, 0.116939, 0.114955, 0.084335, 0.123424, 0.118813, 0.117965, 0.129235, 0.192299, 0.174011, 0.174559, 0.086502]"
[O-][N+](=O)c1cc2c(cc1)OC(C)(C)C=C2C(=NC(=O)N)N(C)C,"[-0.40343, 0.5841, -0.411874, 0.023596, -0.137116, -0.045538, 0.27413, -0.202567, -0.089605, -0.253518, 0.397051, -0.429284, -0.428824, -0.207872, -0.014167, 0.35037, -0.591631, 0.764143, -0.635005, -0.743795, -0.032014, -0.226343, -0.229991, 0.128183, 0.142219, 0.132423, 0.131496, 0.129961, 0.131596, 0.130071, 0.1326, 0.126951, 0.138675, 0.341199, 0.349924, 0.116559, 0.120682, 0.109378, 0.108376, 0.102586, 0.116306]"
CCOC(=O)c1nnn(-c2nonc2OC)c1-c1ccccc1,"[-0.364675, 0.125142, -0.27598, 0.575167, -0.528202, -0.073453, -0.185058, -0.091148, 0.08339, 0.141922, -0.217309, 0.092438, -0.311889, 0.274501, -0.161563, -0.130385, 0.109924, 0.039546, -0.117256, -0.084801, -0.089479, -0.086474, -0.118354, 0.115786, 0.118015, 0.117396, 0.066251, 0.069731, 0.124323, 0.115231, 0.114877, 0.11317, 0.109034, 0.107089, 0.109289, 0.113802]"
Cn1c(=O)c2c(=O)c(Br)c(O)oc2c2ccccc12,"[-0.223689, -0.094356, 0.498785, -0.516393, -0.284001, 0.442662, -0.476722, -0.263523, -0.041081, 0.482347, -0.467853, -0.207846, 0.270742, -0.099809, -0.088539, -0.123753, -0.047147, -0.201059, 0.179794, 0.1357, 0.114509, 0.11423, 0.436966, 0.110917, 0.114012, 0.114351, 0.120756]"
O=C(OC1C2(C)C3(OC3)C(OC3C(C)=CCCC23C)C1)C,"[-0.559272, 0.682793, -0.302499, 0.163334, 0.014078, -0.375405, 0.136194, -0.278195, -0.104974, 0.13695, -0.308913, 0.106956, 0.087494, -0.363669, -0.197802, -0.102249, -0.171155, 0.09273, -0.375248, -0.260721, -0.501024, 0.054016, 0.108956, 0.112049, 0.121277, 0.111821, 0.109852, 0.060449, 0.033378, 0.116067, 0.111417, 0.114602, 0.094226, 0.073818, 0.078979, 0.069828, 0.086648, 0.108735, 0.112007, 0.116575, 0.105818, 0.109401, 0.161823, 0.156893, 0.151963]"
COc1ccc(OC)c(C2(CN)CC(C)(C)C2)c1,"[-0.130241, -0.224105, 0.237231, -0.238112, -0.220347, 0.174859, -0.187976, -0.132689, -0.021299, 0.107157, 0.014232, -0.680258, -0.259853, 0.247895, -0.385881, -0.379508, -0.258344, -0.251297, 0.105963, 0.091757, 0.092352, 0.11821, 0.118498, 0.092759, 0.092202, 0.105834, 0.05929, 0.063535, 0.281001, 0.271399, 0.091449, 0.088632, 0.103984, 0.104032, 0.096753, 0.105349, 0.103377, 0.10302, 0.088386, 0.085978, 0.124778]"
NCc1ccc(F)c(CSc2ccccc2F)c1,"[-0.684493, 0.039924, 0.062467, -0.105222, -0.220074, 0.239056, -0.153197, -0.010159, -0.1619, -0.121055, -0.068052, -0.089451, -0.117532, -0.052006, -0.223784, 0.273133, -0.153991, -0.181951, 0.283596, 0.279949, 0.042911, 0.064153, 0.103818, 0.136362, 0.107567, 0.130891, 0.108286, 0.10953, 0.109212, 0.140043, 0.111971]"
CCOC(=O)c1c(O)n(C(C)C)c2ncccc2c1=O,"[-0.36592, 0.124722, -0.293259, 0.649238, -0.541421, -0.407325, 0.43413, -0.455913, -0.193397, 0.24777, -0.395701, -0.397515, 0.312378, -0.355583, 0.116393, -0.168431, -0.021374, -0.152407, 0.417418, -0.522552, 0.112648, 0.118012, 0.115675, 0.060991, 0.067576, 0.394299, 0.031935, 0.125323, 0.119383, 0.122793, 0.119047, 0.124834, 0.121789, 0.087548, 0.122504, 0.124391]"
O=C1OCCN1C(c1ccccn1)n1nnc2ccccc12,"[-0.560724, 0.663307, -0.298783, 0.059454, -0.045587, -0.277739, 0.143943, 0.181805, -0.166657, -0.026662, -0.149299, 0.107165, -0.360628, -0.001666, -0.073676, -0.265382, 0.104966, -0.13328, -0.108548, -0.074474, -0.160843, 0.081057, 0.086805, 0.088985, 0.088391, 0.079917, 0.097619, 0.109036, 0.119084, 0.123117, 0.087254, 0.127202, 0.111095, 0.112787, 0.130957]"
CN(C)C(=O)Cc1nc(-c2cc(Cl)sc2Cl)cs1,"[-0.231554, -0.080199, -0.222176, 0.500521, -0.568034, -0.308405, 0.216106, -0.385972, 0.196808, -0.009603, -0.211094, 0.058796, -0.054003, 0.063334, 0.010699, -0.02873, -0.264652, 0.07236, 0.103906, 0.111801, 0.093636, 0.10512, 0.102038, 0.117788, 0.143331, 0.145898, 0.152937, 0.169344]"
C1=CC(CSc2cncc(N3CCCNCC3)c2)C=C1,"[-0.112246, -0.160068, 0.047057, -0.159643, -0.123503, 0.035468, 0.016898, -0.315621, -0.021102, 0.144318, -0.190073, -0.017632, -0.182376, 0.019258, -0.438616, -0.008046, -0.059894, -0.189107, -0.162499, -0.113163, 0.116014, 0.11324, 0.098562, 0.103075, 0.104544, 0.088634, 0.086468, 0.079892, 0.056063, 0.077489, 0.083553, 0.060641, 0.057375, 0.235743, 0.075489, 0.059407, 0.055988, 0.084913, 0.127416, 0.112511, 0.113575]"
N#Cc1ncn(C(=O)c2ccc(Cl)cc2)c1C#N,"[-0.375232, 0.273554, 0.11632, -0.351389, 0.167233, -0.12561, 0.522634, -0.418505, -0.069911, -0.085905, -0.145121, 0.174194, -0.113997, -0.149184, -0.067565, 0.073438, 0.254915, -0.367098, 0.14054, 0.127015, 0.142673, 0.143859, 0.133142]"
CC1(C)CCCN1S(=O)(=O)c1sccc1Br,"[-0.424489, 0.33945, -0.417573, -0.191808, -0.132147, 0.007276, -0.368744, 1.147692, -0.574303, -0.547211, -0.263592, 0.176117, -0.143255, -0.157101, 0.109692, -0.055816, 0.119797, 0.117676, 0.127521, 0.111112, 0.114463, 0.122575, 0.086252, 0.093861, 0.078381, 0.083546, 0.064487, 0.061561, 0.168519, 0.146061]"
COc1ccc(C2=Nn3c(CN)nnc3-c3ccccc3C2)cc1,"[-0.135631, -0.208453, 0.271255, -0.239441, -0.090403, -0.014667, 0.245767, -0.290921, 0.050297, 0.204155, 0.004272, -0.664938, -0.316039, -0.302018, 0.182314, -0.028517, -0.098777, -0.10188, -0.084043, -0.153527, 0.093442, -0.255528, -0.09627, -0.209706, 0.098908, 0.112369, 0.099187, 0.12425, 0.113756, 0.088936, 0.08816, 0.287039, 0.290503, 0.113345, 0.112232, 0.10841, 0.114508, 0.118961, 0.12253, 0.112274, 0.133892]"
NC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,"[-0.688273, 0.566532, -0.580563, -0.033253, -0.186812, -0.188314, -0.040406, -0.045779, 0.281832, -0.33714, 0.114146, -0.17164, 0.772573, -0.245116, -0.25514, -0.248339, -0.077257, 0.05479, -0.056053, 0.346865, 0.354009, 0.14166, 0.139131, 0.129786, 0.106736, 0.146027]"
CCOC(=O)C1=NC2=CC3Oc4ccccc4C3=CC2=C1,"[-0.366758, 0.125543, -0.276323, 0.566886, -0.511181, 0.152725, -0.419207, 0.158306, -0.137505, 0.170241, -0.262059, 0.236755, -0.216052, -0.060417, -0.134745, -0.098393, -0.06245, 0.020055, -0.181754, 0.067052, -0.250306, 0.116004, 0.118185, 0.119124, 0.067956, 0.066007, 0.149015, 0.097563, 0.137268, 0.10663, 0.108991, 0.114895, 0.130005, 0.147947]"
O=C(O)C(Br)(Cc1cnc2ccccn12)P(=O)(O)O,"[-0.519454, 0.642999, -0.479159, -0.205656, -0.067202, -0.214191, 0.044384, -0.061384, -0.487122, 0.299754, -0.198858, -0.064655, -0.15857, 0.006335, -0.010418, 1.322066, -0.768349, -0.658053, -0.666712, 0.408694, 0.134698, 0.133304, 0.123141, 0.147063, 0.126427, 0.134182, 0.132213, 0.473555, 0.43097]"
Nc1c(Cl)cnn1C(c1cccs1)C1CC1,"[-0.658299, 0.248331, -0.092303, -0.093212, -0.071446, -0.302983, 0.014611, 0.084151, -0.035759, -0.178845, -0.11962, -0.196505, 0.09162, -0.051596, -0.230113, -0.229327, 0.314593, 0.328536, 0.13567, 0.085745, 0.130456, 0.125455, 0.151714, 0.091028, 0.117916, 0.111872, 0.112473, 0.11584]"
O=C(O)C1(c2ccoc2Br)CCOCC1,"[-0.551838, 0.62765, -0.540071, 0.027681, -0.049631, -0.229329, 0.033421, -0.150423, 0.130454, -0.051674, -0.200539, 0.070835, -0.294274, 0.076838, -0.215235, 0.425195, 0.149851, 0.121934, 0.096787, 0.099341, 0.048279, 0.072674, 0.047337, 0.06186, 0.099852, 0.093025]"
NC(=O)C1Sc2[nH]c(=O)sc2C2c3ccccc3OC(=O)C12,"[-0.684584, 0.606626, -0.561152, -0.121562, -0.047535, 0.114593, -0.364863, 0.49627, -0.509427, -0.03262, -0.11008, -0.003401, -0.034807, -0.116172, -0.109856, -0.076006, -0.19514, 0.209586, -0.264004, 0.593917, -0.480779, -0.164337, 0.359533, 0.353973, 0.118103, 0.344724, 0.093299, 0.09791, 0.111372, 0.110348, 0.141346, 0.124726]"
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)C(=O)CC[C@@](C)(C(=O)O)[C@@H]1C[C@@H]3O,"[-0.292908, -0.004646, 0.398137, -0.445264, -0.054415, -0.217757, 0.001082, -0.139131, -0.158923, -0.02366, 0.02389, -0.384208, 0.438925, -0.467603, -0.267613, -0.156475, 0.024391, -0.368535, 0.640937, -0.559051, -0.528281, -0.049868, -0.221631, 0.222887, -0.554059, 0.141566, 0.143499, 0.101957, 0.088762, 0.070496, 0.070945, 0.081129, 0.080644, 0.085276, 0.058386, 0.118848, 0.108425, 0.10895, 0.120277, 0.126837, 0.095657, 0.08792, 0.119895, 0.128115, 0.119088, 0.428049, 0.073541, 0.099165, 0.088676, 0.032992, 0.364682]"
O=C(C(c1ccccc1)n1nnc(-c2ccccc2)n1)N1CCOCC1,"[-0.528405, 0.448252, -0.070017, 0.046166, -0.12742, -0.081767, -0.09023, -0.088734, -0.135943, 0.244845, -0.094811, -0.281424, 0.253672, 0.023688, -0.111647, -0.095769, -0.089141, -0.09465, -0.113691, -0.34514, -0.152542, -0.069558, 0.033165, -0.294369, 0.029528, -0.079624, 0.113647, 0.11283, 0.11119, 0.105042, 0.108399, 0.111842, 0.112531, 0.110861, 0.105058, 0.107475, 0.109437, 0.107069, 0.084897, 0.060578, 0.08513, 0.08576, 0.058193, 0.091125, 0.084502]"
O=C1C2=C(C(=O)CCC2)C2(Oc3c4c(cccc4ccc3)O2)C=C1,"[-0.443868, 0.432876, 0.038925, -0.155723, 0.475698, -0.451758, -0.257568, -0.108399, -0.166608, 0.429102, -0.287087, 0.256108, -0.164556, 0.257164, -0.225643, -0.063406, -0.185546, 0.116194, -0.181453, -0.067469, -0.223827, -0.287308, -0.133422, -0.196022, 0.113299, 0.118177, 0.084616, 0.081179, 0.101184, 0.106024, 0.135449, 0.104219, 0.113725, 0.112014, 0.105987, 0.136135, 0.140715, 0.140874]"
CC(C)NS(=O)(=O)Cc1cnc(C(C)C)s1,"[-0.400161, 0.274689, -0.389112, -0.589618, 1.202795, -0.58704, -0.600881, -0.338726, 0.01304, -0.013484, -0.37533, 0.184032, 0.072972, -0.361268, -0.35955, 0.009038, 0.114994, 0.112476, 0.117136, 0.050036, 0.110718, 0.115463, 0.120012, 0.316938, 0.165672, 0.158468, 0.125384, 0.080935, 0.111992, 0.115095, 0.107806, 0.113438, 0.114615, 0.107424]"
O=C(O)c1ccc(C(F)F)c(Br)c1,"[-0.554602, 0.647376, -0.533874, -0.041698, -0.076976, -0.091894, -0.060602, 0.428379, -0.211481, -0.227265, 0.087602, -0.094558, -0.125039, 0.425898, 0.125095, 0.127217, 0.043867, 0.132556]"
CC1(O)CC(c2nc(Br)c3c(N)nccn23)C1,"[-0.44635, 0.422078, -0.594814, -0.23903, -0.023959, 0.250783, -0.43783, 0.120263, -0.074855, -0.084324, 0.435714, -0.633288, -0.473787, 0.032617, -0.131511, 0.032287, -0.281907, 0.12599, 0.122234, 0.116787, 0.383268, 0.111091, 0.098234, 0.078128, 0.349348, 0.31965, 0.103374, 0.119235, 0.106182, 0.094394]"
O=C1CCC2(C(=O)OCc3ccccc3)CCCN12,"[-0.569316, 0.538818, -0.258542, -0.167524, 0.106566, 0.543781, -0.514329, -0.282742, 0.025429, 0.066865, -0.140579, -0.094652, -0.103887, -0.093012, -0.148388, -0.185096, -0.13281, -0.004465, -0.226994, 0.123313, 0.122995, 0.09607, 0.094248, 0.083446, 0.082772, 0.111365, 0.105064, 0.106522, 0.105512, 0.110616, 0.092207, 0.093198, 0.080573, 0.082856, 0.083076, 0.067041]"
O=C(O)CC(CN1CCc2ccccc2C1)c1ccccn1,"[-0.566176, 0.707201, -0.571542, -0.310049, -0.033566, -0.064532, -0.185539, -0.029641, -0.187536, 0.063616, -0.15528, -0.109946, -0.11214, -0.154089, 0.037962, -0.062972, 0.231989, -0.180648, -0.039827, -0.165087, 0.086388, -0.349982, 0.416508, 0.131695, 0.120913, 0.078147, 0.082045, 0.06148, 0.049063, 0.072833, 0.089511, 0.086898, 0.104083, 0.101884, 0.102823, 0.107567, 0.076566, 0.054336, 0.107792, 0.109752, 0.113562, 0.083942]"
CS(=O)(=O)N1CC(Oc2ncccc2F)C2OCCCC12,"[-0.529638, 1.23429, -0.58576, -0.589001, -0.36105, -0.064499, 0.146253, -0.261327, 0.300856, -0.394095, 0.076147, -0.161704, -0.170888, 0.158245, -0.132673, 0.099177, -0.269768, 0.071631, -0.156644, -0.186766, 0.085225, 0.180562, 0.184069, 0.183581, 0.077117, 0.094027, 0.057213, 0.0871, 0.119109, 0.145209, 0.05365, 0.065205, 0.046203, 0.078544, 0.081599, 0.095865, 0.085747, 0.05719]"
O=C1[C@H]2C3=CC[C@@H]4[C@@H]([C@@]3(C[C@H]2O)CC1)CC[C@]1(C)[C@@H](O)CC[C@@H]41,"[-0.507972, 0.504883, -0.228819, 0.019615, -0.159788, -0.140938, -0.034201, -0.043649, 0.089011, -0.255805, 0.271262, -0.563589, -0.152603, -0.253828, -0.149784, -0.173114, 0.080258, -0.37981, 0.216173, -0.583302, -0.211282, -0.156796, -0.041585, 0.110067, 0.097613, 0.080645, 0.078125, 0.058218, 0.050978, 0.088396, 0.103824, 0.02716, 0.374231, 0.081599, 0.079629, 0.111424, 0.116708, 0.072294, 0.076618, 0.073961, 0.068224, 0.111697, 0.10925, 0.110837, 0.043891, 0.371428, 0.081609, 0.079772, 0.072116, 0.071246, 0.054098]"
Clc1cc(NN2C(=S)NC(C)C2C)ccc1,"[-0.146615, 0.178653, -0.282309, 0.235558, -0.3032, -0.060314, 0.352343, -0.552235, -0.387106, 0.174222, -0.392244, 0.101146, -0.387428, -0.202731, -0.047458, -0.209909, 0.142419, 0.26386, 0.330853, 0.057273, 0.119586, 0.120826, 0.120617, 0.06419, 0.12084, 0.119983, 0.120036, 0.11311, 0.110875, 0.125158]"
Cn1nc(N)c2c(-c3ccc(Cl)cc3)c(C#N)c(N)nc12,"[-0.23321, 0.119276, -0.452203, 0.37483, -0.651145, -0.248265, 0.119612, 0.044426, -0.104191, -0.152827, 0.157361, -0.134698, -0.149592, -0.105094, -0.195525, 0.288116, -0.467778, 0.455072, -0.657699, -0.506184, 0.27013, 0.116526, 0.127072, 0.118403, 0.339675, 0.315224, 0.120467, 0.135215, 0.131864, 0.125208, 0.349228, 0.350708]"
Cn1cnc(S(=O)(=O)N2CCCc3c(F)cc(F)cc32)c1Cl,"[-0.233602, 0.037464, 0.106674, -0.357203, -0.120932, 1.133051, -0.541317, -0.538356, -0.319063, -0.008564, -0.142668, -0.13385, -0.123873, 0.284779, -0.148863, -0.389833, 0.343995, -0.157992, -0.356302, 0.209764, 0.120435, -0.021878, 0.125563, 0.123967, 0.140455, 0.132964, 0.071919, 0.095152, 0.089563, 0.091842, 0.091302, 0.08393, 0.172877, 0.138599]"
Cc1cc(NS(=O)(=O)c2cn(C)c(C)n2)ncc1N,"[-0.359083, 0.107927, -0.302038, 0.394066, -0.549907, 1.213771, -0.594345, -0.592168, -0.052617, -0.10207, 0.032707, -0.224611, 0.342592, -0.418336, -0.449296, -0.398606, -0.012536, 0.146371, -0.658534, 0.124543, 0.122561, 0.116616, 0.132393, 0.317568, 0.149047, 0.135226, 0.119552, 0.118987, 0.155216, 0.137393, 0.138742, 0.09542, 0.303208, 0.310243]"
O=c1oc2c3c(c4c(c2cc1)cccc4)CCC(=O)O3,"[-0.52969, 0.602841, -0.224036, 0.17361, 0.108734, -0.030487, 0.020386, 0.039375, -0.079274, -0.002975, -0.279864, -0.138612, -0.094401, -0.094188, -0.133067, -0.130583, -0.285642, 0.64035, -0.512909, -0.246435, 0.120197, 0.155495, 0.108831, 0.11078, 0.108252, 0.1027, 0.105038, 0.105248, 0.139443, 0.140881]"
O=C(CN1CCCCC1)CC(O)(C(F)(F)F)C(F)(F)F,"[-0.466001, 0.511567, -0.179897, -0.18126, -0.020183, -0.145483, -0.115507, -0.150587, -0.031096, -0.35041, 0.014252, -0.520232, 0.695258, -0.21568, -0.228109, -0.237708, 0.721332, -0.236841, -0.223136, -0.227224, 0.105791, 0.121794, 0.054405, 0.050584, 0.080745, 0.073879, 0.066692, 0.064675, 0.069343, 0.077371, 0.059386, 0.073323, 0.164394, 0.13173, 0.392834]"
Clc1cc(NC(=O)NC2=NC(=O)C3N2CCC3)ccc1,"[-0.142133, 0.178499, -0.279164, 0.280246, -0.447016, 0.702466, -0.516423, -0.480352, 0.528655, -0.586537, 0.540552, -0.516746, 0.00891, -0.259724, -0.00677, -0.130141, -0.143404, -0.21801, -0.04423, -0.195109, 0.139829, 0.316818, 0.328451, 0.088653, 0.059392, 0.072948, 0.082205, 0.078943, 0.088518, 0.087695, 0.136328, 0.115752, 0.130898]"
Cc1ccc(C(C)Nc2ncc(Br)cc2N)o1,"[-0.407177, 0.269546, -0.284009, -0.263192, 0.150566, 0.147579, -0.38475, -0.401277, 0.284995, -0.38132, 0.012083, 0.045145, -0.145021, -0.218605, 0.166346, -0.642682, -0.195357, 0.137373, 0.130266, 0.130955, 0.14882, 0.146767, 0.076356, 0.119685, 0.113657, 0.118613, 0.268532, 0.098514, 0.137713, 0.316163, 0.303716]"
Nn1c(SCc2cnn(-c3ccccc3)c2)nnc1-c1ccco1,"[-0.531142, 0.099805, 0.166438, -0.073193, -0.146432, 0.006168, -0.048756, -0.300614, 0.145189, 0.150515, -0.166153, -0.076413, -0.114354, -0.078305, -0.18669, -0.128413, -0.304562, -0.275381, 0.13062, 0.142261, -0.200468, -0.193681, 0.028668, -0.164394, 0.300369, 0.30224, 0.121285, 0.124213, 0.130872, 0.11807, 0.111229, 0.106933, 0.109791, 0.122821, 0.142006, 0.154869, 0.14914, 0.125449]"
CCn1ccc(C2C(C(N)=O)=C(C)N=C3NC=NN23)n1,"[-0.35603, -0.000303, 0.173591, -0.081481, -0.273738, 0.120471, 0.084318, -0.315281, 0.602949, -0.700807, -0.597198, 0.346121, -0.390665, -0.582839, 0.447274, -0.343776, 0.160191, -0.304002, -0.016488, -0.36329, 0.117301, 0.110084, 0.120364, 0.093713, 0.079831, 0.132187, 0.14376, 0.088324, 0.295702, 0.340792, 0.115697, 0.134963, 0.12995, 0.351963, 0.136351]"
O=C1Nc2c(cccc2)N2C1=NN(c1ccc(C)cc1)C2,"[-0.532251, 0.499712, -0.376895, 0.147665, 0.0969, -0.190556, -0.099009, -0.106221, -0.189437, -0.144071, 0.143495, -0.285694, -0.014214, 0.146056, -0.177529, -0.140841, 0.13626, -0.371547, -0.145098, -0.201912, 0.053337, 0.334847, 0.123002, 0.107807, 0.10909, 0.127613, 0.115875, 0.111061, 0.114412, 0.114324, 0.114352, 0.10915, 0.113007, 0.078646, 0.078664]"
CCn1nc(C)c(C=Cc2ncc(C(=O)O)c(C(C)C)n2)c1C,"[-0.357309, 0.005193, 0.109673, -0.40244, 0.226035, -0.376445, -0.162719, -0.008909, -0.245277, 0.417981, -0.421227, 0.161554, -0.240014, 0.658158, -0.572578, -0.530085, 0.288892, 0.046892, -0.356729, -0.347839, -0.413149, 0.152364, -0.388637, 0.117865, 0.112381, 0.120639, 0.095253, 0.078824, 0.131218, 0.130276, 0.129911, 0.094403, 0.116281, 0.098279, 0.423433, 0.068214, 0.105541, 0.106303, 0.098343, 0.107503, 0.101974, 0.10932, 0.139237, 0.137752, 0.133663]"
O=C(O)C1COC(c2ccccc2Br)=N1,"[-0.536483, 0.651195, -0.558495, 0.017873, 0.027705, -0.278407, 0.410406, -0.044279, -0.085921, -0.097285, -0.061662, -0.137082, 0.092604, -0.105249, -0.485994, 0.425317, 0.106734, 0.094898, 0.085902, 0.120836, 0.11472, 0.115658, 0.127008]"
CCN(CC)CC(C)NC(=O)C1CCCC(C)C1N,"[-0.357135, 0.019438, -0.210304, 0.015527, -0.358692, -0.097778, 0.206805, -0.389869, -0.461262, 0.539597, -0.554114, -0.154627, -0.145671, -0.126069, -0.152137, 0.03205, -0.364322, 0.164868, -0.726546, 0.103769, 0.101094, 0.102333, 0.061733, 0.042931, 0.056175, 0.056676, 0.108147, 0.106741, 0.100788, 0.055386, 0.082076, 0.050907, 0.117005, 0.11162, 0.106333, 0.290902, 0.096613, 0.068004, 0.074506, 0.068745, 0.058795, 0.072841, 0.071455, 0.054025, 0.099258, 0.108246, 0.101784, 0.029803, 0.281976, 0.279574]"
O=c1c2c(O)cc3c(c2n(C)c2c1cccc2)C1C(O3)C(O)(C)CO1,"[-0.500243, 0.414371, -0.274578, 0.370651, -0.458316, -0.4116, 0.280048, -0.237986, 0.182169, -0.037212, -0.219899, 0.158403, -0.124627, -0.076545, -0.129196, -0.061609, -0.20352, 0.134297, 0.055202, -0.247769, 0.316891, -0.574374, -0.42082, -0.037512, -0.298878, 0.408676, 0.159927, 0.115599, 0.115909, 0.111235, 0.112696, 0.108262, 0.104903, 0.119617, 0.05727, 0.086595, 0.370822, 0.129264, 0.124259, 0.12338, 0.087354, 0.066881]"
CCC(C(=O)O)n1c(-c2ccco2)c(C(=O)O)sc1=O,"[-0.322642, -0.123884, -0.018081, 0.625175, -0.530049, -0.521429, -0.143684, 0.143037, 0.127081, -0.166838, -0.196287, 0.041598, -0.151488, -0.223946, 0.664226, -0.542232, -0.538849, 0.058756, 0.423603, -0.473212, 0.115837, 0.110739, 0.108973, 0.091208, 0.096068, 0.098105, 0.384376, 0.160222, 0.149575, 0.125168, 0.428875]"
Cc1ccc2c(c1)=NC(N1CCC(C(=O)N3CCOCC3)CC1)N=2,"[-0.385025, 0.191955, -0.110917, -0.146002, 0.215651, 0.220302, -0.239565, -0.426102, 0.310993, -0.240571, -0.029852, -0.149704, -0.088073, 0.475039, -0.546991, -0.189623, -0.078191, 0.032793, -0.298172, 0.033622, -0.060644, -0.166838, -0.018827, -0.418964, 0.127024, 0.129491, 0.129373, 0.120864, 0.125701, 0.131999, 0.064481, 0.057397, 0.070152, 0.080501, 0.085711, 0.075381, 0.080716, 0.090211, 0.054968, 0.08109, 0.080695, 0.058305, 0.097619, 0.07584, 0.081417, 0.087728, 0.074436, 0.052606]"
O=S(=O)(C=Cc1ccccc1)N1CCO[C@H](Cc2ccccc2)C1,"[-0.569003, 1.135627, -0.57394, -0.319973, -0.024649, 0.090755, -0.140595, -0.093041, -0.094051, -0.093844, -0.136303, -0.300777, -0.060003, 0.042904, -0.297311, 0.187404, -0.233281, 0.116216, -0.165837, -0.096625, -0.118934, -0.096478, -0.149757, -0.099833, 0.160564, 0.125331, 0.113736, 0.109126, 0.107732, 0.109819, 0.113311, 0.098142, 0.065462, 0.060787, 0.084227, 0.041648, 0.097581, 0.104456, 0.106486, 0.101448, 0.102826, 0.101963, 0.104521, 0.077053, 0.105109]"
COCC(C)Nc1ncnc(Sc2cccc3cccnc23)c1N,"[-0.133518, -0.263323, 0.003304, 0.177531, -0.389261, -0.385816, 0.3391, -0.45183, 0.26913, -0.441422, 0.164131, -0.132723, 0.012299, -0.099627, -0.085493, -0.12952, 0.038386, -0.082658, -0.150686, 0.110097, -0.330611, 0.158626, 0.067289, -0.665492, 0.078283, 0.072197, 0.097245, 0.069057, 0.057157, 0.062328, 0.114981, 0.122655, 0.116193, 0.282418, 0.076643, 0.116276, 0.115754, 0.114208, 0.121244, 0.122093, 0.089297, 0.271297, 0.302763]"
S(=O)(=O)(c1ccc(C)cc1)C1=C(C(=O)C)CS(=O)(=O)C1,"[1.043589, -0.560917, -0.553331, -0.127994, -0.072295, -0.151656, 0.194017, -0.384227, -0.151919, -0.073641, -0.127391, 0.026938, 0.526617, -0.450684, -0.487522, -0.334291, 1.165746, -0.588486, -0.582679, -0.325745, 0.118223, 0.123884, 0.130713, 0.124315, 0.126788, 0.122143, 0.123274, 0.145262, 0.153797, 0.178281, 0.175149, 0.172247, 0.153809, 0.167986]"
NC(=O)N1CCC2(CC1)CC(C(=O)NC1CC1)Oc1ccccc12,"[-0.755572, 0.687056, -0.64567, -0.261165, 0.003076, -0.199686, 0.138588, -0.20737, -0.007025, -0.253184, 0.097144, 0.499603, -0.580236, -0.40406, 0.14878, -0.266941, -0.263838, -0.265317, 0.225494, -0.218377, -0.087741, -0.134857, -0.122256, -0.073956, 0.365325, 0.334311, 0.075693, 0.065675, 0.082678, 0.100523, 0.093306, 0.092354, 0.08429, 0.063165, 0.110794, 0.099872, 0.075792, 0.293392, 0.089227, 0.121271, 0.118696, 0.120364, 0.119198, 0.129496, 0.106353, 0.103258, 0.102478]"
Cc1csc(Nc2ccc(Cl)cc2)[n+]1C(=O)c1cccs1,"[-0.400443, 0.255152, -0.281869, 0.153919, 0.318455, -0.330381, 0.185442, -0.151121, -0.131184, 0.160338, -0.108104, -0.132157, -0.139166, -0.209944, 0.543501, -0.434005, -0.169689, -0.071522, -0.103568, -0.129663, 0.1453, 0.139105, 0.148066, 0.156254, 0.202364, 0.354711, 0.137566, 0.144782, 0.143425, 0.138052, 0.149774, 0.147016, 0.169593]"
O1c2c(ccc3c2C(O)N(C)c2c-3ccc3c2cc2c(c3)OCO2)OC1,"[-0.23771, 0.132584, 0.155569, -0.204693, -0.146395, 0.021613, -0.126425, 0.320947, -0.544796, -0.24949, -0.212921, 0.089622, -0.026868, -0.133635, -0.159995, 0.072168, 0.001009, -0.254103, 0.164148, 0.163816, -0.262767, -0.248306, 0.218754, -0.245854, -0.255496, 0.217444, 0.135847, 0.106955, 0.02901, 0.390377, 0.085788, 0.09618, 0.108401, 0.102801, 0.112115, 0.137362, 0.142343, 0.076602, 0.077011, 0.075569, 0.075418]"
COC(=O)C1NCC(C)c2c1ccc(Cl)c2Cl,"[-0.124252, -0.254151, 0.572657, -0.517113, -0.019378, -0.441746, -0.013905, 0.015185, -0.36154, 0.006171, 0.01657, -0.12488, -0.141636, 0.089097, -0.113294, 0.039432, -0.082503, 0.108969, 0.114259, 0.105081, 0.089808, 0.254346, 0.072055, 0.079681, 0.063774, 0.0998, 0.109076, 0.113811, 0.111868, 0.132755]"
O=C(N1CC(c2ccccn2)C1)C1(c2ccccc2)CC12CCCC2,"[-0.539617, 0.490205, -0.215555, -0.041989, -0.070896, 0.23785, -0.193482, -0.03432, -0.164657, 0.099525, -0.390664, -0.043363, -0.082875, 0.077964, -0.147706, -0.093788, -0.11194, -0.095363, -0.138066, -0.318889, 0.16417, -0.16928, -0.117536, -0.113746, -0.17387, 0.080951, 0.092338, 0.094353, 0.119714, 0.113045, 0.119356, 0.083278, 0.075574, 0.083566, 0.10145, 0.101843, 0.102921, 0.1056, 0.114218, 0.122557, 0.120362, 0.076747, 0.069046, 0.064195, 0.065808, 0.066087, 0.064042, 0.080507, 0.070331]"
COc1ccccc1/C=C/C1CN(Cc2ccc(Cl)cc2)CCO1,"[-0.123164, -0.248955, 0.203202, -0.211619, -0.086491, -0.118708, -0.126136, 0.003962, -0.125025, -0.170405, 0.177353, -0.106906, -0.188898, -0.075855, 0.075647, -0.130801, -0.160065, 0.151179, -0.153032, -0.160016, -0.112885, -0.067948, 0.050545, -0.300595, 0.104351, 0.076312, 0.088484, 0.12867, 0.104575, 0.102284, 0.103936, 0.107073, 0.110805, 0.053259, 0.074073, 0.087483, 0.080311, 0.060611, 0.114422, 0.126214, 0.126661, 0.110522, 0.074704, 0.062666, 0.074581, 0.033622]"
CN(C)CC1=C(CN(C)C)C2c3ccccc3C1c1ccccc12,"[-0.228685, -0.136369, -0.219857, -0.05663, -0.006759, -0.006551, -0.058063, -0.139922, -0.219418, -0.226415, -0.071714, 0.034914, -0.151526, -0.108507, -0.112468, -0.142486, 0.041499, -0.074094, 0.036022, -0.148895, -0.113187, -0.108785, -0.143118, 0.039243, 0.096598, 0.098104, 0.073463, 0.086677, 0.097729, 0.075313, 0.049315, 0.075573, 0.049651, 0.07582, 0.086857, 0.075164, 0.098656, 0.09623, 0.072978, 0.098078, 0.089848, 0.110041, 0.099403, 0.100696, 0.108291, 0.089667, 0.108814, 0.101135, 0.097417, 0.110252]"
CN1CC(CO)CC2c3cccc4c3C(C=N4)CC12,"[-0.230317, -0.190502, -0.05684, -0.014496, 0.084163, -0.547277, -0.181126, -0.043431, 0.053238, -0.163979, -0.098147, -0.179211, 0.17586, -0.056634, -0.03616, 0.112192, -0.386405, -0.208241, 0.096997, 0.096656, 0.10187, 0.075902, 0.040495, 0.075234, 0.061648, 0.042998, 0.040227, 0.368726, 0.08252, 0.07861, 0.064404, 0.107086, 0.103809, 0.119154, 0.098619, 0.098647, 0.093889, 0.090911, 0.028908]"
CC(=O)c1cc(C#N)c(SCOc2ccccc2)nc1C,"[-0.482718, 0.536923, -0.471864, -0.144234, -0.052669, -0.03988, 0.282811, -0.424886, 0.185225, -0.053361, 0.045102, -0.228052, 0.267681, -0.241986, -0.066333, -0.141283, -0.070048, -0.2129, -0.372107, 0.326749, -0.412654, 0.138721, 0.163308, 0.159854, 0.138778, 0.089029, 0.086852, 0.121223, 0.107334, 0.102961, 0.106382, 0.131789, 0.14164, 0.14014, 0.142474]"
S(c1ccc([N+]([O-])=O)cc1)c1sc(NC(=O)C)nc1,"[-0.024519, 0.085525, -0.125293, -0.098546, 0.038018, 0.580917, -0.400042, -0.399236, -0.092812, -0.128653, -0.101526, 0.016619, 0.33518, -0.418225, 0.658645, -0.54316, -0.489072, -0.414723, 0.048166, 0.129818, 0.135194, 0.134827, 0.116052, 0.33875, 0.159112, 0.168204, 0.161754, 0.129026]"
COCc1nc(Cl)nn1-c1ccc(Cl)cc1,"[-0.135748, -0.231174, -0.024768, 0.265445, -0.500474, 0.356793, -0.060286, -0.369724, 0.080052, 0.139219, -0.131907, -0.151503, 0.15482, -0.135852, -0.14779, -0.122419, 0.083211, 0.10874, 0.089718, 0.102795, 0.09926, 0.130697, 0.137377, 0.136124, 0.127394]"
O=C1N(C)C(=O)C(c2ccc(Oc3ccccc3)cc2)(C)C(=O)N1,"[-0.548177, 0.650482, -0.213348, -0.206584, 0.494787, -0.48193, -0.088745, 0.035762, -0.102297, -0.217573, 0.271814, -0.259386, 0.256251, -0.205985, -0.074708, -0.119366, -0.077833, -0.201237, -0.195561, -0.114191, -0.358068, 0.562857, -0.504614, -0.511772, 0.127226, 0.125914, 0.118274, 0.117253, 0.122132, 0.134959, 0.109306, 0.105103, 0.108211, 0.133129, 0.133915, 0.10871, 0.136169, 0.130438, 0.136842, 0.361843]"
COC(=O)c1ccc(COn2nnc3ccc(Cl)cc23)o1,"[-0.12607, -0.255918, 0.524135, -0.509323, 0.050738, -0.14537, -0.216952, 0.19318, -0.041186, -0.172244, 0.128025, -0.121449, -0.207195, 0.09021, -0.097639, -0.162732, 0.161067, -0.093964, -0.206449, 0.062872, -0.153713, 0.101281, 0.113789, 0.108954, 0.157407, 0.166997, 0.129178, 0.104272, 0.137022, 0.131294, 0.149784]"
Cc1nc(N(C(N)=O)C(C)CC(=O)O)sc1C,"[-0.374624, 0.21403, -0.494616, 0.286033, -0.309762, 0.743208, -0.69856, -0.575007, 0.215134, -0.399678, -0.349329, 0.714831, -0.564796, -0.55809, -0.061991, -0.04141, -0.335213, 0.131613, 0.120627, 0.118271, 0.354328, 0.362894, 0.066262, 0.128337, 0.118054, 0.114457, 0.150149, 0.139625, 0.422929, 0.116362, 0.128505, 0.117427]"
O=C1Nc2ccccc2NC1Oc1cccc(Cl)c1,"[-0.519353, 0.49161, -0.384342, 0.132425, -0.188586, -0.11847, -0.106782, -0.200484, 0.145623, -0.434601, 0.209899, -0.262005, 0.286341, -0.221542, -0.049024, -0.200882, 0.187792, -0.137716, -0.299585, 0.325855, 0.123697, 0.104914, 0.10737, 0.124515, 0.311958, 0.060083, 0.132369, 0.113118, 0.127246, 0.138555]"
COc1ccc(OCCn2nnc(C#N)c2C(C)C)cc1,"[-0.129354, -0.224525, 0.232605, -0.218687, -0.194244, 0.235457, -0.256612, 0.044634, -0.074535, 0.097778, -0.116596, -0.22789, 0.007976, 0.285283, -0.427715, 0.078173, 0.081838, -0.36111, -0.359259, -0.218017, -0.19042, 0.093075, 0.107674, 0.093005, 0.120593, 0.132601, 0.072232, 0.072351, 0.108839, 0.107421, 0.0689, 0.113377, 0.121534, 0.115759, 0.112721, 0.120637, 0.115641, 0.126627, 0.132236]"
O=C(N(C)C)C[C@@H](COCc1ccccc1)CO,"[-0.564436, 0.520096, -0.119921, -0.221011, -0.221233, -0.295069, -0.004331, 0.028169, -0.271698, 0.020855, 0.075711, -0.14863, -0.095464, -0.112804, -0.096875, -0.162592, 0.092747, -0.551342, 0.10456, 0.096502, 0.113976, 0.09694, 0.100559, 0.114479, 0.10999, 0.113602, 0.073334, 0.049376, 0.052066, 0.061201, 0.05957, 0.108329, 0.102171, 0.099073, 0.099632, 0.108552, 0.046137, 0.045988, 0.371792]"
O=C(O)c1snc(Br)c1Br,"[-0.48958, 0.671485, -0.515532, -0.189753, 0.30537, -0.349141, 0.211989, -0.034001, -0.011085, -0.018138, 0.418386]"
COCc1nc(C)cc(N2CC(=O)N(C(C)C)C(C)(C)C2)n1,"[-0.13146, -0.237878, -0.034972, 0.397564, -0.492739, 0.374237, -0.405175, -0.36752, 0.37351, -0.132108, -0.155954, 0.495248, -0.583359, -0.255933, 0.223995, -0.385756, -0.38946, 0.297024, -0.416297, -0.410163, -0.119205, -0.489186, 0.095184, 0.074802, 0.078438, 0.070439, 0.086179, 0.132108, 0.129289, 0.130415, 0.137972, 0.109636, 0.123245, 0.065587, 0.104406, 0.120929, 0.118075, 0.115061, 0.115398, 0.105899, 0.117496, 0.12455, 0.121295, 0.129283, 0.122746, 0.120301, 0.094258, 0.102595]"
COc1ccc(F)cc1C(O)(CC(=O)O)C(C)C,"[-0.127688, -0.209875, 0.196038, -0.201221, -0.21173, 0.276855, -0.169934, -0.219429, -0.071605, 0.314849, -0.578498, -0.358175, 0.718716, -0.556303, -0.560013, 0.022703, -0.355693, -0.354575, 0.098223, 0.100595, 0.110031, 0.122027, 0.140777, 0.132416, 0.361814, 0.137391, 0.13652, 0.417543, 0.063918, 0.104337, 0.100063, 0.108911, 0.105425, 0.104018, 0.101569]"
COCCN1CC=NC1=C1N=c2c(C)nn(-c3ccccc3C)c2=N1,"[-0.135002, -0.256472, 0.040571, -0.058449, -0.050134, -0.109187, 0.166847, -0.349324, 0.26355, 0.189464, -0.413435, 0.032055, 0.204105, -0.379547, -0.320465, 0.001133, 0.097336, -0.165047, -0.097847, -0.107743, -0.157627, 0.097688, -0.36483, 0.205946, -0.480592, 0.083827, 0.084819, 0.100029, 0.061778, 0.063843, 0.092972, 0.097529, 0.131671, 0.129483, 0.124579, 0.129888, 0.129451, 0.129797, 0.119931, 0.106729, 0.103256, 0.107473, 0.117733, 0.114993, 0.117223]"
CCc1nc(OCC(=O)OC)c2sc3cccc(F)c3c2n1,"[-0.308784, -0.173222, 0.433485, -0.495914, 0.422755, -0.211035, -0.088889, 0.597642, -0.507673, -0.266206, -0.126773, -0.198876, 0.054841, 0.050258, -0.165723, -0.040163, -0.250037, 0.302778, -0.143559, -0.142369, 0.243015, -0.445587, 0.106151, 0.103874, 0.106003, 0.095114, 0.098519, 0.1196, 0.119533, 0.11272, 0.104567, 0.104939, 0.127207, 0.116536, 0.145273]"
O=C(O)c1ccc(CNc2c(NC3CCCCC3)c(=O)c2=O)cc1,"[-0.529434, 0.649681, -0.544314, -0.087073, -0.107243, -0.139102, 0.088655, -0.029657, -0.311901, 0.028844, 0.059486, -0.315904, 0.178075, -0.186052, -0.118561, -0.121832, -0.116248, -0.191655, 0.24372, -0.411576, 0.240308, -0.45838, -0.133798, -0.080286, 0.412689, 0.115516, 0.117801, 0.094944, 0.077346, 0.264815, 0.296418, 0.051006, 0.084665, 0.070352, 0.0751, 0.069674, 0.060898, 0.066513, 0.071062, 0.060374, 0.076992, 0.086394, 0.122635, 0.119052]"
Cc1ccc2c(c1)=C(N1CCCC1=O)C(C(=O)NC1CC1)N=2,"[-0.371591, 0.132026, -0.113579, -0.171827, 0.249526, -0.10707, -0.183635, 0.150618, -0.145771, -0.017188, -0.123532, -0.266387, 0.548308, -0.520085, -0.045713, 0.540218, -0.545164, -0.40775, 0.151861, -0.264399, -0.269055, -0.487189, 0.116334, 0.118035, 0.116288, 0.113146, 0.119646, 0.09981, 0.074869, 0.084385, 0.087996, 0.085796, 0.13076, 0.123996, 0.133615, 0.297286, 0.085479, 0.117338, 0.122496, 0.117367, 0.122738]"
CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]3CCC[C@H]1[C@@]23C,"[-0.230674, -0.189771, -0.022453, -0.195345, 0.111671, -0.383596, 0.044995, -0.27837, 0.326304, -0.511283, -0.277267, -0.123424, 0.033714, -0.191831, -0.000891, -0.164571, -0.116703, -0.168991, 0.080117, 0.06628, -0.388029, 0.072783, 0.098465, 0.09523, 0.038423, 0.066677, 0.085858, 0.084043, 0.102436, 0.113795, 0.111186, 0.125741, 0.394715, 0.121418, 0.100631, 0.074387, 0.082009, 0.057131, 0.073188, 0.067208, 0.065412, 0.06376, 0.075268, 0.074088, 0.02976, 0.102744, 0.09698, 0.10678]"
O=c1[nH]nc2c(Sc3ccc(F)cc3)nccn12,"[-0.578461, 0.581447, -0.248887, -0.297372, 0.196894, 0.144645, -0.056246, 0.042044, -0.088878, -0.224209, 0.30982, -0.161337, -0.224986, -0.079512, -0.297941, -0.012629, -0.015367, -0.117934, 0.344008, 0.12076, 0.147937, 0.14937, 0.120899, 0.114516, 0.131419]"
CCn1c(=O)c2c(C(=O)OC)c(C(=O)O)cn2c2ccccc12,"[-0.357224, 0.022768, -0.137217, 0.446438, -0.514563, -0.034609, -0.10919, 0.605949, -0.519276, -0.251223, -0.125209, -0.153362, 0.662289, -0.547302, -0.549394, -0.040469, 0.048641, 0.077887, -0.1572, -0.1032, -0.078932, -0.186042, 0.117273, 0.107334, 0.120046, 0.12165, 0.078029, 0.095758, 0.107755, 0.10693, 0.11117, 0.4225, 0.134589, 0.125655, 0.115136, 0.111867, 0.124747]"
COc1cc(C(C(C)O)N2CCNCC2)cc(OC)c1OC,"[-0.131348, -0.188102, 0.186206, -0.277887, 0.087574, -0.002313, 0.251933, -0.411921, -0.578419, -0.208471, -0.055373, -0.005032, -0.437528, -0.009783, -0.060723, -0.290375, 0.178014, -0.221641, -0.138142, 0.013104, -0.206769, -0.140745, 0.100334, 0.097548, 0.094847, 0.127567, 0.063897, 0.046531, 0.120978, 0.119326, 0.11214, 0.359149, 0.046033, 0.067892, 0.059414, 0.070291, 0.214156, 0.062133, 0.050544, 0.05736, 0.073476, 0.116109, 0.093608, 0.105763, 0.09281, 0.107721, 0.090042, 0.098068]"
CC(=O)n1c(SCC(=O)c2cc(C)on2)nc2ccccc12,"[-0.478845, 0.627818, -0.494882, -0.193792, 0.27242, 0.001287, -0.287177, 0.475521, -0.421421, 0.078379, -0.322052, 0.31394, -0.414145, -0.067816, -0.214941, -0.44693, 0.158081, -0.156775, -0.108398, -0.101782, -0.182001, 0.101838, 0.162325, 0.162075, 0.16522, 0.145472, 0.153271, 0.172337, 0.150468, 0.148042, 0.147682, 0.126497, 0.109095, 0.106625, 0.112564]"
c1ccc2c(c1)nnn2C1(n2cccc2)CCCC1,"[-0.107308, -0.08465, -0.166602, 0.070858, 0.112738, -0.13114, -0.287289, -0.069977, -0.016304, 0.30376, -0.059456, -0.085497, -0.197152, -0.198656, -0.086952, -0.222453, -0.114942, -0.110783, -0.222857, 0.107425, 0.110805, 0.112892, 0.127864, 0.116849, 0.131155, 0.126746, 0.113726, 0.110769, 0.102216, 0.07694, 0.080248, 0.067442, 0.080394, 0.101393, 0.107797]"
Cc1nc(-c2nnc(SCC(=O)O)n2C(C)c2ccccc2)co1,"[-0.445475, 0.464744, -0.446953, 0.063425, 0.20679, -0.280197, -0.281234, 0.179083, 0.016455, -0.317975, 0.686263, -0.54577, -0.531785, -0.091307, 0.130019, -0.382827, 0.029098, -0.140164, -0.092638, -0.097436, -0.089947, -0.140735, -0.013421, -0.179627, 0.155755, 0.156834, 0.158767, 0.168527, 0.15502, 0.366411, 0.078353, 0.131975, 0.128003, 0.118567, 0.109441, 0.107047, 0.105834, 0.107078, 0.112386, 0.141616]"
CCC(O)(CN)c1ccc2c(c1)CC(=O)CS2,"[-0.325022, -0.141673, 0.263004, -0.575575, -0.035443, -0.667349, 0.00421, -0.128584, -0.129567, -0.003869, 0.079778, -0.175835, -0.294372, 0.526266, -0.487396, -0.282985, -0.061524, 0.100006, 0.107718, 0.101538, 0.08421, 0.077123, 0.378141, 0.074075, 0.067457, 0.275229, 0.27598, 0.107212, 0.114969, 0.111131, 0.132202, 0.139883, 0.152153, 0.136908]"
O=c1n(C2CCCCC2)c(C)c(N2CCOCC2)c(=O)n1C,"[-0.568152, 0.564944, -0.205074, 0.128883, -0.186614, -0.114499, -0.124482, -0.116966, -0.184766, 0.239553, -0.39979, -0.147739, -0.171906, -0.063461, 0.036433, -0.310822, 0.053898, -0.077845, 0.446239, -0.518921, -0.176159, -0.200311, 0.075744, 0.087796, 0.073566, 0.066772, 0.068418, 0.068292, 0.068479, 0.072488, 0.0675, 0.081321, 0.081278, 0.131979, 0.145963, 0.136584, 0.057345, 0.084431, 0.057326, 0.065994, 0.06573, 0.046193, 0.073729, 0.06871, 0.116254, 0.112905, 0.122761]"
CCc1c(C(=O)NCC(c2ccc(OC)cc2)N(C)C)cnn1C,"[-0.316489, -0.136347, 0.136902, -0.243308, 0.545481, -0.565534, -0.411784, -0.028771, 0.044111, 0.015673, -0.111429, -0.243683, 0.260842, -0.220811, -0.134168, -0.219106, -0.107801, -0.154274, -0.229016, -0.226392, -0.028604, -0.345404, 0.169799, -0.24428, 0.09491, 0.107717, 0.109475, 0.081664, 0.106904, 0.276003, 0.071631, 0.089504, 0.063029, 0.103518, 0.118133, 0.094783, 0.096186, 0.110154, 0.127088, 0.102803, 0.097202, 0.100745, 0.074789, 0.077155, 0.095367, 0.099596, 0.123742, 0.119191, 0.115601, 0.137502]"
COC(=O)C(NC(=O)Nc1cc(C)cc(C)c1)C(C)C,"[-0.129503, -0.241773, 0.570686, -0.52578, -0.001571, -0.494144, 0.677521, -0.57927, -0.464306, 0.272568, -0.30421, 0.185598, -0.37277, -0.272552, 0.186108, -0.370674, -0.294543, 0.087053, -0.367194, -0.366901, 0.104877, 0.108058, 0.113488, 0.096661, 0.29934, 0.317837, 0.117033, 0.116932, 0.116462, 0.115321, 0.108734, 0.114948, 0.118636, 0.116799, 0.129665, 0.064492, 0.113834, 0.104512, 0.106655, 0.103283, 0.107856, 0.110236]"
N#Cc1cc(C2CC2)nc(Cl)c1Br,"[-0.397134, 0.274684, 0.078136, -0.194168, 0.283065, -0.084592, -0.225349, -0.218183, -0.353368, 0.258731, -0.090278, -0.03127, -0.02996, 0.153993, 0.107443, 0.117383, 0.11532, 0.117226, 0.11832]"
N#Cc1ncc(Br)c(-c2ccccc2)n1,"[-0.367651, 0.236159, 0.357771, -0.339675, 0.115913, -0.013915, -0.045458, 0.23558, 0.01582, -0.121112, -0.086195, -0.087854, -0.083413, -0.127868, -0.366437, 0.120084, 0.118893, 0.108709, 0.108817, 0.108109, 0.113723]"
O1c2nc(N)nc(N)c2N=C(c2ccccc2)C1c1ccccc1,"[-0.23861, 0.398951, -0.597129, 0.622515, -0.686496, -0.621334, 0.453769, -0.633522, -0.151376, -0.324678, 0.160531, 0.027707, -0.120931, -0.090684, -0.09675, -0.092255, -0.136521, 0.098944, 0.03789, -0.134647, -0.092544, -0.105195, -0.090896, -0.128595, 0.356289, 0.359177, 0.34691, 0.334213, 0.110392, 0.106498, 0.103667, 0.106512, 0.112044, 0.083531, 0.101088, 0.10621, 0.104344, 0.106614, 0.104365]"
O=S(=O)(CC(NCCO)c1ccccc1)c1ccccc1,"[-0.590135, 1.095563, -0.604995, -0.362102, 0.135209, -0.442948, -0.033861, 0.103011, -0.565466, 0.031376, -0.128989, -0.08807, -0.102602, -0.091031, -0.140299, -0.113101, -0.073855, -0.080206, -0.065251, -0.08903, -0.081024, 0.159649, 0.132138, 0.06368, 0.254008, 0.070378, 0.045875, 0.040539, 0.070172, 0.378643, 0.09609, 0.100758, 0.100595, 0.101589, 0.104354, 0.118693, 0.112562, 0.108779, 0.112324, 0.116979]"
c1ccc2c(c1)OC1(CCNCC1)C2n1cccc1,"[-0.073211, -0.147118, -0.100843, -0.080241, 0.234925, -0.221504, -0.28143, 0.25797, -0.244369, 0.029466, -0.44184, 0.028698, -0.232928, 0.004797, 0.033303, -0.114762, -0.212817, -0.212126, -0.093713, 0.104775, 0.105212, 0.113417, 0.132891, 0.100239, 0.096624, 0.038996, 0.065029, 0.244043, 0.040003, 0.067226, 0.093891, 0.093864, 0.088364, 0.11737, 0.127108, 0.126885, 0.111806]"
CN(C)c1nc2n(c(=O)n1)CCN2C(=O)Nc1ccccc1,"[-0.218373, -0.07164, -0.215139, 0.53023, -0.575514, 0.487749, -0.233794, 0.669824, -0.579341, -0.636446, -0.013431, -0.02242, -0.242683, 0.653042, -0.552472, -0.436345, 0.256148, -0.205073, -0.076587, -0.13153, -0.080268, -0.204633, 0.103534, 0.11835, 0.107336, 0.109663, 0.117314, 0.103842, 0.097357, 0.100089, 0.099445, 0.099462, 0.280332, 0.128445, 0.107279, 0.104639, 0.106666, 0.114941]"
Cn1c(=O)n2n(c1=O)C1C=CC2C2C=C(c3ccccc3)C12,"[-0.182986, -0.195321, 0.550668, -0.532062, -0.200508, -0.197526, 0.542926, -0.534559, 0.122467, -0.153724, -0.163322, 0.103603, -0.039313, -0.189715, 0.028437, 0.059433, -0.129539, -0.096311, -0.098805, -0.098896, -0.131064, -0.096533, 0.126571, 0.125362, 0.115153, 0.088661, 0.123353, 0.129095, 0.096757, 0.080505, 0.132021, 0.108049, 0.104217, 0.10368, 0.107236, 0.105684, 0.086305]"
CC(=O)Oc1c2c(c(OC(C)=O)c3c1[C@H]1C=C[C@@H]3C1)[C@H]1C=C[C@@H]2C1,"[-0.502236, 0.692372, -0.537514, -0.295411, 0.150594, -0.057786, -0.061653, 0.152676, -0.301745, 0.693928, -0.500903, -0.531645, -0.060628, -0.058945, 0.011824, -0.150061, -0.149956, 0.012411, -0.175691, 0.018506, -0.146682, -0.153377, 0.014006, -0.182547, 0.163104, 0.153676, 0.162899, 0.16202, 0.163058, 0.153021, 0.08301, 0.117923, 0.11987, 0.083958, 0.087855, 0.089509, 0.082194, 0.117018, 0.118604, 0.083067, 0.089455, 0.090221]"
CN(C)Cc1c(C(=O)c2ccccc2Cl)c(=O)n(C)c(=O)n1C,"[-0.227244, -0.108155, -0.237422, -0.117681, 0.2532, -0.342012, 0.451948, -0.455716, -0.078462, -0.081277, -0.102295, -0.061727, -0.159921, 0.134487, -0.101967, 0.49063, -0.507893, -0.184381, -0.202166, 0.573456, -0.549547, -0.118856, -0.213846, 0.099081, 0.083265, 0.100336, 0.086264, 0.084562, 0.110945, 0.097675, 0.09838, 0.118302, 0.110908, 0.11223, 0.12689, 0.122358, 0.125258, 0.117804, 0.115925, 0.129857, 0.106804]"
O=C(OC)CC=C1c2c(c3c(cc2)OCO3)[C@@H](OC)[C@@H]1C,"[-0.526998, 0.628923, -0.272347, -0.127455, -0.272098, -0.140682, 0.015322, 0.013294, -0.096267, 0.119987, 0.158131, -0.203199, -0.139818, -0.25133, 0.227805, -0.239597, 0.147883, -0.275622, -0.133468, -0.021572, -0.359027, 0.110866, 0.100885, 0.100651, 0.127999, 0.130136, 0.093164, 0.136569, 0.099201, 0.071822, 0.070096, 0.050416, 0.081362, 0.101053, 0.079405, 0.075264, 0.108549, 0.108228, 0.102466]"
CN(CC(=O)NNc1ccc(S(N)(=O)=O)cc1)C(=N)N,"[-0.219074, -0.167926, -0.148706, 0.53738, -0.54787, -0.315209, -0.251078, 0.224045, -0.194273, -0.048411, -0.152091, 1.233795, -0.809321, -0.603616, -0.606817, -0.055404, -0.194164, 0.58637, -0.842715, -0.707581, 0.091134, 0.105624, 0.110837, 0.113592, 0.097642, 0.304116, 0.273709, 0.125942, 0.126539, 0.35372, 0.358755, 0.126131, 0.129084, 0.307, 0.339379, 0.319461]"
CN(C)C1(c2ccc3c(c2)OCCO3)CCNCC1,"[-0.224583, -0.176531, -0.227702, 0.18565, 0.02258, -0.142289, -0.19662, 0.133292, 0.139586, -0.232274, -0.245518, 0.015412, 0.014896, -0.245823, -0.228562, 0.025971, -0.457916, 0.039423, -0.222281, 0.101088, 0.094694, 0.075235, 0.097388, 0.073388, 0.097708, 0.099707, 0.128344, 0.122006, 0.076902, 0.093525, 0.094699, 0.07528, 0.081952, 0.087779, 0.050816, 0.066594, 0.237332, 0.049444, 0.037764, 0.089912, 0.091733]"
CC(C)COCn1cc(Br)c(=O)[nH]c1=O,"[-0.359518, 0.097929, -0.3674, 0.02877, -0.298827, 0.142722, -0.14313, 0.058878, -0.142971, -0.070666, 0.552073, -0.532513, -0.46309, 0.63877, -0.583975, 0.108078, 0.101341, 0.098885, 0.058011, 0.104647, 0.108357, 0.102314, 0.057323, 0.056546, 0.06601, 0.091035, 0.133354, 0.357044]"
CN(C(=O)c1c(Br)c2ccccc2n1C)C1CC1,"[-0.232456, -0.113134, 0.451329, -0.543919, -0.033948, -0.068469, -0.069958, -0.031491, -0.118483, -0.126148, -0.098586, -0.18788, 0.112616, 0.018911, -0.224211, 0.09315, -0.238648, -0.258822, 0.114422, 0.093567, 0.112259, 0.10409, 0.105758, 0.105443, 0.116752, 0.125105, 0.107896, 0.127884, 0.069466, 0.129361, 0.119944, 0.119581, 0.11862]"
Cn1nnc(C(=O)O)c1COc1ccccc1Cl,"[-0.250713, 0.170365, -0.133288, -0.2342, -0.112624, 0.644218, -0.535273, -0.521611, 0.097083, 0.017982, -0.228427, 0.201902, -0.219943, -0.071017, -0.113877, -0.140627, 0.043753, -0.104964, 0.135749, 0.125102, 0.137692, 0.414865, 0.096942, 0.104275, 0.12695, 0.111076, 0.110993, 0.127613]"
COc1cc(CC(N)OC)c(OC)cc1Br,"[-0.123439, -0.208589, 0.192749, -0.255083, 0.037484, -0.243275, 0.371343, -0.747963, -0.321814, -0.124337, 0.184912, -0.191042, -0.131411, -0.265573, 0.018497, -0.118496, 0.111945, 0.09453, 0.097114, 0.123962, 0.107194, 0.097969, 0.028708, 0.294346, 0.294796, 0.094884, 0.069451, 0.074275, 0.097695, 0.110611, 0.09701, 0.131548]"
FC(F)(F)c1ccc(Br)c(Cl)n1,"[-0.230719, 0.736175, -0.248098, -0.248295, 0.061192, -0.122877, -0.044526, 0.014086, -0.059415, 0.258145, -0.082924, -0.31794, 0.144904, 0.140292]"
COC1C2=C(CCCC2)C(=O)N1C(C)c1ccccc1,"[-0.131902, -0.261239, 0.221148, 0.007954, -0.085932, -0.133066, -0.123019, -0.119222, -0.152175, 0.474666, -0.535158, -0.290915, 0.15771, -0.377977, 0.050247, -0.135482, -0.094906, -0.11214, -0.093857, -0.159924, 0.086695, 0.079412, 0.107298, 0.056714, 0.086361, 0.087634, 0.073962, 0.072403, 0.071146, 0.071565, 0.088401, 0.092007, 0.050245, 0.117158, 0.11279, 0.123359, 0.112731, 0.104731, 0.101766, 0.099414, 0.099399]"
Cc1ccc2c(c1)C(CO)c1ccccc1C2CO,"[-0.371093, 0.154863, -0.175118, -0.149951, 0.010666, 0.040631, -0.210089, -0.062851, 0.093314, -0.538113, 0.023711, -0.1574, -0.107654, -0.109161, -0.141682, 0.038197, -0.065002, 0.096113, -0.537229, 0.115302, 0.115419, 0.115313, 0.104761, 0.098278, 0.104377, 0.084305, 0.046373, 0.05488, 0.371773, 0.0999, 0.101654, 0.101365, 0.100665, 0.083404, 0.053334, 0.046107, 0.370638]"
CN(C)CCCOc1c2ccccc2n(Cc2ccccc2)[n+]1[O-],"[-0.230078, -0.155692, -0.230655, -0.031229, -0.187442, 0.073208, -0.241404, 0.167018, -0.095552, -0.105836, -0.116386, -0.096344, -0.162869, 0.106646, -0.083047, -0.081027, 0.071443, -0.146782, -0.096425, -0.1072, -0.095387, -0.144485, 0.278648, -0.505439, 0.076004, 0.102641, 0.098084, 0.097212, 0.098519, 0.076245, 0.073991, 0.046363, 0.093513, 0.089369, 0.070978, 0.065368, 0.112135, 0.112194, 0.114131, 0.127939, 0.107336, 0.111688, 0.110796, 0.109563, 0.106689, 0.109722, 0.105837]"
COC(=O)C=C1CC(=O)c2c([nH]n(-c3nc(C)cc(C)n3)c2=O)N1,"[-0.125502, -0.267141, 0.619686, -0.548865, -0.450514, 0.348126, -0.338469, 0.503173, -0.500416, -0.387095, 0.385326, -0.283934, -0.134427, 0.4685, -0.458572, 0.387994, -0.408164, -0.352364, 0.393853, -0.411512, -0.511024, 0.508005, -0.474525, -0.347315, 0.102207, 0.102733, 0.108877, 0.152069, 0.158142, 0.159181, 0.304208, 0.136625, 0.132614, 0.138157, 0.140172, 0.136526, 0.130186, 0.137285, 0.346197]"
CN1CC[C@H]2c3ccccc3[C@@H](c3ccccc3)[C@H]2C1,"[-0.229547, -0.189715, -0.024482, -0.179047, -0.024049, 0.026796, -0.143551, -0.111254, -0.112599, -0.138386, 0.030889, -0.070346, 0.085754, -0.154014, -0.095141, -0.116156, -0.090885, -0.141272, -0.040974, -0.053402, 0.093855, 0.101384, 0.073495, 0.070271, 0.050191, 0.076178, 0.081765, 0.063473, 0.103953, 0.100555, 0.101389, 0.105755, 0.073931, 0.106177, 0.100326, 0.101139, 0.10009, 0.09656, 0.063715, 0.060831, 0.046349]"
Cc1ccc(-c2csc(C(C)N3CCNCC3)n2)cc1C,"[-0.367111, 0.100086, -0.16153, -0.136138, 0.037574, 0.171128, -0.267152, 0.034257, 0.15527, 0.106057, -0.382776, -0.233538, -0.067072, -0.005698, -0.441192, -0.012734, -0.0599, -0.351436, -0.201206, 0.098017, -0.363546, 0.114184, 0.117892, 0.114678, 0.104854, 0.106134, 0.160383, 0.065828, 0.11425, 0.114456, 0.122307, 0.072656, 0.047165, 0.067555, 0.066691, 0.23773, 0.069989, 0.070079, 0.050443, 0.076507, 0.108243, 0.115268, 0.114866, 0.116482]"
Clc1nc(N)nc2n(Cc3ncc(C)c(SC)c3C)cnc12,"[-0.084481, 0.295058, -0.522583, 0.611091, -0.686256, -0.529863, 0.284841, -0.055607, -0.080538, 0.153379, -0.366564, 0.02683, 0.094094, -0.380558, -0.018585, -0.06553, -0.346211, 0.062633, -0.376607, 0.137979, -0.393779, -0.039673, 0.361281, 0.352622, 0.104889, 0.108259, 0.092981, 0.123834, 0.120733, 0.124277, 0.130731, 0.131327, 0.148332, 0.124106, 0.111246, 0.124621, 0.121692]"
NC(=O)CNS(=O)(=O)c1ccccc1C#CCCO,"[-0.69912, 0.609794, -0.594664, -0.100533, -0.523571, 1.170793, -0.574711, -0.574382, -0.150341, -0.075534, -0.087845, -0.063746, -0.123359, 0.163808, -0.212487, -0.022996, -0.13989, 0.134404, -0.559306, 0.34641, 0.337146, 0.11012, 0.109052, 0.32581, 0.114397, 0.11809, 0.116572, 0.124085, 0.118141, 0.108651, 0.054103, 0.067011, 0.374099]"
O=C(O)c1cccn1Cc1nc(-c2ccc(F)cc2)no1,"[-0.559132, 0.614046, -0.550556, -0.072065, -0.160674, -0.193159, -0.0554, 0.057695, -0.130533, 0.387967, -0.463527, 0.297891, -0.005181, -0.07258, -0.218207, 0.314018, -0.159691, -0.229227, -0.067918, -0.266194, -0.089473, 0.423899, 0.140252, 0.137047, 0.124528, 0.130934, 0.134698, 0.119012, 0.144379, 0.149323, 0.117828]"
Nc1nn(Cc2ccccc2)c2cccc(N3CCOCC3)c12,"[-0.662951, 0.368059, -0.442339, 0.041227, -0.080994, 0.077093, -0.135148, -0.097354, -0.107754, -0.095977, -0.151758, 0.121061, -0.192286, -0.062289, -0.231633, 0.177952, -0.206303, -0.070045, 0.048664, -0.306332, 0.043057, -0.073115, -0.196202, 0.30869, 0.333436, 0.086451, 0.10401, 0.10712, 0.104552, 0.10284, 0.102833, 0.104403, 0.114675, 0.101261, 0.112085, 0.076582, 0.067347, 0.076082, 0.051021, 0.070376, 0.04759, 0.069303, 0.09471]"
C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4C[C@H](O)[C@]3(CC(=O)O1)C2,"[-0.421957, 0.352899, -0.220297, -0.149856, -0.069245, 0.139059, -0.388754, -0.185808, -0.10889, -0.1808, 0.014207, -0.380633, 0.627334, -0.499148, -0.551966, -0.038035, -0.256069, 0.208135, -0.553931, 0.091227, -0.345323, 0.63872, -0.579776, -0.324976, -0.279734, 0.123956, 0.123584, 0.123524, 0.094723, 0.095786, 0.07688, 0.0853, 0.05802, 0.110794, 0.116089, 0.114426, 0.079732, 0.074965, 0.070654, 0.079441, 0.077892, 0.081775, 0.126074, 0.110251, 0.122926, 0.402753, 0.0538, 0.104474, 0.086573, 0.024293, 0.367797, 0.126855, 0.137585, 0.10152, 0.111174]"
O=c1ccc(-c2ccccc2)c2n1C[C@@H]1CNC[C@H]2C1,"[-0.593627, 0.485079, -0.288078, -0.050407, -0.110269, 0.082916, -0.145695, -0.092924, -0.110203, -0.090287, -0.142576, 0.140504, -0.095765, -0.065048, -0.003872, -0.009119, -0.430043, 0.000943, -0.042953, -0.180159, 0.13618, 0.117547, 0.108974, 0.104067, 0.104346, 0.103158, 0.105234, 0.091217, 0.085422, 0.071184, 0.067844, 0.039655, 0.249598, 0.062649, 0.039855, 0.078375, 0.088478, 0.087802]"
CC1CCc2c(sc3c2c2nnnn2c2nnnn32)C1,"[-0.36846, 0.088171, -0.15771, -0.153291, 0.039731, 0.003249, 0.097755, 0.060806, -0.109404, 0.267889, -0.297255, -0.042911, -0.104557, 0.018881, 0.332037, -0.316878, -0.034848, -0.129605, 0.055561, -0.18903, 0.107712, 0.106892, 0.109003, 0.053696, 0.085791, 0.080615, 0.095535, 0.095272, 0.101697, 0.103656]"
CN(C)Cc1nnc(C(=O)N(C)CCC(O)c2ccccc2)o1,"[-0.235577, -0.108972, -0.234871, -0.143402, 0.367675, -0.305578, -0.246379, 0.237446, 0.403357, -0.527876, -0.074168, -0.228401, -0.03313, -0.238081, 0.221636, -0.553839, 0.029397, -0.143018, -0.089732, -0.111336, -0.095989, -0.146094, -0.195106, 0.104601, 0.082805, 0.105948, 0.080082, 0.10752, 0.104834, 0.114759, 0.114152, 0.124142, 0.109512, 0.108111, 0.081007, 0.076907, 0.10232, 0.09393, 0.057818, 0.368436, 0.103832, 0.102735, 0.101289, 0.102489, 0.104809]"
C=C[C@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@@H]1C(=O)Oc1ccccc1,"[-0.309824, -0.105672, 0.205413, -0.346594, 0.300204, -0.384099, 0.553555, -0.466406, -0.467655, -0.359532, 0.093163, -0.241106, 0.618883, -0.504184, -0.289999, 0.263195, -0.207731, -0.072429, -0.11923, -0.073857, -0.200408, 0.137735, 0.130686, 0.11832, 0.075436, 0.032437, 0.140316, 0.138964, 0.137986, 0.135062, 0.139428, 0.137981, 0.067749, 0.126741, 0.132148, 0.106875, 0.107332, 0.110742, 0.138374]"
COC(=O)c1c(Br)c2ccccc2n1CC#N,"[-0.120967, -0.234159, 0.553024, -0.520821, -0.072377, -0.009923, -0.056051, -0.028218, -0.104219, -0.118241, -0.069917, -0.192869, 0.131495, -0.029165, -0.066196, 0.304841, -0.436738, 0.107279, 0.114307, 0.107343, 0.108535, 0.111761, 0.109762, 0.123946, 0.148561, 0.139008]"
CCOC(=O)CCc1nc(Cl)c2c(CC)noc2n1,"[-0.365717, 0.127467, -0.306648, 0.62873, -0.543537, -0.26351, -0.21215, 0.466372, -0.45838, 0.342516, -0.065601, -0.248639, 0.228545, -0.132489, -0.318182, -0.226629, -0.094032, 0.401899, -0.462817, 0.115639, 0.117225, 0.115519, 0.063538, 0.063174, 0.129547, 0.129178, 0.116755, 0.116626, 0.105176, 0.102611, 0.10804, 0.111297, 0.108476]"
O=C(Nc1c(C)cccc1)/C(C(=O)C)=C/C1=CCCO1,"[-0.528483, 0.540326, -0.406151, 0.179688, 0.064652, -0.364702, -0.154455, -0.115445, -0.09999, -0.18191, -0.163364, 0.534124, -0.47297, -0.47734, -0.124454, 0.226519, -0.245055, -0.13965, 0.076693, -0.278668, 0.279208, 0.119906, 0.119245, 0.126065, 0.10431, 0.102674, 0.106884, 0.127121, 0.140005, 0.150137, 0.165852, 0.136153, 0.137134, 0.090265, 0.090808, 0.067873, 0.066993]"
CN1C(=O)c2ccccc2C(=O)C2(C)CN(C3CCCC3)CC12,"[-0.219784, -0.140543, 0.457905, -0.556746, -0.053998, -0.08978, -0.093897, -0.076061, -0.11374, -0.034149, 0.411521, -0.430463, 0.026074, -0.386045, -0.06743, -0.243133, 0.135989, -0.190239, -0.111476, -0.12278, -0.180949, -0.092453, 0.062566, 0.107946, 0.107879, 0.124728, 0.118344, 0.112154, 0.110924, 0.117154, 0.11335, 0.123499, 0.117903, 0.06916, 0.080969, 0.038459, 0.066079, 0.073783, 0.063344, 0.065219, 0.066148, 0.061206, 0.072888, 0.083448, 0.083865, 0.074281, 0.05688]"
Cc1cccc(C)c1N(C)C(=O)c1cnccc1C(F)(F)F,"[-0.368576, 0.100907, -0.166611, -0.087982, -0.171637, 0.102572, -0.36489, 0.047519, -0.141708, -0.221474, 0.455014, -0.533581, -0.065473, 0.083215, -0.316734, 0.108297, -0.12913, -0.086761, 0.761953, -0.237237, -0.237817, -0.251125, 0.125881, 0.123485, 0.114032, 0.108553, 0.104585, 0.109436, 0.123226, 0.114875, 0.123656, 0.1207, 0.101096, 0.114668, 0.098642, 0.099984, 0.138441]"
[O-][N+](=C[C@@H](O)COc1c2c(ccc1)cccc2)C(C)C,"[-0.537156, 0.330763, -0.181427, 0.215344, -0.560508, 0.012918, -0.228122, 0.22441, -0.034608, 0.084246, -0.193362, -0.067484, -0.262788, -0.145114, -0.099394, -0.103485, -0.124479, 0.158956, -0.386955, -0.390738, 0.115066, 0.065037, 0.381246, 0.072771, 0.087712, 0.108595, 0.105627, 0.120638, 0.108117, 0.103642, 0.105884, 0.109696, 0.078316, 0.112932, 0.122102, 0.126431, 0.115414, 0.121816, 0.127943]"
O=C(c1ccc(F)cc1)c1c[nH]c2c(Cl)cccc2c1=O,"[-0.495638, 0.433485, -0.045221, -0.069353, -0.236358, 0.316451, -0.167396, -0.239232, -0.042078, -0.259913, 0.135381, -0.261456, 0.146428, 0.053968, -0.101019, -0.12912, -0.086257, -0.084651, -0.094907, 0.394832, -0.490199, 0.117085, 0.139784, 0.142525, 0.107392, 0.124997, 0.314559, 0.135831, 0.119917, 0.120161]"
CNC(c1sccc1C)C1COc2ccccc2O1,"[-0.179036, -0.401117, 0.087725, -0.102027, 0.043285, -0.194714, -0.178761, 0.110357, -0.361018, 0.125159, -0.014325, -0.23865, 0.141866, -0.193466, -0.118286, -0.118816, -0.199269, 0.144338, -0.24862, 0.104203, 0.075289, 0.094764, 0.240811, 0.057656, 0.150252, 0.128271, 0.112646, 0.117395, 0.118176, 0.057449, 0.073451, 0.095663, 0.128404, 0.10506, 0.104978, 0.130906]"
C=CC(=O)NC1=NC=C2N=CN=C(Nc3cccc(C)c3)[C@@H]12,"[-0.194542, -0.218566, 0.576906, -0.514267, -0.464762, 0.383291, -0.378945, -0.058901, 0.175022, -0.443904, 0.26844, -0.490993, 0.440935, -0.353608, 0.236726, -0.210395, -0.07908, -0.178515, 0.179266, -0.374187, -0.246101, -0.265714, 0.141146, 0.146575, 0.124812, 0.323272, 0.129004, 0.07996, 0.282039, 0.122735, 0.108004, 0.109038, 0.122546, 0.12088, 0.117883, 0.124199, 0.159802]"
O=C(OCC1CC#C/C=C\C#CCC1)c1ccccc1,"[-0.540456, 0.572467, -0.281368, 0.029136, 0.013699, -0.123314, -0.06918, -0.139903, -0.050286, -0.048396, -0.140557, -0.073867, -0.086229, -0.149281, -0.07244, -0.092953, -0.10197, -0.072204, -0.100832, -0.086672, 0.077573, 0.077851, 0.070128, 0.106497, 0.108467, 0.120135, 0.119328, 0.102349, 0.103877, 0.080085, 0.089265, 0.11466, 0.111181, 0.106927, 0.111386, 0.114899]"
O=C(OCC)C1=CN=C2[C@@](C)(C1=N)N(C)N(c1ccccc1)C2=O,"[-0.525898, 0.585622, -0.291721, 0.126539, -0.361586, -0.203491, 0.111595, -0.296627, 0.143517, 0.103055, -0.393209, 0.294869, -0.564023, -0.088844, -0.247453, -0.109043, 0.166794, -0.171478, -0.080058, -0.105977, -0.083028, -0.166275, 0.415837, -0.482437, 0.068223, 0.06814, 0.116868, 0.11649, 0.115257, 0.114256, 0.140721, 0.134821, 0.13925, 0.308733, 0.10947, 0.098559, 0.116261, 0.121233, 0.109461, 0.105817, 0.109851, 0.129906]"
CC(NCC(C)(C)N1CCN(C)CC1)C1(C)CC1,"[-0.392978, 0.156371, -0.420726, -0.066254, 0.279306, -0.409074, -0.394471, -0.262831, -0.055744, -0.058322, -0.186753, -0.227124, -0.061283, -0.053544, 0.153, -0.37619, -0.265263, -0.275162, 0.110243, 0.106754, 0.109093, 0.046476, 0.225272, 0.036798, 0.066885, 0.112903, 0.106244, 0.107888, 0.115312, 0.113979, 0.119845, 0.057163, 0.07717, 0.061332, 0.069797, 0.070997, 0.094957, 0.096571, 0.059316, 0.073234, 0.074628, 0.057161, 0.099894, 0.107382, 0.10355, 0.104887, 0.11118, 0.108997, 0.111132]"
COC(=O)Cc1oc(=O)n(-c2ccccc2)c(=O)c1C(=O)OC,"[-0.13018, -0.253272, 0.643193, -0.527061, -0.387316, 0.402875, -0.25586, 0.692664, -0.524129, -0.297125, 0.191228, -0.151853, -0.086755, -0.094658, -0.083307, -0.162562, 0.553554, -0.476176, -0.368934, 0.613712, -0.530318, -0.225781, -0.129909, 0.108645, 0.107434, 0.114723, 0.169863, 0.167144, 0.132725, 0.110928, 0.107456, 0.110103, 0.13099, 0.107705, 0.104754, 0.115501]"
CC(=O)N1CCN(C(=O)C(C)(N)C(C)C)CC1C,"[-0.472295, 0.570265, -0.594393, -0.201864, -0.046348, -0.04131, -0.151253, 0.405142, -0.570768, 0.20839, -0.396413, -0.707708, 0.068294, -0.350508, -0.367226, -0.086822, 0.143843, -0.393119, 0.141849, 0.152263, 0.145164, 0.068531, 0.108322, 0.093115, 0.079507, 0.113173, 0.126824, 0.11729, 0.287062, 0.294304, 0.06007, 0.102512, 0.09982, 0.10346, 0.113598, 0.10301, 0.105663, 0.087508, 0.082388, 0.042849, 0.11957, 0.11476, 0.121479]"
CCOC(=O)C(C)(N)Cc1ccccc1I,"[-0.362202, 0.12597, -0.274012, 0.546153, -0.527014, 0.237936, -0.418348, -0.707107, -0.234818, 0.098645, -0.137685, -0.09991, -0.082677, -0.129513, 0.015494, -0.109932, 0.116688, 0.115758, 0.114467, 0.063293, 0.067467, 0.11897, 0.12208, 0.125427, 0.289351, 0.287637, 0.090695, 0.100352, 0.113967, 0.108203, 0.108647, 0.116018]"
Cc1ncoc1-c1nc(Cc2ccc(F)cc2F)no1,"[-0.385373, 0.237733, -0.421795, 0.24575, -0.144027, -0.002722, 0.348147, -0.472707, 0.355393, -0.218031, -0.031641, -0.082772, -0.250695, 0.330281, -0.159988, -0.362358, 0.275071, -0.145818, -0.284096, -0.081491, 0.135915, 0.144061, 0.143903, 0.129933, 0.129747, 0.131165, 0.115829, 0.145587, 0.174998]"
Cc1c(Cl)ccc2c(C(C)(C)CN)c(C)n(C)c12,"[-0.357774, 0.024719, 0.081866, -0.149109, -0.196839, -0.12468, -0.034983, -0.167707, 0.186703, -0.381011, -0.379699, 0.012521, -0.681407, 0.145912, -0.381654, -0.02942, -0.219714, 0.044948, 0.114478, 0.119595, 0.120052, 0.118538, 0.108288, 0.113436, 0.105586, 0.101883, 0.111669, 0.101461, 0.104682, 0.057702, 0.058098, 0.277951, 0.279335, 0.123059, 0.123209, 0.130456, 0.119686, 0.10064, 0.117523]"
O=C1O[C@@H]2[C@@H](C1=C)CC[C@]1(C)C=C[C@@H](OC(=O)C)[C@@H](C)[C@@H]21,"[-0.513502, 0.567921, -0.311341, 0.147019, -0.070638, -0.031018, -0.274717, -0.139955, -0.186167, 0.170086, -0.378998, -0.13357, -0.188812, 0.189651, -0.308518, 0.685556, -0.556919, -0.496866, 0.001105, -0.348902, -0.111178, 0.051195, 0.089561, 0.148188, 0.146714, 0.080848, 0.084901, 0.084877, 0.078299, 0.106768, 0.110384, 0.11514, 0.102656, 0.110502, 0.051835, 0.161878, 0.154288, 0.151902, 0.06544, 0.106613, 0.109633, 0.107229, 0.070912]"
O=C(N1c2c(cccc2)C2(OCCO2)C1=O)NCC,"[-0.552235, 0.664018, -0.304243, 0.176942, -0.112122, -0.0727, -0.129302, -0.062755, -0.198261, 0.311321, -0.307194, 0.036549, 0.038924, -0.313268, 0.439111, -0.453668, -0.447838, 0.089303, -0.364686, 0.120061, 0.106155, 0.109945, 0.112258, 0.073004, 0.082859, 0.081435, 0.070371, 0.318103, 0.084341, 0.065996, 0.116059, 0.107908, 0.113609]"
CCC1=C(C(=O)OC)[C@@H](C=Cc2ccccc2)NC(=O)N1,"[-0.312748, -0.160173, 0.278841, -0.305929, 0.582452, -0.546279, -0.246837, -0.125917, 0.190793, -0.168353, -0.131394, 0.103434, -0.14669, -0.098903, -0.109643, -0.095607, -0.144337, -0.464201, 0.691119, -0.64089, -0.449823, 0.10686, 0.10762, 0.105902, 0.100545, 0.092212, 0.104012, 0.101412, 0.108572, 0.067898, 0.112267, 0.11154, 0.109124, 0.104533, 0.103159, 0.10415, 0.103361, 0.323691, 0.334225]"
Cn1cc(C(=O)Nc2nnc3ccccn23)c(C(F)(F)F)n1,"[-0.261786, 0.244243, -0.087914, -0.172621, 0.559219, -0.483507, -0.433914, 0.378917, -0.295783, -0.325274, 0.260172, -0.167536, -0.066152, -0.150228, 0.005373, -0.079652, -0.035677, 0.769044, -0.247493, -0.243115, -0.241985, -0.286757, 0.135466, 0.136979, 0.136371, 0.142111, 0.30136, 0.147505, 0.118431, 0.128079, 0.116124]"
CCOC(=O)c1c(C)oc(NC(=O)Nc2ccccc2F)c1C(N)=O,"[-0.362086, 0.116111, -0.276705, 0.595184, -0.524168, -0.233397, 0.308558, -0.415357, -0.182992, 0.400928, -0.474899, 0.694288, -0.557573, -0.454783, 0.124794, -0.16193, -0.109627, -0.087444, -0.227199, 0.198492, -0.149333, -0.283269, 0.619461, -0.694151, -0.614327, 0.115118, 0.115299, 0.117347, 0.066659, 0.066012, 0.140406, 0.150227, 0.142048, 0.330951, 0.328297, 0.13341, 0.11067, 0.109443, 0.142236, 0.353972, 0.329329]"
Cc1cnc(C(N)=O)c(CCc2ccc(S(N)(=O)=O)cc2)n1,"[-0.409636, 0.292968, -0.018032, -0.278493, -0.00125, 0.571924, -0.689749, -0.567943, 0.243838, -0.193038, -0.171072, 0.140492, -0.148684, -0.074486, -0.131844, 1.238985, -0.812462, -0.60611, -0.609217, -0.073678, -0.139339, -0.359536, 0.136635, 0.135647, 0.135629, 0.104836, 0.335217, 0.36047, 0.107818, 0.109478, 0.088878, 0.084276, 0.119142, 0.121979, 0.358804, 0.358158, 0.116995, 0.122397]"
CCN(CC)C(=O)N1CC(CC(C)C)NCC1(C)C,"[-0.358565, 0.041135, -0.307374, 0.04841, -0.3693, 0.583067, -0.589013, -0.244124, -0.086616, 0.139345, -0.21546, 0.131063, -0.36708, -0.36635, -0.472491, -0.052541, 0.314733, -0.417839, -0.413626, 0.111821, 0.110247, 0.107704, 0.061104, 0.064934, 0.060205, 0.067836, 0.102084, 0.109471, 0.106272, 0.082241, 0.080338, 0.02717, 0.082912, 0.084887, 0.043125, 0.104106, 0.099695, 0.100596, 0.099743, 0.103073, 0.104227, 0.249395, 0.056223, 0.084193, 0.113867, 0.115798, 0.119454, 0.120582, 0.110722, 0.1186]"
CC(Sc1n[nH]c(=O)n1CC1CCCO1)c1nc2ccccc2o1,"[-0.35964, -0.005358, -0.057288, 0.205447, -0.318634, -0.2702, 0.579278, -0.597691, -0.178871, -0.078772, 0.179117, -0.191874, -0.15019, 0.070725, -0.325414, 0.374591, -0.448565, 0.131131, -0.145091, -0.112035, -0.084329, -0.189423, 0.178857, -0.210233, 0.120479, 0.125751, 0.132038, 0.122517, 0.336602, 0.106422, 0.097197, 0.038161, 0.085376, 0.092349, 0.081812, 0.079551, 0.057649, 0.043569, 0.128808, 0.110392, 0.108176, 0.137611]"
Cn1c2ncccc2c(=O)n1CCOc1ccccc1F,"[-0.240414, -0.059229, 0.283999, -0.391659, 0.128253, -0.176176, -0.002128, -0.175141, 0.458983, -0.519896, -0.129727, -0.065969, 0.038686, -0.225405, 0.145659, -0.219245, -0.098234, -0.10714, -0.218486, 0.19128, -0.144199, 0.128199, 0.109009, 0.115087, 0.092698, 0.124545, 0.124128, 0.102047, 0.10424, 0.076784, 0.064337, 0.125604, 0.109503, 0.108413, 0.141594]"
CC12CC34CC(O)C5C(CO)(CO)CC(=O)CC5(C)C3CC1C2C4,"[-0.370976, 0.140267, -0.228999, 0.13814, -0.267241, 0.256417, -0.562064, -0.150358, 0.070011, 0.04596, -0.529158, 0.066674, -0.558478, -0.320358, 0.535531, -0.511555, -0.330507, 0.152723, -0.385599, -0.071215, -0.146789, -0.103482, -0.113896, -0.188261, 0.107018, 0.104145, 0.10128, 0.084947, 0.089908, 0.090463, 0.080461, 0.041418, 0.354601, 0.059439, 0.066271, 0.069012, 0.387375, 0.067045, 0.033396, 0.354603, 0.124747, 0.116894, 0.119345, 0.125355, 0.111583, 0.108139, 0.115588, 0.051656, 0.074378, 0.07006, 0.084109, 0.085373, 0.075326, 0.079276]"
C=CCC1(CC=C)CCCN1C(=O)C1=C(C)NC(=O)N[C@H]1C,"[-0.353961, 0.001643, -0.22113, 0.251967, -0.215153, 0.00207, -0.354342, -0.200478, -0.130593, -0.020129, -0.230791, 0.503049, -0.566616, -0.275854, 0.266166, -0.397614, -0.460533, 0.688499, -0.654182, -0.475734, 0.237732, -0.40541, 0.136141, 0.12722, 0.079043, 0.105849, 0.095203, 0.106001, 0.088739, 0.081055, 0.131974, 0.127865, 0.087827, 0.090965, 0.078292, 0.087538, 0.065897, 0.063768, 0.1382, 0.129634, 0.13448, 0.329172, 0.317444, 0.051074, 0.117815, 0.120213, 0.119987]"
CCOC(=O)C(CC)n1cc(I)cn1,"[-0.366195, 0.124393, -0.28381, 0.564972, -0.51569, -0.051939, -0.113936, -0.320829, 0.163237, -0.10513, -0.072086, -0.065242, -0.040676, -0.308479, 0.116531, 0.119358, 0.117531, 0.071196, 0.067251, 0.112835, 0.090795, 0.091259, 0.10841, 0.107533, 0.109732, 0.144797, 0.134186]"
Cc1nnc2sc(-c3ccccc3I)nn12,"[-0.408072, 0.304025, -0.309395, -0.295302, 0.16434, 0.050485, 0.137698, 0.002581, -0.093824, -0.088776, -0.061612, -0.115074, 0.033934, -0.070562, -0.224172, 0.041566, 0.143917, 0.156211, 0.144387, 0.125705, 0.117908, 0.119489, 0.12454]"
Cc1cn2c([nH]1)c(-c1nc3ccccc3[nH]1)c(=O)c1ccccc21,"[-0.390852, 0.234532, -0.207061, -0.045169, 0.31708, -0.323291, -0.331393, 0.376364, -0.523006, 0.150296, -0.177094, -0.124819, -0.118195, -0.193584, 0.140974, -0.342801, 0.377657, -0.54509, -0.105128, -0.075536, -0.116982, -0.06775, -0.183417, 0.162619, 0.137024, 0.14245, 0.137857, 0.157406, 0.318205, 0.115671, 0.101053, 0.101321, 0.122237, 0.320016, 0.114802, 0.111504, 0.111623, 0.120478]"
FC(F)(F)C(O)(C(F)(F)F)C1C(=O)c2c(cccc2)CC1,"[-0.217305, 0.725791, -0.230338, -0.235788, -0.02455, -0.514712, 0.695562, -0.216899, -0.241715, -0.225651, -0.157886, 0.442242, -0.452697, -0.099989, 0.111422, -0.15856, -0.061653, -0.110924, -0.080727, -0.172141, -0.139572, 0.399008, 0.114722, 0.114393, 0.110408, 0.113945, 0.115169, 0.104086, 0.101428, 0.09515, 0.09778]"
C[C@H](N)C(=O)N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@@H]12,"[-0.372523, 0.129409, -0.697426, 0.510467, -0.556377, -0.469649, 0.152067, 0.613361, -0.5421, -0.513429, -0.186529, -0.134405, -0.031268, -0.247025, 0.685009, -0.535024, -0.552071, -0.118198, 0.120848, 0.110986, 0.123227, 0.068326, 0.280973, 0.298364, 0.294456, 0.422675, 0.099548, 0.101639, 0.085342, 0.081212, 0.101783, 0.135594, 0.421256, 0.119484]"
SC1=C(C#N)C(=O)NC(c2occc2)N1c1cc(C)ccc1,"[-0.133783, 0.224613, -0.290594, 0.306396, -0.475441, 0.568737, -0.55968, -0.485456, 0.23057, 0.117753, -0.155469, 0.045908, -0.198029, -0.204232, -0.175023, 0.166245, -0.223936, 0.177194, -0.374012, -0.156899, -0.070077, -0.16325, 0.17978, 0.324645, 0.06225, 0.118947, 0.150797, 0.153376, 0.129173, 0.123488, 0.120217, 0.120731, 0.112815, 0.106228, 0.126019]"
CCOC1OC2C(CO)OC(n3cnc4c(N)ncnc34)C2O1,"[-0.360896, 0.128525, -0.335627, 0.498707, -0.358501, 0.082768, 0.116546, 0.064594, -0.536103, -0.345051, 0.24003, -0.136485, 0.143645, -0.394056, -0.056576, 0.441565, -0.623336, -0.513627, 0.271392, -0.482182, 0.279676, 0.060896, -0.347357, 0.115844, 0.116204, 0.112788, 0.057338, 0.054205, 0.039301, 0.056123, 0.069186, 0.058306, 0.056542, 0.378683, 0.078197, 0.121637, 0.344901, 0.348058, 0.082009, 0.07213]"
Cc1ccc(C(=O)C(C)c2cnc3n(C)c(=O)[nH]c(=O)n23)cc1,"[-0.380609, 0.175592, -0.162298, -0.094129, -0.04193, 0.428834, -0.467809, -0.084144, -0.354867, 0.107574, -0.074663, -0.451199, 0.390681, -0.167341, -0.197058, 0.647748, -0.563483, -0.517857, 0.679449, -0.526285, -0.217803, -0.095126, -0.160213, 0.122361, 0.124824, 0.119786, 0.113329, 0.092308, 0.10542, 0.119925, 0.118065, 0.107051, 0.133464, 0.12563, 0.119657, 0.131569, 0.364254, 0.11417, 0.115124]"
O=C(O)C1Cc2cc(Cc3cccs3)c(Cl)c(Cl)c2O1,"[-0.537589, 0.636581, -0.531655, 0.089205, -0.208717, 0.022362, -0.17259, 0.037495, -0.184693, 0.040193, -0.193774, -0.111468, -0.202995, 0.034142, 0.036351, -0.076983, -0.013098, -0.072881, 0.151095, -0.237627, 0.427985, 0.094956, 0.114942, 0.113908, 0.12396, 0.107863, 0.111009, 0.130912, 0.119182, 0.151928]"
CC(OC(=O)c1scnc1C1CC1)c1cn(-c2ccccc2)nn1,"[-0.394278, 0.226019, -0.311797, 0.605646, -0.513757, -0.253914, 0.097849, 0.029098, -0.337815, 0.243217, -0.073745, -0.212873, -0.211661, 0.077458, -0.150063, 0.121356, 0.146684, -0.171834, -0.071829, -0.104404, -0.075464, -0.162363, -0.135417, -0.26137, 0.126085, 0.1262, 0.132589, 0.072694, 0.145319, 0.105029, 0.117262, 0.117727, 0.116847, 0.113048, 0.144289, 0.122962, 0.108493, 0.109023, 0.114327, 0.123366]"
[O-][N+](=O)c1ccc(NC(=O)Nc2n(C)nc(C)c2[N+]#N)cc1,"[-0.387808, 0.582134, -0.386422, 0.039194, -0.08847, -0.176333, 0.266129, -0.436633, 0.692216, -0.526941, -0.469721, 0.284131, 0.169186, -0.245119, -0.290627, 0.261752, -0.404832, -0.125695, 0.339114, 0.024238, -0.184647, -0.091397, 0.139593, 0.143393, 0.331612, 0.343027, 0.140854, 0.151347, 0.150348, 0.165558, 0.156111, 0.157105, 0.139302, 0.138302]"
O=C(O)c1cnnn1-c1nc(-c2ccccc2)cs1,"[-0.520153, 0.651582, -0.53278, -0.014811, -0.061987, -0.189147, -0.106977, 0.087812, 0.21261, -0.368264, 0.191174, 0.040855, -0.118084, -0.096341, -0.098405, -0.095331, -0.135426, -0.261069, 0.109041, 0.431542, 0.160452, 0.108828, 0.109304, 0.105977, 0.107067, 0.10988, 0.172652]"
Fc1ccc(-c2nc(-c3nn[nH]c3)oc2-c2ccncc2)cc1,"[-0.16678, 0.305726, -0.225648, -0.083207, 0.031056, 0.089208, -0.424326, 0.355618, 0.015286, -0.21874, -0.093968, -0.109605, -0.042622, -0.202942, 0.099423, 0.07921, -0.180091, 0.099495, -0.35407, 0.095485, -0.173632, -0.093215, -0.225276, 0.143197, 0.11948, 0.328968, 0.151929, 0.126052, 0.087773, 0.09264, 0.118733, 0.110085, 0.144757]"
COC(=O)C1(NCC=Cc2ccc(F)cc2)CC1,"[-0.125345, -0.240831, 0.526721, -0.532738, 0.122825, -0.429465, 0.021027, -0.110336, -0.147414, 0.076962, -0.11561, -0.231647, 0.295848, -0.172205, -0.233662, -0.112256, -0.247772, -0.240634, 0.102918, 0.10939, 0.103356, 0.252776, 0.051963, 0.079984, 0.096232, 0.099143, 0.115355, 0.139577, 0.140742, 0.109088, 0.118867, 0.129557, 0.12387, 0.123714]"
O=C1NC(=O)C(COCC)C(Cc2ccccc2)=C1CC,"[-0.54692, 0.557773, -0.466108, 0.587332, -0.575793, -0.190713, 0.059298, -0.291008, 0.116013, -0.369411, 0.115477, -0.226599, 0.121708, -0.158275, -0.099505, -0.118529, -0.091094, -0.145812, -0.128436, -0.083662, -0.329491, 0.342215, 0.142555, 0.06846, 0.066239, 0.049185, 0.036611, 0.114171, 0.116622, 0.112836, 0.103734, 0.114804, 0.114639, 0.107785, 0.107143, 0.106595, 0.094857, 0.082233, 0.078713, 0.101548, 0.106058, 0.096752]"
ClCCn1nnc2n(c1=O)cnc2C(=O)NOCc1ccccc1,"[-0.159118, -0.063151, -0.047391, -0.086978, -0.013347, -0.189545, 0.197517, -0.156902, 0.565533, -0.501193, 0.177607, -0.354435, -0.013354, 0.501044, -0.497194, -0.294457, -0.143354, -0.003281, 0.069754, -0.146792, -0.098167, -0.102637, -0.098228, -0.139676, 0.113685, 0.132052, 0.121588, 0.116375, 0.137187, 0.292465, 0.074624, 0.07768, 0.110606, 0.104512, 0.103246, 0.10573, 0.107993]"
O=C(O)c1ccoc1CS(=O)c1ccccc1F,"[-0.53198, 0.656958, -0.541587, -0.2325, -0.220253, 0.049596, -0.134969, 0.267535, -0.339164, 0.582394, -0.577874, -0.188769, -0.06918, -0.113435, -0.045423, -0.230448, 0.295786, -0.138837, 0.415854, 0.147513, 0.126998, 0.174044, 0.153014, 0.119333, 0.115657, 0.113494, 0.146244]"
COc1ccsc1S(=O)(=O)Nc1ncccc1F,"[-0.132969, -0.172181, 0.290538, -0.232795, -0.121425, 0.148727, -0.364258, 1.22809, -0.580286, -0.566435, -0.543238, 0.304038, -0.400161, 0.0873, -0.157992, -0.158611, 0.159708, -0.121875, 0.104404, 0.105735, 0.121286, 0.151867, 0.167585, 0.327161, 0.087477, 0.122757, 0.145555]"
Clc1ncc(Cn2c(=NC#N)scc2)cc1,"[-0.128277, 0.298552, -0.361629, 0.060112, 0.020767, -0.064622, -0.04809, 0.284938, -0.426543, 0.438535, -0.57419, 0.080131, -0.226824, -0.023286, -0.055781, -0.187059, 0.095692, 0.11456, 0.11099, 0.180608, 0.138635, 0.124242, 0.148537]"
CC(C)N(CC(F)(F)F)c1ccc(C(=O)O)nn1,"[-0.393621, 0.216279, -0.396028, -0.134049, -0.248374, 0.760212, -0.254301, -0.2488, -0.241361, 0.310547, -0.19582, -0.053374, -0.002894, 0.620572, -0.556114, -0.557582, -0.136153, -0.245254, 0.125531, 0.116864, 0.122034, 0.060526, 0.12278, 0.114421, 0.126986, 0.136744, 0.141712, 0.123635, 0.130806, 0.434074]"
COC(=O)c1cc2ccsc2c(O)c1C(=O)OC,"[-0.12834, -0.245479, 0.581014, -0.519741, -0.045933, -0.172639, 0.0966, -0.158191, -0.151829, 0.053632, -0.136315, 0.2921, -0.461823, -0.196979, 0.606857, -0.525335, -0.246279, -0.123585, 0.10931, 0.105032, 0.112265, 0.125948, 0.142872, 0.159436, 0.404403, 0.107526, 0.104184, 0.11129]"
C=CCn1c(SCC=CC)nc2c1c(=O)n(C)c(=O)n2C,"[-0.328751, -0.053281, -0.029818, -0.007189, 0.234891, -0.07537, -0.121067, -0.136314, -0.019164, -0.337347, -0.480976, 0.26791, -0.185731, 0.468251, -0.542008, -0.18701, -0.202827, 0.568833, -0.57263, -0.145609, -0.196079, 0.136823, 0.141823, 0.103593, 0.114157, 0.093857, 0.115125, 0.109619, 0.104756, 0.095135, 0.115527, 0.117704, 0.115892, 0.113451, 0.115447, 0.125556, 0.125114, 0.113702, 0.124006]"
Cc1ccc2oc(-c3nccn3CCN(C)S(C)(=O)=O)c(C)c2c1,"[-0.373349, 0.140677, -0.158425, -0.199107, 0.192066, -0.196502, 0.069911, 0.196896, -0.40958, -0.045469, -0.133463, 0.010611, -0.057704, -0.043144, -0.279788, -0.21196, 1.221771, -0.522629, -0.597522, -0.587483, 0.022808, -0.338087, -0.05103, -0.189448, 0.116603, 0.11673, 0.116169, 0.111585, 0.132934, 0.119863, 0.131402, 0.090022, 0.088519, 0.093232, 0.081449, 0.096821, 0.114839, 0.115948, 0.186447, 0.185365, 0.177428, 0.119687, 0.1185, 0.114188, 0.11222]"
CC(C)CC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1,"[-0.364793, 0.132062, -0.358505, -0.218994, 0.01606, 0.399826, -0.460724, -0.009933, -0.272738, 0.215682, -0.14933, 0.046315, -0.260189, 0.014265, -0.271649, 0.047362, -0.162154, -0.187651, 0.021194, -0.454664, -0.029854, 0.104518, 0.101227, 0.098628, 0.036868, 0.089132, 0.10382, 0.098887, 0.083046, 0.072386, 0.138707, 0.317689, 0.116403, 0.142857, 0.122303, 0.087668, 0.082022, 0.054387, 0.06921, 0.241238, 0.080263, 0.067156]"
COC(=O)C(C)n1c(N2CCNCC2)nc2c1NCCC2,"[-0.130011, -0.241133, 0.566278, -0.501351, 0.045192, -0.369911, -0.154721, 0.316223, -0.247113, -0.035251, 0.011449, -0.441891, -0.015314, -0.038122, -0.509213, 0.04943, 0.163503, -0.431744, 0.029697, -0.143146, -0.152418, 0.115113, 0.108896, 0.106323, 0.084297, 0.126071, 0.118708, 0.130709, 0.063269, 0.074201, 0.048231, 0.054251, 0.237845, 0.076554, 0.063401, 0.07949, 0.050567, 0.26024, 0.051, 0.067337, 0.079245, 0.077474, 0.085075, 0.071268]"
CNc1ncc(-c2nnnn2-c2ccccc2)c(CN(C)C)n1,"[-0.163491, -0.333492, 0.529137, -0.47724, 0.144866, -0.190551, 0.249276, -0.321258, -0.086539, -0.152972, 0.046905, 0.143247, -0.15517, -0.073736, -0.096167, -0.077446, -0.155799, 0.286013, -0.114534, -0.097576, -0.228881, -0.228598, -0.479466, 0.094686, 0.104375, 0.108704, 0.30588, 0.10066, 0.105162, 0.110801, 0.109504, 0.112835, 0.127754, 0.100401, 0.08123, 0.083048, 0.100087, 0.101804, 0.082202, 0.10291, 0.101427]"
CCc1nnc2n1N=C(C)C(C(=O)Nc1ccccc1)S2,"[-0.31473, -0.148723, 0.258962, -0.315162, -0.287088, 0.152241, 0.048815, -0.262314, 0.302581, -0.417913, -0.20774, 0.541133, -0.488229, -0.423955, 0.25019, -0.209462, -0.079642, -0.123181, -0.076905, -0.192787, -0.003964, 0.098777, 0.109398, 0.111023, 0.112099, 0.102978, 0.148762, 0.147264, 0.144273, 0.149608, 0.305109, 0.122436, 0.107027, 0.103542, 0.10845, 0.127125]"
S=c1n2c(n[nH]1)NC(=O)C1(N2)c2c(cccc2)-c2c1cccc2,"[-0.532064, 0.294088, -0.049821, 0.394088, -0.360313, -0.170385, -0.422918, 0.53221, -0.484736, 0.052142, -0.300225, -0.026993, 0.03418, -0.124791, -0.083651, -0.091995, -0.113965, 0.026625, -0.000317, -0.112182, -0.093986, -0.087894, -0.124572, 0.336232, 0.361494, 0.270551, 0.113624, 0.105242, 0.10825, 0.107042, 0.115983, 0.108965, 0.10854, 0.111552]"
Cn1c(O)c(C2(C#N)CCCCC2)c(=O)n(C)c1=O,"[-0.221288, -0.194411, 0.424442, -0.43708, -0.350328, 0.151089, 0.284284, -0.473691, -0.184072, -0.122873, -0.123763, -0.131625, -0.172769, 0.481512, -0.514532, -0.183847, -0.204268, 0.585633, -0.569001, 0.154456, 0.117487, 0.118999, 0.404732, 0.097186, 0.088089, 0.075444, 0.076065, 0.067334, 0.064797, 0.075289, 0.073028, 0.089172, 0.092029, 0.122964, 0.122405, 0.117114]"
NC(CO)c1c[nH]c2cccc(Br)c12,"[-0.708465, 0.139351, 0.044221, -0.541666, -0.073696, -0.04102, -0.280745, 0.182232, -0.200262, -0.086625, -0.182672, 0.085344, -0.121845, -0.08709, 0.280449, 0.283188, 0.04729, 0.037767, 0.070407, 0.367648, 0.11904, 0.315666, 0.122168, 0.110256, 0.119058]"
CC(N)(C#N)c1ccc(OCc2ccccc2)cc1,"[-0.421701, 0.296844, -0.722664, 0.261894, -0.456526, -0.018725, -0.097119, -0.230623, 0.269491, -0.249894, 0.024243, 0.057969, -0.140043, -0.090238, -0.108313, -0.090661, -0.1507, -0.20769, -0.095864, 0.129963, 0.134855, 0.131056, 0.307683, 0.303974, 0.108934, 0.116698, 0.090969, 0.072898, 0.111598, 0.104882, 0.104635, 0.10231, 0.108077, 0.132917, 0.10887]"
CC(C)CC(O)C(N)Cc1ccccc1Br,"[-0.368192, 0.133278, -0.360879, -0.242478, 0.186502, -0.549413, 0.14219, -0.715536, -0.214861, 0.074703, -0.13348, -0.095986, -0.087543, -0.137638, 0.052245, -0.124556, 0.102433, 0.104017, 0.098739, 0.041916, 0.102932, 0.09794, 0.098278, 0.069273, 0.085478, 0.043601, 0.350638, 0.047478, 0.281883, 0.284032, 0.077292, 0.103423, 0.115013, 0.107929, 0.110789, 0.118559]"
NC1CCC(=O)N(C2CCCCC2)C1c1ccccn1,"[-0.70107, 0.168374, -0.164066, -0.258173, 0.509606, -0.576021, -0.23144, 0.145444, -0.188091, -0.109301, -0.127, -0.116985, -0.179748, -0.015066, 0.200466, -0.170443, -0.032059, -0.15676, 0.097677, -0.380396, 0.286863, 0.281744, 0.056352, 0.07729, 0.088975, 0.114809, 0.117432, 0.05321, 0.064425, 0.086676, 0.064262, 0.070288, 0.06309, 0.064455, 0.058321, 0.064316, 0.088548, 0.075631, 0.072182, 0.119765, 0.113656, 0.118701, 0.084061]"
[O-][N+](=O)c1ccc(C(=O)OC2C3OOC(O3)CC2)cc1,"[-0.383994, 0.581477, -0.384293, 0.06569, -0.10941, -0.074656, -0.034079, 0.576082, -0.510714, -0.302179, 0.105787, 0.266657, -0.185136, -0.196193, 0.327354, -0.345296, -0.229278, -0.181795, -0.076273, -0.109147, 0.136875, 0.129662, 0.080913, 0.091877, 0.077993, 0.105495, 0.107149, 0.096621, 0.105602, 0.130068, 0.137141]"
Cn1nc(I)c2cc(N)cnc12,"[-0.238774, 0.146021, -0.308771, 0.059791, -0.055546, -0.068027, -0.199099, 0.230875, -0.662833, 0.011988, -0.36498, 0.201589, 0.12107, 0.130836, 0.122814, 0.128472, 0.320115, 0.323243, 0.101216]"
c1ccc2c(c1)CC1NC2(C2SCCCS2)c2ccccc21,"[-0.105831, -0.102625, -0.132866, -0.022701, 0.078674, -0.152916, -0.228142, 0.13471, -0.491745, 0.182532, -0.053392, -0.139001, -0.135458, -0.101726, -0.131108, -0.158064, 0.000724, -0.135334, -0.100205, -0.104208, -0.143219, 0.026439, 0.102234, 0.103688, 0.096953, 0.109009, 0.097452, 0.096291, 0.066111, 0.25596, 0.08816, 0.103089, 0.091428, 0.091237, 0.084607, 0.107249, 0.095139, 0.11177, 0.101424, 0.101969, 0.111692]"
CCOC(=O)C=C(C)Nc1ccc(SC)cc1,"[-0.366426, 0.125896, -0.312814, 0.611558, -0.580888, -0.510299, 0.380476, -0.410388, -0.383345, 0.206809, -0.183278, -0.137966, 0.047442, -0.076176, -0.352644, -0.130237, -0.162764, 0.111968, 0.113509, 0.111558, 0.057414, 0.058422, 0.140389, 0.147234, 0.124947, 0.143219, 0.313135, 0.125656, 0.114851, 0.15718, 0.136052, 0.136502, 0.118901, 0.124108]"
Cc1nn(-c2ccc(F)cc2)c2c1c(=O)c(C(=O)NC(C)C)cn2C,"[-0.388027, 0.271568, -0.359892, 0.041018, 0.120196, -0.127279, -0.21261, 0.30335, -0.160646, -0.211041, -0.119761, 0.185175, -0.271408, 0.425894, -0.519076, -0.264355, 0.54089, -0.609229, -0.429959, 0.261724, -0.395673, -0.391111, 0.050676, 0.009458, -0.223298, 0.132571, 0.132961, 0.135041, 0.128981, 0.148638, 0.149514, 0.132211, 0.287223, 0.054225, 0.113525, 0.111567, 0.112653, 0.113085, 0.110309, 0.111999, 0.124952, 0.123156, 0.137569, 0.113235]"
C[C@@H](CN(C)c1nnnn1-c1ccccc1)C(=N)N,"[-0.350745, -0.042518, -0.048516, -0.140939, -0.213117, 0.33283, -0.372298, -0.07961, -0.167784, -0.008063, 0.150088, -0.148315, -0.073502, -0.089511, -0.072971, -0.147495, 0.523547, -0.757795, -0.714594, 0.104649, 0.101785, 0.106343, 0.072879, 0.07519, 0.070166, 0.100974, 0.116985, 0.112621, 0.129764, 0.111296, 0.109616, 0.113619, 0.131259, 0.303115, 0.328383, 0.332663]"
O=C(c1ccc(N(CC#C)Cc2nc3c(N)nc(N)nc3cc2)cc1)C,"[-0.510046, 0.503497, -0.102036, -0.076794, -0.212328, 0.205651, -0.142535, -0.00671, 0.007407, -0.36297, -0.10702, 0.22214, -0.371832, -0.000317, 0.447593, -0.629098, -0.588882, 0.610453, -0.68132, -0.580519, 0.220202, -0.114961, -0.15634, -0.206984, -0.060611, -0.464636, 0.105145, 0.114295, 0.108325, 0.112967, 0.24996, 0.103193, 0.090051, 0.349802, 0.335641, 0.348697, 0.351561, 0.12627, 0.117179, 0.111507, 0.111843, 0.142004, 0.138335, 0.142223]"
S1(=O)(=O)C[C@H]2SC(=NN=C(c3ccccc3)C)N[C@@H]2C1,"[1.145663, -0.591011, -0.587119, -0.330448, -0.019339, -0.101392, 0.312292, -0.325504, -0.257486, 0.265947, 0.019063, -0.128304, -0.094927, -0.099667, -0.097378, -0.1368, -0.405005, -0.418454, 0.153836, -0.362031, 0.154984, 0.167437, 0.103175, 0.107477, 0.106214, 0.101398, 0.104822, 0.111511, 0.130397, 0.139221, 0.129639, 0.316871, 0.062323, 0.163355, 0.159239]"
N#Cc1cc2c(n(Cc3cccnc3)c1=O)CCNC2,"[-0.45743, 0.302928, -0.122934, -0.060228, -0.06525, 0.197857, -0.105089, -0.069891, 0.033832, -0.084103, -0.134702, 0.085763, -0.339752, 0.031784, 0.453196, -0.540918, -0.22331, 0.026036, -0.430009, -0.00114, 0.134765, 0.121296, 0.098428, 0.121151, 0.121047, 0.089314, 0.092866, 0.114722, 0.095431, 0.081287, 0.046313, 0.254949, 0.078341, 0.053451]"
O=C(C(NC1COc2ccccc21)c1ccccc1)N1CCCCC1,"[-0.541389, 0.460787, -0.003065, -0.458388, 0.112217, 0.016612, -0.257287, 0.225183, -0.224055, -0.081942, -0.146192, -0.114819, -0.068847, 0.053456, -0.152203, -0.09048, -0.105363, -0.087714, -0.132861, -0.183406, -0.020581, -0.150474, -0.123302, -0.15329, -0.032138, 0.061716, 0.242432, 0.044904, 0.090627, 0.081303, 0.131239, 0.104654, 0.1018, 0.101347, 0.105809, 0.10183, 0.103691, 0.103146, 0.113339, 0.069037, 0.08695, 0.08148, 0.082691, 0.067637, 0.073921, 0.082263, 0.078861, 0.078486, 0.070376]"
C=C1N=C2C3CCN(CC3)[C@@H]2[C@@H](c2cc(OC)ccc2OC)[C@@H]1C#N,"[-0.403402, 0.246059, -0.423032, 0.243218, -0.037332, -0.172532, -0.030841, -0.240527, -0.031572, -0.17721, 0.008558, -0.05014, -0.012692, -0.246242, 0.243508, -0.223258, -0.12635, -0.220097, -0.202744, 0.185361, -0.205683, -0.130244, -0.089659, 0.313881, -0.46405, 0.153719, 0.153681, 0.081135, 0.085419, 0.083241, 0.07403, 0.069653, 0.072467, 0.068857, 0.081302, 0.083859, 0.083775, 0.083484, 0.1253, 0.106457, 0.091648, 0.092474, 0.117968, 0.121247, 0.091964, 0.10759, 0.097417, 0.120333]"
CCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c1cscn1,"[-0.363427, 0.119944, -0.281862, 0.601096, -0.549983, -0.300231, 0.244542, -0.397522, -0.144687, -0.215793, 0.559806, -0.582647, -0.188674, -0.208032, 0.076779, 0.163214, -0.250053, 0.091971, 0.011827, -0.342504, 0.114206, 0.11258, 0.11492, 0.068426, 0.062563, 0.139598, 0.135117, 0.132312, 0.107208, 0.110491, 0.128829, 0.099962, 0.121264, 0.113953, 0.088274, 0.16519, 0.141344]"
Cc1nc(CNCC2CCCC(C)C2)sc1C,"[-0.376961, 0.198647, -0.405639, 0.167886, -0.04836, -0.422551, -0.015226, 0.007137, -0.156024, -0.112684, -0.161283, 0.087586, -0.369214, -0.189207, -0.048526, -0.000308, -0.343095, 0.118443, 0.130945, 0.119864, 0.083467, 0.101227, 0.236063, 0.054169, 0.048983, 0.049169, 0.066164, 0.054413, 0.06821, 0.06377, 0.062458, 0.067182, 0.041699, 0.099447, 0.101542, 0.098871, 0.072214, 0.074541, 0.122752, 0.122374, 0.129856]"
COc1ccc(F)cc1C1(CN)CCC(OC)(OC)CC1,"[-0.133745, -0.183345, 0.188917, -0.207785, -0.219546, 0.273567, -0.172481, -0.270121, -0.018604, 0.086502, 0.004483, -0.67052, -0.159458, -0.25955, 0.446534, -0.330497, -0.119308, -0.317244, -0.124144, -0.239242, -0.1654, 0.095947, 0.095774, 0.109072, 0.118698, 0.137379, 0.137874, 0.065898, 0.056761, 0.280821, 0.27045, 0.08248, 0.079659, 0.094162, 0.104329, 0.1006, 0.082508, 0.079284, 0.076613, 0.101777, 0.082563, 0.0997, 0.081316, 0.079972, 0.077353]"
COc1c(Cl)cc(Cl)cc1C=CCN1CCNCC1,"[-0.126852, -0.230715, 0.129143, 0.069857, -0.093222, -0.218714, 0.164037, -0.128258, -0.203994, 0.050779, -0.149995, -0.087422, -0.036846, -0.208993, -0.052331, -0.006804, -0.438206, -0.001194, -0.058586, 0.088801, 0.087375, 0.109031, 0.145716, 0.1282, 0.115755, 0.103653, 0.059609, 0.08207, 0.067565, 0.03957, 0.0556, 0.068909, 0.24031, 0.069573, 0.063457, 0.044273, 0.058849]"
Fc1c(F)cc2n(O)c(C(=O)C)c(C(F)(F)F)[n+](=O)c2c1,"[-0.09065, 0.231646, 0.259148, -0.083398, -0.250298, 0.127712, 0.19791, -0.342776, 0.069839, 0.492079, -0.364446, -0.495476, -0.161999, 0.756638, -0.214892, -0.210378, -0.225634, 0.376607, -0.27588, 0.065924, -0.206051, 0.186955, 0.414799, 0.194701, 0.164223, 0.192354, 0.191343]"
CC(=O)Nc1nc2c(=O)c3ccccc3sc2s1,"[-0.486358, 0.657144, -0.555334, -0.413764, 0.324063, -0.401937, 0.060005, 0.368428, -0.468932, -0.069132, -0.077738, -0.099841, -0.062499, -0.14071, 0.048923, 0.055632, -0.081917, 0.043504, 0.157958, 0.157772, 0.167597, 0.344446, 0.120082, 0.113681, 0.115763, 0.123164]"
O=C1C2CCCN2C(c2ccco2)N1c1ccc(F)cc1,"[-0.534397, 0.476746, 0.016511, -0.152513, -0.147309, -0.025387, -0.261708, 0.146939, 0.13704, -0.212181, -0.197234, 0.028474, -0.161292, -0.225948, 0.17057, -0.134321, -0.219633, 0.290472, -0.17072, -0.215419, -0.145255, 0.077772, 0.082239, 0.086609, 0.084686, 0.068404, 0.072548, 0.061164, 0.060831, 0.146704, 0.143974, 0.115921, 0.126673, 0.144267, 0.142596, 0.122176]"
O=S(=O)(NCC1N=c2ccccc2=N1)c1ccc(F)cc1,"[-0.591578, 1.168221, -0.57372, -0.55093, 0.001953, 0.209955, -0.364427, 0.192217, -0.153271, -0.063174, -0.061605, -0.154137, 0.207614, -0.422345, -0.141342, -0.026533, -0.224772, 0.323981, -0.159151, -0.230518, -0.041893, 0.326941, 0.096173, 0.104182, 0.103165, 0.124002, 0.116771, 0.116528, 0.125939, 0.114883, 0.149784, 0.15101, 0.126079]"
Clc1ccsc1-c1nc(C2CCOC2)no1,"[-0.061358, 0.131832, -0.175152, -0.145311, 0.154088, -0.168416, 0.392068, -0.494717, 0.324428, -0.055581, -0.179691, 0.072327, -0.303712, 0.03869, -0.280602, -0.088146, 0.155545, 0.165175, 0.096552, 0.092311, 0.091177, 0.045085, 0.063247, 0.053051, 0.077111]"
CCc1ccsc1-c1nc(CC(=O)NC2CCCC2)no1,"[-0.322711, -0.113413, 0.114606, -0.1739, -0.159931, 0.118952, -0.17113, 0.388313, -0.498494, 0.377163, -0.335334, 0.590465, -0.576128, -0.474068, 0.179392, -0.182145, -0.116638, -0.110362, -0.187392, -0.294615, -0.078353, 0.102869, 0.103451, 0.109582, 0.090413, 0.092813, 0.13392, 0.158002, 0.154278, 0.143291, 0.307192, 0.049584, 0.080471, 0.082892, 0.068112, 0.064736, 0.062851, 0.064513, 0.081695, 0.075063]"
O=S(=O)(O)OCCc1cc(O)c(O)c(Br)c1,"[-0.579487, 1.415823, -0.603792, -0.606721, -0.367733, 0.096511, -0.194135, 0.121754, -0.268127, 0.237535, -0.466933, 0.128073, -0.482228, 0.007694, -0.103384, -0.224468, 0.470483, 0.081067, 0.070452, 0.106933, 0.102711, 0.137369, 0.395714, 0.398397, 0.126494]"
NCCc1snnc1-c1ccc2c(c1)OCO2,"[-0.689252, 0.079802, -0.1778, -0.0032, 0.101569, -0.176107, -0.131251, 0.065794, 0.043432, -0.142507, -0.196065, 0.158701, 0.164327, -0.232907, -0.251194, 0.222702, -0.253514, 0.283705, 0.287342, 0.032124, 0.066432, 0.102286, 0.10058, 0.107569, 0.138631, 0.14533, 0.076816, 0.076654]"
NC(=O)CN1CCCC(C(=O)N2CCN(c3ncncn3)CC2)C1,"[-0.690974, 0.623391, -0.617627, -0.183488, -0.183064, -0.023295, -0.144457, -0.134492, -0.118708, 0.474721, -0.556172, -0.18785, -0.033078, -0.041917, -0.120076, 0.496899, -0.498292, 0.318336, -0.477669, 0.317842, -0.496062, -0.041828, -0.051098, -0.052479, 0.351661, 0.321102, 0.115238, 0.092512, 0.048376, 0.075078, 0.067639, 0.083353, 0.082347, 0.079955, 0.075193, 0.077439, 0.102732, 0.097247, 0.082562, 0.085437, 0.086329, 0.098393, 0.083639, 0.096094, 0.077269, 0.070313, 0.071531]"
Cc1cc(-c2c(O)n(C)c(=O)n(C)c2=O)n(C)n1,"[-0.37973, 0.248373, -0.361033, 0.140483, -0.355569, 0.425408, -0.455851, -0.179679, -0.222553, 0.579487, -0.565229, -0.189634, -0.202616, 0.501147, -0.533333, 0.167053, -0.241486, -0.415504, 0.123463, 0.126351, 0.121078, 0.151631, 0.420134, 0.150346, 0.117577, 0.119425, 0.113832, 0.117831, 0.125921, 0.130102, 0.115677, 0.106899]"
CCc1noc(C)c1COc1cccc2c1NC(=O)CO2,"[-0.318831, -0.121434, 0.176001, -0.300463, -0.084884, 0.267242, -0.405227, -0.191302, 0.076137, -0.237515, 0.185758, -0.265989, -0.072213, -0.241816, 0.17889, 0.006969, -0.378601, 0.549587, -0.557372, -0.073535, -0.216266, 0.109937, 0.101784, 0.110714, 0.101141, 0.094396, 0.144292, 0.143039, 0.149665, 0.075985, 0.076449, 0.123591, 0.111279, 0.136513, 0.323444, 0.101373, 0.121263]"
CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OC(=O)CN,"[-0.322322, -0.106862, 0.00927, -0.112943, -0.146216, 0.405512, -0.472491, -0.184422, 0.173392, -0.419508, 0.288179, -0.38682, -0.310605, 0.072903, 0.145292, -0.133763, 0.253118, -0.307103, 0.251019, -0.278131, 0.600339, -0.496663, -0.092876, -0.676368, 0.104264, 0.105818, 0.103068, 0.080895, 0.087434, 0.121765, 0.129237, 0.1249, 0.125822, 0.166454, 0.111647, 0.165629, 0.112118, 0.115274, 0.297251, 0.296497]"
CC(=O)N=c1sc2c(n1C)-c1ccccc1CC2,"[-0.473431, 0.663777, -0.572891, -0.586815, 0.311241, 0.006281, -0.052002, 0.052197, -0.028013, -0.20552, 0.005838, -0.134859, -0.10633, -0.095415, -0.155682, 0.0742, -0.159992, -0.132531, 0.146853, 0.138146, 0.139007, 0.116347, 0.124341, 0.121783, 0.099709, 0.107669, 0.104499, 0.11073, 0.096537, 0.08933, 0.091768, 0.103228]"
O=C1NC(C(=O)O)=C(c2cccs2)[C@H](C=Cc2ccccc2)N1,"[-0.628507, 0.6872, -0.420733, 0.034077, 0.620925, -0.506377, -0.514832, -0.095284, -0.020831, -0.170605, -0.115685, -0.184718, 0.08908, 0.181726, -0.173723, -0.123733, 0.098876, -0.143982, -0.095155, -0.105894, -0.092676, -0.143263, -0.472128, 0.343137, 0.400147, 0.132488, 0.128487, 0.157054, 0.066218, 0.117553, 0.105576, 0.107607, 0.106006, 0.104759, 0.102757, 0.104437, 0.320018]"
Cc1c(F)c(N2CC[C@@H](N)C2)nc2c1c(=O)c(C(=O)O)cn2C1CC1,"[-0.358823, 0.106345, 0.068586, -0.129114, 0.243513, -0.101583, -0.002682, -0.200052, 0.214535, -0.720087, -0.07684, -0.462507, 0.293444, -0.226708, 0.411471, -0.505699, -0.292772, 0.677664, -0.608786, -0.534737, 0.066546, -0.039005, 0.087875, -0.239509, -0.258839, 0.137796, 0.110071, 0.136663, 0.066568, 0.075853, 0.093557, 0.090001, 0.020623, 0.28403, 0.292539, 0.076177, 0.076994, 0.420901, 0.116425, 0.082744, 0.128817, 0.119982, 0.130154, 0.127869]"
O=C(c1ccncc1)[C@H](C=NN)[C@@H](C(=O)c1ccncc1)C,"[-0.437857, 0.43458, 0.011033, -0.139016, 0.096746, -0.335698, 0.091874, -0.161319, -0.149635, 0.00827, -0.157512, -0.514899, -0.055149, 0.418228, -0.431393, 0.030507, -0.156777, 0.104895, -0.3436, 0.098219, -0.167903, -0.358585, 0.134987, 0.093401, 0.094176, 0.130682, 0.107172, 0.08204, 0.295655, 0.300093, 0.109946, 0.10446, 0.091912, 0.092102, 0.129669, 0.125234, 0.104912, 0.11855]"
O=S(Cc1ccn(-c2ccccc2)n1)c1cccs1,"[-0.576649, 0.573887, -0.2981, 0.218534, -0.283968, -0.066762, 0.146832, 0.145774, -0.183084, -0.076284, -0.114771, -0.077738, -0.166599, -0.35261, -0.14731, -0.110388, -0.114714, -0.169564, 0.096271, 0.147254, 0.13616, 0.149287, 0.133333, 0.119495, 0.106974, 0.104358, 0.112248, 0.115422, 0.140649, 0.135057, 0.157003]"
CCn1nccc1C=Cc1nc2scc(C)c2c(=O)[nH]1,"[-0.348072, 0.011356, 0.132113, -0.291691, -0.028623, -0.259831, 0.08887, -0.076745, -0.213538, 0.419972, -0.454498, 0.183075, 0.058362, -0.269324, 0.166622, -0.359865, -0.224936, 0.555151, -0.56506, -0.416419, 0.114364, 0.115117, 0.122169, 0.083339, 0.081632, 0.124482, 0.145903, 0.11, 0.130088, 0.160296, 0.124868, 0.117865, 0.125379, 0.337578]"
Cc1nn(CC(=O)N(C)C(C)(C)C#N)c(=O)c(C#N)c1C,"[-0.395102, 0.196347, -0.24256, 0.062147, -0.195487, 0.503687, -0.518195, -0.185662, -0.225831, 0.291925, -0.421404, -0.420486, 0.257821, -0.424755, 0.436418, -0.521118, -0.138257, 0.310174, -0.425672, 0.142808, -0.374123, 0.133351, 0.133312, 0.137592, 0.114966, 0.138146, 0.131314, 0.108917, 0.11415, 0.14582, 0.139787, 0.135287, 0.144174, 0.137503, 0.143688, 0.147763, 0.137314, 0.144243]"
Oc1cc(-n2ccc(-c3cnccn3)n2)cc(F)c1F,"[-0.466758, 0.252519, -0.309564, 0.186991, 0.148527, -0.059648, -0.26168, 0.119218, 0.169608, 0.017013, -0.280448, 0.040013, 0.054443, -0.30704, -0.311913, -0.31688, 0.227655, -0.124584, 0.019459, -0.116553, 0.413885, 0.150782, 0.135596, 0.153331, 0.104838, 0.102959, 0.100437, 0.157793]"
C=CCOc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2C)cc1,"[-0.336369, -0.064429, 0.072979, -0.249302, 0.270169, -0.240902, -0.099727, -0.012242, 0.225109, -0.431651, 0.268193, -0.21589, -0.047515, -0.145874, -0.056689, -0.234105, 1.143248, -0.598363, -0.573377, -0.329515, -0.193615, -0.097031, -0.207585, 0.13734, 0.138345, 0.110452, 0.072282, 0.073744, 0.121898, 0.115943, 0.0369, 0.296827, 0.13018, 0.109913, 0.112951, 0.119291, 0.095216, 0.113897, 0.120661, 0.116268, 0.132377]"
Nn1c(N2CCNCC2)nc2ccc(F)c(F)c12,"[-0.522263, 0.039439, 0.344572, -0.217112, -0.030314, 0.005082, -0.436221, -0.011085, -0.053059, -0.516467, 0.157744, -0.151563, -0.224037, 0.16388, -0.141159, 0.100105, -0.122135, -0.035611, 0.287131, 0.286439, 0.088956, 0.067146, 0.058397, 0.059563, 0.242585, 0.085328, 0.069738, 0.056622, 0.080974, 0.127336, 0.139992]"
CC12CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C1)C(CO)C2O,"[-0.390697, 0.124893, -0.174873, -0.15586, -0.061491, 0.135113, -0.390681, -0.175509, -0.125008, -0.162029, 0.036907, -0.378354, 0.641937, -0.563671, -0.547687, -0.059418, -0.147334, -0.180921, 0.101885, -0.240404, -0.140575, 0.11673, -0.573145, 0.18505, -0.54537, 0.10262, 0.117726, 0.102778, 0.076033, 0.071815, 0.070278, 0.078195, 0.05174, 0.109367, 0.106298, 0.104462, 0.078723, 0.071865, 0.072923, 0.073297, 0.079625, 0.083774, 0.121104, 0.119129, 0.119243, 0.419644, 0.057896, 0.076965, 0.070098, 0.078533, 0.062791, 0.086965, 0.083736, 0.059986, 0.041745, 0.059078, 0.356179, 0.024261, 0.381639]"
Cc1c(CC(=O)O)c(=O)n2nc(-c3cccs3)nc2n1C,"[-0.403804, 0.241972, -0.195155, -0.28725, 0.710337, -0.556662, -0.553859, 0.460836, -0.498588, -0.018712, -0.344448, 0.316223, -0.063702, -0.12169, -0.117701, -0.18142, 0.105144, -0.515614, 0.360535, -0.051469, -0.214464, 0.144863, 0.152323, 0.134314, 0.138437, 0.141993, 0.420258, 0.130161, 0.126571, 0.155753, 0.135372, 0.127602, 0.121846]"
O=c1oc2ccccc2n1C1CCCN(CC2=COCCO2)C1,"[-0.545114, 0.648216, -0.272561, 0.178556, -0.185593, -0.107954, -0.106282, -0.173874, 0.083205, -0.225052, 0.14036, -0.179809, -0.134581, -0.028983, -0.198588, -0.10177, 0.117487, -0.118182, -0.210791, 0.014781, 0.019713, -0.242488, -0.100349, 0.13959, 0.109153, 0.109429, 0.121287, 0.060289, 0.090684, 0.078512, 0.08247, 0.085216, 0.062235, 0.04951, 0.095564, 0.052735, 0.118304, 0.074763, 0.090487, 0.069828, 0.089826, 0.078802, 0.070972]"
O=S1(=O)C(N2CCCC2)=C(c2ccccc2)c2ccccc21,"[-0.574425, 1.052628, -0.574447, -0.037466, -0.020898, -0.014684, -0.139158, -0.132002, -0.037287, -0.157499, 0.096973, -0.13849, -0.09684, -0.102948, -0.096135, -0.138549, 0.080783, -0.146502, -0.060996, -0.131018, -0.056951, -0.167351, 0.072234, 0.064096, 0.086517, 0.07894, 0.077675, 0.085514, 0.074136, 0.080969, 0.108085, 0.105327, 0.101879, 0.104621, 0.108367, 0.108004, 0.108827, 0.109729, 0.11834]"
COCc1cc(S(=O)c2ccc(Cl)cc2)nc(C)n1,"[-0.134186, -0.241845, -0.015371, 0.298178, -0.247103, 0.181876, 0.474679, -0.578814, -0.035098, -0.087253, -0.146747, 0.167293, -0.137791, -0.152852, -0.068584, -0.401797, 0.492121, -0.436686, -0.453217, 0.082549, 0.104588, 0.084022, 0.080118, 0.078012, 0.147506, 0.119203, 0.132638, 0.137917, 0.127655, 0.148349, 0.141622, 0.13902]"
CC(=O)n1nc(-c2ccc(Br)cc2)oc1=O,"[-0.481786, 0.623789, -0.492056, -0.125006, -0.327378, 0.344264, -0.01069, -0.080342, -0.133153, 0.127056, -0.118495, -0.133332, -0.07554, -0.285726, 0.659695, -0.503943, 0.163434, 0.163195, 0.165034, 0.130434, 0.133511, 0.133667, 0.123369]"
S1[C@](O)(C(=O)OCC)CS[C@@](O)(C(=O)OCC)C1,"[-0.153149, 0.209472, -0.533996, 0.520316, -0.493794, -0.28274, 0.127348, -0.366359, -0.205066, -0.136706, 0.214973, -0.519423, 0.500372, -0.503472, -0.285033, 0.132193, -0.36772, -0.200425, 0.391793, 0.072564, 0.071626, 0.119908, 0.118534, 0.116563, 0.14882, 0.135936, 0.392784, 0.067502, 0.070631, 0.120109, 0.117601, 0.118242, 0.154738, 0.125858]"
COc1ccn2c(Br)cnc2c1C#N,"[-0.135098, -0.171577, 0.273144, -0.275147, 0.072521, -0.009375, 0.032019, -0.058347, -0.0343, -0.42538, 0.281972, -0.177272, 0.317082, -0.440872, 0.123636, 0.108383, 0.108378, 0.147316, 0.118683, 0.144236]"
O=C1N(c2n3c(ncc3)ccc2N)C(=O)[C@@H]2[C@]3(C)O[C@](C)([C@H]12)CC3,"[-0.477317, 0.541928, -0.288995, 0.097681, -0.001123, 0.269518, -0.469428, -0.00084, -0.148968, -0.158401, -0.180194, 0.192756, -0.641763, 0.54083, -0.482782, -0.225225, 0.343139, -0.422149, -0.35285, 0.338872, -0.422535, -0.221719, -0.215352, -0.217287, 0.117708, 0.115504, 0.143132, 0.13192, 0.327644, 0.330199, 0.130676, 0.127633, 0.129396, 0.135603, 0.125812, 0.128757, 0.137261, 0.131488, 0.100224, 0.094707, 0.09935, 0.09519]"
CCOc1cn(-c2ccccc2)nc1C(=O)Nc1nnc2ccccn12,"[-0.364964, 0.121627, -0.214746, 0.15619, -0.241976, 0.17822, 0.143193, -0.177051, -0.077101, -0.107709, -0.072961, -0.160704, -0.263867, -0.079925, 0.544364, -0.5303, -0.45399, 0.359642, -0.314811, -0.325544, 0.260505, -0.177345, -0.065678, -0.157974, 0.030997, -0.054324, 0.118953, 0.121384, 0.120791, 0.065976, 0.065323, 0.147395, 0.124844, 0.110869, 0.109105, 0.11337, 0.127595, 0.302304, 0.144222, 0.120234, 0.131124, 0.122743]"
Cc1cnc2c(c1)nc(COc1ccccc1)n2CC#N,"[-0.372503, 0.101529, 0.040309, -0.388799, 0.211204, 0.12029, -0.170425, -0.467294, 0.288758, -0.016304, -0.243909, 0.258306, -0.223215, -0.070739, -0.137509, -0.06332, -0.241051, -0.10118, -0.045956, 0.303318, -0.429837, 0.121811, 0.121366, 0.121313, 0.091939, 0.132169, 0.11078, 0.095384, 0.130571, 0.106616, 0.105253, 0.108569, 0.127702, 0.131407, 0.143445]"
Cc1cc(C)c(-c2nc3c(CO)cccn3c2N)c(C)c1,"[-0.370896, 0.172159, -0.250336, 0.134955, -0.373925, -0.083014, 0.067442, -0.490982, 0.218005, -0.01286, 0.105608, -0.543865, -0.138208, -0.167493, -0.014607, -0.033403, 0.187184, -0.659961, 0.138463, -0.36922, -0.250699, 0.116317, 0.115269, 0.114567, 0.108371, 0.122953, 0.113959, 0.118083, 0.059472, 0.058994, 0.376465, 0.118468, 0.12409, 0.108088, 0.314659, 0.308556, 0.115097, 0.121915, 0.111459, 0.108871]"
Cc1c(CC(=O)O)c(=O)c2cccc(C(C)C)c2n1C1CC1,"[-0.407835, 0.247172, -0.16762, -0.286045, 0.715355, -0.576925, -0.565521, 0.380982, -0.565749, -0.113571, -0.106683, -0.113987, -0.120845, 0.003233, 0.089719, -0.363207, -0.359664, 0.109079, -0.132617, 0.082281, -0.23892, -0.246881, 0.143262, 0.137454, 0.140938, 0.13126, 0.141173, 0.429207, 0.107628, 0.110572, 0.109754, 0.052852, 0.102501, 0.106268, 0.110699, 0.106294, 0.104401, 0.110948, 0.081772, 0.124455, 0.129507, 0.12838, 0.128924]"
O=C(NCCn1ccnc1)Nc1ccc(Sc2cccs2)cn1,"[-0.61861, 0.680555, -0.437343, 0.017516, -0.073757, 0.015275, -0.14564, -0.053359, -0.41734, 0.08005, -0.47394, 0.400131, -0.232735, -0.051812, -0.018259, -0.078174, -0.038034, -0.138241, -0.117398, -0.17395, 0.079754, 0.0682, -0.380477, 0.28032, 0.086414, 0.076715, 0.099686, 0.097432, 0.1349, 0.116599, 0.116549, 0.327588, 0.138493, 0.119587, 0.13154, 0.130129, 0.155195, 0.096442]"
COc1ccc2c(c1)-c1onc(C(=O)O)c1CS2,"[-0.131867, -0.210185, 0.256644, -0.217444, -0.104924, 0.012189, 0.005454, -0.223778, 0.150699, -0.024807, -0.217833, -0.020536, 0.643333, -0.492304, -0.517577, -0.033362, -0.141861, -0.093321, 0.097311, 0.11161, 0.097147, 0.126918, 0.122327, 0.140066, 0.41272, 0.136358, 0.117026]"
CCc1nc2sc(C)c(N)c2n1Cc1ccccc1,"[-0.304464, -0.150601, 0.284199, -0.464032, 0.07, -0.048561, -0.060985, -0.332868, 0.14064, -0.640839, -0.047841, -0.061706, -0.063188, 0.072708, -0.146363, -0.08566, -0.107269, -0.088276, -0.15659, 0.101984, 0.106238, 0.105997, 0.090076, 0.092366, 0.129475, 0.119039, 0.108731, 0.294762, 0.317673, 0.094808, 0.100455, 0.103811, 0.105755, 0.104948, 0.105139, 0.11044]"
CC(C)(C)c1cc(S(N)(=O)=O)c(OC2CC2)cn1,"[-0.382997, 0.20664, -0.379534, -0.375862, 0.187675, -0.157119, -0.177217, 1.251273, -0.814845, -0.589883, -0.584978, 0.220516, -0.229088, 0.159575, -0.258805, -0.270629, -0.034841, -0.300609, 0.110213, 0.115204, 0.109817, 0.103677, 0.111733, 0.108651, 0.107557, 0.111431, 0.1065, 0.126871, 0.364192, 0.361355, 0.07212, 0.136715, 0.119987, 0.131961, 0.128634, 0.104108]"
O=C1N(Cc2ccccc2)C(O)C(c2ccccc2)N1,"[-0.593396, 0.632159, -0.300715, -0.029439, 0.071615, -0.143428, -0.100885, -0.110433, -0.113017, -0.123769, 0.295914, -0.54925, 0.056936, 0.038403, -0.150476, -0.093802, -0.104396, -0.092528, -0.137097, -0.483653, 0.089902, 0.083888, 0.108563, 0.099977, 0.100044, 0.100338, 0.099362, 0.031602, 0.390745, 0.069134, 0.10617, 0.105827, 0.104846, 0.108324, 0.106453, 0.326081]"
N#CCC(N)COc1cccc(Br)c1,"[-0.482437, 0.343236, -0.223348, 0.185476, -0.709129, 0.00535, -0.237319, 0.282227, -0.246728, -0.037398, -0.191255, 0.142461, -0.13912, -0.26308, 0.134773, 0.138047, 0.045407, 0.293746, 0.292316, 0.077962, 0.080209, 0.12071, 0.114069, 0.125524, 0.148301]"
c1ccc2c(c1)CC1OC(CC3=NC4c5ccccc5CC4O3)=NC21,"[-0.10683, -0.101677, -0.136074, 0.006858, 0.061031, -0.145902, -0.238097, 0.159199, -0.317716, 0.459607, -0.331002, 0.458126, -0.496636, 0.072366, 0.006536, -0.135427, -0.10157, -0.108378, -0.14959, 0.063707, -0.23925, 0.159259, -0.316728, -0.49774, 0.0719, 0.103583, 0.103116, 0.116378, 0.111683, 0.106285, 0.11383, 0.055902, 0.159419, 0.159552, 0.07968, 0.115407, 0.104637, 0.103868, 0.114059, 0.113152, 0.106712, 0.056215, 0.080553]"
S1Cc2[n+]([O-])c3c(n2CC1)ccc([N+]([O-])=O)c3,"[-0.08803, -0.218868, 0.163184, 0.237533, -0.528618, 0.031674, 0.107798, -0.078261, -0.008574, -0.177732, -0.159419, -0.111236, 0.036584, 0.585045, -0.398759, -0.400627, -0.134861, 0.154484, 0.132501, 0.101795, 0.08568, 0.140092, 0.115956, 0.136165, 0.128711, 0.147784]"
c1csc(C(C2=NCCN2)N2CCCCC2)c1,"[-0.121968, -0.201357, 0.075471, -0.010315, 0.006706, 0.350367, -0.466449, 0.005871, 0.004021, -0.442829, -0.220478, -0.024375, -0.142498, -0.118898, -0.144574, -0.032592, -0.178354, 0.119378, 0.148503, 0.064137, 0.071188, 0.073169, 0.059585, 0.065732, 0.276226, 0.059341, 0.048955, 0.075515, 0.079283, 0.06247, 0.064297, 0.066765, 0.075733, 0.061456, 0.067225, 0.123291]"
[O-][N+](=O)c1ccc(NN=C2C(C)(C)OC(C)(C)C2)cc1,"[-0.420446, 0.58565, -0.417993, 0.010724, -0.091725, -0.202124, 0.236798, -0.211933, -0.217173, 0.159428, 0.329307, -0.419837, -0.422543, -0.364461, 0.407888, -0.432298, -0.434498, -0.303736, -0.18354, -0.090676, 0.128784, 0.133061, 0.269025, 0.11978, 0.12572, 0.118963, 0.120167, 0.127105, 0.118251, 0.119522, 0.119945, 0.123811, 0.118723, 0.118486, 0.123889, 0.12212, 0.121202, 0.122747, 0.13189]"
NC(=O)c1c(Cl)cccc1I,"[-0.681535, 0.602641, -0.565948, -0.13208, 0.141833, -0.102103, -0.152633, -0.049087, -0.130193, 0.056169, -0.066571, 0.346095, 0.358371, 0.132483, 0.118768, 0.12379]"
CC1CN(C(C)c2nc(N)nc(N(C)C)n2)C1c1ccccc1,"[-0.35426, 0.031236, -0.077706, -0.224189, 0.086599, -0.375897, 0.433923, -0.598092, 0.637521, -0.675678, -0.608469, 0.506135, -0.080183, -0.219645, -0.21522, -0.531338, 0.041632, 0.070954, -0.13537, -0.100115, -0.11503, -0.103901, -0.151054, 0.099145, 0.105107, 0.1051, 0.056342, 0.069663, 0.065628, 0.037936, 0.115368, 0.114267, 0.109377, 0.35012, 0.352368, 0.113389, 0.106195, 0.09829, 0.106676, 0.107394, 0.097773, 0.051055, 0.094421, 0.100024, 0.097012, 0.100688, 0.104807]"
IC[C@]1(C)O[C@]2(C)C[C@H]1CCC2,"[-0.154829, -0.22271, 0.3221, -0.424935, -0.363892, 0.35454, -0.421582, -0.256039, -0.054214, -0.145177, -0.111585, -0.220578, 0.122788, 0.132099, 0.11492, 0.126575, 0.125653, 0.119926, 0.120065, 0.116578, 0.096571, 0.10809, 0.067687, 0.07362, 0.074162, 0.070547, 0.059764, 0.084165, 0.085692]"
CC1CCC(C(C)C)C(C(=O)O)(N2CCOCC2)C1,"[-0.362886, 0.084871, -0.157606, -0.148045, -0.061447, 0.089522, -0.361819, -0.361933, 0.062782, 0.623047, -0.543554, -0.52547, -0.239941, -0.075568, 0.052105, -0.312338, 0.046101, -0.069214, -0.210347, 0.103753, 0.102017, 0.104109, 0.043929, 0.071242, 0.070486, 0.07573, 0.064768, 0.052002, 0.051799, 0.10489, 0.107134, 0.097049, 0.10343, 0.104667, 0.100316, 0.419435, 0.076021, 0.064908, 0.047088, 0.073513, 0.048441, 0.065599, 0.066187, 0.081955, 0.084861, 0.086409]"
CCOC(=O)C(C#N)c1nc(C)nc2c1CCS2,"[-0.366022, 0.123209, -0.273213, 0.6013, -0.503269, -0.193025, 0.321123, -0.442279, 0.233237, -0.451903, 0.492728, -0.437395, -0.444722, 0.209894, -0.068753, -0.129672, -0.123459, -0.059733, 0.119474, 0.118239, 0.122075, 0.070708, 0.076272, 0.159625, 0.139978, 0.146784, 0.141327, 0.097847, 0.103084, 0.110237, 0.106305]"
CCC(=O)Nc1nnc(Cc2nc3ccccc3n2C)o1,"[-0.309338, -0.227411, 0.610758, -0.506597, -0.473081, 0.522956, -0.351535, -0.300214, 0.37569, -0.30046, 0.310956, -0.505516, 0.145755, -0.156234, -0.120622, -0.103598, -0.1854, 0.079513, -0.043666, -0.214122, -0.263923, 0.11658, 0.114904, 0.103898, 0.118345, 0.108151, 0.339212, 0.153918, 0.161494, 0.119872, 0.10323, 0.105486, 0.115783, 0.11258, 0.122857, 0.119782]"
c1ccc(COC2C3OC4OC2C2(CCO2)C(O4)C32CCO2)cc1,"[-0.112888, -0.097517, -0.144006, 0.073904, 0.022653, -0.267684, 0.059108, 0.078176, -0.349963, 0.514337, -0.348859, 0.057039, 0.182282, -0.263686, 0.07355, -0.337773, 0.053301, -0.350584, 0.177317, -0.262634, 0.075712, -0.338113, -0.159953, -0.09704, 0.102338, 0.103568, 0.112086, 0.067462, 0.067989, 0.055075, 0.093107, 0.059848, 0.085495, 0.109665, 0.107376, 0.069686, 0.070416, 0.095558, 0.111124, 0.105904, 0.068287, 0.06928, 0.10692, 0.102136]"
C#CCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccccc1OC,"[-0.384945, 0.057648, -0.206361, 0.360045, -0.359943, 0.101042, 0.156769, -0.538073, -0.064957, -0.195675, -0.050381, -0.125045, -0.141696, 0.506616, -0.51334, -0.28773, 0.092741, -0.156062, -0.112107, -0.078353, -0.210351, 0.191791, -0.218149, -0.129811, 0.246323, 0.126267, 0.136643, 0.069408, 0.060991, 0.345888, 0.086569, 0.096537, 0.091631, 0.0822, 0.103853, 0.112413, 0.118139, 0.107193, 0.104493, 0.129241, 0.105751, 0.084453, 0.098332]"
CCNC(=O)CCS(=O)(=O)c1c(F)cc(N)cc1F,"[-0.362877, 0.084718, -0.437708, 0.570494, -0.567951, -0.244407, -0.287424, 1.126594, -0.587002, -0.593895, -0.411771, 0.361871, -0.135087, -0.396372, 0.393298, -0.648003, -0.396755, 0.35929, -0.131482, 0.109972, 0.105184, 0.112349, 0.077716, 0.053594, 0.30199, 0.121359, 0.119072, 0.135891, 0.14795, 0.163972, 0.349677, 0.340299, 0.165443]"
CCc1ccc2oc3c(c(=O)c2c1)C(c1ccccn1)N(CC)C3=O,"[-0.321911, -0.118344, 0.099037, -0.110656, -0.193907, 0.231558, -0.136668, 0.133426, -0.188799, 0.410681, -0.480986, -0.128625, -0.134363, 0.044523, 0.21413, -0.171161, -0.027794, -0.149931, 0.100055, -0.373876, -0.19371, 0.043422, -0.355093, 0.42476, -0.509966, 0.104405, 0.103945, 0.101884, 0.083748, 0.079812, 0.117613, 0.145094, 0.120771, 0.099779, 0.118955, 0.111433, 0.119963, 0.085659, 0.081563, 0.074858, 0.110029, 0.115183, 0.119503]"
Cc1ccc(C2CC(O)C(C)(O)CN2C)c(C)c1,"[-0.368949, 0.157983, -0.183111, -0.125655, -0.020082, 0.089241, -0.230541, 0.161784, -0.55177, 0.299503, -0.403709, -0.598191, -0.130811, -0.169599, -0.229476, 0.113572, -0.37117, -0.234874, 0.112583, 0.11298, 0.113338, 0.104466, 0.094335, 0.035785, 0.106229, 0.094872, 0.033964, 0.375918, 0.112338, 0.121921, 0.122403, 0.377074, 0.090235, 0.059028, 0.076601, 0.099579, 0.097865, 0.117382, 0.118407, 0.114187, 0.104364]"
S(c1ccc(C)cc1)[C@]1(C(=O)OC)[C@@H](c2occc2)NC(=O)C1,"[-0.160703, 0.058733, -0.115138, -0.156642, 0.17242, -0.378988, -0.146, -0.110162, -0.005984, 0.558869, -0.505956, -0.229644, -0.12348, 0.067061, 0.145577, -0.146458, 0.021229, -0.200901, -0.21975, -0.440784, 0.594281, -0.574857, -0.328855, 0.108136, 0.111916, 0.124232, 0.118162, 0.121573, 0.116955, 0.110622, 0.105935, 0.105767, 0.112994, 0.084353, 0.1159, 0.141755, 0.149594, 0.322899, 0.135704, 0.139635]"
O1O[C@H]([C@H](O)CO)[C@H](CC)C[C@]1(CC(CC)CC)C,"[-0.206015, -0.160381, 0.054636, 0.150191, -0.573358, 0.039153, -0.550467, -0.017801, -0.111768, -0.32147, -0.250331, 0.315413, -0.245792, 0.041161, -0.111541, -0.327139, -0.10736, -0.328943, -0.426533, 0.056753, 0.068792, 0.386531, 0.072728, 0.056554, 0.372416, 0.065325, 0.069125, 0.070719, 0.101026, 0.10354, 0.096843, 0.086985, 0.094053, 0.086509, 0.084217, 0.043285, 0.068617, 0.06211, 0.098252, 0.097676, 0.099055, 0.064331, 0.061831, 0.10255, 0.103091, 0.098378, 0.121947, 0.122204, 0.122901]"
Nc1nc2ccc(NCc3ccc4c(c3)OCO4)c(C(=O)O)n2n1,"[-0.693795, 0.53505, -0.592035, 0.267627, -0.166572, -0.171772, 0.179071, -0.370007, -0.017106, 0.063181, -0.164129, -0.195672, 0.151344, 0.158783, -0.253639, -0.25425, 0.223498, -0.253571, -0.12284, 0.655673, -0.536573, -0.540112, 0.165925, -0.472297, 0.357068, 0.349503, 0.145177, 0.133786, 0.287021, 0.075205, 0.080006, 0.115222, 0.137951, 0.145786, 0.076306, 0.075128, 0.426061]"
C#CCNc1ccc(CC(=O)NC(CC)CO)cc1,"[-0.377156, -0.006559, 0.045494, -0.398211, 0.225601, -0.207679, -0.114813, 0.082726, -0.300321, 0.57917, -0.611855, -0.447214, 0.121553, -0.135263, -0.32228, 0.053359, -0.534589, -0.1358, -0.212719, 0.250872, 0.099905, 0.10446, 0.27844, 0.112549, 0.11371, 0.124954, 0.120232, 0.300355, 0.054459, 0.084298, 0.076333, 0.100661, 0.100979, 0.099858, 0.041205, 0.065655, 0.337593, 0.111091, 0.118944]"
N#Cc1ncoc1N1CCN(c2cccc(Cl)c2)CC1,"[-0.458348, 0.280042, -0.049412, -0.367438, 0.202688, -0.198045, 0.286506, -0.143663, -0.040314, -0.053807, -0.193766, 0.204356, -0.214798, -0.053785, -0.200712, 0.176358, -0.142965, -0.266235, -0.049182, -0.048453, 0.130793, 0.085399, 0.099351, 0.070255, 0.09811, 0.115364, 0.112745, 0.12916, 0.135973, 0.099109, 0.069166, 0.103588, 0.081959]"
O=C1O[C@@H]2OC(=O)C[C@]3(C)[C@]24[C@H]1CC[C@H]4C(C)(C)C3,"[-0.49662, 0.607635, -0.323667, 0.308052, -0.330336, 0.643726, -0.53584, -0.354207, 0.186369, -0.390614, -0.045158, -0.16984, -0.131035, -0.155635, -0.060735, 0.213527, -0.385521, -0.387997, -0.239409, 0.063205, 0.137553, 0.133482, 0.115269, 0.117252, 0.12388, 0.118084, 0.0837, 0.092531, 0.081293, 0.087519, 0.064475, 0.104381, 0.114084, 0.107833, 0.109884, 0.110527, 0.104007, 0.084184, 0.094162]"
COC1CCCCC1OC(=O)c1oc2c(c1C)C(=O)CCC2,"[-0.131382, -0.277395, 0.143458, -0.189418, -0.120689, -0.114846, -0.188371, 0.14821, -0.307232, 0.546925, -0.520483, -0.047774, -0.153592, 0.281314, -0.256403, 0.136954, -0.360006, 0.491123, -0.490916, -0.264088, -0.09784, -0.215433, 0.091814, 0.077045, 0.076347, 0.048748, 0.076886, 0.087348, 0.069696, 0.072399, 0.06965, 0.066721, 0.087258, 0.083871, 0.062552, 0.127644, 0.135802, 0.130661, 0.111158, 0.113697, 0.085213, 0.079961, 0.114367, 0.119044]"
C=CC[C@@]12CC[C@@](C)(O1)[C@@H](OCc1ccccn1)C2,"[-0.363415, -0.000513, -0.212159, 0.303533, -0.213752, -0.222417, 0.288691, -0.407499, -0.358735, 0.120459, -0.272035, -0.006892, 0.235234, -0.182627, -0.038452, -0.162492, 0.095969, -0.394465, -0.308013, 0.129436, 0.132579, 0.089784, 0.098504, 0.101574, 0.088507, 0.08582, 0.086901, 0.093576, 0.120105, 0.120844, 0.124769, 0.040799, 0.070962, 0.069937, 0.124686, 0.111852, 0.115594, 0.084081, 0.099596, 0.109675]"
COc1ccc(OC)c(CC(C)(O)CC(=O)O)c1,"[-0.132892, -0.222386, 0.242721, -0.203204, -0.202205, 0.1623, -0.191925, -0.134469, 0.048256, -0.275467, 0.429762, -0.434044, -0.601053, -0.372298, 0.72211, -0.571274, -0.560766, -0.278247, 0.108712, 0.094766, 0.09446, 0.129146, 0.117663, 0.100253, 0.114398, 0.101375, 0.107752, 0.106227, 0.117337, 0.123648, 0.117508, 0.341609, 0.130015, 0.133122, 0.416423, 0.12067]"
CS(=O)(=O)N(CCC(=O)O)c1cccc2cccnc12,"[-0.530107, 1.22062, -0.580417, -0.571383, -0.345074, 0.013037, -0.315021, 0.714857, -0.560562, -0.575079, 0.115574, -0.154442, -0.083146, -0.13931, 0.038914, -0.081233, -0.147653, 0.114208, -0.322669, 0.13019, 0.181482, 0.178472, 0.190204, 0.064703, 0.093511, 0.139314, 0.130315, 0.418988, 0.118782, 0.110635, 0.113848, 0.115604, 0.118082, 0.084754]"
O=C(NC12CC3CC(C1)CC(C2)C3)/C=C/c1cc(O)c(O)cc1,"[-0.569775, 0.564532, -0.477977, 0.296202, -0.242099, 0.048221, -0.193806, 0.048356, -0.243247, -0.193496, 0.048653, -0.2398, -0.194749, -0.285656, -0.045309, 0.090486, -0.291689, 0.21916, -0.485654, 0.212064, -0.480093, -0.24163, -0.144891, 0.295594, 0.095411, 0.078692, 0.047164, 0.06925, 0.075423, 0.046799, 0.094773, 0.079414, 0.070001, 0.0697, 0.0477, 0.082662, 0.083126, 0.070522, 0.069998, 0.127158, 0.107951, 0.136063, 0.410124, 0.40779, 0.129061, 0.107819]"
CCN(CC)S(=O)(=O)c1nn(CC2CCCO2)c(C)c1C(=O)O,"[-0.350937, 0.029305, -0.306588, 0.040808, -0.362603, 1.106873, -0.562907, -0.553595, -0.025726, -0.295789, 0.134638, -0.126058, 0.192028, -0.190545, -0.152366, 0.07277, -0.319165, 0.204113, -0.400343, -0.236842, 0.68572, -0.52867, -0.551256, 0.110828, 0.106733, 0.099634, 0.083439, 0.064449, 0.076697, 0.071067, 0.107157, 0.113651, 0.111884, 0.108789, 0.108914, 0.052301, 0.090748, 0.093979, 0.078241, 0.084358, 0.041947, 0.05717, 0.135975, 0.138295, 0.141468, 0.419409]"
O=C1NC(C(=O)O)=C(c2cccs2)C(c2ccncc2)N1,"[-0.624829, 0.685233, -0.430862, 0.054387, 0.627434, -0.534176, -0.516188, -0.072967, 0.004022, -0.160433, -0.116551, -0.19087, 0.064752, 0.122367, 0.075564, -0.19497, 0.10459, -0.353822, 0.103504, -0.181133, -0.468802, 0.342902, 0.42973, 0.132767, 0.125636, 0.151284, 0.074903, 0.122209, 0.089462, 0.0887, 0.120955, 0.325203]"
O=C1Nc2ncccc2C12Cc1ccc(Br)cc1C2,"[-0.525956, 0.5279, -0.443576, 0.347075, -0.424032, 0.093701, -0.184199, -0.063494, -0.089067, 0.030466, -0.198604, 0.062214, -0.12481, -0.152857, 0.114902, -0.148271, -0.195924, 0.082209, -0.194227, 0.356453, 0.090647, 0.119445, 0.11902, 0.104117, 0.106283, 0.118857, 0.124402, 0.133109, 0.106153, 0.108066]"
Cc1nc(-c2ccc(F)cc2F)c(N)c(N2CCOCC2)n1,"[-0.424638, 0.447892, -0.464871, 0.156317, -0.106303, -0.066037, -0.253526, 0.334794, -0.158088, -0.359963, 0.297202, -0.141805, 0.080377, -0.61714, 0.257813, -0.20306, -0.064585, 0.037506, -0.301785, 0.03906, -0.076684, -0.454653, 0.130649, 0.131705, 0.13253, 0.127187, 0.145675, 0.174128, 0.309285, 0.308809, 0.075356, 0.088016, 0.048579, 0.072132, 0.056301, 0.078157, 0.078118, 0.085551]"
CC1Nc2ccccc2N1CCNC(=O)C1C=c2ccccc2=NC1=O,"[-0.416745, 0.287522, -0.450928, 0.15138, -0.203058, -0.11826, -0.132018, -0.188198, 0.087412, -0.226942, -0.050207, 0.012759, -0.411833, 0.557069, -0.560575, -0.247916, 0.014757, -0.013602, -0.104737, -0.115395, -0.016205, -0.186236, 0.308601, -0.511293, 0.569431, -0.522224, 0.115323, 0.124858, 0.114256, 0.039201, 0.289901, 0.119637, 0.099098, 0.101799, 0.118787, 0.064346, 0.088402, 0.081654, 0.067508, 0.296246, 0.169671, 0.117356, 0.118629, 0.116855, 0.116954, 0.126961]"
Oc1ccc(C(Nn2cnnc2)c2cc(Cl)ccc2O)c(O)c1,"[-0.50329, 0.361626, -0.292227, -0.079732, -0.128621, 0.089983, -0.348189, 0.114461, 0.039444, -0.27265, -0.281088, 0.051339, -0.038303, -0.182364, 0.129776, -0.152316, -0.131175, -0.226913, 0.279375, -0.476971, 0.317609, -0.477246, -0.380885, 0.410351, 0.12576, 0.101654, 0.084938, 0.255518, 0.129924, 0.140635, 0.119215, 0.128327, 0.131516, 0.400061, 0.405172, 0.155286]"
S(C(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C)CCNC(=O)C,"[-0.122606, 0.391373, -0.439428, -0.082534, -0.404043, 0.514545, -0.535341, 0.097818, -0.499507, 0.73082, -0.609852, -0.360002, 0.451984, -0.440064, -0.423569, -0.440547, -0.38063, -0.15996, 0.02846, -0.445397, 0.629029, -0.583619, -0.483618, 0.120645, 0.13422, 0.302851, 0.074404, 0.319429, 0.120537, 0.124508, 0.128467, 0.119897, 0.119846, 0.1224, 0.127745, 0.12271, 0.126812, 0.124451, 0.118491, 0.123924, 0.112125, 0.125298, 0.075065, 0.076641, 0.309179, 0.146536, 0.145227, 0.145279]"
ClC1=C(OC)C(=O)c2c(c(O)ccc2O)C1=O,"[-0.056958, -0.081063, 0.124172, -0.142247, -0.128747, 0.364018, -0.431594, -0.191794, -0.191826, 0.332309, -0.475103, -0.147713, -0.158608, 0.338816, -0.467581, 0.390967, -0.46297, 0.110257, 0.10641, 0.103914, 0.390521, 0.146334, 0.142821, 0.385666]"
Cn1nc(N)c2cc(S(C)(=O)=O)c(-c3ccc(Cl)cc3)nc12,"[-0.234127, 0.126251, -0.428047, 0.359382, -0.664306, -0.168997, -0.01121, -0.238309, 1.144211, -0.520826, -0.5899, -0.604975, 0.243777, 0.000179, -0.10123, -0.163442, 0.159745, -0.142769, -0.159784, -0.071837, -0.406679, 0.246498, 0.120122, 0.11916, 0.130126, 0.341029, 0.346496, 0.134502, 0.178336, 0.164325, 0.190006, 0.116411, 0.128279, 0.133739, 0.123863]"
S1C2=NC(=O)C(=C\c3oc([N+]([O-])=O)cc3)/C(=N/[H])N2C=C1C,"[0.037751, 0.321954, -0.537639, 0.56186, -0.489154, -0.135314, -0.078209, 0.249769, -0.176666, 0.18306, 0.550309, -0.376317, -0.390036, -0.17184, -0.164453, 0.415467, -0.651608, 0.321779, -0.110954, -0.110934, 0.063589, -0.356068, 0.136056, 0.18034, 0.171314, 0.145924, 0.134437, 0.134488, 0.141095]"
COc1[nH]nc(Cc2ccco2)c1Br,"[-0.123239, -0.200955, 0.299783, -0.19973, -0.328408, 0.177039, -0.241212, 0.226517, -0.267106, -0.205653, 0.012327, -0.163693, -0.220169, -0.056233, 0.114182, 0.101918, 0.097964, 0.326546, 0.129852, 0.121381, 0.146511, 0.139802, 0.112578]"
O=C1C=CC[C@@]2(CC=C)[C@]1(O)O[C@H](c1cc(OC)c(OC)cc1)[C@H]2C,"[-0.460174, 0.38534, -0.25312, 0.030031, -0.186595, 0.036065, -0.180262, -0.014463, -0.354533, 0.340499, -0.562956, -0.34565, 0.159222, 0.027252, -0.243712, 0.160863, -0.195524, -0.126075, 0.12996, -0.192598, -0.131863, -0.217942, -0.165225, -0.034931, -0.354679, 0.135275, 0.100728, 0.094621, 0.111736, 0.098596, 0.091625, 0.082774, 0.136205, 0.128819, 0.394434, 0.058724, 0.126721, 0.093008, 0.092974, 0.088516, 0.094514, 0.107903, 0.094811, 0.116831, 0.108668, 0.069602, 0.110648, 0.10917, 0.104168]"
CCC(O)c1cc2cc(OCC(=O)O)c(Cl)c(Cl)c2s1,"[-0.319169, -0.153232, 0.225842, -0.564194, -0.006097, -0.225971, 0.108475, -0.277841, 0.21405, -0.193647, -0.114803, 0.667425, -0.502724, -0.553237, -0.015245, -0.062787, 0.066486, -0.072661, -0.074836, 0.022179, 0.096756, 0.103527, 0.106069, 0.084006, 0.078975, 0.06806, 0.370311, 0.136875, 0.132979, 0.116561, 0.115748, 0.42212]"
CN1CCN(C2=Nc3ccccc3Sc3nccn32)CC1,"[-0.22769, -0.175901, -0.054876, -0.044519, -0.196567, 0.42038, -0.468425, 0.21296, -0.16565, -0.085528, -0.107313, -0.119038, -0.020113, -0.076659, 0.236059, -0.408719, -0.021385, -0.097362, -0.103873, -0.040293, -0.05329, 0.101083, 0.076177, 0.099203, 0.085485, 0.05183, 0.076702, 0.085996, 0.12237, 0.108553, 0.10954, 0.117734, 0.124954, 0.137808, 0.072536, 0.091756, 0.051871, 0.084203]"
C/C(=C\C(=O)O)CCC1(C)C(C)CCC2(C)C1CCC1OC21C,"[-0.391815, 0.278347, -0.395949, 0.694387, -0.583751, -0.570735, -0.195105, -0.169579, 0.128827, -0.381873, 0.026252, -0.364195, -0.149953, -0.170527, 0.095892, -0.377408, -0.064261, -0.153789, -0.161537, 0.066594, -0.337595, 0.220003, -0.412207, 0.133564, 0.116308, 0.139431, 0.138831, 0.419166, 0.09036, 0.089838, 0.074584, 0.075655, 0.112271, 0.104928, 0.106879, 0.04557, 0.102698, 0.107982, 0.096882, 0.067912, 0.07305, 0.072127, 0.076892, 0.115257, 0.103433, 0.108993, 0.050296, 0.076319, 0.076434, 0.082136, 0.083246, 0.063941, 0.121117, 0.12286, 0.121017]"
CSc1cnn(C(=O)NC2CC3CC2CN3)c1,"[-0.350729, -0.043695, -0.045074, -0.030148, -0.268525, 0.026146, 0.618116, -0.546626, -0.465281, 0.162613, -0.256994, 0.157244, -0.221893, -0.06359, -0.015362, -0.474827, -0.126322, 0.154969, 0.134817, 0.133587, 0.135454, 0.299926, 0.064902, 0.094569, 0.095573, 0.051935, 0.093805, 0.100642, 0.080783, 0.055997, 0.066999, 0.245991, 0.134995]"
C[N+]1=C(CNc2ccc(O)cc2)C(=O)c2ccccc21,"[-0.248514, 0.118999, 0.163549, -0.056899, -0.381057, 0.188512, -0.192911, -0.19354, 0.311081, -0.496847, -0.22358, -0.17302, 0.367407, -0.34582, -0.118212, -0.019903, -0.086669, -0.026429, -0.138271, 0.104706, 0.135565, 0.152202, 0.150187, 0.132255, 0.142881, 0.28554, 0.113165, 0.136533, 0.403362, 0.135296, 0.124809, 0.134355, 0.129425, 0.129883, 0.14196]"
O=C1CCC2C3Cc4cccc(O)c4C2(CCN3CC2CC2)C1,"[-0.517055, 0.51598, -0.256417, -0.13669, -0.071973, 0.092671, -0.224789, 0.094269, -0.201882, -0.068515, -0.27326, 0.280556, -0.473165, -0.12225, 0.132033, -0.203658, -0.024349, -0.238519, -0.041897, -0.01953, -0.234615, -0.241355, -0.306613, 0.110274, 0.11591, 0.081261, 0.07494, 0.069421, 0.046374, 0.09216, 0.091982, 0.105956, 0.101049, 0.121825, 0.394695, 0.087879, 0.085504, 0.0405, 0.069395, 0.042444, 0.069386, 0.072661, 0.11078, 0.108084, 0.108964, 0.105257, 0.122129, 0.112188]"
O=C(O)C[C@H](N=Cc1c[nH]c2ccccc12)C(=O)O,"[-0.568134, 0.706103, -0.559247, -0.31955, 0.037139, -0.381205, 0.133922, -0.109358, 0.017393, -0.267385, 0.16165, -0.195172, -0.106579, -0.121289, -0.134537, -0.025472, 0.64318, -0.5465, -0.53426, 0.429859, 0.148866, 0.129488, 0.08598, 0.076572, 0.117856, 0.320276, 0.121501, 0.101576, 0.102357, 0.111157, 0.423812]"
O=C1OC2(OC)C(=C1C)CC1(C)C(=C2)C(O)CCC1C,"[-0.511701, 0.565317, -0.371424, 0.410059, -0.29938, -0.117646, -0.005865, -0.053509, -0.330059, -0.196787, 0.125645, -0.384631, 0.03319, -0.277095, 0.21848, -0.561764, -0.205667, -0.155762, 0.02903, -0.363362, 0.085136, 0.102605, 0.096397, 0.124477, 0.126192, 0.121776, 0.106378, 0.097465, 0.117827, 0.115547, 0.110224, 0.133868, 0.039013, 0.373722, 0.088346, 0.081841, 0.081546, 0.075065, 0.053473, 0.109474, 0.108008, 0.104551]"
CNC1CC2CCC(C1)N2C(c1cccs1)C(C)C,"[-0.175792, -0.434485, 0.17318, -0.223944, 0.114197, -0.186083, -0.185573, 0.120927, -0.245173, -0.265575, 0.055351, 0.004889, -0.156294, -0.123443, -0.201189, 0.029656, 0.090921, -0.370653, -0.3599, 0.095501, 0.088531, 0.065031, 0.234347, 0.034515, 0.080205, 0.082166, 0.049658, 0.073642, 0.08044, 0.073779, 0.078913, 0.049579, 0.077039, 0.079692, 0.041817, 0.126778, 0.120592, 0.148388, 0.04382, 0.108099, 0.100848, 0.100548, 0.100731, 0.100893, 0.103431]"
Clc1c(NC2=NCCN2)c(Cl)cc(N=NN2CCCC2)c1,"[-0.088431, 0.105221, 0.10666, -0.43664, 0.503299, -0.548521, 0.019089, 0.008669, -0.477547, 0.087882, -0.104792, -0.227581, 0.218502, -0.285394, -0.056824, 0.046656, -0.054958, -0.130667, -0.138495, -0.05707, -0.237264, 0.307965, 0.066862, 0.064069, 0.055924, 0.06501, 0.283015, 0.137034, 0.075518, 0.07781, 0.085818, 0.077033, 0.080633, 0.086937, 0.086254, 0.068282, 0.130043]"
Clc1ncc(CN2C(N[N+]([O-])=O)=NCC2O)cc1,"[-0.138365, 0.295261, -0.364642, 0.073737, 0.027793, -0.043892, -0.281134, 0.435186, -0.394599, 0.725164, -0.424754, -0.379748, -0.482716, -0.073421, 0.321406, -0.568329, -0.064759, -0.191775, 0.099583, 0.072296, 0.093935, 0.34164, 0.105706, 0.105147, 0.052568, 0.394915, 0.122188, 0.141609]"
O=C(O)C1=Nc2cc(OCc3ccccc3)ccc2C1,"[-0.514981, 0.599971, -0.51968, 0.126169, -0.349055, 0.191089, -0.29379, 0.266996, -0.247559, 0.020336, 0.05726, -0.151439, -0.090347, -0.108915, -0.086881, -0.139702, -0.207057, -0.117023, 0.024781, -0.239015, 0.403375, 0.134781, 0.092494, 0.076733, 0.108132, 0.105128, 0.104842, 0.10435, 0.11058, 0.133066, 0.117444, 0.143848, 0.144071]"
FC(F)(F)C(NNC(=O)c1ccncc1)c1ccccc1,"[-0.249719, 0.743292, -0.255013, -0.242369, -0.115216, -0.25977, -0.314165, 0.508037, -0.527324, 0.010358, -0.168808, 0.101455, -0.337536, 0.100525, -0.15639, 0.060453, -0.133133, -0.088818, -0.095409, -0.088929, -0.135206, 0.103592, 0.254522, 0.293206, 0.126816, 0.093509, 0.090792, 0.132956, 0.107225, 0.108889, 0.106965, 0.108351, 0.116861]"
COC(=O)[C@]1(C)C[C@H](C#N)[C@H](c2ccccc2Cl)N1,"[-0.125791, -0.236388, 0.53829, -0.524851, 0.187895, -0.410699, -0.212248, -0.03454, 0.287848, -0.458918, 0.118019, -0.017192, -0.108187, -0.104038, -0.080139, -0.159153, 0.104348, -0.122278, -0.456246, 0.112395, 0.10587, 0.107647, 0.12386, 0.126207, 0.130399, 0.11404, 0.106392, 0.109112, 0.061397, 0.093504, 0.105923, 0.110974, 0.130323, 0.276225]"
Cc1ccc(C)c2c1N(C(C)C)C(=O)C21OCCCO1,"[-0.362586, 0.063742, -0.137686, -0.194895, 0.171405, -0.372131, -0.186814, 0.102242, -0.19303, 0.235267, -0.395989, -0.391802, 0.396215, -0.485534, 0.331051, -0.308902, 0.08273, -0.21907, 0.088033, -0.333074, 0.118141, 0.109147, 0.114491, 0.103024, 0.108775, 0.119663, 0.117105, 0.121114, 0.058788, 0.123634, 0.115732, 0.116395, 0.12159, 0.114496, 0.113424, 0.068202, 0.055125, 0.100757, 0.091784, 0.047149, 0.07229]"
CC(=O)OCc1ccc2ncc(Br)n2c1,"[-0.503017, 0.683957, -0.546878, -0.306063, 0.037091, 0.00257, -0.121358, -0.181136, 0.293807, -0.443578, -0.037278, 0.039353, -0.058639, -0.005604, -0.027175, 0.165162, 0.161239, 0.153798, 0.093802, 0.082679, 0.12198, 0.143985, 0.137636, 0.113669]"
O=C(OCC)C(N1N=C(/C=C/c2ccc(C)cc2)CCC1=O)C,"[-0.529428, 0.554843, -0.268833, 0.119853, -0.365992, 0.024825, -0.039629, -0.310365, 0.229961, -0.182603, -0.118241, 0.087611, -0.140315, -0.164807, 0.160414, -0.375584, -0.164309, -0.135974, -0.178856, -0.245574, 0.508787, -0.523896, -0.379933, 0.066587, 0.071243, 0.116834, 0.115222, 0.116978, 0.108098, 0.116878, 0.103835, 0.108408, 0.110137, 0.118286, 0.116941, 0.117411, 0.109647, 0.108324, 0.104813, 0.106185, 0.128069, 0.127868, 0.118335, 0.128009, 0.119936]"
Nc1n[nH]c(SCc2cc(=O)n3c(n2)SC(C2CC2)N3)n1,"[-0.685493, 0.524031, -0.437833, -0.1736, 0.276828, -0.048737, -0.191233, 0.313208, -0.383118, 0.506109, -0.552802, -0.031643, 0.284448, -0.465544, -0.058611, 0.1187, -0.067865, -0.232552, -0.226699, -0.287451, -0.558221, 0.337689, 0.34651, 0.325997, 0.138271, 0.131944, 0.161901, 0.083719, 0.098093, 0.118155, 0.12182, 0.120442, 0.115062, 0.278475]"
CCc1ccc(/C=C2\CN3C4CCC3C(C(=O)OC)C2C4)s1,"[-0.321927, -0.102264, 0.043554, -0.201179, -0.182316, 0.058452, -0.23717, 0.076353, -0.073781, -0.272318, 0.131012, -0.172475, -0.179683, 0.111607, -0.195775, 0.594332, -0.553899, -0.232673, -0.128745, -0.023254, -0.213318, -0.028866, 0.103207, 0.102117, 0.099886, 0.090488, 0.082782, 0.127664, 0.127655, 0.108841, 0.084443, 0.088137, 0.048122, 0.078607, 0.077353, 0.082728, 0.086239, 0.059591, 0.102712, 0.103327, 0.105314, 0.109745, 0.073636, 0.079247, 0.082492]"
S(=O)(=O)(N[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"[0.931782, -0.600805, -0.54371, -0.2576, -0.567769, 0.217757, -0.17604, -0.171291, 0.319573, -0.164295, -0.158705, 0.235627, -0.153307, -0.149998, 0.653733, -0.213176, -0.21304, -0.213476, 0.224741]"
CC1(C#N)CCN(Cc2ccc(F)cc2C#N)CC1,"[-0.391128, 0.172226, 0.272275, -0.4715, -0.206297, -0.028366, -0.207917, -0.085031, 0.051992, -0.092973, -0.19904, 0.301318, -0.157577, -0.239648, 0.024011, 0.280177, -0.437713, -0.026575, -0.199663, 0.125613, 0.124937, 0.128338, 0.092722, 0.10578, 0.061725, 0.078449, 0.066388, 0.096976, 0.121011, 0.150119, 0.156351, 0.068363, 0.058402, 0.100671, 0.105583]"
BrC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CBr,"[-0.17026, -0.131961, 0.190321, -0.560317, 0.110719, -0.534898, 0.115499, -0.556422, 0.186764, -0.564129, -0.160904, -0.162012, 0.131701, 0.116224, 0.047753, 0.369129, 0.064574, 0.379902, 0.04237, 0.390935, 0.053985, 0.386056, 0.126897, 0.128075]"
c1c(C23CC4CC(CC(C4)C2)C3)nc2n1CCNC2,"[-0.221672, 0.130443, 0.112398, -0.21099, 0.045598, -0.189142, 0.041915, -0.187933, 0.042508, -0.189219, -0.196969, -0.209148, -0.502386, 0.247971, -0.006558, -0.051104, -0.011454, -0.421595, -0.055648, 0.131034, 0.074162, 0.073915, 0.041634, 0.067018, 0.068373, 0.043147, 0.070153, 0.06617, 0.044111, 0.066521, 0.069799, 0.074876, 0.075108, 0.070831, 0.079915, 0.091004, 0.079125, 0.08342, 0.048332, 0.25314, 0.095812, 0.065386]"
Br[C@H]1[C@H](Br)C[C@@H]2C(=O)OC(C)(C)[C@@H]2C1,"[-0.187027, 0.064075, 0.068811, -0.191102, -0.171041, -0.138656, 0.603184, -0.53235, -0.320671, 0.360322, -0.42596, -0.423277, -0.083373, -0.185589, 0.099214, 0.097655, 0.092367, 0.112832, 0.107998, 0.133284, 0.132522, 0.123634, 0.12676, 0.130867, 0.126578, 0.072243, 0.107214, 0.099485]"
O=c1n(C(=O)CCC(C)C)c2c(n1C(=C)C)cccc2,"[-0.527484, 0.588723, -0.270341, 0.586535, -0.471718, -0.2762, -0.140613, 0.125375, -0.361693, -0.36789, 0.106261, 0.105721, -0.200991, 0.295628, -0.442235, -0.403359, -0.176777, -0.103598, -0.108241, -0.178199, 0.121957, 0.112807, 0.080554, 0.07918, 0.039955, 0.097182, 0.103002, 0.105254, 0.101267, 0.101672, 0.105739, 0.158932, 0.161274, 0.137723, 0.128348, 0.129679, 0.124293, 0.108036, 0.108844, 0.1154]"
CO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@]13CCN(C)[C@@H]2C5,"[-0.132462, -0.252544, 0.20151, -0.212104, -0.244066, 0.465446, -0.467841, 0.051679, -0.239411, 0.103696, 0.219212, -0.478135, -0.247759, -0.158409, 0.060955, -0.108195, 0.013415, -0.182783, -0.040026, -0.193252, -0.225287, 0.04633, -0.205248, 0.085852, 0.085843, 0.101138, 0.098169, 0.093713, 0.115388, 0.121155, 0.097742, 0.398252, 0.12422, 0.108528, 0.082905, 0.086942, 0.069449, 0.054049, 0.078673, 0.09663, 0.096745, 0.038076, 0.094167, 0.097641]"
Clc1c(C2(Cn3ncnc3)OC2)ccc(Cl)c1,"[-0.093039, 0.13616, -0.056242, 0.199224, -0.135049, 0.154782, -0.354919, 0.148659, -0.43784, 0.094612, -0.287734, -0.105697, -0.07784, -0.162004, 0.177026, -0.121206, -0.221767, 0.113725, 0.118225, 0.120525, 0.136516, 0.116872, 0.123684, 0.129828, 0.132925, 0.150573]"
Nc1ncnc(Cl)c1I,"[-0.622817, 0.482635, -0.471429, 0.296916, -0.438857, 0.318852, -0.090869, -0.231855, -0.020476, 0.35473, 0.331405, 0.091765]"
CC(C)(C)c1[nH]c2ncccc2c1CN1CCCC(CO)C1,"[-0.381218, 0.224215, -0.386715, -0.381691, 0.130892, -0.353725, 0.311975, -0.425402, 0.082668, -0.189209, -0.079464, -0.078023, -0.107706, -0.038303, -0.197675, -0.031167, -0.148, -0.146677, -0.039702, 0.094265, -0.559787, -0.050585, 0.106129, 0.107745, 0.099904, 0.108818, 0.109739, 0.120952, 0.110617, 0.111964, 0.11198, 0.314529, 0.079336, 0.113421, 0.103547, 0.05447, 0.060525, 0.05247, 0.06785, 0.074758, 0.068045, 0.071028, 0.066551, 0.058729, 0.064028, 0.03519, 0.374202, 0.049746, 0.054758]"
CCS(=O)(=O)c1c(S(=O)(=O)CC)c2ccccn2c1C(N)=O,"[-0.304211, -0.247996, 1.116453, -0.59433, -0.57833, -0.156738, -0.282632, 1.095006, -0.581648, -0.584694, -0.25725, -0.300848, 0.167753, -0.162392, -0.052754, -0.143998, 0.010655, 0.075462, -0.027998, 0.582122, -0.662235, -0.575597, 0.118249, 0.110821, 0.126105, 0.12954, 0.154734, 0.13089, 0.128213, 0.123582, 0.116114, 0.116865, 0.135263, 0.123152, 0.13221, 0.130198, 0.349201, 0.341062]"
CCN(CC)C(=O)[C@@]1(c2nc3ccccc3s2)C[C@H]1CN,"[-0.355019, 0.014724, -0.152405, 0.028722, -0.353627, 0.449809, -0.556612, -0.063961, 0.188336, -0.383597, 0.175537, -0.153807, -0.102474, -0.099616, -0.1294, -0.016336, -0.007195, -0.257369, -0.050956, 0.055748, -0.689823, 0.108025, 0.106065, 0.115532, 0.072232, 0.074754, 0.079101, 0.067898, 0.11058, 0.104908, 0.112956, 0.123768, 0.108523, 0.10965, 0.121196, 0.127289, 0.125586, 0.092701, 0.070137, 0.067967, 0.277816, 0.282638]"
COC(=O)c1ccc(C#CI)cc1,"[-0.125209, -0.250486, 0.562127, -0.528063, -0.062383, -0.085063, -0.125648, 0.152041, -0.067437, -0.205188, 0.15087, -0.124889, -0.086838, 0.103895, 0.110724, 0.103783, 0.121392, 0.121189, 0.120421, 0.114762]"
Cc1cc(C)c(C)c(C2CNCC3CCCN23)c1C,"[-0.362501, 0.092363, -0.244985, 0.088583, -0.361922, 0.036067, -0.36164, -0.065043, 0.067009, -0.04323, -0.442703, -0.040471, 0.113326, -0.162844, -0.134509, -0.020032, -0.229148, 0.055985, -0.367092, 0.112649, 0.111246, 0.113918, 0.100013, 0.114144, 0.110269, 0.111038, 0.112281, 0.115177, 0.109621, 0.029899, 0.078818, 0.067387, 0.245792, 0.060178, 0.047589, 0.030143, 0.073515, 0.075718, 0.075591, 0.071311, 0.040109, 0.055304, 0.10692, 0.103689, 0.110467]"
CC(C)CCNC(P(=O)(O)O)P(=O)(O)O,"[-0.369966, 0.134145, -0.367367, -0.198452, 0.016072, -0.387319, -0.426289, 1.337867, -0.780342, -0.658348, -0.660587, 1.36297, -0.788557, -0.685208, -0.696738, 0.103313, 0.099157, 0.105129, 0.04098, 0.099131, 0.100525, 0.103104, 0.076241, 0.081263, 0.070412, 0.065081, 0.258098, 0.142667, 0.447639, 0.439303, 0.467242, 0.468833]"
CCOC(=O)c1csc(C(C)C(F)(F)F)n1,"[-0.365358, 0.121013, -0.288851, 0.568172, -0.514668, 0.062763, -0.210122, 0.100065, 0.176327, -0.173501, -0.34393, 0.750417, -0.245271, -0.249634, -0.245194, -0.342542, 0.116493, 0.115077, 0.117531, 0.066329, 0.069352, 0.180573, 0.144903, 0.121217, 0.13822, 0.130618]"
C[C@@]1(CI)OC(=O)C[C@@H]2[C@@H](C(=O)O)NC[C@H]12,"[-0.422944, 0.340502, -0.240852, -0.103313, -0.320739, 0.644193, -0.549667, -0.325721, 0.001846, 0.007974, 0.645236, -0.554605, -0.544725, -0.432296, -0.00794, -0.109351, 0.134793, 0.124514, 0.131172, 0.144504, 0.121996, 0.126336, 0.13864, 0.080887, 0.071932, 0.427795, 0.261678, 0.076014, 0.04484, 0.0873]"
N=C(N)NC(N)=Nc1cc(-c2cccs2)n[nH]1,"[-0.803382, 0.662795, -0.737449, -0.496534, 0.62065, -0.709119, -0.573053, 0.337192, -0.382863, 0.157265, -0.019954, -0.163147, -0.121478, -0.196391, 0.06782, -0.327365, -0.179128, 0.320603, 0.328509, 0.338368, 0.326647, 0.332194, 0.343619, 0.157785, 0.126071, 0.123983, 0.15024, 0.316121]"
COC1=NS(=O)(=O)c2c(Cl)cc(Cl)cc2N1C,"[-0.119079, -0.211395, 0.547203, -0.628035, 1.207552, -0.574609, -0.577621, -0.273309, 0.196078, -0.067412, -0.240794, 0.207687, -0.099944, -0.263652, 0.233226, -0.126645, -0.217157, 0.116932, 0.114029, 0.111219, 0.154884, 0.139089, 0.122865, 0.116567, 0.132322]"
CCC1(C(=O)OC)CN(C(=O)OC(C)(C)C)CCC1=O,"[-0.336878, -0.103065, -0.126348, 0.578546, -0.531158, -0.223259, -0.12866, -0.05501, -0.246566, 0.663493, -0.582184, -0.352642, 0.451784, -0.434825, -0.422758, -0.439691, -0.00396, -0.280727, 0.481981, -0.464232, 0.107739, 0.100421, 0.109611, 0.091483, 0.074756, 0.111404, 0.106158, 0.109484, 0.104816, 0.0888, 0.127282, 0.129341, 0.123062, 0.122549, 0.122124, 0.122561, 0.12949, 0.121297, 0.127926, 0.095078, 0.08354, 0.1207, 0.126538]"
CC(CN1CCNCC1)C(O)c1ccc(O)cc1O,"[-0.360823, -0.021823, -0.070089, -0.195808, -0.071084, -0.006657, -0.434659, -0.012586, -0.065656, 0.209558, -0.569856, -0.122337, -0.07257, -0.304952, 0.357399, -0.508145, -0.391321, 0.303727, -0.479208, 0.09641, 0.10522, 0.107388, 0.05964, 0.05311, 0.069859, 0.072234, 0.047983, 0.05643, 0.062691, 0.232743, 0.054705, 0.061722, 0.059368, 0.073239, 0.058507, 0.361245, 0.098845, 0.124393, 0.405952, 0.150866, 0.404339]"
O=C(O)CSc1nnc2n(C3CCCCC3)c3ccccc3n12,"[-0.545682, 0.688784, -0.531474, -0.309981, -0.00247, 0.177645, -0.284701, -0.31236, 0.336462, -0.169087, 0.16127, -0.191044, -0.114378, -0.12665, -0.127468, -0.172887, 0.10109, -0.172541, -0.090913, -0.104476, -0.156811, 0.10952, -0.12333, 0.367114, 0.155697, 0.162805, 0.050269, 0.088523, 0.076886, 0.069204, 0.07276, 0.063451, 0.06893, 0.072866, 0.060018, 0.08576, 0.087544, 0.128728, 0.112335, 0.113739, 0.124858]"
Cc1cc(C)nc(-n2[nH]c3[nH]c(C)c(C)c(=O)c3c2=O)n1,"[-0.409919, 0.380719, -0.351987, 0.384702, -0.411752, -0.507933, 0.475684, -0.137969, -0.310894, 0.36911, -0.342531, 0.249121, -0.399521, -0.111587, -0.335719, 0.42016, -0.516076, -0.359116, 0.513817, -0.477654, -0.458169, 0.13497, 0.13609, 0.134063, 0.139668, 0.12947, 0.13593, 0.136402, 0.301887, 0.329155, 0.141109, 0.139634, 0.132461, 0.123177, 0.112866, 0.110632]"
COC(=O)c1ccoc1CSc1ccccc1C(N)=O,"[-0.125286, -0.247467, 0.595855, -0.539411, -0.211074, -0.213645, 0.028302, -0.150622, 0.254884, -0.224076, -0.097004, 0.034989, -0.117731, -0.086999, -0.082922, -0.1107, -0.067698, 0.598123, -0.697085, -0.578643, 0.102909, 0.10888, 0.1031, 0.156563, 0.122916, 0.147692, 0.141365, 0.111782, 0.110974, 0.110765, 0.119655, 0.348502, 0.353109]"
NCC#Cc1cccc(CNS(=O)(=O)C(F)F)c1,"[-0.684744, 0.114623, -0.126155, -0.168505, 0.149028, -0.136608, -0.082384, -0.152722, 0.083437, -0.001752, -0.509399, 1.05886, -0.535115, -0.54595, 0.264968, -0.171011, -0.174038, -0.174213, 0.287449, 0.288484, 0.085491, 0.086051, 0.1141, 0.107834, 0.112134, 0.094048, 0.078245, 0.323116, 0.099505, 0.115223]"
S(=O)(=O)(Nc1c2c(ccc1)C(O)(c1nc[nH]c1)CCC2)CC,"[1.214758, -0.598075, -0.584401, -0.555466, 0.206253, -0.022268, 0.000698, -0.157014, -0.084511, -0.222182, 0.286725, -0.56336, 0.069086, -0.449599, 0.141543, -0.234286, -0.110447, -0.219995, -0.106269, -0.155905, -0.260485, -0.304632, 0.322053, 0.108356, 0.103444, 0.11844, 0.365794, 0.105147, 0.315662, 0.127902, 0.097135, 0.076664, 0.077219, 0.074029, 0.082198, 0.082452, 0.141174, 0.146041, 0.118813, 0.117852, 0.129459]"
CCCCNC(=O)CSc1nc2ccccc2nc1OC,"[-0.328441, -0.072679, -0.151672, 0.03288, -0.41852, 0.566442, -0.57774, -0.281519, -0.015988, 0.086831, -0.322232, 0.148683, -0.16409, -0.091802, -0.087454, -0.164507, 0.175075, -0.416469, 0.352526, -0.200856, -0.121067, 0.096608, 0.097136, 0.097773, 0.063634, 0.066914, 0.070839, 0.076833, 0.077945, 0.058791, 0.260984, 0.153612, 0.143907, 0.120842, 0.110211, 0.111375, 0.123242, 0.103415, 0.102895, 0.115642]"
Cc1ccc(-c2noc3c(Cl)ncnc23)cc1C,"[-0.371246, 0.115342, -0.158423, -0.12006, 0.039202, 0.1115, -0.195631, -0.045883, 0.054713, 0.253448, -0.0574, -0.372391, 0.254426, -0.334903, 0.131561, -0.179751, 0.104435, -0.370596, 0.120691, 0.120012, 0.121013, 0.111984, 0.099677, 0.096836, 0.10872, 0.119684, 0.119234, 0.123806]"
O=C(Cc1ccccc1)C1CCCN(S(=O)(=O)c2ccsc2)C1,"[-0.47081, 0.489245, -0.302152, 0.123553, -0.159396, -0.092606, -0.111536, -0.090537, -0.152949, -0.114688, -0.138596, -0.143646, -0.010536, -0.31191, 1.125559, -0.575957, -0.573456, -0.119244, -0.109037, -0.180313, 0.153833, -0.16851, -0.032241, 0.124546, 0.111432, 0.106568, 0.103752, 0.103497, 0.105869, 0.113426, 0.094088, 0.082044, 0.076395, 0.087981, 0.081152, 0.066403, 0.08354, 0.137262, 0.16167, 0.167293, 0.070784, 0.08823]"
NC1(Cc2ccccc2)CCCc2[nH]c(=O)ccc21,"[-0.750145, 0.299283, -0.249812, 0.114404, -0.149074, -0.099035, -0.119502, -0.101658, -0.155779, -0.214093, -0.112755, -0.197918, 0.240387, -0.36696, 0.554804, -0.666407, -0.29713, -0.015973, -0.132508, 0.294513, 0.295348, 0.100414, 0.092572, 0.097123, 0.107024, 0.106, 0.106329, 0.10957, 0.086117, 0.087573, 0.063894, 0.079279, 0.105616, 0.105064, 0.334291, 0.140547, 0.108595]"
CCCn1c(C(=O)O)cc(=O)n2nc(C(CC)CC)cc12,"[-0.322479, -0.107455, -0.029701, -0.049618, 0.065774, 0.624361, -0.479455, -0.517784, -0.384416, 0.521684, -0.511167, -0.002078, -0.350395, 0.205752, -0.021843, -0.10146, -0.326344, -0.09305, -0.329691, -0.389961, 0.221155, 0.106245, 0.101271, 0.109573, 0.084877, 0.076464, 0.09174, 0.09311, 0.42562, 0.165933, 0.076622, 0.07083, 0.068276, 0.103715, 0.102138, 0.101501, 0.06842, 0.068449, 0.104552, 0.100322, 0.098489, 0.160024]"
Fc1ccccc1Cc1nnc2n1N=C(C1=NC=CC1)CS2,"[-0.157702, 0.241054, -0.227023, -0.070931, -0.116072, -0.120688, -0.010078, -0.217999, 0.255136, -0.308462, -0.288913, 0.155538, 0.045915, -0.214362, 0.184753, 0.204257, -0.345707, 0.008414, -0.121088, -0.223433, -0.213367, 0.008213, 0.138426, 0.108948, 0.10884, 0.118187, 0.139267, 0.121986, 0.112191, 0.12894, 0.127249, 0.142878, 0.139587, 0.146045]"
CCn1c(CNC(C)(CC)CO)nc2ccccc12,"[-0.356633, 0.033856, -0.124613, 0.300299, -0.06137, -0.455043, 0.242885, -0.394074, -0.15362, -0.323718, 0.054659, -0.526203, -0.499541, 0.148586, -0.159257, -0.123317, -0.108951, -0.19023, 0.086297, 0.117077, 0.117967, 0.114869, 0.088093, 0.068185, 0.059351, 0.105863, 0.245154, 0.108735, 0.128872, 0.11168, 0.072909, 0.067862, 0.097536, 0.10402, 0.09389, 0.0712, 0.044067, 0.355628, 0.119974, 0.102216, 0.102034, 0.112808]"
COc1ccc(C(O)C(C)(C(=O)O)c2ccccc2)cc1,"[-0.130147, -0.219135, 0.260744, -0.243074, -0.10039, -0.013255, 0.182267, -0.555301, -0.050774, -0.367484, 0.658249, -0.552021, -0.548954, 0.061573, -0.128481, -0.093082, -0.101365, -0.096089, -0.141883, -0.099337, -0.206955, 0.095, 0.109559, 0.09606, 0.117336, 0.109507, 0.064691, 0.364904, 0.117103, 0.121456, 0.124437, 0.429926, 0.103974, 0.102109, 0.101585, 0.105406, 0.105336, 0.088481, 0.128026]"
CCc1ncc(CN2C[C@@H]3CCC[C@H](C2)[C@]3(O)c2ccccn2)cn1,"[-0.307636, -0.178309, 0.416663, -0.419308, 0.080544, -0.012711, -0.062859, -0.182591, -0.061006, -0.054464, -0.12598, -0.127928, -0.133844, -0.072995, -0.055746, 0.227008, -0.540357, 0.164975, -0.174322, -0.036613, -0.161566, 0.090318, -0.361447, 0.107665, -0.420995, 0.105751, 0.103729, 0.103596, 0.095025, 0.094243, 0.097763, 0.087508, 0.061731, 0.068733, 0.040967, 0.069339, 0.064477, 0.067629, 0.059241, 0.064441, 0.066849, 0.066898, 0.059536, 0.072049, 0.048415, 0.381761, 0.119571, 0.112009, 0.118636, 0.085503, 0.088106]"
CNCC12CC3CC(CC(C3)C1Br)C2,"[-0.183891, -0.379386, -0.038019, 0.099501, -0.210327, 0.046674, -0.195304, 0.044227, -0.190845, 0.004483, -0.189256, 0.037299, -0.269672, -0.211933, 0.092546, 0.067147, 0.094129, 0.228942, 0.044826, 0.06193, 0.088281, 0.076835, 0.053853, 0.073171, 0.07418, 0.052598, 0.079373, 0.0837, 0.061178, 0.066873, 0.081881, 0.085614, 0.083241, 0.08615]"
O=C(O)Cc1nnc(-c2c(F)c(F)c(F)c(F)c2F)o1,"[-0.541171, 0.715444, -0.562132, -0.3795, 0.402577, -0.295454, -0.277441, 0.364332, -0.207015, 0.200781, -0.094393, 0.070939, -0.088817, 0.120092, -0.081638, 0.071321, -0.089711, 0.195579, -0.098734, -0.21872, 0.436306, 0.177728, 0.179626]"
C=C1CSc2nc(=O)c3c(C)c(C)sc3n21,"[-0.448658, 0.258041, -0.214189, -0.018607, 0.32018, -0.502877, 0.569497, -0.515417, -0.21684, 0.086444, -0.350415, 0.020923, -0.351352, 0.001328, 0.118766, -0.118314, 0.151597, 0.17236, 0.136567, 0.143424, 0.128181, 0.113991, 0.126671, 0.129539, 0.128489, 0.130673]"
COC(=O)c1sccc1N1Cc2ccccc2C1=N,"[-0.123074, -0.258182, 0.584371, -0.529075, -0.274857, 0.083353, -0.15736, -0.189302, 0.212998, -0.130238, -0.072591, 0.070946, -0.14136, -0.083248, -0.108128, -0.100136, -0.072457, 0.384831, -0.68518, 0.102503, 0.101345, 0.111028, 0.164541, 0.131193, 0.106165, 0.115264, 0.118732, 0.108705, 0.110383, 0.111503, 0.307326]"
Cn1nc(Br)c2cc(C(=O)O)sc12,"[-0.245746, 0.200192, -0.342955, 0.136455, -0.057816, -0.084779, -0.104699, -0.167298, 0.667217, -0.507784, -0.530806, 0.063548, 0.017154, 0.126093, 0.135544, 0.133393, 0.152003, 0.410285]"
CC(C)Cc1cc2nnc3c(O)c(N)ccc3n2n1,"[-0.367983, 0.139424, -0.365379, -0.220464, 0.22199, -0.342938, 0.199799, -0.188962, -0.160435, -0.024155, 0.16183, -0.450124, 0.182157, -0.65776, -0.161333, -0.186792, 0.10369, 0.122153, -0.342188, 0.104507, 0.1021, 0.103444, 0.044286, 0.105354, 0.103601, 0.097267, 0.096984, 0.100652, 0.166899, 0.387457, 0.329739, 0.335043, 0.133489, 0.126648]"
s1c(C(c2ccccc2)CO[N+]([O-])=O)c(C)nc1,"[0.027766, -0.099868, -0.034976, 0.069826, -0.142812, -0.0843, -0.108251, -0.086764, -0.145474, 0.014249, -0.208666, 0.717749, -0.367246, -0.366429, 0.223506, -0.376951, -0.356622, 0.011225, 0.097647, 0.099029, 0.104252, 0.105909, 0.103238, 0.109216, 0.087431, 0.086945, 0.136133, 0.126646, 0.11918, 0.138413]"
Clc1nc(NC2CC2)nc2c1CN(Cc1ccccc1)CC2,"[-0.110733, 0.310686, -0.538877, 0.547978, -0.411184, 0.143935, -0.265515, -0.270919, -0.518981, 0.308251, -0.155729, -0.048302, -0.198776, -0.073134, 0.080038, -0.158938, -0.097082, -0.11793, -0.103124, -0.141646, -0.019427, -0.223578, 0.313603, 0.076353, 0.122356, 0.128083, 0.118951, 0.124552, 0.077245, 0.060885, 0.087423, 0.063381, 0.110569, 0.103244, 0.107237, 0.108578, 0.10508, 0.073742, 0.057612, 0.11175, 0.112342]"
CCCC(=N)Nc1cc(OC)c(OC)c(OC)c1,"[-0.327436, -0.053062, -0.23303, 0.496999, -0.741194, -0.432323, 0.275719, -0.373461, 0.195311, -0.194831, -0.126178, -0.024541, -0.213862, -0.144134, 0.191625, -0.197995, -0.128724, -0.356598, 0.099087, 0.10008, 0.101506, 0.065731, 0.065935, 0.092824, 0.101346, 0.306447, 0.301876, 0.141669, 0.095355, 0.089807, 0.101508, 0.106472, 0.093716, 0.096523, 0.098198, 0.08875, 0.101224, 0.13966]"
F[C@H]1[C@H](n2c(=O)nc(N)cc2)O[C@](CF)(CO)[C@H]1O,"[-0.185543, 0.111558, 0.238153, -0.209954, 0.638797, -0.5841, -0.615508, 0.527586, -0.652223, -0.377798, 0.113602, -0.330423, 0.179665, 0.051966, -0.178684, 0.022206, -0.524035, 0.104609, -0.524869, 0.07344, 0.075074, 0.348063, 0.353973, 0.14681, 0.113342, 0.069486, 0.064882, 0.057178, 0.064702, 0.378006, 0.062401, 0.387634]"
COC(=O)CSc1nc2ccccc2n1S(C)(=O)=O,"[-0.124549, -0.254383, 0.638981, -0.522493, -0.299435, -0.016597, 0.271888, -0.446046, 0.158727, -0.166316, -0.106283, -0.10305, -0.183833, 0.120432, -0.294258, 1.249625, -0.536942, -0.55345, -0.539083, 0.105649, 0.105906, 0.113065, 0.1568, 0.157899, 0.125381, 0.103609, 0.107641, 0.130231, 0.207581, 0.192214, 0.201088]"
O1[C@@H](n2c3nccc(N)c3nc2)[C@H](O)[C@@](O)(CO)[C@H]1CO,"[-0.339286, 0.231413, -0.147068, 0.2534, -0.448657, 0.115254, -0.332215, 0.298803, -0.624226, -0.018335, -0.411132, 0.137129, 0.089767, -0.539128, 0.183619, -0.558903, 0.045679, -0.533207, 0.063726, 0.05774, -0.533117, 0.067984, 0.085205, 0.133256, 0.336943, 0.335835, 0.10585, 0.065796, 0.372182, 0.398051, 0.06976, 0.081664, 0.386855, 0.075768, 0.047059, 0.081836, 0.3647]"
CCOC(=O)C(C#N)(Cc1cc(C)c(OC)c(C)c1)NC(C)=O,"[-0.379499, 0.130183, -0.273912, 0.541812, -0.478331, 0.138366, 0.251112, -0.397316, -0.24066, 0.091858, -0.218772, 0.078327, -0.360535, 0.116366, -0.241156, -0.127772, 0.079865, -0.361173, -0.205353, -0.481927, 0.650902, -0.482498, -0.585378, 0.128345, 0.12237, 0.120067, 0.080342, 0.074992, 0.119744, 0.113156, 0.111799, 0.118, 0.11601, 0.120044, 0.087694, 0.08732, 0.105252, 0.12596, 0.116704, 0.116401, 0.108947, 0.318842, 0.13354, 0.168703, 0.161258]"
O=C(Nc1c(O)[nH]c2ccccc2c1=O)c1ccccc1F,"[-0.503304, 0.53076, -0.320424, -0.140725, 0.428652, -0.521463, -0.379958, 0.223685, -0.210902, -0.061842, -0.130058, -0.076572, -0.121815, 0.342287, -0.537028, -0.174509, -0.082678, -0.117676, -0.045314, -0.230001, 0.297464, -0.147409, 0.298831, 0.378763, 0.342495, 0.127134, 0.108329, 0.109674, 0.11373, 0.121999, 0.11496, 0.115072, 0.147842]"
S=C1NCCc2c(cccc2)C1c1ccccc1,"[-0.502757, 0.308843, -0.317154, 0.016446, -0.188366, 0.056789, 0.03261, -0.13231, -0.106178, -0.098541, -0.157701, -0.106609, 0.085337, -0.156134, -0.096031, -0.109416, -0.099932, -0.114138, 0.297303, 0.091111, 0.078139, 0.097689, 0.094989, 0.100118, 0.106749, 0.102601, 0.106083, 0.097055, 0.10721, 0.099841, 0.101293, 0.104105, 0.100955]"
O=C(O)c1ccc(CC(C(=O)O)c2cccc(F)c2)o1,"[-0.522768, 0.595457, -0.535552, 0.010379, -0.130607, -0.245834, 0.268002, -0.218503, -0.168468, 0.656596, -0.5155, -0.541626, 0.09169, -0.176911, -0.042916, -0.233854, 0.316896, -0.161047, -0.281003, -0.189871, 0.415687, 0.155587, 0.159732, 0.122563, 0.12111, 0.121037, 0.41283, 0.118731, 0.111676, 0.144365, 0.142123]"
CS(=O)(=O)N(Cn1nnc2ccccc12)c1ccccc1C#N,"[-0.533722, 1.227058, -0.568103, -0.563937, -0.388287, 0.075072, 0.036128, -0.098216, -0.257418, 0.106962, -0.128607, -0.107397, -0.078561, -0.160069, 0.075437, 0.166119, -0.158193, -0.046824, -0.08416, -0.085379, -0.019777, 0.282095, -0.424088, 0.187522, 0.201693, 0.193116, 0.094733, 0.105583, 0.130329, 0.111703, 0.111562, 0.113724, 0.117105, 0.116276, 0.118742, 0.131777]"
CCOC(CN1CCN(C(C)=O)CC1(C)C)OCC,"[-0.363628, 0.12864, -0.357016, 0.324919, -0.131002, -0.245927, -0.055523, -0.039464, -0.191884, 0.570518, -0.474976, -0.594648, -0.101207, 0.272198, -0.419448, -0.403744, -0.333284, 0.121615, -0.359354, 0.109377, 0.108148, 0.11252, 0.048367, 0.041305, 0.027523, 0.073903, 0.086188, 0.057664, 0.084777, 0.072776, 0.093189, 0.139537, 0.146606, 0.149506, 0.077734, 0.089357, 0.113904, 0.119362, 0.123132, 0.119055, 0.116245, 0.11775, 0.0475, 0.044557, 0.11055, 0.108912, 0.113769]"
Cc1ccc(-n2c(=O)cc(O)[nH]c2=O)cc1Cl,"[-0.371087, 0.10024, -0.138057, -0.160689, 0.204614, -0.289914, 0.572788, -0.536211, -0.556125, 0.532017, -0.488107, -0.466451, 0.660478, -0.568154, -0.221884, 0.099944, -0.124183, 0.122105, 0.123776, 0.119311, 0.117334, 0.131819, 0.184915, 0.439977, 0.368277, 0.143267]"
COC(=O)c1c(SCc2ccccc2)[nH]c2ccccc2c1=O,"[-0.127633, -0.252263, 0.611464, -0.507364, -0.307471, 0.216289, -0.098864, -0.184775, 0.108162, -0.140921, -0.089238, -0.102608, -0.091218, -0.151799, -0.307173, 0.225285, -0.202009, -0.058851, -0.114544, -0.078161, -0.109224, 0.411902, -0.511354, 0.112082, 0.10188, 0.11182, 0.114003, 0.112811, 0.099993, 0.105871, 0.106598, 0.105543, 0.111189, 0.311465, 0.127759, 0.111577, 0.11263, 0.117146]"
NS(=O)(=O)N1CCCCC[C@@H]1C=Cc1ccccc1,"[-0.805919, 1.281597, -0.593782, -0.593428, -0.352853, -0.001176, -0.129506, -0.127149, -0.123913, -0.172276, 0.143499, -0.136464, -0.14377, 0.098595, -0.142845, -0.093761, -0.111965, -0.095972, -0.14921, 0.361753, 0.356212, 0.050887, 0.082542, 0.084014, 0.082062, 0.066341, 0.067639, 0.066518, 0.068856, 0.079165, 0.085103, 0.068557, 0.103573, 0.108296, 0.104254, 0.101471, 0.103856, 0.103917, 0.105282]"
Oc1ccc(C2N=C(c3ccccc3)N=C(c3ccccc3)N2)cc1,"[-0.510978, 0.329153, -0.222011, -0.087267, -0.024106, 0.278389, -0.501064, 0.393708, 0.010176, -0.113884, -0.100859, -0.093094, -0.101602, -0.114103, -0.569432, 0.413842, -0.00592, -0.10231, -0.096544, -0.089655, -0.091792, -0.124423, -0.427905, -0.104211, -0.259206, 0.408188, 0.134649, 0.111408, 0.04961, 0.106047, 0.104838, 0.099411, 0.105085, 0.107043, 0.112133, 0.111131, 0.107203, 0.108355, 0.107593, 0.310525, 0.104922, 0.126957]"
CC(C)(C)OC(=O)NC(C(=O)O)C1CC1(F)F,"[-0.423193, 0.457713, -0.441678, -0.436249, -0.372474, 0.731999, -0.59741, -0.494757, 0.055737, 0.637723, -0.53917, -0.538978, -0.183767, -0.385432, 0.526311, -0.209615, -0.222416, 0.122042, 0.121459, 0.12102, 0.124245, 0.128006, 0.125085, 0.121552, 0.126051, 0.125719, 0.318256, 0.106745, 0.436132, 0.136704, 0.158918, 0.163719]"
COc1c2c(nn3c(CC(O)CN)nnc13)CCC2,"[-0.130195, -0.151237, 0.171842, -0.10679, 0.218041, -0.322299, 0.09962, 0.237599, -0.283377, 0.224036, -0.566836, 0.009031, -0.686636, -0.288572, -0.288889, 0.108667, -0.188088, -0.103528, -0.133637, 0.106294, 0.107217, 0.110328, 0.126681, 0.114762, 0.025256, 0.348754, 0.066082, 0.07383, 0.282467, 0.281859, 0.104261, 0.103479, 0.075791, 0.075493, 0.089544, 0.089149]"
Nc1cc(S(=O)(=O)O)c2cccc(O)c2c1N,"[-0.676721, 0.124728, -0.144686, -0.224277, 1.270495, -0.597224, -0.614347, -0.656112, 0.113678, -0.193824, -0.045395, -0.284524, 0.30966, -0.492734, -0.152837, 0.250804, -0.605242, 0.306954, 0.300733, 0.129938, 0.453198, 0.116563, 0.112045, 0.132091, 0.416242, 0.335112, 0.315682]"
N#Cc1c(Cl)nc2c(c1C#N)CCc1ccccc1-2,"[-0.394784, 0.271847, -0.066389, 0.272257, -0.067762, -0.354353, 0.218873, 0.027533, 0.033901, 0.2793, -0.3853, -0.162243, -0.165117, 0.089997, -0.159018, -0.064979, -0.107541, -0.093088, -0.034914, 0.109527, 0.103537, 0.097836, 0.104694, 0.114635, 0.1093, 0.113489, 0.108762]"
N#Cc1cnc2ccc(N3CCCCC3)cc2c1N,"[-0.476177, 0.292181, -0.168517, 0.092891, -0.408758, 0.191022, -0.135038, -0.16936, 0.189545, -0.163086, -0.018158, -0.146585, -0.115466, -0.151423, -0.031512, -0.25071, -0.056974, 0.294794, -0.59767, 0.093719, 0.121895, 0.115846, 0.054262, 0.067184, 0.084841, 0.072342, 0.072273, 0.069294, 0.070476, 0.078331, 0.068964, 0.077572, 0.105592, 0.341758, 0.334653]"
Cn1ccc2c1[C@H](c1ccccc1)CN1CCC[C@H]21,"[-0.216674, 0.038989, -0.124721, -0.267449, -0.081858, 0.03303, -0.067932, 0.083627, -0.146454, -0.089291, -0.113887, -0.093123, -0.156624, -0.048099, -0.261097, -0.02823, -0.144792, -0.176487, 0.127319, 0.113377, 0.097854, 0.118041, 0.111725, 0.12719, 0.071938, 0.103189, 0.100099, 0.100603, 0.101601, 0.105544, 0.052109, 0.072369, 0.071899, 0.053837, 0.068579, 0.070538, 0.077151, 0.071864, 0.044246]"
O=C1N2C(O)(C(=O)NC1Cc1ccccc1)CCC2,"[-0.522277, 0.469051, -0.250262, 0.330896, -0.582513, 0.486666, -0.555453, -0.428284, 0.073609, -0.207786, 0.105895, -0.148385, -0.091919, -0.112343, -0.098829, -0.161589, -0.224716, -0.12534, 0.001412, 0.39614, 0.32315, 0.068995, 0.098143, 0.103862, 0.112836, 0.099864, 0.100078, 0.10246, 0.107512, 0.107988, 0.107493, 0.078421, 0.087899, 0.071573, 0.075753]"
CCn1nc(C)c(Br)c1-c1nc(-c2ccccc2)no1,"[-0.347003, 0.004098, 0.16044, -0.309569, 0.190612, -0.379697, -0.080135, -0.039719, -0.047189, 0.359073, -0.456585, 0.297044, 0.020497, -0.103978, -0.094276, -0.087592, -0.093557, -0.112025, -0.26979, -0.090989, 0.112596, 0.126352, 0.112248, 0.087408, 0.088232, 0.130274, 0.138074, 0.131029, 0.112256, 0.110133, 0.108068, 0.110934, 0.112732]"
Cc1c(C(C(=O)O)C2CCCC2)c2ccccc2n1C,"[-0.384651, 0.147898, -0.125713, -0.149304, 0.667923, -0.580865, -0.532727, 0.025748, -0.164077, -0.114484, -0.115187, -0.152586, -0.031874, -0.131117, -0.137514, -0.110938, -0.200663, 0.102013, -0.031421, -0.211549, 0.128379, 0.124214, 0.123148, 0.100604, 0.422757, 0.057219, 0.07253, 0.069091, 0.061506, 0.060234, 0.062605, 0.059537, 0.071736, 0.069915, 0.101386, 0.098627, 0.099667, 0.111546, 0.123058, 0.103052, 0.110278]"
COC1(C(=O)NC(C)C2COc3ccccc32)CCC1,"[-0.124444, -0.269774, 0.187208, 0.492442, -0.549341, -0.446296, 0.197628, -0.395747, -0.088637, 0.041602, -0.259819, 0.221399, -0.223172, -0.083665, -0.1464, -0.119087, -0.044116, -0.228121, -0.125696, -0.229518, 0.107401, 0.082701, 0.080284, 0.273923, 0.069445, 0.117847, 0.111516, 0.125794, 0.08422, 0.074778, 0.067512, 0.12896, 0.105187, 0.102146, 0.114407, 0.092308, 0.103597, 0.081552, 0.074963, 0.104054, 0.090958]"
COCCCN1CC(O)c2ccsc2S1(=O)=O,"[-0.135309, -0.263097, 0.068941, -0.178106, -0.021685, -0.283329, -0.082464, 0.198883, -0.546436, 0.027596, -0.162003, -0.155275, 0.180644, -0.254126, 1.123923, -0.566929, -0.568107, 0.076638, 0.077044, 0.100334, 0.046162, 0.053055, 0.097386, 0.086216, 0.059464, 0.094126, 0.10137, 0.106638, 0.04384, 0.371534, 0.137417, 0.165658]"
N=C(N)C1(c2ccc(Br)cc2F)CCCC1,"[-0.764061, 0.493443, -0.703947, 0.039536, -0.066855, -0.094415, -0.163936, 0.137216, -0.129618, -0.275458, 0.263323, -0.131183, -0.167188, -0.115819, -0.120797, -0.160305, 0.312234, 0.338434, 0.323839, 0.119512, 0.127697, 0.154713, 0.07934, 0.07506, 0.067666, 0.063728, 0.063307, 0.072205, 0.081305, 0.081023]"
CC1CN(C(=O)C(O)(c2ccccc2)c2ccccc2)CC(C)O1,"[-0.404116, 0.238979, -0.100806, -0.144736, 0.427783, -0.550492, 0.168379, -0.538153, 0.014395, -0.114354, -0.101739, -0.095961, -0.095435, -0.131828, 0.021773, -0.132812, -0.095379, -0.107645, -0.087838, -0.126631, -0.092943, 0.225586, -0.395375, -0.34615, 0.117726, 0.117712, 0.12146, 0.030112, 0.083245, 0.106561, 0.381331, 0.11425, 0.106542, 0.102405, 0.102556, 0.101063, 0.106051, 0.104055, 0.102914, 0.102693, 0.111192, 0.084472, 0.085208, 0.028889, 0.117644, 0.120816, 0.1166]"
CC(C)/C(C=O)=C\CC1C(=O)CCC2C(C)(C(=O)O)CCCC12C,"[-0.358276, 0.106793, -0.357818, -0.05221, 0.293916, -0.439878, -0.065934, -0.14624, -0.149324, 0.48109, -0.468378, -0.255461, -0.147038, -0.055805, 0.036915, -0.38436, 0.638226, -0.561038, -0.537387, -0.159382, -0.121831, -0.177472, 0.153198, -0.397801, 0.106604, 0.102021, 0.107403, 0.057845, 0.106331, 0.095321, 0.108275, 0.039137, 0.089029, 0.073693, 0.097757, 0.087648, 0.108782, 0.115417, 0.088929, 0.083926, 0.070659, 0.115199, 0.117837, 0.114779, 0.423858, 0.081938, 0.081277, 0.071064, 0.075906, 0.07611, 0.086317, 0.112358, 0.114875, 0.115202]"
CCOC1CCCN(CC2(CC)CCNCC2)C1,"[-0.373491, 0.113603, -0.326991, 0.183626, -0.198807, -0.137472, -0.025598, -0.17289, -0.089814, 0.127875, -0.119501, -0.32743, -0.200874, 0.013814, -0.450495, 0.023529, -0.215874, -0.096257, 0.103652, 0.113191, 0.111329, 0.038805, 0.057525, 0.024805, 0.075217, 0.083068, 0.073115, 0.06778, 0.062161, 0.049621, 0.050249, 0.061745, 0.060514, 0.061806, 0.093944, 0.09313, 0.091042, 0.081128, 0.07418, 0.051039, 0.055978, 0.228139, 0.062723, 0.057111, 0.070826, 0.069248, 0.073839, 0.076138]"
CC(C)Cc1c(C#N)c(N)nc(SCC#N)c1C#N,"[-0.360318, 0.137585, -0.368083, -0.22394, 0.162894, -0.191234, 0.293945, -0.44088, 0.464795, -0.620091, -0.440082, 0.214117, 0.002496, -0.190171, 0.342776, -0.435928, -0.135925, 0.283083, -0.433034, 0.108602, 0.105667, 0.109594, 0.043659, 0.111619, 0.111703, 0.099355, 0.108121, 0.10959, 0.348826, 0.358394, 0.161553, 0.161312]"
Cc1ccc(-n2nc3c(NCc4cccnc4)nnc(C)c3c2C)cc1,"[-0.377644, 0.163783, -0.147071, -0.145815, 0.126573, 0.111288, -0.348784, 0.05535, 0.300491, -0.356998, -0.010682, 0.029666, -0.087424, -0.144189, 0.086754, -0.346099, 0.035701, -0.325252, -0.279471, 0.248324, -0.39536, -0.167986, 0.171021, -0.389415, -0.154856, -0.140655, 0.120147, 0.122562, 0.120883, 0.116417, 0.125279, 0.289729, 0.071193, 0.087257, 0.12313, 0.1196, 0.08524, 0.091552, 0.123686, 0.12288, 0.126546, 0.133333, 0.131139, 0.139386, 0.124323, 0.114469]"
Cc1cc2c(CO)c3c(C)cc(=O)oc3c(C)c2o1,"[-0.41348, 0.30375, -0.336404, -0.04839, -0.000634, 0.092407, -0.51935, -0.146045, 0.232194, -0.383619, -0.372219, 0.6044, -0.54874, -0.241454, 0.192297, -0.038537, -0.338646, 0.161755, -0.205915, 0.144167, 0.139834, 0.139906, 0.156278, 0.075601, 0.055263, 0.366811, 0.133832, 0.132251, 0.131861, 0.156573, 0.124572, 0.124471, 0.12521]"
CN(C)C1CC2(CCN(C(=O)c3cccn3C)CC2)C1,"[-0.225753, -0.166486, -0.230627, 0.13914, -0.258917, 0.168695, -0.199279, -0.008824, -0.178287, 0.438356, -0.569675, -0.038839, -0.203954, -0.218238, -0.093017, 0.094724, -0.232979, -0.014553, -0.198933, -0.259185, 0.096731, 0.072444, 0.097733, 0.098488, 0.073599, 0.097705, 0.018525, 0.09147, 0.083152, 0.092396, 0.081917, 0.066107, 0.07885, 0.127354, 0.127971, 0.118101, 0.118055, 0.117272, 0.113937, 0.07362, 0.060578, 0.092453, 0.082264, 0.084392, 0.091517]"
S(=O)(=O)(c1ccc(C#CC(=O)c2cc(O)c(OC)cc2)cc1)C,"[1.13943, -0.597302, -0.597985, -0.106868, -0.078909, -0.116148, 0.137156, -0.038338, -0.179541, 0.463304, -0.460977, -0.04494, -0.241677, 0.22087, -0.476875, 0.18004, -0.172627, -0.137808, -0.228148, -0.095373, -0.113629, -0.07746, -0.529425, 0.127993, 0.130339, 0.135471, 0.403826, 0.102614, 0.1018, 0.115038, 0.127349, 0.107122, 0.126978, 0.12829, 0.188791, 0.179129, 0.178491]"
O=CN(CCN1CCCC1)C1CCc2cc(Cl)c(Cl)cc2C1,"[-0.543698, 0.359743, -0.164337, -0.066071, -0.061645, -0.2191, -0.02712, -0.142094, -0.14162, -0.02676, 0.128945, -0.182758, -0.155321, 0.070048, -0.199106, 0.087544, -0.111926, 0.086165, -0.112843, -0.194629, 0.079867, -0.221032, 0.056448, 0.079981, 0.075463, 0.054234, 0.070823, 0.054675, 0.068769, 0.072879, 0.066991, 0.067176, 0.071404, 0.070437, 0.051962, 0.071816, 0.085545, 0.093052, 0.091324, 0.092173, 0.131909, 0.132082, 0.101109, 0.097496]"
O=c1c(-c2nc(C3CC3)no2)c(O)[nH]c2ccccc12,"[-0.500774, 0.413365, -0.361605, 0.425202, -0.512484, 0.326564, -0.072788, -0.216911, -0.21219, -0.311503, -0.078242, 0.50871, -0.46612, -0.402307, 0.22295, -0.207417, -0.059704, -0.118984, -0.071705, -0.121827, 0.11103, 0.12005, 0.117206, 0.117539, 0.116794, 0.420859, 0.343057, 0.12779, 0.111671, 0.113354, 0.118421]"
O=C1C=C[C@]23c4c(cccc4)C=C[C@@H]2C[C@H](O)[C@H]1C3,"[-0.486324, 0.476353, -0.240821, -0.041196, 0.077703, 0.013906, 0.063205, -0.142253, -0.103689, -0.097053, -0.141916, -0.167252, -0.119247, 0.003928, -0.251486, 0.251294, -0.566204, -0.142128, -0.202079, 0.13145, 0.102944, 0.109934, 0.106062, 0.102971, 0.107782, 0.112514, 0.105946, 0.069707, 0.087217, 0.095803, 0.027418, 0.374075, 0.096874, 0.091412, 0.093149]"
Cc1cc(C)c(C2C(=O)OC3(CCCC3)C2=O)c(C)c1,"[-0.373645, 0.17478, -0.236227, 0.123354, -0.376701, -0.035741, -0.265426, 0.592864, -0.507747, -0.329707, 0.202375, -0.195197, -0.112828, -0.111452, -0.202635, 0.393381, -0.413368, 0.123686, -0.37531, -0.237973, 0.118739, 0.118702, 0.116338, 0.109609, 0.120577, 0.132188, 0.118465, 0.155794, 0.108769, 0.094254, 0.075991, 0.070844, 0.074697, 0.071466, 0.107178, 0.090474, 0.120735, 0.121366, 0.125768, 0.111563]"
s1c(N2C(=O)N(C)C(c3ccccc3)C2=O)nnc1C(C)(C)C,"[0.016025, 0.252813, -0.305552, 0.596412, -0.531201, -0.189975, -0.199754, -0.044675, 0.061457, -0.130833, -0.087397, -0.095533, -0.087828, -0.146405, 0.524923, -0.456039, -0.241973, -0.202393, 0.133083, 0.227567, -0.380168, -0.382835, -0.387459, 0.106565, 0.11522, 0.126336, 0.113183, 0.107259, 0.110172, 0.104975, 0.107682, 0.111679, 0.117382, 0.111673, 0.119057, 0.121658, 0.111224, 0.121041, 0.112347, 0.11649, 0.1238]"
ClC1(Cl)C(C(=O)NNC(=S)NCc2occc2)(C)C1,"[-0.12976, 0.221126, -0.117286, 0.018477, 0.508874, -0.510721, -0.314331, -0.269882, 0.391659, -0.522941, -0.335103, -0.040364, 0.178801, -0.161054, 0.026029, -0.203163, -0.241772, -0.355645, -0.324914, 0.288689, 0.287489, 0.301376, 0.099501, 0.098493, 0.115949, 0.143128, 0.157644, 0.128918, 0.12462, 0.128113, 0.149115, 0.158935]"
CCc1cc(C(=O)O)c(NC(=O)CN2C(C)CCCC2C)s1,"[-0.321755, -0.098162, 0.036161, -0.21275, -0.240503, 0.647639, -0.539147, -0.537646, 0.194211, -0.383165, 0.571118, -0.539972, -0.17334, -0.234954, 0.177812, -0.394327, -0.17776, -0.106776, -0.180302, 0.167297, -0.391968, 0.03748, 0.103999, 0.1008, 0.105112, 0.093893, 0.085019, 0.126326, 0.4101, 0.319296, 0.09483, 0.100278, 0.018692, 0.114121, 0.116897, 0.109474, 0.0692, 0.07875, 0.066395, 0.067728, 0.082482, 0.069818, 0.045832, 0.107528, 0.105158, 0.109081]"
[O-][N+](=O)c1ccc(/C(O)=C(\C#N)c2nnc3n2CCCCC3)cc1,"[-0.389095, 0.582894, -0.388316, 0.05786, -0.099183, -0.097833, 0.028641, 0.324113, -0.415589, -0.220204, 0.286482, -0.453694, 0.236972, -0.300024, -0.313267, 0.271747, -0.094637, -0.008335, -0.147048, -0.13459, -0.114323, -0.203594, -0.09371, -0.108704, 0.13791, 0.126755, 0.365966, 0.087948, 0.092107, 0.095352, 0.083463, 0.075288, 0.074559, 0.083962, 0.074092, 0.119935, 0.106906, 0.132016, 0.137178]"
Cc1cc2nnc(-c3ccc(C#N)cc3)n2c2nnnn12,"[-0.407856, 0.270111, -0.284797, 0.298884, -0.283827, -0.254534, 0.245941, 0.031857, -0.10247, -0.097034, 0.056959, 0.272638, -0.434501, -0.092183, -0.102677, -0.139007, 0.356675, -0.328904, -0.046802, -0.133372, 0.018624, 0.153654, 0.150883, 0.151772, 0.178123, 0.130542, 0.132978, 0.131128, 0.127196]"
CCC(CC)n1ncc2c1NC(=O)CC2c1ccnn1-c1ccccc1,"[-0.329151, -0.123453, 0.113608, -0.134931, -0.320598, 0.036388, -0.336021, -0.047239, -0.153181, 0.199514, -0.431241, 0.6098, -0.57042, -0.291599, 0.011852, 0.11009, -0.291578, -0.000568, -0.334071, 0.085943, 0.143851, -0.159004, -0.078953, -0.102632, -0.079926, -0.165371, 0.098652, 0.102684, 0.106879, 0.081117, 0.084769, 0.057388, 0.079859, 0.083041, 0.108174, 0.099946, 0.103914, 0.124119, 0.331108, 0.132219, 0.125913, 0.073854, 0.147531, 0.121086, 0.128372, 0.111791, 0.108104, 0.111008, 0.117367]"
O=C(O[C@@H]1C(=O)C=C[C@H]1O)c1c(O)ccc2c1cc(OC)cc2C,"[-0.50766, 0.630651, -0.288466, 0.0089, 0.437878, -0.445718, -0.230692, -0.079, 0.190273, -0.547111, -0.255377, 0.326111, -0.475476, -0.252473, -0.082087, -0.041144, 0.102023, -0.305233, 0.28256, -0.206406, -0.134584, -0.305883, 0.155007, -0.376936, 0.09661, 0.151313, 0.131365, 0.080963, 0.377086, 0.402561, 0.131639, 0.108141, 0.130139, 0.098323, 0.097404, 0.109758, 0.11866, 0.12376, 0.12147, 0.12165]"
On1c2c(-c3nc(N)ncc3)nccc2c2c1cccc2,"[-0.417581, 0.037719, 0.022827, 0.108671, 0.269921, -0.513885, 0.602783, -0.678852, -0.486555, 0.176218, -0.278532, -0.342445, 0.075648, -0.161509, 0.034412, -0.028088, 0.111633, -0.167841, -0.081609, -0.119687, -0.106121, 0.34069, 0.351369, 0.351293, 0.092591, 0.133065, 0.089099, 0.126801, 0.127539, 0.110621, 0.107125, 0.112679]"
O=C1N([C@@H]2[C@@H](c3ccccc3)C2)C(=O)[C@@H]2N1CCN(C(=O)C)C2,"[-0.535087, 0.579167, -0.243837, 0.094212, -0.095622, 0.092801, -0.151567, -0.099323, -0.107925, -0.095987, -0.15179, -0.285814, 0.491041, -0.479245, -0.028788, -0.265707, -0.022875, -0.042888, -0.188058, 0.571738, -0.575042, -0.475985, -0.052321, 0.091643, 0.108046, 0.108985, 0.104699, 0.100618, 0.101923, 0.111133, 0.127583, 0.133403, 0.105393, 0.094576, 0.079042, 0.090046, 0.074913, 0.146395, 0.15203, 0.148659, 0.107608, 0.082209]"
O=C(NNC(CC(=O)C1C(C)(C)CC=CC1C)C)N,"[-0.618726, 0.715575, -0.374203, -0.32084, 0.195861, -0.334059, 0.489805, -0.444379, -0.18428, 0.224528, -0.388586, -0.394743, -0.174333, -0.107759, -0.159727, 0.088936, -0.368772, -0.395638, -0.765259, 0.285715, 0.242338, 0.052182, 0.116522, 0.119851, 0.080804, 0.103355, 0.097244, 0.111416, 0.102482, 0.111472, 0.109695, 0.086148, 0.081894, 0.09008, 0.09454, 0.052316, 0.102444, 0.110987, 0.117644, 0.111758, 0.117348, 0.111748, 0.360006, 0.346612]"
Clc1cc(Nc2n[nH]c3ncnc(N)c23)ccc1,"[-0.139677, 0.180641, -0.280607, 0.251873, -0.404852, 0.304919, -0.344788, -0.176779, 0.349074, -0.494757, 0.289333, -0.519687, 0.494305, -0.632966, -0.314974, -0.220331, -0.039568, -0.205608, 0.147455, 0.306136, 0.325089, 0.07967, 0.338171, 0.352638, 0.115689, 0.112355, 0.127247]"
CC1(C)CCCCC1=CC(=O)N1CC[C@H](C(N)=O)c2ccccc21,"[-0.380018, 0.185275, -0.377462, -0.173553, -0.118198, -0.12383, -0.177661, 0.124591, -0.345551, 0.531312, -0.5599, -0.175089, -0.007372, -0.163733, -0.134265, 0.614529, -0.702782, -0.584574, 0.013834, -0.141601, -0.108573, -0.090695, -0.175165, 0.135333, 0.110306, 0.103319, 0.107268, 0.112104, 0.109105, 0.107826, 0.073925, 0.074871, 0.06644, 0.07063, 0.063478, 0.072975, 0.086262, 0.097282, 0.121186, 0.076871, 0.076245, 0.101593, 0.09149, 0.094088, 0.346231, 0.349948, 0.103725, 0.104774, 0.102884, 0.11032]"
O=C(C1OC(CCN2CCOCC2)CCC1O)N1CCCC1,"[-0.549134, 0.456064, -0.012545, -0.299197, 0.204692, -0.215324, -0.030503, -0.211064, -0.077048, 0.046257, -0.308269, 0.044531, -0.069012, -0.198697, -0.196132, 0.203527, -0.560149, -0.17994, -0.00432, -0.136615, -0.135134, -0.020801, 0.063393, 0.031703, 0.087352, 0.090497, 0.070977, 0.042607, 0.088666, 0.066252, 0.04413, 0.062392, 0.071864, 0.048967, 0.058018, 0.067341, 0.088657, 0.089438, 0.092053, 0.079048, 0.044643, 0.374881, 0.070307, 0.068207, 0.074123, 0.082945, 0.082623, 0.078647, 0.060671, 0.06841]"
Cc1occc1COC(=O)C(C)NC1=NS(=O)(=O)c2ccccc21,"[-0.412429, 0.251415, -0.170763, 0.010179, -0.247458, -0.113872, 0.069903, -0.283458, 0.563305, -0.510177, 0.080791, -0.378118, -0.370514, 0.409808, -0.598791, 1.170414, -0.562092, -0.560999, -0.116131, -0.072819, -0.072835, -0.077299, -0.093951, -0.032623, 0.141008, 0.138098, 0.130277, 0.115058, 0.147168, 0.093005, 0.081944, 0.101076, 0.133869, 0.12829, 0.126193, 0.303242, 0.129363, 0.114668, 0.115805, 0.11945]"
O=S(=O)(Nc1cnoc1)c1ccccc1Br,"[-0.547553, 1.174314, -0.562522, -0.508088, 0.137306, -0.069015, -0.212145, -0.023943, -0.084808, -0.144204, -0.072445, -0.081973, -0.047109, -0.132652, 0.109979, -0.08131, 0.338538, 0.156726, 0.161205, 0.114343, 0.117485, 0.120878, 0.136992]"
O=C(CC1=c2ccccc2=NC1)N1CCC2=Nc3ccc(F)cc3C2C1,"[-0.550024, 0.525535, -0.294225, 0.101136, -0.058127, -0.110279, -0.108159, -0.061402, -0.169407, 0.23509, -0.434983, -0.079948, -0.19521, -0.01984, -0.232288, 0.280725, -0.424679, 0.147664, -0.128795, -0.236241, 0.296505, -0.167842, -0.265874, 0.038399, -0.106534, -0.028945, 0.110046, 0.137314, 0.097398, 0.10889, 0.108453, 0.122024, 0.131466, 0.127595, 0.086042, 0.080451, 0.112777, 0.121837, 0.125639, 0.142491, 0.147329, 0.110715, 0.077583, 0.099704]"
O=c1[nH]c(N)nc2n(C3C(CO)(CO)C3)cnc12,"[-0.546214, 0.536422, -0.481725, 0.614586, -0.69157, -0.54862, 0.267543, -0.05401, 0.032195, 0.016726, 0.090407, -0.550012, 0.066609, -0.536753, -0.293962, 0.092073, -0.37506, -0.111662, 0.34957, 0.349611, 0.358957, 0.088085, 0.073818, 0.044929, 0.327613, 0.072616, 0.0548, 0.375309, 0.1258, 0.121914, 0.130003]"
O=C1O[C@@H]2[C@@H]3[C@H](C(=C)[C@@H](O)C[C@H]2[C@@H]1C)CC(=O)[C@H]3C,"[-0.523602, 0.592866, -0.309918, 0.150709, -0.086739, -0.026397, 0.060322, -0.370792, 0.219541, -0.562022, -0.234644, -0.059126, -0.092389, -0.338971, -0.300397, 0.501324, -0.491077, -0.079477, -0.335571, 0.054943, 0.066628, 0.077345, 0.136651, 0.142235, 0.035662, 0.372023, 0.093988, 0.093982, 0.073558, 0.109409, 0.114194, 0.115073, 0.115891, 0.125284, 0.12397, 0.10101, 0.113084, 0.111954, 0.109474]"
CCS(=O)(=O)c1cccnc1Br,"[-0.311204, -0.252827, 1.094889, -0.584268, -0.599729, -0.169271, -0.027811, -0.13646, 0.130182, -0.328153, 0.255801, -0.084007, 0.108407, 0.125602, 0.126027, 0.138502, 0.161689, 0.118922, 0.132186, 0.101523]"
CC(C)(C)c1cnc(S(N)(=O)=O)c(OC2CC2)c1,"[-0.389474, 0.230334, -0.385064, -0.383341, 0.06361, 0.026287, -0.287615, -0.078716, 1.238536, -0.822076, -0.592007, -0.602603, 0.248189, -0.215027, 0.15905, -0.271908, -0.255848, -0.232175, 0.113283, 0.112876, 0.119113, 0.116628, 0.108672, 0.113213, 0.116045, 0.108635, 0.112623, 0.089685, 0.355424, 0.372133, 0.074527, 0.132194, 0.124449, 0.136801, 0.120174, 0.123372]"
CCC(CNC(=O)NC(C)CO)Cc1cccc(Br)c1,"[-0.319862, -0.106735, 0.012556, 0.017007, -0.470482, 0.667536, -0.617947, -0.51528, 0.180319, -0.391841, 0.062613, -0.554648, -0.208187, 0.130883, -0.157688, -0.068826, -0.162256, 0.125684, -0.146401, -0.205126, 0.097472, 0.096188, 0.09497, 0.065575, 0.07113, 0.054486, 0.071641, 0.053946, 0.29193, 0.295096, 0.061068, 0.109665, 0.113688, 0.117451, 0.041633, 0.067544, 0.372968, 0.088269, 0.095619, 0.109293, 0.110712, 0.12393, 0.124408]"
O=S1(=O)NC(CSc2nccs2)=Nc2ccccc21,"[-0.57192, 1.223099, -0.573113, -0.522145, 0.453406, -0.240366, 0.00096, 0.110919, -0.342428, 0.047502, -0.230646, 0.101281, -0.520049, 0.260451, -0.159246, -0.059186, -0.103712, -0.067674, -0.205724, 0.317781, 0.164004, 0.146773, 0.121085, 0.16977, 0.129137, 0.113381, 0.117625, 0.119033]"
Cc1nnc(NC(=O)c2nn(-c3ccc(F)cc3)cc2O)[nH]1,"[-0.425122, 0.374415, -0.343768, -0.346896, 0.459198, -0.452943, 0.546132, -0.505326, -0.090379, -0.262109, 0.181229, 0.120135, -0.120181, -0.206628, 0.293615, -0.162903, -0.213333, -0.140051, -0.260824, 0.218835, -0.458236, -0.425473, 0.136874, 0.153134, 0.136529, 0.314061, 0.129445, 0.149676, 0.147089, 0.123002, 0.159086, 0.418098, 0.353615]"
COC(=O)C(C)(C)Sc1nc2c(cc1C#N)CCCC2,"[-0.128194, -0.236424, 0.551515, -0.498297, 0.128707, -0.386383, -0.385719, -0.109458, 0.192351, -0.353847, 0.241049, 0.012158, -0.098486, -0.044863, 0.281884, -0.437472, -0.156607, -0.127218, -0.118782, -0.198864, 0.105709, 0.107647, 0.114361, 0.120107, 0.126625, 0.120086, 0.126157, 0.123982, 0.11687, 0.13151, 0.088455, 0.086849, 0.076118, 0.074809, 0.076251, 0.074167, 0.101738, 0.101506]"
CC(C)NC(=O)c1cc([N+](=O)[O-])ccc1N=C1CN(C)CCN1C,"[-0.392649, 0.261183, -0.390023, -0.438918, 0.542692, -0.56232, -0.12327, -0.100442, 0.027508, 0.584203, -0.406456, -0.414662, -0.091703, -0.175929, 0.254268, -0.477604, 0.336379, -0.134473, -0.156864, -0.226079, -0.057258, -0.058098, -0.098056, -0.221113, 0.118059, 0.11651, 0.109145, 0.060722, 0.119754, 0.104771, 0.114112, 0.254944, 0.131908, 0.13079, 0.13041, 0.103707, 0.08097, 0.082142, 0.105112, 0.10769, 0.093234, 0.054881, 0.090591, 0.077823, 0.108849, 0.111879, 0.11168]"
COc1cc(C(=O)O)cc(-c2c(C)nn(C)c2C)c1O,"[-0.12354, -0.213985, 0.126553, -0.219774, -0.081866, 0.646543, -0.577073, -0.54536, -0.144783, 0.010051, -0.172253, 0.204552, -0.374151, -0.422694, 0.155027, -0.238221, 0.123349, -0.373345, 0.190662, -0.438158, 0.102827, 0.10058, 0.110887, 0.123794, 0.41921, 0.116494, 0.126488, 0.119257, 0.117103, 0.133248, 0.110771, 0.113411, 0.133436, 0.125686, 0.123242, 0.392031]"
Nc1c(Br)noc1-c1cccc(Cl)c1,"[-0.61088, 0.115135, 0.080733, -0.020906, -0.243956, -0.039919, 0.051963, 0.065265, -0.143765, -0.059516, -0.162377, 0.167386, -0.134871, -0.192779, 0.320393, 0.316868, 0.114014, 0.112103, 0.128342, 0.136766]"
CCc1c(C(=O)O)sc2nnc(C(C)(C)C)n12,"[-0.314544, -0.160459, 0.240443, -0.256656, 0.665596, -0.538585, -0.539822, 0.095393, 0.188167, -0.30824, -0.255269, 0.212439, 0.207249, -0.386712, -0.375695, -0.387946, -0.107863, 0.10498, 0.112934, 0.116346, 0.097292, 0.118228, 0.429808, 0.123041, 0.109534, 0.120809, 0.112469, 0.116089, 0.111877, 0.122253, 0.119887, 0.106958]"
ClCCc1c(=O)n2c3c([nH]c2c(C#N)c1C)cccc3,"[-0.212141, -0.02564, -0.154954, -0.168859, 0.477376, -0.517518, -0.162568, 0.112856, 0.156395, -0.335153, 0.317751, -0.218559, 0.295811, -0.476848, 0.165699, -0.371956, -0.185768, -0.08809, -0.103393, -0.15365, 0.09813, 0.107801, 0.101602, 0.092216, 0.344077, 0.133739, 0.133292, 0.141838, 0.135535, 0.112654, 0.111132, 0.137192]"
Brc1c2c(ccc1)C1=NCCCN1S2,"[-0.10033, 0.06789, -0.031516, -0.0248, -0.090418, -0.084818, -0.118605, 0.303786, -0.480413, 0.035487, -0.174386, -0.00632, -0.196852, 0.030401, 0.116478, 0.121732, 0.134784, 0.069383, 0.069725, 0.101109, 0.087556, 0.075605, 0.094521]"
Cn1c(=O)c2c(N3CCc4ccccc4C3)ccnc2n(C)c1=O,"[-0.203635, -0.188207, 0.497806, -0.509389, -0.283404, 0.251014, -0.160247, -0.029877, -0.196153, 0.066162, -0.153929, -0.105222, -0.1051, -0.149621, 0.023951, -0.070997, -0.282508, 0.148961, -0.42103, 0.332052, -0.142867, -0.208864, 0.56855, -0.565267, 0.117627, 0.124644, 0.113669, 0.092122, 0.079919, 0.100602, 0.088853, 0.108105, 0.103522, 0.101019, 0.108911, 0.094378, 0.087479, 0.123517, 0.091021, 0.128153, 0.112085, 0.112197]"
Clc1sc(S(=O)(=O)NC(=NCC)N2N=C[C@H](CC)C2)cc1,"[-0.039148, 0.066893, 0.13724, -0.22028, 1.210297, -0.547424, -0.550546, -0.595719, 0.45472, -0.439357, 0.087252, -0.346305, -0.094408, -0.259588, 0.022759, -0.008336, -0.10175, -0.323599, -0.075531, -0.05353, -0.182434, 0.324953, 0.043923, 0.058348, 0.107888, 0.100161, 0.106937, 0.115441, 0.077317, 0.069179, 0.074338, 0.102251, 0.10425, 0.100905, 0.089326, 0.080359, 0.144433, 0.158783]"
Cc1ccccc1-c1nnn(CC(=O)C(C)(C)C)n1,"[-0.378948, 0.147481, -0.1665, -0.079402, -0.112847, -0.109754, -0.042453, 0.261527, -0.265367, -0.12131, 0.266485, -0.198179, 0.435323, -0.425392, 0.157113, -0.384614, -0.377757, -0.377313, -0.342956, 0.120452, 0.12206, 0.119887, 0.112349, 0.10276, 0.109763, 0.112157, 0.122967, 0.152005, 0.126574, 0.117102, 0.102476, 0.118616, 0.111107, 0.126725, 0.11317, 0.11124, 0.113453]"
CN1CC(n2cnc(-c3ccccc3)c2-c2ccccn2)CC1C(=O)O,"[-0.235879, -0.169491, -0.093189, 0.111659, -0.035263, 0.102031, -0.438444, 0.087142, 0.060451, -0.131138, -0.094429, -0.1068, -0.098648, -0.133562, -0.033827, 0.199321, -0.166886, -0.038764, -0.156415, 0.090004, -0.344214, -0.212737, -0.017024, 0.657678, -0.538737, -0.550108, 0.078951, 0.106946, 0.099952, 0.092362, 0.071522, 0.069418, 0.106997, 0.109378, 0.102026, 0.100968, 0.104276, 0.102954, 0.118153, 0.115149, 0.115397, 0.083129, 0.10743, 0.102959, 0.074831, 0.424471]"
Cc1noc(C)c1COc1cccn2c(CN)cnc12,"[-0.379767, 0.246142, -0.305977, -0.090335, 0.262185, -0.405988, -0.218957, 0.07574, -0.227791, 0.172657, -0.227568, -0.130729, -0.046707, 0.017816, 0.017261, 0.020603, -0.687604, -0.066513, -0.416678, 0.178193, 0.135184, 0.127533, 0.135276, 0.142982, 0.138226, 0.151597, 0.091601, 0.071848, 0.125147, 0.124736, 0.116736, 0.071009, 0.089491, 0.27737, 0.290804, 0.124478]"
CC(=O)Nc1c(C)c(O)c(NC(C)=O)c(C)c1O,"[-0.47458, 0.638692, -0.611505, -0.424822, 0.061464, -0.042646, -0.358691, 0.158116, -0.470492, 0.062676, -0.417362, 0.639954, -0.473557, -0.612231, -0.043393, -0.359256, 0.157106, -0.478176, 0.156958, 0.154589, 0.134749, 0.320887, 0.118423, 0.119592, 0.133768, 0.386277, 0.311643, 0.157005, 0.133857, 0.154532, 0.118748, 0.133669, 0.118548, 0.395458]"
Cc1cc(CC(=O)CNC(=O)OC(C)(C)C)on1,"[-0.383143, 0.281236, -0.367954, 0.272564, -0.331343, 0.509124, -0.445935, -0.102437, -0.458965, 0.728651, -0.623345, -0.359943, 0.45457, -0.421943, -0.439274, -0.440967, -0.090996, -0.301867, 0.135877, 0.13664, 0.137451, 0.173689, 0.154498, 0.144681, 0.109115, 0.109714, 0.307235, 0.121303, 0.119224, 0.119721, 0.121973, 0.128464, 0.125048, 0.122271, 0.126068, 0.128992]"
CCc1cnn2c(=O)c(C3CCCCC3)c(O)[nH]c12,"[-0.324384, -0.078263, -0.119119, -0.038231, -0.309829, -0.014538, 0.475221, -0.506007, -0.316513, 0.056467, -0.159952, -0.122791, -0.12411, -0.124394, -0.164528, 0.455246, -0.465574, -0.412202, 0.213205, 0.105416, 0.09678, 0.100385, 0.070294, 0.087579, 0.12798, 0.066297, 0.069618, 0.068663, 0.062027, 0.067046, 0.064652, 0.061451, 0.067489, 0.063561, 0.072941, 0.069597, 0.41503, 0.343492]"
O=C1N2[C@@H]3[C@@H](CC4=Nc5c(cccc5)[C@H]4[C@@H]3CC2)CCC1,"[-0.58809, 0.526057, -0.217124, 0.074412, 0.003377, -0.242927, 0.287516, -0.438887, 0.173124, -0.006996, -0.136771, -0.113933, -0.099808, -0.171621, -0.107959, -0.006023, -0.186329, -0.009842, -0.169121, -0.102621, -0.262068, 0.04469, 0.060806, 0.108143, 0.109799, 0.108082, 0.102593, 0.105374, 0.119924, 0.108899, 0.068398, 0.084557, 0.09696, 0.073044, 0.068335, 0.079869, 0.086214, 0.077778, 0.076102, 0.113663, 0.102399]"
COc1c(C)cc(C)cc1-c1c(CN)csc1C,"[-0.125976, -0.208493, 0.138678, 0.065173, -0.357513, -0.223347, 0.142377, -0.372091, -0.20739, -0.023959, -0.055527, 0.036732, 0.050214, -0.655285, -0.260955, 0.02017, 0.045587, -0.349567, 0.092901, 0.07758, 0.080941, 0.113574, 0.116266, 0.114938, 0.110375, 0.114514, 0.113801, 0.114717, 0.110043, 0.039786, 0.061182, 0.275071, 0.277554, 0.15117, 0.126805, 0.125916, 0.124039]"
CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2CC(=O)Oc1ccccc1,"[-0.389375, 0.161944, -0.375211, -0.076485, -0.164987, -0.169963, 0.01989, -0.364185, 0.427305, -0.455645, -0.112363, -0.301049, 0.644072, -0.516864, -0.290517, 0.2679, -0.210886, -0.073528, -0.123535, -0.076892, -0.206438, 0.109333, 0.114763, 0.118327, 0.115734, 0.108794, 0.110329, 0.07725, 0.083251, 0.078835, 0.08646, 0.093301, 0.11362, 0.112695, 0.113216, 0.099383, 0.140051, 0.121316, 0.13564, 0.109381, 0.105768, 0.107258, 0.132107]"
CCCNC1CC(C)(C)Cc2nc(CN(C)C)sc21,"[-0.322911, -0.111104, 0.01837, -0.463393, 0.147731, -0.229131, 0.234263, -0.384284, -0.388965, -0.23189, 0.183092, -0.392074, 0.183339, -0.099572, -0.121259, -0.224408, -0.232165, -0.028298, -0.110261, 0.098089, 0.097769, 0.098123, 0.06628, 0.068628, 0.059454, 0.063468, 0.231674, 0.035773, 0.085681, 0.086247, 0.10904, 0.104878, 0.108863, 0.106947, 0.107676, 0.107373, 0.097813, 0.102464, 0.100135, 0.08818, 0.097823, 0.07778, 0.098005, 0.09904, 0.101222, 0.074494]"
COc1ccc(-c2noc(O)c2Br)cc1,"[-0.132358, -0.211973, 0.269816, -0.213429, -0.091367, 0.008681, 0.157849, -0.268194, -0.131315, 0.428037, -0.453541, -0.229402, -0.033404, -0.089872, -0.234564, 0.098261, 0.09793, 0.110697, 0.132694, 0.115834, 0.437169, 0.109196, 0.123254]"
O=C(O)c1cc2c(c(S(=O)(=O)N3CCOCC3)c1)CCCC2,"[-0.554471, 0.647039, -0.557684, -0.063171, -0.121517, 0.072457, 0.101815, -0.157649, 1.106638, -0.554952, -0.557871, -0.315021, -0.052994, 0.046484, -0.304858, 0.044079, -0.057494, -0.086007, -0.18759, -0.111782, -0.117318, -0.166316, 0.43235, 0.118949, 0.077613, 0.080068, 0.084617, 0.052871, 0.055988, 0.075007, 0.07789, 0.107349, 0.125861, 0.096364, 0.101979, 0.074729, 0.066156, 0.071065, 0.069013, 0.087208, 0.093108]"
CC(C)(C)n1c(SCC(=O)O)nc2ccccc2c1=O,"[-0.418955, 0.381723, -0.425114, -0.413768, -0.236348, 0.317963, -0.001401, -0.315334, 0.687862, -0.540322, -0.533778, -0.475879, 0.243386, -0.176244, -0.058032, -0.113185, -0.074042, -0.144877, 0.504551, -0.48176, 0.124164, 0.129078, 0.121637, 0.11097, 0.12447, 0.132389, 0.115159, 0.132079, 0.126549, 0.155826, 0.164079, 0.36846, 0.126332, 0.112567, 0.11324, 0.116553]"
Cc1cc2nc(-c3ccncc3)n(C(C)(C)C(=O)O)c2cc1C,"[-0.360847, 0.088662, -0.220713, 0.146219, -0.482582, 0.274856, 0.071484, -0.175145, 0.104148, -0.345619, 0.103452, -0.166088, -0.145521, 0.19881, -0.402118, -0.400126, 0.606856, -0.530573, -0.521485, 0.082599, -0.245931, 0.104331, -0.363148, 0.112226, 0.117974, 0.112209, 0.123951, 0.129793, 0.087261, 0.088546, 0.133642, 0.127033, 0.131699, 0.140815, 0.131223, 0.127342, 0.129635, 0.432494, 0.104921, 0.117926, 0.115099, 0.114691]"
N#CC1C(=O)Nc2ncnn2C12CCN(Cc1ccccc1)CC2,"[-0.412364, 0.311511, -0.22009, 0.56811, -0.50159, -0.428613, 0.413821, -0.499681, 0.157771, -0.306338, -0.031201, 0.223425, -0.222847, -0.017167, -0.210454, -0.078745, 0.085619, -0.155445, -0.093618, -0.110488, -0.099007, -0.1407, -0.018643, -0.241753, 0.164783, 0.364154, 0.125432, 0.111639, 0.11759, 0.07494, 0.04802, 0.056896, 0.080817, 0.104305, 0.102529, 0.102356, 0.104142, 0.103753, 0.087289, 0.055399, 0.115009, 0.109434]"
Brc1ccc(-c2occ(Cn3c(C=O)ncc3)n2)cc1,"[-0.130399, 0.120507, -0.137825, -0.079184, -0.009727, 0.344784, -0.168626, -0.032722, 0.11998, -0.077584, 0.031681, 0.137107, 0.266842, -0.412886, -0.399097, -0.020866, -0.079936, -0.453595, -0.0907, -0.135234, 0.130241, 0.118824, 0.141467, 0.115414, 0.118135, 0.06863, 0.122658, 0.140038, 0.121999, 0.130073]"
O=c1cc(-c2ccco2)oc2ccc(O)c(CN3CCOCC3)c12,"[-0.483384, 0.449751, -0.368375, 0.232277, 0.112199, -0.195029, -0.197403, 0.053546, -0.135391, -0.180616, 0.220748, -0.183851, -0.201887, 0.249617, -0.485765, -0.006428, -0.065844, -0.196495, -0.074355, 0.047881, -0.314169, 0.044293, -0.076796, -0.162719, 0.162643, 0.157537, 0.148797, 0.119899, 0.140407, 0.131178, 0.396949, 0.063542, 0.090845, 0.059716, 0.076558, 0.046476, 0.070564, 0.063595, 0.046588, 0.08361, 0.059289]"
O=c1[nH]c2cc3c(cc2n1CC(F)(F)F)OCCO3,"[-0.586666, 0.60779, -0.431188, 0.156626, -0.289294, 0.133683, 0.131665, -0.270107, 0.072079, -0.161713, -0.222575, 0.763413, -0.241573, -0.251897, -0.249885, -0.241045, 0.016421, 0.016369, -0.243029, 0.351699, 0.154047, 0.148029, 0.145833, 0.151269, 0.094463, 0.074392, 0.07668, 0.094512]"
O=c1n(C)cc([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])C2)c(=O)[nH]1,"[-0.588842, 0.634503, -0.094123, -0.221979, 0.04214, -0.220832, 0.212341, -0.325759, 0.11746, 0.041773, -0.5356, 0.104334, -0.312354, 0.389903, -0.266381, -0.247264, 0.550504, -0.541212, -0.489399, 0.116435, 0.135096, 0.119569, 0.116217, 0.056899, 0.051907, 0.064537, 0.062741, 0.375971, 0.071736, 0.110633, 0.114188, 0.354856]"
CC(CN)c1cnc2ccc(Br)cn12,"[-0.357365, 0.006886, 0.042287, -0.688146, 0.037708, -0.064209, -0.464286, 0.27409, -0.159418, -0.131908, 0.05474, -0.111616, -0.058917, 0.018676, 0.114627, 0.113929, 0.104484, 0.079438, 0.065883, 0.035085, 0.279736, 0.285705, 0.131603, 0.146318, 0.129478, 0.115191]"
[O-][N+](=O)c1c(N=Cc2cc3c(cc2)OCO3)cccc1,"[-0.387047, 0.593596, -0.40095, -0.038907, 0.207776, -0.341022, 0.149312, 0.026587, -0.228706, 0.157001, 0.174608, -0.198192, -0.10478, -0.247468, 0.222587, -0.253878, -0.179134, -0.050713, -0.116125, -0.110753, 0.083487, 0.141827, 0.142858, 0.109685, 0.077976, 0.078394, 0.131374, 0.11396, 0.117257, 0.129392]"
O=C(O)c1ncc(Cc2ccc(Br)cc2)o1,"[-0.522324, 0.594587, -0.523498, 0.204213, -0.338022, -0.10667, 0.243299, -0.240879, 0.107405, -0.124827, -0.133022, 0.110538, -0.141811, -0.134499, -0.132789, -0.179668, 0.43078, 0.149465, 0.121861, 0.129226, 0.117067, 0.126017, 0.126439, 0.11711]"
NC1(C(=O)O)C2CCCC1CN(Cc1ccccc1)C2,"[-0.678149, 0.119289, 0.602685, -0.556216, -0.545344, -0.037657, -0.151978, -0.117184, -0.155571, -0.034391, -0.050348, -0.163976, -0.079395, 0.086166, -0.158074, -0.094343, -0.116672, -0.098143, -0.131967, -0.046132, 0.292152, 0.300473, 0.421952, 0.069169, 0.077704, 0.066148, 0.055232, 0.061679, 0.074285, 0.07359, 0.066894, 0.065519, 0.039265, 0.079498, 0.053686, 0.105075, 0.09763, 0.10186, 0.101636, 0.101027, 0.039349, 0.063579]"
Cc1ccc(S(=O)(=O)N2C(=O)C(C)C2c2ccccc2)cc1,"[-0.387751, 0.198285, -0.147478, -0.061279, -0.138614, 1.158368, -0.560738, -0.573152, -0.391866, 0.533303, -0.493353, -0.075953, -0.335857, 0.074155, 0.051712, -0.123759, -0.08869, -0.096269, -0.090914, -0.14003, -0.058307, -0.145001, 0.130591, 0.124202, 0.124112, 0.119653, 0.116586, 0.109703, 0.110564, 0.11616, 0.122523, 0.071801, 0.100793, 0.102273, 0.10104, 0.100146, 0.103692, 0.118865, 0.12048]"
CCCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2CCN(C)C1,"[-0.328906, -0.076533, -0.124913, -0.121042, -0.125763, -0.170351, 0.164718, -0.371817, 0.307753, -0.478325, -0.208241, 0.258782, -0.34149, -0.288442, 0.365126, -0.432875, -0.424789, -0.107116, 0.053781, -0.17625, -0.034262, -0.207616, -0.227034, -0.049323, 0.098908, 0.096769, 0.098468, 0.059959, 0.056465, 0.066203, 0.057601, 0.064408, 0.067831, 0.066727, 0.071425, 0.085442, 0.083638, 0.133539, 0.406497, 0.131135, 0.121703, 0.128332, 0.127595, 0.129916, 0.126368, 0.123519, 0.093788, 0.084029, 0.064693, 0.068938, 0.079268, 0.102919, 0.097807, 0.070009, 0.081031]"
C1=C(N2CCCC2)C(=[N+]2CCCC2)C(N2CCCC2)=C1,"[-0.116308, 0.037839, -0.192271, -0.028583, -0.137656, -0.144856, -0.021541, 0.155271, 0.13254, -0.051524, -0.139364, -0.138918, -0.051855, 0.05667, -0.169309, -0.028402, -0.13793, -0.142357, -0.024347, -0.163844, 0.146939, 0.07789, 0.061607, 0.074832, 0.085647, 0.08313, 0.073869, 0.065099, 0.07499, 0.106011, 0.101455, 0.101289, 0.091164, 0.101071, 0.089431, 0.108011, 0.102616, 0.062609, 0.079899, 0.077849, 0.087257, 0.075535, 0.084569, 0.069451, 0.07988, 0.144649]"
OC1(CN2CCCC2)COCCN(c2ncnc3ccsc23)C1,"[-0.542355, 0.263505, -0.136955, -0.193082, -0.030709, -0.142546, -0.141266, -0.028816, -0.032981, -0.286846, 0.042918, -0.067861, -0.163762, 0.368373, -0.444157, 0.257738, -0.449333, 0.243453, -0.187395, -0.149106, 0.069074, -0.170071, -0.10299, 0.356681, 0.068674, 0.081196, 0.055633, 0.070072, 0.073119, 0.06956, 0.070563, 0.072159, 0.070283, 0.054358, 0.06521, 0.069477, 0.066658, 0.066695, 0.082673, 0.081636, 0.073916, 0.142958, 0.155437, 0.102596, 0.075616]"
Clc1n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c2c1Cl,"[-0.01908, 0.096168, -0.162668, 0.231097, -0.339362, 0.15101, 0.058083, -0.540434, 0.116067, -0.562693, 0.109089, -0.54676, 0.324405, -0.471352, 0.274117, -0.514507, 0.481627, -0.642046, -0.239171, -0.010233, -0.063582, 0.071045, 0.06119, 0.052146, 0.052304, 0.374944, 0.063822, 0.394343, 0.068908, 0.380177, 0.076641, 0.347772, 0.326934]"
P(O)(O)C1=CC2=CCc3c(OC)cccc3C2(C)CC1,"[0.460053, -0.586281, -0.59603, -0.133582, -0.139288, 0.044024, -0.136808, -0.134809, -0.041507, 0.210863, -0.196257, -0.126072, -0.249943, -0.068074, -0.170486, 0.032135, 0.128249, -0.370427, -0.174446, -0.110116, 0.380727, 0.389915, 0.096884, 0.092343, 0.089528, 0.08823, 0.087613, 0.101797, 0.087676, 0.10448, 0.094632, 0.089412, 0.109037, 0.114503, 0.107371, 0.078707, 0.07418, 0.086827, 0.084939]"
COC(=O)C1C(=O)c2sccc2S(=O)(=O)N1C,"[-0.124849, -0.246658, 0.577359, -0.495911, -0.122718, 0.427699, -0.430075, -0.122655, 0.218712, -0.140093, -0.095906, -0.104849, 1.13037, -0.542588, -0.566976, -0.288201, -0.208916, 0.107936, 0.116779, 0.113292, 0.117257, 0.171548, 0.150137, 0.105528, 0.125089, 0.128688]"
[O-][N+](=O)c1cc2c([nH]cc2C(=O)C(=O)NC(C)(C)C)cc1,"[-0.396622, 0.587465, -0.40546, 0.03488, -0.135697, 0.012523, 0.177445, -0.268562, 0.058195, -0.156864, 0.317136, -0.429465, 0.446083, -0.516106, -0.435909, 0.408071, -0.41588, -0.41992, -0.419146, -0.171419, -0.121427, 0.135812, 0.342069, 0.132677, 0.29855, 0.119482, 0.12667, 0.119121, 0.120275, 0.119427, 0.115205, 0.115092, 0.118696, 0.120086, 0.137673, 0.129844]"
Clc1ccc(S(=O)(=O)NC(c2n[nH]c(CC)c2CC)C)cc1,"[-0.126594, 0.171843, -0.1453, -0.060009, -0.114694, 1.169421, -0.576153, -0.591794, -0.574688, 0.194055, 0.076783, -0.327644, -0.162311, 0.125853, -0.124529, -0.317184, -0.125843, -0.07477, -0.328137, -0.392995, -0.053102, -0.149841, 0.136242, 0.132212, 0.317468, 0.062969, 0.307143, 0.0899, 0.087183, 0.102042, 0.102357, 0.103334, 0.070106, 0.075015, 0.101946, 0.106173, 0.102309, 0.117699, 0.120658, 0.118257, 0.114022, 0.140598]"
COC(=O)[C@H](c1ccccc1OC)[C@@]1(C)CCCCN1,"[-0.12648, -0.260955, 0.600906, -0.522129, -0.21737, -0.007919, -0.11926, -0.138062, -0.078456, -0.244977, 0.210945, -0.195987, -0.127639, 0.296025, -0.40699, -0.213343, -0.110398, -0.159257, 0.021784, -0.477483, 0.102168, 0.102382, 0.108358, 0.093565, 0.112832, 0.102709, 0.10374, 0.11626, 0.096018, 0.105876, 0.096836, 0.114658, 0.112019, 0.120137, 0.07872, 0.080204, 0.067264, 0.066178, 0.069697, 0.068499, 0.061326, 0.059864, 0.237737]"
Cc1ccc(C)n1CCNCCn1c(C)ccc1C,"[-0.386674, 0.158731, -0.294976, -0.295252, 0.153494, -0.383366, -0.067506, -0.045598, -0.011881, -0.42276, -0.01249, -0.038381, -0.084809, 0.164033, -0.38483, -0.293273, -0.295291, 0.158214, -0.387922, 0.114027, 0.114085, 0.135273, 0.124709, 0.125631, 0.113231, 0.135666, 0.1078, 0.0778, 0.084761, 0.078394, 0.051393, 0.234355, 0.071171, 0.049552, 0.091371, 0.083887, 0.109464, 0.115465, 0.134704, 0.129002, 0.12938, 0.135866, 0.107958, 0.115592]"
COc1ccc2occ(C(O)c3ccccc3)c2c1,"[-0.128518, -0.220269, 0.245087, -0.235435, -0.163681, 0.174005, -0.175483, 0.024107, -0.124472, 0.221897, -0.557367, 0.04387, -0.139828, -0.095814, -0.115379, -0.093177, -0.149554, -0.01618, -0.250854, 0.094383, 0.107949, 0.094121, 0.120258, 0.135344, 0.124057, 0.048599, 0.376797, 0.111996, 0.102006, 0.102662, 0.103314, 0.104582, 0.130979]"
S1SC(CCC#CCOC2OCCCC2)CC1=O,"[-0.098276, -0.113638, 0.045573, -0.151839, -0.077754, -0.095109, -0.163227, 0.117206, -0.344612, 0.355967, -0.345945, 0.086224, -0.164975, -0.108742, -0.228451, -0.279616, 0.450218, -0.418571, 0.081427, 0.091004, 0.100114, 0.106205, 0.10613, 0.079176, 0.071447, 0.021902, 0.064762, 0.041245, 0.073216, 0.073424, 0.07379, 0.070044, 0.092991, 0.09713, 0.147229, 0.144333]"
CN(C)S(=O)(=O)c1cc(Cl)sc1CO,"[-0.213441, -0.223956, -0.213106, 1.130491, -0.570828, -0.587106, -0.149566, -0.190779, 0.063415, -0.044432, 0.082921, 0.010744, 0.087421, -0.530947, 0.105615, 0.121327, 0.099853, 0.119443, 0.116421, 0.097841, 0.150124, 0.099972, 0.068338, 0.370236]"
Cc1cccc(CS(=O)(=O)N(C)C2CCN(C)C2=O)c1,"[-0.377738, 0.165918, -0.163449, -0.084167, -0.160072, 0.121684, -0.354635, 1.14516, -0.567207, -0.565271, -0.298118, -0.205647, 0.025923, -0.2017, -0.024427, -0.101543, -0.213847, 0.455468, -0.550134, -0.210233, 0.12007, 0.118817, 0.11928, 0.110942, 0.104466, 0.11464, 0.156345, 0.146024, 0.108641, 0.100046, 0.111649, 0.077313, 0.103305, 0.091969, 0.066567, 0.073964, 0.10479, 0.117028, 0.102846, 0.115333]"
Cn1c(=O)cc(Sc2ccccc2)n(Cc2ccccc2)c1=O,"[-0.203737, -0.175394, 0.537503, -0.545471, -0.393711, 0.205344, -0.077751, 0.066732, -0.132227, -0.083174, -0.088508, -0.082576, -0.13015, -0.159344, -0.0687, 0.079649, -0.148984, -0.092719, -0.099418, -0.091033, -0.143839, 0.568379, -0.561163, 0.11569, 0.125355, 0.120102, 0.165605, 0.118352, 0.111806, 0.105904, 0.1119, 0.115707, 0.085356, 0.116844, 0.104692, 0.105481, 0.101614, 0.104991, 0.110897]"
O=C1NC(C2=Cc3ccccc3OC2)Nc2ncccc21,"[-0.57641, 0.559009, -0.482064, 0.287822, -0.042417, -0.149423, -0.023003, -0.118963, -0.138581, -0.067185, -0.228517, 0.231972, -0.236937, 0.044216, -0.443768, 0.391741, -0.441857, 0.135037, -0.207851, -0.012834, -0.208681, 0.323575, 0.02723, 0.127958, 0.111069, 0.103489, 0.104041, 0.132531, 0.067537, 0.084284, 0.317089, 0.089328, 0.121607, 0.118957]"
CS(=O)c1sc(Cl)c2c1C(=O)CC(C)(C)C2,"[-0.462428, 0.651585, -0.618427, -0.125619, 0.140679, -0.017125, -0.038053, 0.039225, -0.120236, 0.482804, -0.491403, -0.31285, 0.247215, -0.387297, -0.391498, -0.211701, 0.162643, 0.161414, 0.168687, 0.122441, 0.126438, 0.114885, 0.111005, 0.115383, 0.114005, 0.108207, 0.113833, 0.094393, 0.101798]"
CC1=CC(N2CC34C=CC(O3)C(C(=O)O)C4C2=O)CC(C)(C)C1,"[-0.379463, 0.165205, -0.267708, 0.149, -0.205295, -0.101114, 0.268803, -0.175042, -0.176602, 0.181902, -0.345326, -0.18536, 0.676567, -0.555729, -0.548912, -0.194545, 0.50168, -0.549386, -0.243952, 0.235348, -0.384526, -0.388823, -0.226638, 0.114153, 0.114392, 0.116029, 0.108794, 0.05918, 0.092559, 0.102638, 0.142201, 0.133987, 0.087684, 0.127701, 0.42427, 0.122386, 0.091717, 0.086297, 0.108425, 0.104676, 0.112464, 0.109335, 0.105883, 0.105482, 0.090232, 0.089432]"
Clc1c(CSCc2sc(N)nn2)cccc1,"[-0.117689, 0.096404, 0.051863, -0.182645, -0.118452, -0.204519, 0.16765, -0.058694, 0.367918, -0.64012, -0.350334, -0.213478, -0.131385, -0.097025, -0.082059, -0.158141, 0.135088, 0.106097, 0.126002, 0.117777, 0.359418, 0.364115, 0.114736, 0.109076, 0.112875, 0.125522]"
S1(=O)(C)=NC(NCc2ccccc2)=Nc2c1cc(OC)c(OC)c2,"[1.09413, -0.574511, -0.502877, -0.669284, 0.566621, -0.393132, -0.006075, 0.071493, -0.144843, -0.092841, -0.109441, -0.095768, -0.148249, -0.585389, 0.293219, -0.258504, -0.171444, 0.116229, -0.228405, -0.138655, 0.198379, -0.182159, -0.130062, -0.301753, 0.188425, 0.180405, 0.181977, 0.293387, 0.071762, 0.07625, 0.111005, 0.104846, 0.104578, 0.104955, 0.109208, 0.131468, 0.090565, 0.108106, 0.095335, 0.102076, 0.095599, 0.095801, 0.147573]"
CC(C)C(C)OC(=O)c1cnc(C2CCCO2)s1,"[-0.358741, 0.057682, -0.358919, 0.226248, -0.403793, -0.311916, 0.591089, -0.536803, -0.189616, 0.063769, -0.364339, 0.136076, 0.166597, -0.174261, -0.151388, 0.077271, -0.317178, 0.091328, 0.102607, 0.103061, 0.107301, 0.056716, 0.107382, 0.104172, 0.104575, 0.045877, 0.12257, 0.124992, 0.123517, 0.122293, 0.073263, 0.093125, 0.093786, 0.081996, 0.086436, 0.063045, 0.040179]"
S(=O)(=O)(c1c(C)[nH]c(=O)c(NCc2oc3c(n2)cccc3)c1)C,"[1.159757, -0.604171, -0.60856, -0.266012, 0.322586, -0.420178, -0.356221, 0.478636, -0.555704, 0.071025, -0.343688, -0.092247, 0.400979, -0.223525, 0.179524, 0.129255, -0.464645, -0.147869, -0.114829, -0.090211, -0.194847, -0.157827, -0.52783, 0.135693, 0.155937, 0.14138, 0.338196, 0.270336, 0.115679, 0.100633, 0.126504, 0.10956, 0.10971, 0.140005, 0.13819, 0.17595, 0.179014, 0.189818]"
Cn1ccnc1C1CCCN(Cc2nc(C(F)(F)F)no2)C1,"[-0.220499, 0.028726, -0.159414, -0.057957, -0.451466, 0.237245, -0.072668, -0.144644, -0.156047, -0.033141, -0.191589, -0.136154, 0.416522, -0.439766, 0.119585, 0.747599, -0.230073, -0.230878, -0.231186, -0.194984, -0.06177, -0.05677, 0.109371, 0.109907, 0.129157, 0.12759, 0.115469, 0.071292, 0.086067, 0.072218, 0.071977, 0.08648, 0.073514, 0.071484, 0.126332, 0.107563, 0.079024, 0.081883]"
Cc1cc(C#N)nn1Cc1ccccc1Br,"[-0.385849, 0.190705, -0.318072, 0.122988, 0.279736, -0.437071, -0.330024, 0.125139, -0.080135, 0.02986, -0.131469, -0.090002, -0.079934, -0.132425, 0.056792, -0.092542, 0.126847, 0.14684, 0.134617, 0.169983, 0.122379, 0.107655, 0.115736, 0.108714, 0.115944, 0.123587]"
O=C1NC(=O)C2(CCN(Cc3ccccc3)CC2)C1c1ccccc1,"[-0.518993, 0.575771, -0.482334, 0.541144, -0.515065, 0.024654, -0.183965, -0.016438, -0.218976, -0.072571, 0.087705, -0.137456, -0.098033, -0.109358, -0.090968, -0.148161, -0.027961, -0.19214, -0.203316, 0.098424, -0.148148, -0.084781, -0.097526, -0.085648, -0.140136, 0.359062, 0.091107, 0.095716, 0.050325, 0.057313, 0.04963, 0.07497, 0.105135, 0.10175, 0.098429, 0.097801, 0.097008, 0.077625, 0.061362, 0.083183, 0.096792, 0.120894, 0.104298, 0.104614, 0.103394, 0.104051, 0.109817]"
Cc1ccc2c(cnn2C(=O)CCCC(=O)NCC2CCCO2)c1,"[-0.377304, 0.148123, -0.133999, -0.179252, 0.106959, -0.016241, -0.00785, -0.258848, -0.027274, 0.538888, -0.481866, -0.270063, -0.087576, -0.270848, 0.573567, -0.583019, -0.425189, -0.043648, 0.179756, -0.1912, -0.152514, 0.073233, -0.328242, -0.180788, 0.120393, 0.119565, 0.119011, 0.116016, 0.115122, 0.132968, 0.123786, 0.126223, 0.077148, 0.088121, 0.110428, 0.108262, 0.286292, 0.09262, 0.072258, 0.042128, 0.083165, 0.085445, 0.077223, 0.080504, 0.039962, 0.056159, 0.122399]"
Cc1n[nH]c2c1c(OCCN)nc1ccc(Cl)cc21,"[-0.385479, 0.253783, -0.323032, -0.142493, 0.149087, -0.245983, 0.425641, -0.238401, 0.024025, 0.030294, -0.676215, -0.489044, 0.213944, -0.143608, -0.147555, 0.147208, -0.144571, -0.189318, -0.041471, 0.130939, 0.131487, 0.132273, 0.314012, 0.072247, 0.063884, 0.064412, 0.069834, 0.280687, 0.278405, 0.128, 0.127786, 0.129224]"
COc1ncccc1N(C)S(=O)(=O)Cc1ccc(F)cc1F,"[-0.125397, -0.213458, 0.336265, -0.416446, 0.101662, -0.174508, -0.096506, 0.037378, -0.283441, -0.202205, 1.149817, -0.559416, -0.565129, -0.335259, -0.030043, -0.070055, -0.25247, 0.335591, -0.156733, -0.364507, 0.285197, -0.144529, 0.108314, 0.100234, 0.101077, 0.092655, 0.121292, 0.130874, 0.121465, 0.096058, 0.117546, 0.148694, 0.155489, 0.124075, 0.148348, 0.178072]"
O=c1n2c(nc(C)c2)[nH]c2[n+](COCCO)cn(C)c12,"[-0.477087, 0.487978, -0.132536, 0.429142, -0.513385, 0.273941, -0.382531, -0.181431, -0.351829, 0.270891, -0.086419, 0.139514, -0.277691, 0.009187, 0.087358, -0.547795, 0.084837, 0.148345, -0.244785, -0.163623, 0.133705, 0.135248, 0.13872, 0.154468, 0.361398, 0.110447, 0.099722, 0.081005, 0.060997, 0.06577, 0.078092, 0.382548, 0.178407, 0.147463, 0.154281, 0.145648]"
Cc1ccc2c(c1F)C(CNC(CO)(CO)CO)NCC2,"[-0.354392, 0.035593, -0.148132, -0.180064, 0.086103, -0.114471, 0.184451, -0.14786, 0.126712, -0.045971, -0.450446, 0.122998, 0.059623, -0.543058, 0.045861, -0.564444, 0.052214, -0.505886, -0.467641, 0.024724, -0.182974, 0.118013, 0.118628, 0.120808, 0.109787, 0.108485, 0.062895, 0.066584, 0.048197, 0.246525, 0.072397, 0.050083, 0.338221, 0.040752, 0.068416, 0.349728, 0.065048, 0.064975, 0.378462, 0.256762, 0.068902, 0.034728, 0.089834, 0.088828]"
S=C(SCC(O)c1ccc([N+]([O-])=O)cc1)N1CCCCC1,"[-0.490248, 0.190333, -0.079404, -0.219376, 0.222621, -0.548639, 0.066468, -0.130652, -0.107099, 0.043979, 0.576318, -0.396589, -0.389062, -0.110883, -0.083464, -0.038764, -0.017256, -0.147626, -0.122146, -0.143503, -0.032167, 0.128454, 0.114035, 0.043136, 0.381236, 0.116732, 0.129218, 0.134411, 0.120382, 0.077959, 0.084431, 0.08139, 0.092455, 0.073804, 0.068887, 0.092695, 0.065942, 0.069739, 0.082253]"
CCN(CC)c1ccc2c(C)c(C3CCCCO3)c(=O)oc2c1,"[-0.355369, 0.022748, -0.144128, 0.024288, -0.353527, 0.227072, -0.234831, -0.082856, -0.128225, 0.182551, -0.378497, -0.230005, 0.198598, -0.206061, -0.113386, -0.173594, 0.06211, -0.303273, 0.556814, -0.554609, -0.254884, 0.276298, -0.347488, 0.113961, 0.111125, 0.107632, 0.067754, 0.074684, 0.074353, 0.066012, 0.107686, 0.111529, 0.108455, 0.112062, 0.109241, 0.123585, 0.122078, 0.133516, 0.039701, 0.086693, 0.091961, 0.071545, 0.068904, 0.078419, 0.079395, 0.044926, 0.063464, 0.141575]"
Cc1nn(C)c2ncc(C(=O)NC3Cc4ccccc4C3)c(Cl)c12,"[-0.391243, 0.237936, -0.348219, 0.13373, -0.243679, 0.242433, -0.383236, 0.116471, -0.182119, 0.540923, -0.555442, -0.452517, 0.19558, -0.226076, 0.060008, -0.156388, -0.111261, -0.109902, -0.155647, 0.061648, -0.223445, 0.157647, -0.059241, -0.194356, 0.128777, 0.127853, 0.136875, 0.122497, 0.131839, 0.124549, 0.106332, 0.292621, 0.066516, 0.098984, 0.100462, 0.107562, 0.102577, 0.099903, 0.109771, 0.089553, 0.099723]"
O=c1ccn(CCc2ccccn2)c(O)c1CC=Cc1ccccc1,"[-0.569905, 0.414692, -0.31596, 0.03157, -0.085574, -0.012336, -0.225797, 0.273099, -0.201643, -0.031208, -0.165656, 0.092288, -0.374264, 0.360607, -0.471428, -0.239247, -0.120039, -0.097703, -0.157161, 0.102894, -0.147896, -0.096807, -0.110868, -0.090584, -0.148305, 0.138601, 0.120472, 0.081048, 0.090073, 0.10605, 0.103775, 0.126011, 0.108264, 0.119923, 0.085924, 0.379911, 0.111281, 0.086093, 0.101611, 0.107368, 0.105537, 0.104465, 0.1025, 0.101912, 0.106414]"
COCC(C)NC(=O)Cn1c(C(F)(F)F)ccc(C(N)=O)c1=O,"[-0.137055, -0.247769, 0.003313, 0.185844, -0.398765, -0.44812, 0.555511, -0.560937, -0.185835, -0.060428, 0.017898, 0.731358, -0.228211, -0.245575, -0.218598, -0.191352, 0.02406, -0.204224, 0.611065, -0.696532, -0.600161, 0.47907, -0.528377, 0.101807, 0.081601, 0.080976, 0.057507, 0.061104, 0.060376, 0.1202, 0.117923, 0.119653, 0.309385, 0.131717, 0.129124, 0.146792, 0.133982, 0.335271, 0.356398]"
O=c1cc(CNC2COC3(CCCC3)C2)[nH]c2ccc(F)cc12,"[-0.553541, 0.429779, -0.3902, 0.260087, -0.061202, -0.444665, 0.145589, 0.011369, -0.339363, 0.324939, -0.209872, -0.111312, -0.114749, -0.220461, -0.271339, -0.330255, 0.197542, -0.168149, -0.194026, 0.284661, -0.165114, -0.224207, -0.084352, 0.14579, 0.074165, 0.09909, 0.248422, 0.026862, 0.065981, 0.053208, 0.075918, 0.087165, 0.06399, 0.059958, 0.064238, 0.067344, 0.092332, 0.076546, 0.091648, 0.097167, 0.318298, 0.12749, 0.143897, 0.149332]"
Clc1cc2c(cc1)=NC(=O)C=2NN1C(=O)C(Cl)C1c1occc1,"[-0.137424, 0.153955, -0.186433, 0.009879, 0.206189, -0.151569, -0.162637, -0.418588, 0.578694, -0.371507, -0.193712, -0.057348, -0.100046, 0.456309, -0.448923, -0.061444, -0.109081, 0.013784, 0.14178, -0.170524, 0.04769, -0.187473, -0.22098, 0.136139, 0.131831, 0.125858, 0.311707, 0.141432, 0.113855, 0.115708, 0.141992, 0.150888]"
CCC(CC#N)NC(=O)Nc1cnn(-c2cccc(Cl)c2)c1C,"[-0.327363, -0.135309, 0.189091, -0.232199, 0.34553, -0.481369, -0.51448, 0.677325, -0.572597, -0.448988, 0.074971, -0.090711, -0.311503, 0.077672, 0.182163, -0.18667, -0.054088, -0.175052, 0.173363, -0.12781, -0.232472, 0.06681, -0.372765, 0.105433, 0.102908, 0.107185, 0.083082, 0.074832, 0.073015, 0.139977, 0.13473, 0.305518, 0.312373, 0.135848, 0.123596, 0.114819, 0.130458, 0.144099, 0.132483, 0.125399, 0.130698]"
COC(=O)C(C)Sc1nnc2c3ccccc3ncn12,"[-0.127557, -0.243268, 0.590945, -0.515017, -0.057582, -0.3516, -0.059223, 0.192468, -0.270476, -0.292693, 0.242609, -0.045862, -0.100896, -0.085528, -0.08126, -0.151339, 0.200435, -0.384128, 0.221783, -0.098584, 0.114405, 0.108701, 0.107697, 0.122667, 0.123737, 0.129032, 0.127736, 0.118734, 0.114868, 0.113183, 0.125537, 0.110478]"
O=C1O[C@H]2[C@]3(C)C(=O)C[C@@H](O)[C@@]3(O)[C@@H](C)CC[C@H]2C1=C,"[-0.523991, 0.564965, -0.291921, 0.143833, -0.040233, -0.364919, 0.479914, -0.45415, -0.350458, 0.186055, -0.521913, 0.218507, -0.578612, 0.007262, -0.366494, -0.14809, -0.141342, -0.070968, -0.030725, -0.276311, 0.058922, 0.120356, 0.123695, 0.120467, 0.136435, 0.133529, 0.033026, 0.372583, 0.389209, 0.061842, 0.103628, 0.098351, 0.112074, 0.078297, 0.077584, 0.074067, 0.082472, 0.085121, 0.149976, 0.147958]"
CC[C@@H](C#N)OC(=O)C=C(C)c1ccc(F)cc1F,"[-0.329136, -0.133183, 0.171047, 0.265067, -0.423602, -0.313642, 0.627682, -0.522244, -0.358557, 0.247158, -0.397531, -0.108031, -0.07042, -0.250461, 0.331262, -0.155567, -0.36053, 0.294827, -0.139571, 0.114802, 0.108636, 0.10786, 0.095855, 0.101268, 0.095035, 0.144111, 0.124955, 0.142203, 0.141981, 0.121491, 0.147413, 0.179823]"
COc1cccc(O)c1-c1nc(C2CCOC2)no1,"[-0.126544, -0.193273, 0.272833, -0.285493, -0.011112, -0.300448, 0.344603, -0.478571, -0.26148, 0.423265, -0.490748, 0.317714, -0.057789, -0.177583, 0.07281, -0.30688, 0.044842, -0.287269, -0.096098, 0.099679, 0.112832, 0.100951, 0.124812, 0.112311, 0.133118, 0.406393, 0.09606, 0.090514, 0.091157, 0.043526, 0.061712, 0.072852, 0.051303]"
CCOC(=O)Cc1n[nH]c(-c2ccccc2)cc1=O,"[-0.367814, 0.121924, -0.301139, 0.638726, -0.53855, -0.342552, 0.130914, -0.2119, -0.148013, 0.207174, 0.019484, -0.133916, -0.085017, -0.091244, -0.091029, -0.122314, -0.324424, 0.377044, -0.528332, 0.117611, 0.114517, 0.115899, 0.065638, 0.06392, 0.147653, 0.146319, 0.306441, 0.117121, 0.107715, 0.109023, 0.111866, 0.113276, 0.15398]"
Cc1c(CN)c2cc(Br)ccc2n1C,"[-0.383887, 0.146342, -0.164532, 0.069044, -0.696796, -0.016269, -0.182969, 0.096207, -0.165823, -0.158118, -0.17353, 0.09514, -0.029944, -0.215994, 0.127662, 0.126229, 0.136125, 0.068067, 0.060769, 0.277893, 0.280226, 0.123382, 0.119204, 0.120707, 0.103283, 0.118202, 0.11938]"
CC(C)(C)Cc1noc2ncc(C(=O)N3CCOC4CCCC34)cc12,"[-0.388993, 0.275983, -0.39002, -0.390549, -0.239978, 0.206799, -0.232596, -0.102786, 0.344096, -0.373234, 0.102343, -0.09247, 0.471434, -0.539871, -0.196029, -0.073748, 0.044635, -0.32741, 0.160321, -0.189768, -0.115824, -0.179468, 0.06756, -0.054046, -0.124518, 0.103234, 0.115354, 0.103788, 0.107109, 0.11178, 0.111225, 0.111065, 0.112503, 0.107144, 0.108669, 0.110997, 0.105079, 0.093522, 0.075649, 0.061128, 0.077566, 0.041209, 0.089613, 0.083501, 0.073035, 0.070592, 0.084722, 0.088515, 0.066433, 0.124702]"
COc1cc(N2CCC3(CC2)CC(OC)C3)ncn1,"[-0.126316, -0.218785, 0.464821, -0.447803, 0.37663, -0.147874, -0.014059, -0.201713, 0.177481, -0.206478, -0.005482, -0.274482, 0.219662, -0.281258, -0.136109, -0.287463, -0.481924, 0.290317, -0.519649, 0.098864, 0.098462, 0.106326, 0.147178, 0.078766, 0.062594, 0.083252, 0.08968, 0.084027, 0.097469, 0.072029, 0.06579, 0.089689, 0.100582, 0.025642, 0.078996, 0.099746, 0.077763, 0.098689, 0.090025, 0.074912]"
CC1=C[C@@H]2c3cccc4[nH]c([S@](C)=O)c(c34)C[C@@H]2N(C)C1,"[-0.369866, 0.113027, -0.213662, -0.041532, 0.065614, -0.194302, -0.098336, -0.213355, 0.183449, -0.315202, -0.026446, 0.584646, -0.473697, -0.618625, -0.039303, -0.096613, -0.191576, 0.097763, -0.201603, -0.230145, -0.071255, 0.111189, 0.115309, 0.11257, 0.099278, 0.066788, 0.107072, 0.097541, 0.122257, 0.368645, 0.16285, 0.171903, 0.163617, 0.089757, 0.086427, 0.051044, 0.075758, 0.096486, 0.100949, 0.064684, 0.086895]"
[O-][N+](=O)c1c(-c2c(=O)n(C)c(=O)n(C)c2OC)ccc([N+]([O-])=O)c1,"[-0.370519, 0.580231, -0.364659, 0.01406, 0.119859, -0.36597, 0.504668, -0.529176, -0.19089, -0.202606, 0.586863, -0.553197, -0.178343, -0.202463, 0.378342, -0.170193, -0.123299, -0.100066, -0.08012, 0.063333, 0.585092, -0.380367, -0.382918, -0.131199, 0.116507, 0.122177, 0.123577, 0.121532, 0.134578, 0.117086, 0.112287, 0.098834, 0.120089, 0.136491, 0.141008, 0.149369]"
CCCC(CCC)N1CCC2(CC1)N=C(C1CC1)NC2=O,"[-0.329633, -0.070715, -0.18612, 0.113755, -0.186855, -0.078063, -0.326875, -0.252657, -0.026822, -0.20108, 0.165064, -0.195559, -0.017894, -0.525002, 0.398921, -0.105923, -0.205329, -0.20614, -0.469986, 0.518233, -0.510548, 0.098526, 0.100637, 0.09517, 0.063455, 0.059331, 0.069775, 0.073465, 0.025063, 0.075393, 0.078023, 0.063296, 0.066698, 0.095082, 0.097954, 0.099347, 0.073435, 0.062746, 0.080235, 0.098595, 0.095296, 0.09936, 0.062739, 0.051929, 0.107263, 0.11718, 0.119587, 0.11956, 0.118411, 0.331674]"
COC(=O)NC1N=c2ccc(Sc3ccccc3)cc2=N1,"[-0.120213, -0.287683, 0.720415, -0.599097, -0.496905, 0.379554, -0.431589, 0.218575, -0.131775, -0.08581, 0.091827, -0.06104, 0.055903, -0.128376, -0.082629, -0.088662, -0.083384, -0.127624, -0.222815, 0.222597, -0.447575, 0.102822, 0.103255, 0.109545, 0.332331, 0.101901, 0.131922, 0.115979, 0.115599, 0.111927, 0.109028, 0.113172, 0.1176, 0.141227]"
CNC(=O)C1CCCN1Cc1sc2ccccc2c1Cl,"[-0.165473, -0.383506, 0.511032, -0.592121, -0.002026, -0.144588, -0.128477, -0.033196, -0.189929, -0.057596, -0.03722, 0.008181, 0.022505, -0.133467, -0.094165, -0.1012, -0.119948, 0.000498, 0.025476, -0.078132, 0.079955, 0.092265, 0.114456, 0.308337, 0.039018, 0.078644, 0.085654, 0.0786, 0.078992, 0.038935, 0.067024, 0.094695, 0.092932, 0.120357, 0.108841, 0.108986, 0.105661]"
O=C1O[C@H]2[C@]3(C)C(=O)CC[C@]3(O)[C@@H](C)CC[C@@H]2C1=C,"[-0.515826, 0.567338, -0.298779, 0.148254, -0.05519, -0.356173, 0.476663, -0.457986, -0.255388, -0.214478, 0.270373, -0.551989, -0.02314, -0.367102, -0.148722, -0.147199, -0.06443, -0.029896, -0.275137, 0.054765, 0.116189, 0.111014, 0.124926, 0.123258, 0.120659, 0.093804, 0.08645, 0.374728, 0.0564, 0.119324, 0.104916, 0.106328, 0.079655, 0.077795, 0.081792, 0.076194, 0.093301, 0.148282, 0.149028]"
CCC1COC(C)CN1c1c(F)cc(N)cc1F,"[-0.324973, -0.132419, 0.080871, 0.008692, -0.315338, 0.235281, -0.400311, -0.10674, -0.19944, -0.115322, 0.273401, -0.144857, -0.394205, 0.362739, -0.653175, -0.395451, 0.26249, -0.139716, 0.09484, 0.100293, 0.097998, 0.075207, 0.073352, 0.05094, 0.07732, 0.048717, 0.027389, 0.115939, 0.117331, 0.112311, 0.089144, 0.060224, 0.150146, 0.329185, 0.326124, 0.152013]"
COC=C1C[C@@H]2c3c(cc(OC)c(O)c31)CCN2C,"[-0.141881, -0.169327, -0.009907, -0.028255, -0.196365, 0.116421, -0.06135, 0.070616, -0.298709, 0.123697, -0.219014, -0.120251, 0.157779, -0.463823, -0.077894, -0.180562, -0.01694, -0.211836, -0.225814, 0.106745, 0.093566, 0.092405, 0.089205, 0.096632, 0.088084, 0.030709, 0.11936, 0.106864, 0.097322, 0.095754, 0.38738, 0.087897, 0.093826, 0.058855, 0.038793, 0.102068, 0.072649, 0.095299]"
[O-][N+](=O)c1cc2c(cc1)CC(=O)C(C(=O)OCC)=C2,"[-0.390731, 0.584245, -0.38854, 0.047763, -0.137249, 0.04074, 0.133141, -0.136878, -0.095793, -0.308574, 0.484818, -0.465467, -0.184982, 0.598455, -0.522648, -0.292056, 0.120464, -0.364835, -0.044528, 0.134993, 0.131623, 0.135356, 0.143614, 0.157955, 0.067895, 0.071047, 0.117106, 0.118297, 0.114549, 0.130223]"
CC(C)(OC(C(=O)O)(c1ccccc1)c1ccccc1)C(=O)O,"[-0.418683, 0.271965, -0.426844, -0.314989, 0.104785, 0.594973, -0.530501, -0.507215, 0.029416, -0.115072, -0.097418, -0.100193, -0.091486, -0.132871, 0.025589, -0.135895, -0.094543, -0.10067, -0.096435, -0.107797, 0.619007, -0.528814, -0.539684, 0.12465, 0.134178, 0.126494, 0.129116, 0.143111, 0.125127, 0.422292, 0.113075, 0.105631, 0.101513, 0.103514, 0.108633, 0.116232, 0.103825, 0.103634, 0.10611, 0.106901, 0.419342]"
CC(/C=C/C(=O)c1ccc(N)cc1)CC(C)C(=O)O,"[-0.355865, 0.075438, -0.070598, -0.238607, 0.442706, -0.510803, -0.094266, -0.060503, -0.238088, 0.328823, -0.663357, -0.242727, -0.072265, -0.177619, -0.078229, -0.342455, 0.653925, -0.5336, -0.56344, 0.11563, 0.102912, 0.109795, 0.051865, 0.093858, 0.131266, 0.107997, 0.123822, 0.337152, 0.336616, 0.122231, 0.096667, 0.088164, 0.083552, 0.073201, 0.118432, 0.120959, 0.111181, 0.416229]"
COc1c(C(C)=O)c(O)c(SC)c2occc12,"[-0.129171, -0.171792, 0.242955, -0.299558, 0.569099, -0.472621, -0.48692, 0.300774, -0.456852, -0.226055, -0.052278, -0.352368, 0.220058, -0.162606, 0.036914, -0.232134, -0.143102, 0.107816, 0.104999, 0.113591, 0.152133, 0.139589, 0.143387, 0.374416, 0.13664, 0.132822, 0.148772, 0.123293, 0.1382]"
Cc1cc(C)nc(N(C)C(=O)NS(=O)(=O)c2ccccc2F)n1,"[-0.412722, 0.382872, -0.364583, 0.389437, -0.408494, -0.49923, 0.49664, -0.27215, -0.198465, 0.69744, -0.544623, -0.592349, 1.230553, -0.565194, -0.573944, -0.25166, -0.041379, -0.10996, -0.01634, -0.221025, 0.331202, -0.143458, -0.511954, 0.139671, 0.129469, 0.138825, 0.144275, 0.138608, 0.119944, 0.13699, 0.105623, 0.116367, 0.125313, 0.364692, 0.127578, 0.12803, 0.126646, 0.157357]"
O=C(O)[C@H](Cc1ccccc1)NCC(=NO)c1ccccn1,"[-0.566848, 0.631658, -0.537317, 0.0256, -0.204922, 0.109496, -0.160748, -0.100135, -0.112907, -0.09333, -0.139514, -0.396772, -0.054516, 0.132297, -0.196796, -0.381211, 0.206819, -0.165424, -0.025828, -0.141873, 0.101647, -0.363313, 0.424927, 0.091113, 0.105717, 0.093177, 0.106347, 0.101927, 0.099155, 0.087054, 0.081935, 0.256725, 0.098685, 0.06613, 0.383525, 0.126669, 0.109697, 0.116722, 0.084435]"
CC(C)(C)OC(=O)C1CCN(c2ccccn2)C(N)C1,"[-0.434631, 0.451439, -0.439982, -0.424603, -0.343235, 0.608458, -0.539291, -0.099046, -0.170902, -0.015369, -0.252944, 0.340198, -0.242765, -0.028248, -0.199394, 0.093219, -0.378561, 0.313143, -0.735949, -0.243458, 0.121055, 0.126338, 0.126599, 0.127067, 0.12358, 0.123996, 0.121884, 0.120766, 0.121638, 0.084333, 0.081891, 0.093081, 0.063304, 0.076322, 0.126169, 0.111164, 0.115388, 0.083789, 0.043613, 0.29356, 0.278599, 0.08779, 0.089994]"
CC12CN(C3CCCC3)CC1NC(=O)c1ccccc1C2=O,"[-0.366515, 0.005083, -0.071933, -0.237152, 0.120883, -0.175617, -0.114248, -0.111327, -0.177609, -0.089392, 0.108301, -0.450955, 0.5294, -0.564454, -0.042546, -0.099836, -0.071986, -0.081461, -0.092135, -0.057792, 0.404697, -0.450191, 0.11502, 0.123853, 0.127786, 0.076809, 0.072742, 0.023743, 0.072898, 0.081122, 0.061534, 0.064946, 0.063933, 0.060965, 0.077692, 0.068172, 0.07246, 0.09173, 0.052025, 0.315191, 0.119851, 0.115084, 0.112967, 0.116263]"
O=C(Nc1nccn1Cc1ccccc1)c1c[nH]nn1,"[-0.489306, 0.548453, -0.463929, 0.404468, -0.450302, -0.039472, -0.135941, -0.071455, -0.059947, 0.068225, -0.141755, -0.086398, -0.100442, -0.089587, -0.150383, -0.031543, -0.048511, -0.107189, -0.091412, -0.207537, 0.291884, 0.122027, 0.130646, 0.096939, 0.100565, 0.102023, 0.105573, 0.105712, 0.10616, 0.10845, 0.147703, 0.32628]"
O=C(OC)C1(COCc2ccccc2)C2OC2CCC1,"[-0.529781, 0.573728, -0.22718, -0.130849, -0.049064, 0.010332, -0.254109, 0.023621, 0.073256, -0.142424, -0.097268, -0.113254, -0.093634, -0.16075, 0.065878, -0.316767, 0.109216, -0.168896, -0.125396, -0.164449, 0.102895, 0.106567, 0.111356, 0.059344, 0.066432, 0.064282, 0.064427, 0.100179, 0.104105, 0.101066, 0.102444, 0.108173, 0.075648, 0.069134, 0.084769, 0.085572, 0.075813, 0.070083, 0.087279, 0.07822]"
O1OC[C@H]2O[C@H]2[C@H]1C[C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3,"[-0.175846, -0.171276, -0.013319, 0.066376, -0.309361, 0.024703, 0.132602, -0.24041, 0.15523, -0.209672, 0.045494, -0.193157, 0.049315, -0.215851, -0.189444, 0.042324, -0.211915, -0.19342, 0.104765, 0.082707, 0.083727, 0.091067, 0.048246, 0.093911, 0.097386, 0.078672, 0.073608, 0.045025, 0.069811, 0.070251, 0.043097, 0.071652, 0.077656, 0.069054, 0.069299, 0.044911, 0.075494, 0.07723, 0.069183, 0.070879]"
NC1C(=O)Nc2cc(Sc3cccs3)ccc21,"[-0.684889, 0.07041, 0.535658, -0.538096, -0.412416, 0.205499, -0.233624, 0.090759, -0.089633, -0.024367, -0.152509, -0.110107, -0.190899, 0.073327, -0.15863, -0.100443, -0.046407, 0.301049, 0.28964, 0.068424, 0.332547, 0.131015, 0.130942, 0.127723, 0.153635, 0.113752, 0.11764]"
CCN(Cn1c(-c2ccccn2)csc1=O)C(C)C(C)C,"[-0.351676, 0.024596, -0.237474, 0.074673, -0.15262, 0.112888, 0.199211, -0.161618, -0.02165, -0.143392, 0.10149, -0.364458, -0.285404, -0.006277, 0.430021, -0.513754, 0.138719, -0.380326, 0.061626, -0.361596, -0.366254, 0.102303, 0.102657, 0.100247, 0.057316, 0.063103, 0.076135, 0.075044, 0.123611, 0.113023, 0.119107, 0.089166, 0.173474, 0.029648, 0.11811, 0.115502, 0.111524, 0.032384, 0.098988, 0.101917, 0.097586, 0.101079, 0.099378, 0.101972]"
Clc1cc(C#Cc2n(C)c3c(=O)n(C)c(=O)n(C)c3c2)ccc1,"[-0.131378, 0.160857, -0.192026, 0.146343, -0.089397, -0.153486, 0.184172, 0.064538, -0.223355, -0.136184, 0.46091, -0.538272, -0.18479, -0.201997, 0.559142, -0.578135, -0.107853, -0.206016, 0.120627, -0.336116, -0.133728, -0.066426, -0.152362, 0.137804, 0.122414, 0.122269, 0.122299, 0.125009, 0.114315, 0.113674, 0.130562, 0.113445, 0.112866, 0.155088, 0.11808, 0.11727, 0.129836]"
CNc1c(NS(C)(=O)=O)cncc1OC1CC1,"[-0.175853, -0.36858, 0.0391, 0.154072, -0.531461, 1.27797, -0.538052, -0.579244, -0.593527, -0.044255, -0.302269, -0.078789, 0.142447, -0.2307, 0.163278, -0.266639, -0.269056, 0.101515, 0.099145, 0.081885, 0.263346, 0.309584, 0.19101, 0.197149, 0.191083, 0.09441, 0.096019, 0.070677, 0.119678, 0.131824, 0.129096, 0.125136]"
Cc1ncsc1CCS(=O)(=O)c1ncc(C(C)C)n1C1CC1,"[-0.382019, 0.218517, -0.363789, 0.009232, 0.013018, -0.061108, -0.118608, -0.293594, 1.080919, -0.577267, -0.590124, 0.042646, -0.358501, -0.103919, 0.095348, 0.077297, -0.358129, -0.362483, -0.026207, 0.075545, -0.245645, -0.242843, 0.126409, 0.116859, 0.131332, 0.137711, 0.103518, 0.105825, 0.157678, 0.144539, 0.129426, 0.061937, 0.111598, 0.10733, 0.109604, 0.103535, 0.111762, 0.111262, 0.085875, 0.127458, 0.12284, 0.128991, 0.136219]"
O=C(O/C(=C1/[C@]2(C)[C@](C)(OC1)C=CC(=O)C2)C)C,"[-0.543485, 0.690138, -0.315838, 0.244256, -0.135704, 0.117982, -0.376949, 0.269616, -0.421482, -0.32275, 0.044414, -0.074526, -0.242216, 0.515277, -0.489002, -0.313493, -0.409205, -0.509187, 0.11938, 0.115295, 0.119485, 0.123342, 0.131481, 0.125925, 0.062986, 0.08242, 0.119686, 0.139598, 0.115486, 0.127277, 0.141675, 0.134469, 0.128687, 0.149771, 0.168122, 0.167066]"
Cc1cc(C)c(-c2c(N3CCCc4ccccc43)c(=O)c2=O)cc1C,"[-0.368095, 0.105859, -0.226548, 0.107953, -0.372402, 0.022269, -0.09759, 0.046367, -0.053031, -0.015866, -0.142382, -0.165294, 0.036058, -0.154938, -0.107849, -0.093009, -0.163636, 0.117077, 0.275975, -0.374207, 0.284816, -0.441227, -0.204907, 0.096554, -0.365921, 0.116258, 0.118278, 0.118019, 0.110677, 0.122355, 0.108958, 0.125469, 0.07627, 0.076879, 0.083329, 0.096614, 0.092689, 0.09661, 0.112109, 0.105641, 0.110262, 0.119068, 0.112732, 0.117851, 0.118861, 0.115047]"
O1CCN(C2=C(C#N)CC/C2=C/c2ccccc2)CC1,"[-0.303766, 0.053805, -0.069119, -0.116856, 0.12633, -0.117232, 0.275008, -0.500915, -0.133151, -0.163143, 0.037078, -0.189057, 0.105659, -0.147663, -0.096955, -0.105578, -0.090527, -0.135223, -0.072282, 0.047833, 0.051847, 0.078599, 0.09658, 0.082243, 0.089814, 0.084772, 0.092946, 0.093625, 0.113709, 0.109829, 0.104726, 0.103679, 0.105161, 0.104669, 0.091463, 0.061955, 0.053176, 0.076964]"
N#CC(CCC(=O)O)(c1ccccc1)c1ccccc1,"[-0.443378, 0.280906, 0.042498, -0.16119, -0.284573, 0.713966, -0.558351, -0.565743, 0.057036, -0.131473, -0.084698, -0.104172, -0.082359, -0.145654, 0.051104, -0.133718, -0.082506, -0.09959, -0.086262, -0.139187, 0.101645, 0.099188, 0.133398, 0.126712, 0.421562, 0.107964, 0.10639, 0.106409, 0.107435, 0.109196, 0.108802, 0.106386, 0.106188, 0.106002, 0.110066]"
CC(=N[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2)Nc1ccccc1C,"[-0.441216, 0.451631, -0.503107, 0.280519, -0.234641, 0.048451, -0.192184, 0.045086, -0.194021, 0.04834, -0.191464, -0.234546, -0.226326, -0.422778, 0.173482, -0.177434, -0.100393, -0.130915, -0.16264, 0.059294, -0.365573, 0.137225, 0.133446, 0.135545, 0.078852, 0.082867, 0.042702, 0.067614, 0.070812, 0.043188, 0.070797, 0.067666, 0.043435, 0.069165, 0.06889, 0.083747, 0.076172, 0.077725, 0.080291, 0.272109, 0.112465, 0.101306, 0.09978, 0.103141, 0.113821, 0.124324, 0.113354]"
Cc1nc(NC(=O)c2cccs2)nc(C)c1Br,"[-0.408564, 0.342958, -0.498096, 0.552001, -0.450553, 0.55788, -0.502003, -0.156167, -0.090704, -0.115082, -0.15745, 0.099145, -0.442981, 0.337778, -0.408494, -0.139185, -0.083426, 0.136346, 0.138606, 0.136751, 0.30843, 0.138738, 0.132343, 0.157042, 0.13513, 0.135051, 0.144507]"
OCC(Cc1cccs1)Cn1ccnc1-c1ccc2c(c1)OCO2,"[-0.540377, 0.089328, -0.033874, -0.194007, 0.046038, -0.197292, -0.117265, -0.202496, 0.037632, -0.060633, -0.013108, -0.137291, -0.045387, -0.445706, 0.226437, 0.00686, -0.123574, -0.194874, 0.15582, 0.163606, -0.238311, -0.255013, 0.219573, -0.252375, 0.370606, 0.073143, 0.040495, 0.064849, 0.098777, 0.09532, 0.127092, 0.124778, 0.150037, 0.085812, 0.084341, 0.120701, 0.115827, 0.11402, 0.140828, 0.145086, 0.077218, 0.077358]"
Cc1noc(C)c1S(=O)(=O)N(C)C(C#N)C(C)C,"[-0.393628, 0.291434, -0.271977, -0.066437, 0.363121, -0.419251, -0.375586, 1.155374, -0.570427, -0.551278, -0.305131, -0.213711, 0.050344, 0.278303, -0.43303, 0.086869, -0.367918, -0.37259, 0.150043, 0.144983, 0.147391, 0.16073, 0.145111, 0.159601, 0.124373, 0.118749, 0.106979, 0.111388, 0.062772, 0.10858, 0.116742, 0.117974, 0.117936, 0.105691, 0.116477]"
CCc1nc2n(n1)CCCC2NC(=O)c1oncc1C,"[-0.312762, -0.151064, 0.341892, -0.515983, 0.215811, 0.108921, -0.409937, -0.045917, -0.14467, -0.190339, 0.093509, -0.409011, 0.512287, -0.546432, 0.010023, -0.038619, -0.203901, -0.036545, 0.073395, -0.353885, 0.104442, 0.105441, 0.103718, 0.0964, 0.100986, 0.08538, 0.095409, 0.099838, 0.088608, 0.097107, 0.092708, 0.080766, 0.309626, 0.152179, 0.130997, 0.130569, 0.129053]"
CC(O)(CO)CCCS(=O)(=O)c1nc2ccccc2s1,"[-0.439676, 0.344468, -0.59304, 0.036373, -0.536162, -0.22725, -0.089077, -0.295858, 1.091699, -0.580533, -0.578864, 0.007827, -0.331522, 0.182258, -0.148209, -0.091955, -0.082167, -0.124387, -0.012475, 0.083359, 0.122986, 0.120974, 0.127782, 0.385107, 0.076771, 0.052569, 0.365641, 0.094446, 0.091688, 0.088929, 0.079107, 0.150044, 0.145173, 0.133204, 0.110721, 0.114762, 0.125287]"
Clc1ccc(CNC(=O)C(NC(=O)C)=C)cc1,"[-0.14248, 0.151928, -0.161242, -0.130802, 0.063414, -0.007834, -0.399616, 0.493034, -0.544875, 0.159429, -0.414946, 0.647136, -0.578862, -0.477036, -0.425479, -0.11654, -0.151599, 0.130907, 0.114477, 0.078626, 0.10049, 0.291991, 0.311626, 0.142011, 0.153375, 0.156801, 0.154938, 0.155953, 0.117614, 0.127559]"
CC(C)(C)OC(=O)NC1(C(=O)O)CC2CCC1C2,"[-0.438309, 0.455668, -0.424898, -0.438, -0.354918, 0.738487, -0.617817, -0.50914, 0.135493, 0.604014, -0.520049, -0.518278, -0.243476, 0.034503, -0.164239, -0.144064, -0.042175, -0.215197, 0.130988, 0.123593, 0.125457, 0.125411, 0.12194, 0.126005, 0.125958, 0.131941, 0.12374, 0.315414, 0.402787, 0.112703, 0.075235, 0.063314, 0.070166, 0.073446, 0.073013, 0.081943, 0.080487, 0.080488, 0.098366]"
OCC1N(Cc2ccc(F)cc2)C2CCC1(O)CC2,"[-0.542529, 0.069782, -0.001985, -0.245397, -0.080125, 0.063392, -0.115854, -0.231603, 0.294892, -0.172415, -0.229039, -0.102436, 0.111222, -0.169139, -0.219718, 0.308373, -0.586677, -0.215991, -0.162876, 0.347582, 0.070671, 0.046653, 0.065575, 0.060805, 0.077814, 0.10754, 0.139012, 0.139845, 0.104292, 0.04858, 0.080876, 0.071984, 0.08245, 0.084444, 0.37764, 0.083149, 0.085492, 0.075538, 0.078181]"
N#CC1CN(Cc2ccccc2)c2nc(C(F)(F)F)ccc21,"[-0.450913, 0.291175, -0.009924, -0.052456, -0.164244, -0.057921, 0.079603, -0.143244, -0.094166, -0.104857, -0.091471, -0.154017, 0.300581, -0.388657, 0.049117, 0.738476, -0.252413, -0.252229, -0.24, -0.175614, -0.060915, -0.048845, 0.124859, 0.093414, 0.090029, 0.097793, 0.077779, 0.109921, 0.105367, 0.105168, 0.105855, 0.107994, 0.132402, 0.132352]"
COc1ccc(-c2cnc(C#N)c(OC)n2)cc1OC,"[-0.135485, -0.179082, 0.155017, -0.217894, -0.11732, 0.012487, 0.225407, -0.0216, -0.257629, 0.038371, 0.269966, -0.418172, 0.357906, -0.194166, -0.126614, -0.397197, -0.23661, 0.162106, -0.193054, -0.127556, 0.100204, 0.112252, 0.100335, 0.124494, 0.112492, 0.108448, 0.107109, 0.105742, 0.116439, 0.131196, 0.093686, 0.093628, 0.095095]"
CCSc1nnc2c(n1)OC(C)N(C(=O)CC)c1ccccc1-2,"[-0.318334, -0.089171, -0.055612, 0.311251, -0.260428, -0.102752, 0.00111, 0.393625, -0.429153, -0.272071, 0.35271, -0.429745, -0.307966, 0.553896, -0.521901, -0.214066, -0.304236, 0.139044, -0.16868, -0.079222, -0.094258, -0.108944, -0.020687, 0.120555, 0.112279, 0.112107, 0.09878, 0.10021, 0.069627, 0.144017, 0.126732, 0.145133, 0.107094, 0.115306, 0.106875, 0.105794, 0.106048, 0.125876, 0.110857, 0.112718, 0.105583]"
CC[C@@]1(O)[C@@H]2Cc3ccc(OC)cc3[C@@]1(C)CCN2C,"[-0.318467, -0.172288, 0.247838, -0.536053, 0.0304, -0.215111, 0.037865, -0.123257, -0.259126, 0.254265, -0.224752, -0.128148, -0.27076, 0.045253, 0.094952, -0.3742, -0.190821, -0.026371, -0.176393, -0.229955, 0.105181, 0.094489, 0.102734, 0.074486, 0.078378, 0.373729, 0.042852, 0.072905, 0.084386, 0.105776, 0.115219, 0.092236, 0.092205, 0.105013, 0.121992, 0.113294, 0.110822, 0.111703, 0.084019, 0.084487, 0.066763, 0.031183, 0.097998, 0.072657, 0.10062]"
N[C@@H](c1cc(F)ccc1F)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.711034, 0.138967, -0.028714, -0.254743, 0.282142, -0.167117, -0.209703, -0.194866, 0.229792, -0.146681, 0.087702, -0.211805, 0.046935, -0.191888, 0.045051, -0.18882, 0.049061, -0.192167, -0.206423, -0.207387, 0.289341, 0.280213, 0.058055, 0.13764, 0.143327, 0.138556, 0.072225, 0.074335, 0.044969, 0.068667, 0.069693, 0.044292, 0.068591, 0.069718, 0.045389, 0.069519, 0.072656, 0.070829, 0.07182, 0.068645, 0.073217]"
CC(C)(O)c1ccc2c(c1)C(O)CC1C(C)(C(=O)O)CCCC21C,"[-0.407746, 0.40186, -0.434566, -0.581691, 0.002395, -0.145272, -0.136096, 0.01597, -0.029774, -0.173196, 0.226475, -0.560801, -0.253871, -0.045333, 0.034277, -0.37449, 0.636581, -0.55858, -0.544262, -0.17067, -0.115021, -0.17712, 0.131965, -0.380951, 0.118538, 0.1211, 0.120874, 0.12233, 0.115681, 0.123383, 0.371873, 0.103096, 0.101566, 0.100292, 0.058276, 0.370046, 0.087724, 0.089852, 0.065362, 0.116683, 0.120239, 0.115303, 0.424941, 0.083507, 0.084029, 0.069236, 0.076863, 0.074142, 0.079976, 0.105904, 0.112188, 0.106915]"
Cc1occc1S(=O)(=O)Cc1noc(CC(C)C)n1,"[-0.42671, 0.332837, -0.149334, 0.031463, -0.192883, -0.279392, 1.127736, -0.58088, -0.58452, -0.376189, 0.369964, -0.273385, -0.092275, 0.432001, -0.271881, 0.147654, -0.36438, -0.375641, -0.502891, 0.146696, 0.154736, 0.150163, 0.128117, 0.15743, 0.172518, 0.16961, 0.12542, 0.127154, 0.049101, 0.107106, 0.108965, 0.104114, 0.110901, 0.106145, 0.110529]"
O=C(O)[C@]1(O)C=C(c2cc(F)cc(F)c2)[C@@H](O)[C@H](O)C1,"[-0.536625, 0.600007, -0.544092, 0.241677, -0.55238, -0.204002, 0.026132, 0.146497, -0.296892, 0.340799, -0.161277, -0.372045, 0.342439, -0.161098, -0.303999, 0.163037, -0.55073, 0.192312, -0.568299, -0.297155, 0.440304, 0.380303, 0.125695, 0.147749, 0.17369, 0.144826, 0.051887, 0.375888, 0.048068, 0.385412, 0.109936, 0.111938]"
O=S(=O)(c1cccs1)c1nc(Br)ns1,"[-0.534282, 1.051715, -0.551231, -0.215517, -0.063359, -0.1124, -0.142076, 0.185956, 0.002554, -0.349856, 0.378225, -0.028257, -0.387792, 0.309974, 0.147423, 0.141278, 0.167644]"
CC(C)(CCCCC(C)(C)C1NC(=O)N1)C1NC(=O)N1,"[-0.386177, 0.155724, -0.383622, -0.174125, -0.120404, -0.121755, -0.173361, 0.156253, -0.380925, -0.379571, 0.236142, -0.543376, 0.690459, -0.575617, -0.537517, 0.238916, -0.531729, 0.690962, -0.578867, -0.557417, 0.109426, 0.109275, 0.115156, 0.117706, 0.114998, 0.109378, 0.075336, 0.072286, 0.06827, 0.068722, 0.068796, 0.068571, 0.072158, 0.073188, 0.115312, 0.106989, 0.115784, 0.111098, 0.106461, 0.1121, 0.049118, 0.310006, 0.319132, 0.052473, 0.330547, 0.303722]"
CC(C)C(=O)C1(C(C)CC(=O)O)CCC(C)C(=O)C1,"[-0.348956, 0.006274, -0.347602, 0.401862, -0.446693, 0.012367, 0.052379, -0.371751, -0.319485, 0.711119, -0.565256, -0.562015, -0.175715, -0.141528, -0.053128, -0.345633, 0.483626, -0.479968, -0.314655, 0.109143, 0.112835, 0.113921, 0.061883, 0.109134, 0.112122, 0.114396, 0.055531, 0.117186, 0.115943, 0.114442, 0.126315, 0.130006, 0.422612, 0.075923, 0.085314, 0.073881, 0.086439, 0.099058, 0.106415, 0.107965, 0.108447, 0.129611, 0.116233]"
CC(=O)NC(CC(C)C)C1NCCc2cccc(O)c21,"[-0.469821, 0.637592, -0.633715, -0.464266, 0.134968, -0.233463, 0.125294, -0.36414, -0.358969, 0.082666, -0.455675, 0.019386, -0.1947, 0.096166, -0.204623, -0.06922, -0.265781, 0.288477, -0.485717, -0.128114, 0.13938, 0.151113, 0.150727, 0.302951, 0.05303, 0.074665, 0.089062, 0.03314, 0.10343, 0.104749, 0.099379, 0.103466, 0.100391, 0.093477, 0.06423, 0.250044, 0.053924, 0.070822, 0.087599, 0.088825, 0.106123, 0.10272, 0.121739, 0.398666]"
CCCCOc1nccnc1OC1CN2CCC1CC2,"[-0.33021, -0.065773, -0.174907, 0.074541, -0.236323, 0.287375, -0.377657, 0.004466, 0.002989, -0.374215, 0.288594, -0.254256, 0.166623, -0.09469, -0.243633, -0.023891, -0.176237, -0.034829, -0.174735, -0.024741, 0.099505, 0.096709, 0.10018, 0.064926, 0.065335, 0.082613, 0.080336, 0.069632, 0.064689, 0.097621, 0.097709, 0.046493, 0.092363, 0.076514, 0.06304, 0.066318, 0.075075, 0.07629, 0.064648, 0.078509, 0.075303, 0.063342, 0.064361]"
CCOC(=O)C(C#N)c1c(F)c(F)cc(F)c1F,"[-0.361877, 0.122124, -0.266902, 0.593897, -0.505115, -0.131244, 0.310113, -0.420798, -0.110397, 0.135015, -0.108084, 0.20041, -0.121678, -0.296436, 0.202026, -0.124775, 0.135839, -0.112094, 0.117882, 0.118522, 0.121578, 0.076876, 0.074341, 0.164944, 0.185832]"
CN(CC(=O)Nc1nnc(C(F)F)s1)S(C)(=O)=O,"[-0.210562, -0.273389, -0.15463, 0.566029, -0.49418, -0.409664, 0.305749, -0.286852, -0.182952, -0.013052, 0.421953, -0.217625, -0.219683, 0.072799, 1.217274, -0.529342, -0.566541, -0.587133, 0.123515, 0.114563, 0.10217, 0.111895, 0.137927, 0.32634, 0.065827, 0.193493, 0.194328, 0.191741]"
CNCCOc1c(NC(=O)NC)c(OC)c2ccoc2c1OC,"[-0.17545, -0.397186, -0.033624, 0.027529, -0.224921, 0.0633, 0.027755, -0.447722, 0.670586, -0.636286, -0.421372, -0.150565, 0.109363, -0.211301, -0.130134, -0.087611, -0.228099, 0.03966, -0.16036, 0.095015, 0.054321, -0.160555, -0.132048, 0.093765, 0.065452, 0.090007, 0.236575, 0.068539, 0.071505, 0.068422, 0.06264, 0.307551, 0.26961, 0.085289, 0.107686, 0.09914, 0.106966, 0.094627, 0.093699, 0.151768, 0.127335, 0.104846, 0.102538, 0.101747]"
NC(CO)c1cc(F)c(I)cc1F,"[-0.700023, 0.14095, 0.072908, -0.541509, -0.028675, -0.220398, 0.25116, -0.14647, -0.046184, -0.051412, -0.22508, 0.23979, -0.154923, 0.288586, 0.295138, 0.034663, 0.075314, 0.051414, 0.369313, 0.141887, 0.153552]"
CC(C(=O)c1ccccc1)C(O)COCc1ccccc1,"[-0.338887, -0.132706, 0.43555, -0.455967, -0.044773, -0.108412, -0.098322, -0.070787, -0.096837, -0.088112, 0.210064, -0.577175, 0.011131, -0.274516, 0.025229, 0.075913, -0.146077, -0.096394, -0.11605, -0.09511, -0.159822, 0.108966, 0.119384, 0.115764, 0.082506, 0.112349, 0.110536, 0.108974, 0.108694, 0.113125, 0.041531, 0.359575, 0.069879, 0.050588, 0.06181, 0.057376, 0.108171, 0.102605, 0.102452, 0.101893, 0.105883]"
COc1ccc(S(=O)(=O)N2CC=C(C)C2C(=O)O)cc1,"[-0.13605, -0.203754, 0.285783, -0.236935, -0.044746, -0.149955, 1.110993, -0.560282, -0.560584, -0.330422, 0.006688, -0.199875, 0.111562, -0.373058, -0.02375, 0.652803, -0.535232, -0.55597, -0.048192, -0.207572, 0.10173, 0.100425, 0.114487, 0.13138, 0.125103, 0.082526, 0.073391, 0.134492, 0.127272, 0.122782, 0.128068, 0.082949, 0.422503, 0.113211, 0.138228]"
Fc1c(C2N=C(NC(=O)OC)N(C)C2)cccc1,"[-0.153461, 0.238764, -0.064067, 0.143725, -0.555183, 0.486598, -0.49704, 0.729672, -0.590593, -0.261615, -0.124336, -0.176732, -0.216899, -0.085038, -0.10962, -0.124575, -0.077036, -0.232639, 0.067825, 0.345589, 0.105359, 0.108429, 0.115255, 0.104144, 0.108913, 0.090562, 0.084418, 0.077887, 0.108551, 0.106241, 0.108725, 0.138176]"
CC(=O)c1nocc1C(=O)c1sccc1Cl,"[-0.473677, 0.531905, -0.442904, 0.055187, -0.208531, -0.013166, 0.045984, -0.161038, 0.458475, -0.43511, -0.199688, 0.132637, -0.135326, -0.170081, 0.142025, -0.07058, 0.154655, 0.166715, 0.15475, 0.154074, 0.163891, 0.149803]"
P(=O)(Oc1c(C#N)cc(C)cc1)(OCC)NC(C)C,"[1.382197, -0.794123, -0.435062, 0.281665, -0.068602, 0.29297, -0.43456, -0.156477, 0.148748, -0.37533, -0.102939, -0.191836, -0.434545, 0.153864, -0.369988, -0.692814, 0.298636, -0.400357, -0.383419, 0.128516, 0.123115, 0.123369, 0.122343, 0.123517, 0.143116, 0.072266, 0.056144, 0.120589, 0.127293, 0.09795, 0.317571, 0.039839, 0.114782, 0.113458, 0.121334, 0.109191, 0.115686, 0.111891]"
CCCN(CC(F)(F)F)c1c(CNC)c(C)nn1C,"[-0.325171, -0.102537, -0.024611, -0.179865, -0.245381, 0.764366, -0.251677, -0.242207, -0.264779, 0.106386, -0.194509, 0.015715, -0.399408, -0.179189, 0.197818, -0.375104, -0.407098, 0.150997, -0.242253, 0.101858, 0.100739, 0.103015, 0.077673, 0.070979, 0.054014, 0.077164, 0.134708, 0.125228, 0.072635, 0.063818, 0.232767, 0.064462, 0.096289, 0.089793, 0.125523, 0.11972, 0.131133, 0.116077, 0.122037, 0.118876]"
S(C1=C(C#N)C(c2c(C)cccc2)C(C(=O)OC)C(=O)N1)CCC,"[-0.104673, 0.184847, -0.123197, 0.277042, -0.44352, -0.003494, -0.002703, 0.12103, -0.378412, -0.15528, -0.093792, -0.101589, -0.132782, -0.281196, 0.603321, -0.504754, -0.245524, -0.126242, 0.591929, -0.50688, -0.387367, -0.127039, -0.079263, -0.323198, 0.092034, 0.12163, 0.122644, 0.120874, 0.107011, 0.103216, 0.106368, 0.099925, 0.139539, 0.109589, 0.115233, 0.107136, 0.328765, 0.104049, 0.101925, 0.074384, 0.077458, 0.10333, 0.099716, 0.107912]"
CCC(=O)N(c1ccccc1)C1(COC)CCNCC1,"[-0.304775, -0.213536, 0.536213, -0.530873, -0.295978, 0.176903, -0.158236, -0.085776, -0.106038, -0.088142, -0.163157, 0.225199, -0.027447, -0.215849, -0.132856, -0.226649, 0.027231, -0.445402, 0.022367, -0.223925, 0.096844, 0.102616, 0.103194, 0.101132, 0.101837, 0.119095, 0.104197, 0.104883, 0.107034, 0.112353, 0.047904, 0.05793, 0.075269, 0.081605, 0.099831, 0.090683, 0.081962, 0.035025, 0.067256, 0.246483, 0.06646, 0.029261, 0.103371, 0.094502]"
Fc1ccc(CN2C(=O)c3c(O)c4c(c(OC)c3C2)NCCN4)cc1,"[-0.170996, 0.296316, -0.228799, -0.101554, 0.051356, -0.058476, -0.211458, 0.494697, -0.546278, -0.230157, 0.232712, -0.45749, -0.012787, 0.076423, 0.077197, -0.230746, -0.129127, -0.037649, -0.046413, -0.36206, 0.001348, -0.011003, -0.397835, -0.117143, -0.233248, 0.140584, 0.119564, 0.091374, 0.082012, 0.383365, 0.088895, 0.085261, 0.102832, 0.085305, 0.086762, 0.285118, 0.088809, 0.066877, 0.07983, 0.060546, 0.259338, 0.109426, 0.137273]"
Clc1c(O)cc(N2C(=O)C(C)=C(C)C2OCCCl)c(F)c1,"[-0.100662, 0.023106, 0.261065, -0.465352, -0.254572, 0.10466, -0.273162, 0.486005, -0.499495, -0.05087, -0.329614, 0.071005, -0.356564, 0.216179, -0.291585, 0.053937, -0.07056, -0.191703, 0.194298, -0.143218, -0.257657, 0.384308, 0.158984, 0.122167, 0.11977, 0.120932, 0.13442, 0.130689, 0.127568, 0.059743, 0.071045, 0.074923, 0.111723, 0.097912, 0.160575]"
CC(C)C(C)NCCn1c(=O)cnc2ccccc12,"[-0.36367, 0.064137, -0.363225, 0.178522, -0.379036, -0.477133, 0.003998, -0.05575, -0.123665, 0.447331, -0.536781, 0.001131, -0.289576, 0.118547, -0.125428, -0.117636, -0.055314, -0.194833, 0.126423, 0.104635, 0.097703, 0.103054, 0.031174, 0.094507, 0.102445, 0.107368, 0.034063, 0.111435, 0.11193, 0.112983, 0.214855, 0.061051, 0.068422, 0.099474, 0.103226, 0.115158, 0.122691, 0.113797, 0.113289, 0.118697]"
COC(=O)C1=C(C(C)C)NC(=O)NC1c1c(F)cccc1Cl,"[-0.12699, -0.237296, 0.583556, -0.538172, -0.310038, 0.228427, 0.056438, -0.361652, -0.358891, -0.441991, 0.684107, -0.628663, -0.472832, 0.183521, -0.157671, 0.279132, -0.147371, -0.23277, -0.041484, -0.184868, 0.135149, -0.080884, 0.109833, 0.104447, 0.099697, 0.073946, 0.107875, 0.113981, 0.119004, 0.107485, 0.113408, 0.104231, 0.323381, 0.334399, 0.069239, 0.142871, 0.118449, 0.128997]"
Cc1csc(=[N+](C)[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)o1,"[-0.413879, 0.329401, -0.314678, 0.148701, 0.314647, -0.07899, -0.217031, 0.241488, -0.251972, 0.058998, -0.200552, 0.048779, -0.197103, 0.051013, -0.198801, -0.240119, -0.243381, -0.180911, 0.1554, 0.155462, 0.158496, 0.209066, 0.136052, 0.135039, 0.133455, 0.091934, 0.091964, 0.065945, 0.080709, 0.085314, 0.064032, 0.084562, 0.078491, 0.063224, 0.084997, 0.080105, 0.093323, 0.099779, 0.096259, 0.100779]"
Fc1c(F)c(F)c2c(c1F)C(=O)N([C@@H](c1ccc(N)cc1)C)C2=O,"[-0.086601, 0.097626, 0.098331, -0.086025, 0.209269, -0.100441, -0.164777, -0.165746, 0.210714, -0.100319, 0.529617, -0.467706, -0.275358, 0.168325, -0.010874, -0.108991, -0.236193, 0.308215, -0.683546, -0.235339, -0.126933, -0.388685, 0.529259, -0.451674, 0.068443, 0.104707, 0.120143, 0.324333, 0.332532, 0.118907, 0.106502, 0.12383, 0.117246, 0.121209]"
Cc1c[nH]cc(C(=O)NC(C)c2cccc(OC(F)F)c2)c1=O,"[-0.353941, -0.019972, -0.00365, -0.219655, 0.094141, -0.256731, 0.545712, -0.594135, -0.430853, 0.176238, -0.385923, 0.076186, -0.154735, -0.065759, -0.214065, 0.276749, -0.366071, 0.614887, -0.23518, -0.241218, -0.247972, 0.372851, -0.52259, 0.117837, 0.123968, 0.123774, 0.116628, 0.327653, 0.119083, 0.280901, 0.069229, 0.119857, 0.118066, 0.11488, 0.108126, 0.105659, 0.133551, 0.040899, 0.135575]"
O=C(CC1(Cn2cnnn2)CCCCC1)Nc1nc[nH]n1,"[-0.496108, 0.603145, -0.346892, 0.157931, -0.120929, 0.142266, 0.061507, -0.288311, -0.094888, -0.161794, -0.181148, -0.117925, -0.126545, -0.117819, -0.184639, -0.45495, 0.471771, -0.480304, 0.157311, -0.117186, -0.410099, 0.120978, 0.125833, 0.105905, 0.106817, 0.161886, 0.075076, 0.078784, 0.064039, 0.072807, 0.066543, 0.069892, 0.072188, 0.052996, 0.081447, 0.078957, 0.327077, 0.125506, 0.318875]"
Cc1noc(C)c1CCCNC(=O)c1c(C)[nH]n(CC(C)C)c1=O,"[-0.374006, 0.219696, -0.319682, -0.096418, 0.234548, -0.396519, -0.152742, -0.116938, -0.158116, 0.034719, -0.414727, 0.562798, -0.576411, -0.370355, 0.328561, -0.41115, -0.286749, -0.09645, -0.076312, 0.105292, -0.366273, -0.362786, 0.455858, -0.540155, 0.134105, 0.1332, 0.136288, 0.135348, 0.146259, 0.135955, 0.083219, 0.084529, 0.078687, 0.081422, 0.071956, 0.067548, 0.284187, 0.139153, 0.150578, 0.147291, 0.314259, 0.084468, 0.089616, 0.054355, 0.106628, 0.095352, 0.102175, 0.108099, 0.104408, 0.105227]"
COc1c(Cl)cc(C)c2c1NC(=O)C(CC#N)C2,"[-0.133156, -0.221938, 0.078449, 0.061292, -0.09856, -0.239971, 0.132329, -0.370159, -0.050954, 0.100172, -0.399271, 0.551145, -0.537981, -0.078972, -0.180293, 0.334141, -0.480725, -0.174194, 0.112478, 0.089013, 0.092588, 0.12749, 0.1222, 0.126725, 0.120934, 0.325417, 0.109658, 0.1401, 0.136606, 0.102133, 0.103306]"
OC1CCCN2CC3CC(CN4CCCCC34)C12,"[-0.578779, 0.217293, -0.206889, -0.144706, -0.032638, -0.221896, -0.057445, -0.028524, -0.180299, -0.018964, -0.056713, -0.212206, -0.020122, -0.140465, -0.11626, -0.165916, 0.097797, 0.01195, 0.363538, 0.04082, 0.083976, 0.07636, 0.067689, 0.075662, 0.052578, 0.067378, 0.045301, 0.0633, 0.058647, 0.074961, 0.074395, 0.060212, 0.041719, 0.064701, 0.032276, 0.061431, 0.065529, 0.065766, 0.06491, 0.065702, 0.067669, 0.070572, 0.00942, 0.040271]"
s1ncc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(SC)nc12,"[0.145926, -0.362772, 0.028897, 0.014001, -0.128734, 0.248712, -0.331651, 0.083125, 0.048021, -0.533362, 0.139345, -0.556388, 0.110432, -0.550544, 0.246279, -0.010086, -0.333954, -0.424958, 0.07669, 0.127573, 0.075377, 0.060286, 0.084847, 0.032372, 0.368673, 0.067566, 0.382276, 0.047887, 0.395638, 0.143513, 0.160621, 0.144394]"
O=C(O)C1(Cc2ccccc2)CC(c2ccccc2)OC1=O,"[-0.533775, 0.657099, -0.531129, -0.098761, -0.201223, 0.100508, -0.150442, -0.083193, -0.098318, -0.084822, -0.150276, -0.227951, 0.177207, 0.035829, -0.148807, -0.093525, -0.10186, -0.083314, -0.126937, -0.28749, 0.580377, -0.511459, 0.43023, 0.106355, 0.106484, 0.105111, 0.098543, 0.09972, 0.099826, 0.111889, 0.1128, 0.108137, 0.067868, 0.109504, 0.101551, 0.09809, 0.101636, 0.104519]"
Brc1nnnn1-c1ccc2c(c1)OCCO2,"[0.019784, 0.220909, -0.309163, -0.059228, -0.130363, 0.057862, 0.131873, -0.163181, -0.164591, 0.148337, 0.161599, -0.264272, -0.227774, 0.013526, 0.012737, -0.231337, 0.13166, 0.139945, 0.15064, 0.100208, 0.078777, 0.08207, 0.09998]"
CCC(C(=O)O)C1C(=O)N=C(Cc2ccc(OC)cc2)N=C1C,"[-0.331742, -0.101326, -0.135237, 0.650504, -0.530223, -0.548275, -0.231315, 0.586661, -0.494793, -0.540492, 0.507946, -0.274437, 0.089036, -0.126534, -0.213618, 0.259438, -0.216368, -0.130001, -0.239543, -0.118881, -0.478469, 0.430092, -0.431927, 0.108982, 0.114814, 0.099091, 0.088028, 0.074655, 0.10082, 0.401556, 0.154607, 0.12445, 0.123217, 0.111597, 0.128992, 0.110421, 0.096122, 0.095144, 0.11949, 0.114844, 0.152034, 0.143056, 0.157583]"
COC(=O)CC(NC(C)=O)C(Cl)(Cl)Cl,"[-0.121955, -0.258895, 0.613303, -0.533133, -0.336499, 0.101403, -0.457478, 0.637808, -0.48135, -0.571791, 0.259921, -0.089507, -0.12131, -0.107313, 0.104839, 0.111824, 0.105779, 0.157789, 0.125105, 0.111087, 0.295849, 0.141462, 0.155161, 0.157898]"
s1nc(SC)c(C#N)c1NN=Cc1cc(OC)c(OC)cc1,"[0.149374, -0.402617, 0.188232, -0.015144, -0.342289, -0.189856, 0.299811, -0.461981, 0.14741, -0.168177, -0.163725, 0.030117, 0.048018, -0.247169, 0.158295, -0.192358, -0.131506, 0.152744, -0.181237, -0.137377, -0.215036, -0.129048, 0.15826, 0.141927, 0.140568, 0.299852, 0.101323, 0.130817, 0.09305, 0.094519, 0.096223, 0.100338, 0.10036, 0.11217, 0.127349, 0.106763]"
Cc1ccc(-n2nnc(C(=O)n3nc(C)cc3C)c2C)cc1,"[-0.378032, 0.165841, -0.144582, -0.161756, 0.13341, 0.052023, -0.130973, -0.191215, -0.105173, 0.498022, -0.466901, -0.014834, -0.373961, 0.281602, -0.385318, -0.368771, 0.226539, -0.39537, 0.20248, -0.395299, -0.151928, -0.13753, 0.124225, 0.119721, 0.122044, 0.11684, 0.127741, 0.128484, 0.129655, 0.132054, 0.160012, 0.127921, 0.138768, 0.131795, 0.147697, 0.152765, 0.138696, 0.126321, 0.116984]"
CN(CC(O)c1ccc(O)cc1)c1ccc(CN)o1,"[-0.220454, -0.151347, -0.105649, 0.191471, -0.556643, 0.008097, -0.101904, -0.22914, 0.325384, -0.515175, -0.260254, -0.117579, 0.301299, -0.352909, -0.241862, 0.141419, -0.002766, -0.67718, -0.214845, 0.110979, 0.109963, 0.096062, 0.077023, 0.095527, 0.035262, 0.361031, 0.109624, 0.133087, 0.405971, 0.124956, 0.107989, 0.147424, 0.142958, 0.078369, 0.086816, 0.277329, 0.279666]"
CN(Cc1ccc(F)cc1)C(=O)COC(=O)C(C)(C)C#N,"[-0.227837, -0.144201, -0.065024, 0.057739, -0.119347, -0.230287, 0.297717, -0.169434, -0.228415, -0.108971, 0.476604, -0.536607, -0.057691, -0.236958, 0.565861, -0.509493, 0.08488, -0.379137, -0.372745, 0.28852, -0.445528, 0.122732, 0.101035, 0.111523, 0.084734, 0.095575, 0.109275, 0.140414, 0.141842, 0.120471, 0.111032, 0.108592, 0.134974, 0.137576, 0.132665, 0.133828, 0.137244, 0.136844]"
Cc1noc(C(C)NCc2cccc(Cl)c2)c1C(=O)O,"[-0.387795, 0.282505, -0.289217, -0.039738, 0.230174, 0.129234, -0.372485, -0.433345, -0.020328, 0.109367, -0.143787, -0.068683, -0.17674, 0.167475, -0.153555, -0.230507, -0.309047, 0.686199, -0.554559, -0.53763, 0.144395, 0.13986, 0.145117, 0.049981, 0.120373, 0.118292, 0.121388, 0.233781, 0.088015, 0.060516, 0.100414, 0.109062, 0.124409, 0.126294, 0.430572]"
C=C1C[C@H](C(=O)OCC)N(C(=O)OCc2ccccc2)C1,"[-0.418059, 0.161436, -0.201117, 0.001514, 0.557027, -0.519983, -0.292621, 0.127751, -0.364647, -0.239372, 0.657052, -0.596478, -0.29921, 0.031066, 0.070024, -0.150341, -0.092183, -0.105266, -0.097582, -0.139172, -0.061588, 0.144403, 0.144504, 0.11145, 0.112701, 0.093995, 0.068078, 0.066547, 0.114769, 0.116729, 0.117403, 0.085893, 0.084345, 0.108553, 0.103005, 0.104173, 0.105431, 0.112334, 0.088907, 0.088527]"
COc1c(Br)cccc1C1(C)CCCN1,"[-0.126673, -0.213226, 0.150474, -0.001239, -0.109026, -0.140357, -0.101691, -0.117687, -0.046635, 0.290335, -0.412277, -0.200125, -0.150073, 0.018107, -0.459885, 0.095366, 0.084701, 0.099368, 0.119547, 0.107939, 0.094218, 0.116752, 0.117546, 0.116256, 0.088131, 0.081281, 0.066899, 0.074105, 0.065014, 0.048226, 0.244628]"
O=c1n(C)c(=O)c2nc(C34C5CC(C3)CC(C4)C5)[nH]c2n1C,"[-0.571851, 0.565768, -0.197409, -0.201218, 0.4718, -0.520318, -0.111908, -0.40373, 0.302783, 0.041271, -0.006843, -0.200109, 0.036581, -0.211618, -0.187052, 0.034597, -0.201836, -0.195213, -0.366842, 0.247838, -0.136795, -0.206056, 0.111722, 0.112201, 0.126755, 0.058098, 0.082423, 0.072398, 0.054754, 0.09266, 0.07865, 0.07642, 0.074032, 0.056219, 0.085521, 0.086685, 0.079224, 0.080588, 0.323993, 0.136632, 0.114489, 0.114699]"
O=C(NCC(=O)N1CCCS1(=O)=O)OCc1ccccc1,"[-0.601138, 0.713918, -0.44943, -0.103064, 0.535958, -0.525032, -0.343442, -0.009702, -0.116854, -0.303931, 1.205457, -0.565945, -0.565538, -0.311697, 0.037122, 0.070955, -0.142936, -0.092844, -0.109657, -0.090934, -0.156939, 0.318959, 0.111022, 0.114981, 0.080357, 0.092351, 0.109725, 0.093943, 0.152163, 0.159124, 0.082994, 0.083655, 0.107133, 0.104436, 0.101118, 0.10295, 0.11076]"
CCN(CC)C(=O)NC1C=C2c3cccc4c3=C(CN=4)CC2N(C)C1,"[-0.364633, 0.038904, -0.255882, 0.034122, -0.358106, 0.617079, -0.602332, -0.49049, 0.162372, -0.189591, 0.004025, 0.060733, -0.170995, -0.048956, -0.191844, 0.24415, -0.105928, 0.108847, -0.074692, -0.455287, -0.232633, 0.091565, -0.185636, -0.226716, -0.09141, 0.113887, 0.110281, 0.104191, 0.077563, 0.055215, 0.070244, 0.061572, 0.113909, 0.102039, 0.111056, 0.288769, 0.076872, 0.11345, 0.112304, 0.105169, 0.118448, 0.124521, 0.124016, 0.104104, 0.106171, 0.0586, 0.081055, 0.102555, 0.10298, 0.055285, 0.089075]"
C=C(F)CN(C)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN,"[-0.509113, 0.328907, -0.1591, -0.138374, -0.121087, -0.215158, 0.463788, -0.546366, -0.042491, 0.061254, -0.146597, -0.191524, 0.134361, 0.144747, -0.246713, -0.244327, 0.017366, 0.019378, -0.242767, -0.284985, -0.037355, 0.065061, -0.705222, 0.176793, 0.172941, 0.10664, 0.105812, 0.099147, 0.122058, 0.106209, 0.112982, 0.131559, 0.129012, 0.093647, 0.075798, 0.093877, 0.073802, 0.119168, 0.125605, 0.090652, 0.038134, 0.063267, 0.28063, 0.278584]"
O=C(OCC)C(=C(/OCC)O)/C=N/c1nc(-c2cnccc2)ncc1,"[-0.547899, 0.605659, -0.30218, 0.126501, -0.374438, -0.389658, 0.57507, -0.269327, 0.131602, -0.376457, -0.483351, 0.199623, -0.41291, 0.416574, -0.455138, 0.379571, -0.051417, 0.085539, -0.344479, 0.098759, -0.150031, -0.055243, -0.419598, 0.153134, -0.275178, 0.067986, 0.063671, 0.11873, 0.114541, 0.11659, 0.077181, 0.066994, 0.122355, 0.111801, 0.132254, 0.428792, 0.074687, 0.084274, 0.084889, 0.121761, 0.112524, 0.092442, 0.143802]"
S1C(c2c(OC)cc(OC)cc2OC)SCC1,"[-0.152577, 0.023503, -0.203668, 0.267804, -0.193901, -0.125157, -0.422555, 0.320833, -0.206547, -0.130463, -0.406678, 0.263605, -0.193694, -0.126599, -0.150984, -0.127963, -0.122137, 0.09486, 0.09918, 0.098579, 0.106864, 0.122729, 0.098335, 0.108736, 0.09819, 0.139616, 0.101454, 0.100819, 0.106153, 0.092201, 0.114694, 0.113651, 0.091118]"
COCC(=O)Nc1ccc(-c2nc3ccccc3n2C(F)F)cc1,"[-0.139924, -0.238391, -0.091641, 0.531175, -0.526743, -0.421261, 0.25615, -0.188214, -0.091768, -0.021575, 0.321183, -0.461614, 0.151223, -0.156096, -0.113196, -0.099367, -0.18969, 0.107273, -0.237207, 0.554451, -0.227499, -0.222762, -0.096287, -0.195427, 0.091308, 0.084808, 0.106531, 0.095419, 0.11174, 0.301732, 0.129538, 0.120045, 0.127587, 0.104875, 0.108583, 0.121436, 0.053622, 0.116784, 0.123201]"
N#CCc1c(F)cc(F)c(Br)c1F,"[-0.462822, 0.332976, -0.161429, -0.142522, 0.302083, -0.131987, -0.356373, 0.319721, -0.128029, -0.162602, -0.034757, 0.256611, -0.118489, 0.149015, 0.150262, 0.18834]"
CCn1c(NC(=O)c2ncoc2C)nc2cc(C)ccc12,"[-0.355082, 0.039648, -0.157298, 0.446195, -0.461207, 0.565854, -0.485363, -0.084417, -0.370722, 0.214663, -0.183827, 0.255649, -0.408849, -0.504367, 0.160113, -0.230755, 0.145829, -0.371807, -0.172416, -0.17871, 0.074042, 0.107134, 0.11915, 0.120601, 0.078747, 0.089324, 0.29053, 0.128492, 0.154013, 0.146007, 0.139965, 0.125155, 0.113627, 0.114454, 0.116718, 0.108056, 0.110854]"
O=C(NN)c1nnn(CCc2ccccc2)c1C(=O)NN,"[-0.536091, 0.489348, -0.228446, -0.505214, -0.029056, -0.242414, -0.103857, 0.153204, -0.037909, -0.200402, 0.110305, -0.155235, -0.096148, -0.110897, -0.092531, -0.152582, -0.031935, 0.472871, -0.553923, -0.23406, -0.524908, 0.284768, 0.280884, 0.280266, 0.1004, 0.102103, 0.094136, 0.093828, 0.110505, 0.104322, 0.104305, 0.100937, 0.109157, 0.273633, 0.285453, 0.285185]"
O=C1[C@H](C)[C@H](O)[C@@H]2[C@@H]([C@@](O)(C)CC[C@@H]2C(O)(C)C)C1,"[-0.489072, 0.50227, -0.112649, -0.342977, 0.202641, -0.552125, -0.080864, -0.075865, 0.367587, -0.585011, -0.438736, -0.20636, -0.152011, -0.067416, 0.40547, -0.568832, -0.440246, -0.438628, -0.286819, 0.088738, 0.106965, 0.113347, 0.102645, 0.031292, 0.370793, 0.05698, 0.06242, 0.372339, 0.121064, 0.11613, 0.117955, 0.095214, 0.08993, 0.069258, 0.079708, 0.058337, 0.370586, 0.117468, 0.120151, 0.116088, 0.123595, 0.119877, 0.117298, 0.10439, 0.117078]"
Cc1cc2c(cnc3nc(C(F)(F)F)nn23)c(=O)n1N(C)C,"[-0.409899, 0.306848, -0.349557, 0.235741, -0.215061, 0.169597, -0.392668, 0.431893, -0.454672, 0.131645, 0.74276, -0.227046, -0.237365, -0.238318, -0.286493, 0.062159, 0.471084, -0.51875, -0.084924, 0.005109, -0.258924, -0.256659, 0.154417, 0.151113, 0.137708, 0.152172, 0.110412, 0.120182, 0.122867, 0.092861, 0.094247, 0.123795, 0.113722]"
Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)cnc2N(C)C)c(C)c1,"[-0.382151, 0.196067, -0.165349, -0.066924, -0.203334, 1.174698, -0.535599, -0.56354, -0.536345, 0.151094, -0.142298, -0.123187, 0.65388, -0.507131, -0.545129, 0.049529, -0.350253, 0.247192, -0.164519, -0.208658, -0.216497, 0.192748, -0.39606, -0.218342, 0.128252, 0.123639, 0.123971, 0.12147, 0.114468, 0.317024, 0.13873, 0.417694, 0.094195, 0.105517, 0.089689, 0.088611, 0.106108, 0.10608, 0.082425, 0.11817, 0.134464, 0.125825, 0.123777]"
O=C(O)COc1ccc(C2C(=O)Oc3ccc(O)cc32)cc1,"[-0.563615, 0.674461, -0.529785, -0.085407, -0.221638, 0.260504, -0.237295, -0.11767, 0.065638, -0.171203, 0.594477, -0.491898, -0.275461, 0.169906, -0.166852, -0.211295, 0.31155, -0.503361, -0.268018, -8.1e-05, -0.113935, -0.197153, 0.427685, 0.111186, 0.110982, 0.12366, 0.114747, 0.136041, 0.136524, 0.136873, 0.398281, 0.136932, 0.11037, 0.134851]"
CCN(CC)C(=O)c1c(-c2ccccc2)nc2sccn2c1=O,"[-0.353733, 0.02221, -0.162784, 0.03601, -0.35773, 0.501087, -0.558629, -0.309187, 0.260089, 0.026037, -0.112595, -0.098562, -0.091829, -0.088641, -0.112736, -0.45371, 0.28383, 0.100786, -0.207456, 0.007017, -0.094399, 0.491706, -0.530875, 0.112813, 0.109013, 0.100792, 0.070019, 0.070263, 0.073488, 0.070767, 0.111957, 0.102262, 0.112248, 0.10802, 0.107163, 0.103266, 0.107614, 0.119072, 0.180401, 0.144936]"
COC(=O)CC(C#N)(CC(=O)OC)c1ccccc1,"[-0.130999, -0.250877, 0.622261, -0.518228, -0.337765, 0.13796, 0.268372, -0.425016, -0.349374, 0.620452, -0.524023, -0.255415, -0.127229, 0.039498, -0.135028, -0.086279, -0.098802, -0.081514, -0.136494, 0.115251, 0.108751, 0.106003, 0.138039, 0.146844, 0.148975, 0.136415, 0.111888, 0.104364, 0.106855, 0.109272, 0.108341, 0.104831, 0.109343, 0.113332]"
C=CCn1c(SCC(=O)N(C)[C@@H]2CCCC[C@@H]2C)nnc1C1CC1,"[-0.307748, -0.054833, -0.016396, -0.091411, 0.173896, -0.032056, -0.27064, 0.511137, -0.56079, -0.143346, -0.215615, 0.079371, -0.175843, -0.122677, -0.121564, -0.160009, 0.026488, -0.362754, -0.312118, -0.317202, 0.245079, -0.084952, -0.221629, -0.205749, 0.13709, 0.134768, 0.098158, 0.101844, 0.095718, 0.140131, 0.128207, 0.099459, 0.120736, 0.10361, 0.051464, 0.079044, 0.086463, 0.071575, 0.071332, 0.069419, 0.067989, 0.071116, 0.074745, 0.050438, 0.112261, 0.109912, 0.101461, 0.100756, 0.113001, 0.114423, 0.117617, 0.11862]"
S1(=O)(=O)NC(=O)CC12c1c(cccc1)-c1c2cccc1,"[1.177249, -0.549928, -0.546254, -0.587115, 0.612826, -0.543231, -0.30932, -0.03486, -4.5e-05, 0.027304, -0.131273, -0.088961, -0.095271, -0.118286, 0.02812, 0.000851, -0.118973, -0.094507, -0.086911, -0.129752, 0.382122, 0.150658, 0.154778, 0.115759, 0.108634, 0.109363, 0.117714, 0.120611, 0.107194, 0.108257, 0.113245]"
CC(Cn1cccn1)OC(=O)C(c1ccccc1F)N1CCOCC1,"[-0.394917, 0.232763, -0.119179, 0.150301, -0.086232, -0.243985, -0.009091, -0.332968, -0.287001, 0.579746, -0.52637, -0.045894, -0.06527, -0.08685, -0.125688, -0.06014, -0.228554, 0.254321, -0.154644, -0.214473, -0.07046, 0.049273, -0.309635, 0.046062, -0.079712, 0.11929, 0.128593, 0.121487, 0.062921, 0.110717, 0.108466, 0.128912, 0.140212, 0.119834, 0.068781, 0.109394, 0.108067, 0.106294, 0.137687, 0.072516, 0.065868, 0.077638, 0.0503, 0.070858, 0.051269, 0.094202, 0.07529]"
CN(C)CCN1C(=O)CSC1CC12CC3CC(CC(C3)C1)C2,"[-0.229501, -0.137739, -0.226817, -0.063227, -0.0421, -0.196519, 0.534924, -0.568918, -0.26907, -0.1472, 0.127489, -0.245914, 0.150958, -0.210157, 0.043374, -0.188, 0.040743, -0.190942, 0.046504, -0.193938, -0.207491, -0.215061, 0.100232, 0.076348, 0.100266, 0.078674, 0.097729, 0.103701, 0.065124, 0.077441, 0.070879, 0.090789, 0.13951, 0.144951, 0.055085, 0.093934, 0.084433, 0.076449, 0.077308, 0.045365, 0.070048, 0.070378, 0.047001, 0.072592, 0.071059, 0.045745, 0.071231, 0.071404, 0.075944, 0.07782, 0.073425, 0.063738]"
COCC(=O)NC1(Cc2cc(-c3ccc(OC)cc3)on2)COC1,"[-0.137524, -0.236689, -0.086135, 0.529862, -0.559138, -0.464593, 0.244519, -0.26342, 0.236008, -0.34982, 0.208415, -0.01817, -0.092222, -0.218765, 0.272757, -0.208663, -0.136058, -0.238079, -0.082064, -0.071125, -0.289297, -0.020219, -0.307938, -0.021007, 0.105485, 0.088597, 0.08197, 0.093307, 0.109092, 0.293872, 0.11758, 0.125529, 0.166544, 0.11682, 0.136228, 0.09944, 0.099041, 0.112414, 0.125856, 0.114114, 0.084077, 0.073218, 0.081726, 0.084454]"
S1C2=[N+](c3c(C)cccc3)CC(O)(c3ccccc3)N2CC1,"[0.057669, 0.259109, -0.091277, 0.085455, 0.097417, -0.370891, -0.138729, -0.072898, -0.083239, -0.158555, -0.111336, 0.397742, -0.551853, -0.044964, -0.130093, -0.076058, -0.086757, -0.077189, -0.124054, -0.213168, 0.019183, -0.148594, 0.110289, 0.133283, 0.136668, 0.122058, 0.114327, 0.117956, 0.128747, 0.1404, 0.123545, 0.399636, 0.116505, 0.11583, 0.115348, 0.114889, 0.104942, 0.103198, 0.093419, 0.13141, 0.140631]"
ClCCN(N=O)C(=O)Nc1c(C)cccc1C,"[-0.18069, -0.058844, -0.064197, -0.077547, 0.134344, -0.296271, 0.608634, -0.55518, -0.428309, 0.076153, 0.08756, -0.366699, -0.165232, -0.082787, -0.16691, 0.088799, -0.365544, 0.119523, 0.112956, 0.10484, 0.101829, 0.32897, 0.125421, 0.11265, 0.120446, 0.110186, 0.102812, 0.110516, 0.117688, 0.118932, 0.125952]"
Cc1c(N(C)C(=O)CNC2CC2)c2ccccc2n1C,"[-0.379708, 0.124734, -0.049472, -0.134417, -0.207099, 0.482935, -0.556686, -0.127222, -0.421604, 0.130206, -0.262784, -0.262107, -0.057908, -0.130147, -0.128309, -0.112333, -0.19227, 0.103426, -0.027588, -0.213789, 0.130127, 0.136247, 0.127628, 0.100327, 0.103325, 0.114601, 0.090569, 0.100543, 0.251228, 0.046392, 0.116838, 0.109921, 0.116672, 0.109016, 0.109096, 0.100156, 0.102484, 0.113751, 0.104754, 0.11953, 0.118938]"
COc1c(C/C=C(\C)CCC(=O)O)c(O)c2c(c1C(N)=O)COC2=O,"[-0.137979, -0.218635, 0.227258, -0.14148, -0.129236, -0.207936, 0.149899, -0.375151, -0.154706, -0.27236, 0.707718, -0.584777, -0.561722, 0.322764, -0.432941, -0.241634, 0.095591, -0.230501, 0.611525, -0.68604, -0.585174, 0.012928, -0.298098, 0.589098, -0.528758, 0.098978, 0.11469, 0.099057, 0.085401, 0.098945, 0.093107, 0.118113, 0.118288, 0.116859, 0.087767, 0.088446, 0.123919, 0.115372, 0.428838, 0.390861, 0.350226, 0.325949, 0.108939, 0.106592]"
O=C(Cc1ccsc1)N1CCCC1(CO)CC1CC1,"[-0.560649, 0.515809, -0.287831, 0.124444, -0.171756, -0.189075, 0.077445, -0.258315, -0.224432, -0.012565, -0.137751, -0.193526, 0.197745, 0.045876, -0.539111, -0.228218, 0.007123, -0.239844, -0.246742, 0.114921, 0.120894, 0.131804, 0.150224, 0.156351, 0.062507, 0.063745, 0.08725, 0.075946, 0.088437, 0.089768, 0.054955, 0.079344, 0.349783, 0.092164, 0.091057, 0.067592, 0.109793, 0.114677, 0.108672, 0.111492]"
CCOC(=O)CC(C)CNC(=O)Nc1cccnc1Br,"[-0.366766, 0.126119, -0.303525, 0.62813, -0.550049, -0.320107, 0.065803, -0.362823, 4.8e-05, -0.463758, 0.680496, -0.578295, -0.461409, 0.180306, -0.123854, -0.134168, 0.07824, -0.33723, 0.149286, -0.120769, 0.117963, 0.115338, 0.11514, 0.061387, 0.062548, 0.120287, 0.124571, 0.056176, 0.10869, 0.111925, 0.109519, 0.088135, 0.064462, 0.304338, 0.298383, 0.138194, 0.124513, 0.092755]"
Cc1nc(C(=O)N2C(C)COC(c3ccccc3)C2C)ccc1C#N,"[-0.41605, 0.32129, -0.379835, 0.161196, 0.44942, -0.543298, -0.20896, 0.135123, -0.389806, 0.007856, -0.293091, 0.115179, 0.042964, -0.142676, -0.094367, -0.110326, -0.093422, -0.144305, 0.111512, -0.38725, -0.165621, -0.033606, -0.059978, 0.289632, -0.438806, 0.141833, 0.14301, 0.140434, 0.057327, 0.106387, 0.123157, 0.118571, 0.054334, 0.092746, 0.05928, 0.106362, 0.104002, 0.102441, 0.103484, 0.109798, 0.080439, 0.106887, 0.120637, 0.123581, 0.142374, 0.130139]"
CCC(CC)N(CCO)S(=O)(=O)c1sc(=O)[nH]c1C,"[-0.324661, -0.130754, 0.140107, -0.142423, -0.318914, -0.354946, -0.050799, 0.083515, -0.548088, 1.126367, -0.553447, -0.557475, -0.34524, 0.022239, 0.493371, -0.493981, -0.38669, 0.3282, -0.404789, 0.099166, 0.101373, 0.104108, 0.081574, 0.077184, 0.043423, 0.078574, 0.081481, 0.106028, 0.10264, 0.101813, 0.069996, 0.089131, 0.063689, 0.059183, 0.372657, 0.348551, 0.141042, 0.155084, 0.141711]"
CCCCC(O)(CC(=O)O)c1ccc(Cl)s1,"[-0.327833, -0.067572, -0.123151, -0.233162, 0.354853, -0.582951, -0.384379, 0.723555, -0.55669, -0.547, -0.042816, -0.150856, -0.1953, 0.040695, -0.075087, 0.067839, 0.100382, 0.097493, 0.097754, 0.059103, 0.065011, 0.065081, 0.066273, 0.087163, 0.092303, 0.376524, 0.142761, 0.145238, 0.424515, 0.133386, 0.146871]"
CC1CCCC(NC(=O)C(c2ccccc2)N(C)C)C1,"[-0.363075, 0.087008, -0.153164, -0.109698, -0.196689, 0.1874, -0.451985, 0.531051, -0.582632, -0.049188, 0.067915, -0.119375, -0.094115, -0.106332, -0.097123, -0.142585, -0.126549, -0.230677, -0.229518, -0.227672, 0.100861, 0.101832, 0.102701, 0.038355, 0.06909, 0.06745, 0.067743, 0.061762, 0.062034, 0.085083, 0.052587, 0.307792, 0.045073, 0.111527, 0.103404, 0.101599, 0.102235, 0.100324, 0.104372, 0.104993, 0.078419, 0.077038, 0.105818, 0.098489, 0.083452, 0.072972]"
Cn1cc(C2CC2)c2c(N)ccc(Br)c12,"[-0.225888, 0.04789, -0.147696, -0.031945, -0.016011, -0.240524, -0.230877, -0.143574, 0.279645, -0.645545, -0.26687, -0.136575, -0.013194, -0.144756, 0.069624, 0.105543, 0.122361, 0.106659, 0.125452, 0.081386, 0.114466, 0.108055, 0.110599, 0.112013, 0.30218, 0.320871, 0.120651, 0.116061]"
Ic1ccnc(N2CCOCC2)n1,"[-0.099641, 0.266287, -0.278051, 0.180223, -0.451875, 0.471023, -0.143645, -0.072715, 0.033756, -0.298305, 0.037258, -0.075908, -0.445004, 0.144043, 0.09622, 0.084659, 0.091174, 0.083288, 0.056658, 0.057595, 0.080817, 0.097102, 0.08504]"
O=C1CC(C2N=CC(c3cccs3)=N2)CN1c1cccc(F)c1,"[-0.541529, 0.535299, -0.29605, -0.007602, 0.206042, -0.355323, 0.061534, 0.202689, -0.057576, -0.131239, -0.114581, -0.163666, 0.106278, -0.414411, -0.055783, -0.166024, 0.227399, -0.228103, -0.048698, -0.257858, 0.317864, -0.164971, -0.321602, 0.131873, 0.130561, 0.085709, 0.094136, 0.118534, 0.133576, 0.127963, 0.157075, 0.08695, 0.077691, 0.117398, 0.111879, 0.139376, 0.155192]"
O=C(OC)c1cc2c([nH]c([C@@H](O)C)c2[C@@H](O)C)cc1,"[-0.542515, 0.567152, -0.252695, -0.123145, -0.100004, -0.126137, -0.024979, 0.18943, -0.33533, 0.091259, 0.266529, -0.563669, -0.421882, -0.184029, 0.306445, -0.57628, -0.415369, -0.19478, -0.108951, 0.101016, 0.100196, 0.10753, 0.104634, 0.322689, 0.057425, 0.377668, 0.131796, 0.124806, 0.124138, 0.039992, 0.366378, 0.118685, 0.117149, 0.117852, 0.128223, 0.108772]"
COC(=O)C1CC(C#N)CN1C(=O)OC(C)(C)C,"[-0.128151, -0.250709, 0.565253, -0.512397, -0.00623, -0.182375, 0.012241, 0.287397, -0.467055, -0.040316, -0.234256, 0.675577, -0.585634, -0.355282, 0.454127, -0.434284, -0.424982, -0.440134, 0.105916, 0.107497, 0.113004, 0.099875, 0.109484, 0.113604, 0.110127, 0.085346, 0.096793, 0.124088, 0.127386, 0.127771, 0.123527, 0.121415, 0.124062, 0.122255, 0.128775, 0.126286]"
O=C(OC(c1ccccc1)c1ccccn1)C1CCCO1,"[-0.499209, 0.556232, -0.31005, 0.099664, 0.045156, -0.138141, -0.093482, -0.100778, -0.09462, -0.133081, 0.204395, -0.172894, -0.031888, -0.155223, 0.099732, -0.373587, 0.072406, -0.172614, -0.150809, 0.072262, -0.309526, 0.081229, 0.106608, 0.10395, 0.100535, 0.106969, 0.110266, 0.122086, 0.110911, 0.11651, 0.084885, 0.083901, 0.09237, 0.092131, 0.083071, 0.081789, 0.061678, 0.047167]"
NC(Cc1ccc(O)cc1)c1c(O)cc(O)cc1O,"[-0.705329, 0.22626, -0.22292, 0.078553, -0.125506, -0.227397, 0.317246, -0.519035, -0.265372, -0.122834, -0.25444, 0.326218, -0.471991, -0.434646, 0.381084, -0.504106, -0.464431, 0.33233, -0.483703, 0.278583, 0.27564, 0.051764, 0.092294, 0.087191, 0.103833, 0.128163, 0.402824, 0.121709, 0.103376, 0.399241, 0.148324, 0.408054, 0.140258, 0.398767]"
BrC1COP(O)(c2ccccc2)=NC1,"[-0.222571, 0.025023, 0.069931, -0.435047, 1.14181, -0.6478, -0.213059, -0.069318, -0.095743, -0.074358, -0.092484, -0.055833, -0.789465, 0.058204, 0.108023, 0.08403, 0.08256, 0.427066, 0.114531, 0.109762, 0.10778, 0.107804, 0.116148, 0.071186, 0.071817]"
CCNC1CCN(c2cccc(Cl)c2F)C1=O,"[-0.354848, 0.074336, -0.449588, 0.045085, -0.198189, -0.014645, -0.155986, 0.08862, -0.173757, -0.082425, -0.149208, 0.045006, -0.096593, 0.157526, -0.111785, 0.464445, -0.527417, 0.112005, 0.113298, 0.100561, 0.026342, 0.060235, 0.246856, 0.080713, 0.093152, 0.091083, 0.074756, 0.073956, 0.122179, 0.114039, 0.130249]"
CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)C1c1ccccn1,"[-0.366579, 0.124496, -0.289704, 0.600051, -0.519944, -0.239651, 0.383572, -0.425906, -0.425314, 0.252239, -0.185588, 0.458335, -0.496049, -0.250257, -0.104597, -0.200512, -0.044364, 0.232667, -0.179221, -0.030747, -0.155231, 0.100423, -0.376084, 0.118355, 0.11512, 0.117156, 0.070624, 0.067085, 0.11997, 0.14797, 0.144377, 0.137903, 0.108212, 0.106156, 0.081121, 0.07768, 0.103915, 0.10204, 0.098301, 0.113118, 0.108933, 0.115652, 0.084275]"
CCN(c1ccccc1)c1c(CNC)c(C)nn1C,"[-0.361397, 0.030424, -0.197259, 0.19504, -0.213822, -0.075691, -0.147875, -0.07648, -0.198072, 0.123424, -0.19003, 0.019819, -0.40206, -0.17953, 0.199019, -0.373987, -0.404999, 0.131725, -0.236413, 0.107782, 0.111972, 0.118364, 0.072853, 0.065394, 0.110228, 0.10236, 0.100033, 0.104438, 0.112787, 0.075282, 0.063793, 0.230024, 0.096447, 0.093421, 0.065355, 0.130888, 0.125812, 0.118667, 0.107471, 0.114731, 0.13006]"
Cn1c(=O)c2nc(NCCCN)n(C)c2n(C)c1=O,"[-0.20259, -0.187712, 0.474565, -0.566127, -0.108105, -0.50295, 0.405921, -0.461723, 0.031754, -0.193684, 0.07336, -0.721076, -0.057476, -0.217862, 0.191, -0.117483, -0.21651, 0.570088, -0.597248, 0.120421, 0.122394, 0.115207, 0.296814, 0.055459, 0.069397, 0.087741, 0.082182, 0.056859, 0.058817, 0.294189, 0.280724, 0.129692, 0.128871, 0.122043, 0.126834, 0.135172, 0.121043]"
Cn1c(Br)cc2c1CCOC1CCCC21,"[-0.209991, -0.007272, 0.086379, -0.112795, -0.308075, -0.060939, 0.05719, -0.212076, 0.084794, -0.343805, 0.198263, -0.190153, -0.114496, -0.141732, -0.047769, 0.110156, 0.110887, 0.12226, 0.144314, 0.094443, 0.09764, 0.044024, 0.065594, 0.025275, 0.075342, 0.083841, 0.064125, 0.065369, 0.07513, 0.074427, 0.069649]"
Brc1ccc(S(=O)(=O)C2SC(=O)NC2=O)cc1,"[-0.104057, 0.138242, -0.128966, -0.060883, -0.123581, 1.055557, -0.54324, -0.542008, -0.298428, -0.045894, 0.528126, -0.457843, -0.469073, 0.597266, -0.46995, -0.045953, -0.128347, 0.142831, 0.132793, 0.18256, 0.376389, 0.128409, 0.136049]"
COc1ccnc(Cn2c(C)c(C)oc2=O)c1OC,"[-0.135489, -0.174617, 0.191916, -0.282205, 0.100212, -0.370654, 0.131107, -0.058781, -0.203582, 0.054316, -0.359039, 0.16393, -0.383311, -0.289865, 0.636458, -0.575865, 0.048661, -0.1802, -0.131211, 0.103283, 0.103648, 0.113365, 0.133043, 0.08917, 0.094474, 0.112217, 0.117601, 0.135488, 0.127969, 0.145166, 0.128391, 0.126308, 0.097829, 0.099299, 0.090967]"
CC(C)n1nc(C(F)(F)F)c2c1CCCC2CC#N,"[-0.392144, 0.193717, -0.388762, 0.106763, -0.31701, -0.106492, 0.756365, -0.255513, -0.241907, -0.241124, -0.092442, 0.090228, -0.178476, -0.112925, -0.162482, 0.029373, -0.199058, 0.339258, -0.482776, 0.121147, 0.127505, 0.11484, 0.073003, 0.121009, 0.127831, 0.112993, 0.094809, 0.09407, 0.085879, 0.075075, 0.08904, 0.08366, 0.074916, 0.129708, 0.129922]"
COCCNC1(c2nccs2)CCN(C2CC2)C1,"[-0.135418, -0.244659, 0.037024, -0.018478, -0.451552, 0.197672, 0.1224, -0.347403, 0.027112, -0.228319, 0.047734, -0.219727, -0.011086, -0.220663, 0.089028, -0.260309, -0.266465, -0.089997, 0.078075, 0.095792, 0.076941, 0.053249, 0.055806, 0.069077, 0.05751, 0.24089, 0.110983, 0.159605, 0.082101, 0.096535, 0.057003, 0.074793, 0.047854, 0.108514, 0.116078, 0.109787, 0.115399, 0.092429, 0.074681]"
Cc1nc(N)n(C(=O)c2cc(C)n(C(C)C)c2C)n1,"[-0.413344, 0.409244, -0.608317, 0.520743, -0.664787, -0.071907, 0.509206, -0.524735, -0.204964, -0.290919, 0.176784, -0.380209, -0.092005, 0.217779, -0.39118, -0.391904, 0.205427, -0.409134, -0.381477, 0.140458, 0.140934, 0.139989, 0.347053, 0.356011, 0.125751, 0.137748, 0.114685, 0.118163, 0.055351, 0.115126, 0.120293, 0.121974, 0.115032, 0.117123, 0.123485, 0.144672, 0.126955, 0.124896]"
CC(C)(C)c1ncsc1NS(=O)(=O)CC1CCCO1,"[-0.384703, 0.2339, -0.378274, -0.370473, 0.060532, -0.325843, -0.009134, 0.017955, 0.094343, -0.530931, 1.2265, -0.57141, -0.565645, -0.391216, 0.231748, -0.190614, -0.15528, 0.069697, -0.324435, 0.113238, 0.109793, 0.100524, 0.103696, 0.115415, 0.116361, 0.106468, 0.107799, 0.107253, 0.136106, 0.322327, 0.159417, 0.148683, 0.054012, 0.094073, 0.093592, 0.078335, 0.086172, 0.06252, 0.047497]"
CC(C)(C)c1ccccc1NC(=O)CC1(C(=O)O)CC1,"[-0.379246, 0.23893, -0.399343, -0.387369, -0.036256, -0.129503, -0.090142, -0.085749, -0.174253, 0.157434, -0.439677, 0.582666, -0.568876, -0.303019, 0.016325, 0.636789, -0.523907, -0.529073, -0.235609, -0.235667, 0.109526, 0.114693, 0.119278, 0.100146, 0.124629, 0.113666, 0.117026, 0.113873, 0.112594, 0.112518, 0.109394, 0.112551, 0.129912, 0.295167, 0.107893, 0.140592, 0.34374, 0.127113, 0.128125, 0.129626, 0.123487]"
S1C(c2cc(OC)c(OC)c(OC)c2)N(c2ncccc2)C(=O)C1,"[-0.114537, 0.078748, 0.077651, -0.288288, 0.185541, -0.197808, -0.12945, 0.000883, -0.215228, -0.141568, 0.187092, -0.19508, -0.133453, -0.284955, -0.230684, 0.352231, -0.381298, 0.101946, -0.172208, -0.027736, -0.223781, 0.551317, -0.511431, -0.285095, 0.088403, 0.128738, 0.098649, 0.102357, 0.086604, 0.096813, 0.096064, 0.108412, 0.101633, 0.099633, 0.0897, 0.135417, 0.088691, 0.11894, 0.116838, 0.141432, 0.154706, 0.144161]"
O=c1c2ccccc2nc2n1n1cnnc1c1ccccc21,"[-0.487162, 0.465526, -0.135534, -0.073989, -0.102988, -0.057646, -0.161016, 0.233952, -0.434855, 0.301397, -0.062994, 0.076268, 0.045625, -0.247484, -0.279709, 0.180569, 0.008477, -0.101876, -0.066282, -0.086836, -0.08696, -0.029235, 0.118801, 0.116509, 0.11435, 0.128861, 0.151658, 0.122381, 0.11723, 0.11727, 0.115691]"
CCc1cnc2c(c1NC(C)COC)c(=O)n(C)c(=O)n2C,"[-0.326642, -0.103747, -0.091623, 0.063625, -0.441167, 0.327382, -0.311718, 0.262429, -0.351373, 0.199392, -0.390779, -0.000354, -0.280524, -0.127946, 0.493069, -0.506724, -0.197398, -0.203927, 0.573506, -0.569603, -0.148095, -0.203549, 0.100888, 0.106423, 0.104093, 0.088668, 0.076358, 0.091426, 0.277013, 0.05985, 0.114482, 0.116804, 0.123499, 0.066252, 0.059353, 0.07702, 0.077061, 0.096225, 0.115533, 0.113196, 0.124978, 0.125912, 0.110919, 0.109812]"
CC1CN(Cc2ccco2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1,"[-0.357772, 0.034641, -0.062098, -0.185121, -0.087477, 0.187369, -0.250863, -0.202997, 0.022845, -0.155205, 0.389538, -0.545269, 0.27375, -0.192366, 0.464089, -0.555721, -0.199203, -0.193391, 0.568427, -0.581665, -0.141766, -0.190303, -0.068154, -0.041353, 0.115669, 0.109408, 0.114541, 0.072202, 0.074593, 0.084753, 0.106801, 0.095526, 0.15493, 0.142269, 0.116244, 0.110755, 0.122865, 0.112856, 0.128592, 0.112513, 0.114284, 0.098248, 0.083016]"
C#CCN(CCC(=O)O)c1nnc(COC)s1,"[-0.342912, -0.006165, -0.001755, -0.146282, 0.000652, -0.31395, 0.713287, -0.577682, -0.553801, 0.234873, -0.290178, -0.229897, 0.114135, 0.005302, -0.249719, -0.134279, -0.022219, 0.251832, 0.108415, 0.122934, 0.086865, 0.086118, 0.137568, 0.127191, 0.427533, 0.093553, 0.087579, 0.102979, 0.081455, 0.086567]"
c1ccc2c(c1)Cn1cccc1C(N1CCNCC1)=N2,"[-0.1236, -0.092194, -0.178854, 0.195637, -0.01836, -0.141462, -0.056768, 0.025035, -0.094457, -0.207119, -0.205279, 0.001572, 0.287357, -0.154338, -0.067762, -0.006251, -0.429575, -0.015262, -0.048896, -0.469586, 0.101926, 0.103437, 0.1165, 0.103755, 0.106233, 0.084983, 0.118881, 0.128746, 0.133133, 0.063092, 0.079271, 0.074271, 0.065621, 0.233985, 0.073121, 0.063113, 0.06733, 0.082761]"
CN1C2Cc3ccccc3C1(O)c1ccccc1C2,"[-0.221754, -0.28302, 0.135086, -0.22831, 0.092159, -0.156643, -0.101773, -0.108722, -0.124494, -0.079298, 0.362664, -0.567078, -0.04154, -0.112585, -0.112525, -0.101586, -0.15972, 0.088403, -0.216571, 0.078682, 0.098612, 0.11316, 0.052626, 0.089164, 0.097055, 0.10821, 0.101258, 0.103724, 0.106498, 0.386251, 0.107877, 0.102874, 0.09893, 0.107053, 0.092952, 0.092383]"
COC(=O)C(C)Sc1nc2ccccc2n1C(C)C(=O)OC,"[-0.122772, -0.251297, 0.589482, -0.515594, -0.067366, -0.348227, -0.094978, 0.243371, -0.458187, 0.152988, -0.154474, -0.112549, -0.103696, -0.169971, 0.099286, -0.113312, 0.039714, -0.367527, 0.561895, -0.521485, -0.222292, -0.125575, 0.108029, 0.104624, 0.112641, 0.114348, 0.126317, 0.125185, 0.122615, 0.1232, 0.103493, 0.106908, 0.113142, 0.08143, 0.13674, 0.122421, 0.129518, 0.114077, 0.111069, 0.106808]"
COc1ccc(-c2nc3ccccc3n2OCC(=O)O)cc1,"[-0.136368, -0.209346, 0.272814, -0.22489, -0.077395, -0.036453, 0.241858, -0.453032, 0.153888, -0.152965, -0.113996, -0.101572, -0.166208, 0.045432, 0.005961, -0.147114, -0.11708, 0.656044, -0.537388, -0.540547, -0.054778, -0.244061, 0.099382, 0.100927, 0.112837, 0.13393, 0.114681, 0.123619, 0.106481, 0.105679, 0.121837, 0.13826, 0.117096, 0.420753, 0.114821, 0.126897]"
CCC(C)(NC(=O)c1cc(C)sc1Br)C(=O)OC,"[-0.318431, -0.153144, 0.194115, -0.408865, -0.451903, 0.565564, -0.574773, -0.074149, -0.217583, 0.111143, -0.358718, 0.042994, -0.028089, -0.031, 0.53873, -0.499591, -0.238699, -0.124351, 0.108457, 0.110333, 0.103733, 0.085756, 0.083272, 0.116776, 0.129841, 0.122102, 0.296803, 0.144757, 0.136459, 0.130606, 0.127213, 0.114825, 0.10696, 0.108857]"
NC(=O)c1c(I)cccc1OC1CC1,"[-0.696829, 0.629104, -0.565756, -0.193076, 0.061783, -0.089755, -0.164811, -0.041785, -0.230177, 0.259881, -0.237807, 0.162437, -0.258455, -0.270285, 0.353229, 0.343063, 0.120379, 0.113191, 0.126943, 0.068656, 0.13602, 0.117729, 0.132207, 0.124113]"
NCC(c1nc2ccccc2o1)N1CCCc2ccccc21,"[-0.681762, 0.021365, -0.009546, 0.373265, -0.445259, 0.12586, -0.151939, -0.116533, -0.088601, -0.192275, 0.17988, -0.217466, -0.191518, -0.026714, -0.142385, -0.154983, 0.012637, -0.145724, -0.146474, -0.091735, -0.209745, 0.138124, 0.283493, 0.289482, 0.079123, 0.049792, 0.087632, 0.129418, 0.109889, 0.109695, 0.13768, 0.062516, 0.074178, 0.082323, 0.082587, 0.080023, 0.084778, 0.105648, 0.100514, 0.10291, 0.109849]"
Brc1ccc(N2CCNCC2)c2occc12,"[-0.13988, 0.040807, -0.143346, -0.202326, 0.091601, -0.129518, -0.047634, 0.001567, -0.442573, -0.013722, -0.063192, 0.111026, -0.156529, 0.056601, -0.245766, -0.022475, 0.121818, 0.117166, 0.067182, 0.087445, 0.052626, 0.062573, 0.241279, 0.059786, 0.081408, 0.078622, 0.064871, 0.122617, 0.147968]"
C=CCN1C(=O)CSc2nnc(COc3ccc(OC)cc3)n21,"[-0.301649, -0.061839, -0.05123, -0.104281, 0.510591, -0.482215, -0.288201, 0.022512, 0.141161, -0.272194, -0.287281, 0.186776, -0.006563, -0.249689, 0.218467, -0.176282, -0.187648, 0.236637, -0.222979, -0.130597, -0.218484, -0.200151, -0.000548, 0.140349, 0.140007, 0.098605, 0.091569, 0.112542, 0.153429, 0.175951, 0.1081, 0.105735, 0.131297, 0.128734, 0.091645, 0.094385, 0.108305, 0.122635, 0.122401]"
ClCCSc1oc(Cc2cc([N+]([O-])=O)ccc2)nn1,"[-0.148578, -0.034812, -0.152301, -0.037759, 0.280519, -0.231737, 0.386528, -0.264746, 0.123907, -0.172304, 0.050116, 0.579919, -0.386703, -0.38624, -0.125119, -0.065068, -0.110517, -0.299106, -0.291123, 0.115146, 0.110208, 0.117723, 0.142532, 0.142559, 0.143302, 0.137146, 0.134779, 0.120801, 0.120926]"
N=C(N)c1ccc(-n2c(N)nc3cccnc23)nc1,"[-0.774644, 0.50709, -0.707079, -0.071939, -0.046771, -0.210926, 0.364557, -0.217304, 0.543761, -0.657385, -0.565524, 0.134136, -0.123095, -0.168466, 0.057185, -0.370168, 0.23593, -0.375166, 0.099811, 0.318498, 0.333603, 0.339764, 0.1187, 0.128281, 0.357578, 0.32709, 0.127106, 0.118785, 0.083664, 0.092928]"
CCC(C(=O)OCC(=O)NC)n1nnc(-c2ccc(Cl)cc2)n1,"[-0.321174, -0.106688, -0.058346, 0.569821, -0.501545, -0.249185, -0.070536, 0.530001, -0.559148, -0.379138, -0.156479, 0.234507, -0.132022, -0.271427, 0.248301, 0.012383, -0.084526, -0.15645, 0.162676, -0.136712, -0.153938, -0.082373, -0.318481, 0.114308, 0.106058, 0.108895, 0.100239, 0.091544, 0.125522, 0.111688, 0.10782, 0.304014, 0.093213, 0.116289, 0.096977, 0.11885, 0.132705, 0.13293, 0.119431]"
Cc1cc(C)c(N2C(=O)C(C)(C)CS2(=O)=O)c(C)c1,"[-0.376021, 0.182749, -0.236125, 0.117453, -0.369994, 0.045766, -0.347022, 0.480864, -0.495028, 0.142022, -0.379459, -0.378851, -0.367635, 1.180805, -0.557094, -0.556563, 0.121284, -0.374781, -0.238648, 0.119546, 0.1225, 0.119192, 0.115315, 0.123604, 0.119537, 0.124957, 0.119769, 0.126623, 0.125422, 0.124763, 0.11987, 0.126527, 0.167055, 0.164894, 0.12608, 0.121088, 0.124308, 0.115228]"
NCCc1nc2cccc(F)c2n1-c1ccccc1N,"[-0.698755, 0.097232, -0.241484, 0.336386, -0.4892, 0.169221, -0.18887, -0.083691, -0.254998, 0.226278, -0.149466, -0.039086, -0.111343, 0.042218, -0.144013, -0.141884, -0.071099, -0.221918, 0.241952, -0.65485, 0.284464, 0.285958, 0.03686, 0.065238, 0.113683, 0.103755, 0.124723, 0.108176, 0.140782, 0.124816, 0.103499, 0.10607, 0.123029, 0.333468, 0.322851]"
Cc1nc(C(C)(C)OCC(=O)N(C)Cc2ccc(Cl)s2)n[nH]1,"[-0.422885, 0.397462, -0.510525, 0.253383, 0.321845, -0.427977, -0.42093, -0.297373, -0.054774, 0.479475, -0.535721, -0.154715, -0.221932, -0.057089, 0.012489, -0.170964, -0.189173, 0.046524, -0.071943, 0.053638, -0.324351, -0.188597, 0.150327, 0.139537, 0.140537, 0.129212, 0.117224, 0.132902, 0.129528, 0.118215, 0.131516, 0.083823, 0.085193, 0.095904, 0.119391, 0.105511, 0.098512, 0.105971, 0.134352, 0.146582, 0.319894]"
Cc1cc(S(=O)(=O)Nc2c(F)cccc2Cl)c(C)o1,"[-0.40528, 0.286591, -0.265481, -0.281794, 1.209848, -0.586856, -0.581047, -0.548095, 0.064657, 0.23217, -0.133183, -0.230471, -0.047094, -0.176904, 0.092469, -0.096001, 0.334746, -0.420063, -0.194064, 0.133918, 0.140053, 0.142629, 0.159306, 0.328, 0.144661, 0.118386, 0.134009, 0.148772, 0.148202, 0.147916]"
Cc1ccc(O)c(CN2CCC(C(C)N)CC2)n1,"[-0.400705, 0.282035, -0.184724, -0.197565, 0.224599, -0.47722, 0.13519, -0.090878, -0.199643, -0.022088, -0.179968, -0.030142, 0.226364, -0.384476, -0.736052, -0.173818, -0.017576, -0.399684, 0.120965, 0.122876, 0.121338, 0.122788, 0.125939, 0.396475, 0.059491, 0.081719, 0.037761, 0.068028, 0.072725, 0.071912, 0.04924, 0.031598, 0.109655, 0.110291, 0.108821, 0.28297, 0.282322, 0.07579, 0.077189, 0.051593, 0.044869]"
CC(C)C(CN(C)C)NS(=O)(=O)c1c[nH]nc1N,"[-0.358509, 0.074083, -0.364057, 0.12375, -0.095122, -0.127237, -0.22844, -0.218311, -0.576508, 1.204283, -0.603475, -0.596061, -0.359511, 0.037395, -0.084259, -0.399561, 0.404638, -0.64253, 0.104126, 0.1036, 0.114893, 0.054065, 0.10563, 0.107438, 0.103745, 0.050447, 0.049773, 0.073408, 0.094597, 0.074109, 0.095999, 0.094107, 0.072, 0.083879, 0.29854, 0.138327, 0.320408, 0.33043, 0.339906]"
COc1ccc(Cl)cc1S(=O)(=O)CCC#N,"[-0.133928, -0.187641, 0.265574, -0.203656, -0.101496, 0.133449, -0.131254, -0.144386, -0.190007, 1.110563, -0.581151, -0.580694, -0.29686, -0.132423, 0.340616, -0.469426, 0.10436, 0.120021, 0.104265, 0.132904, 0.134016, 0.129392, 0.146543, 0.146004, 0.14348, 0.141734]"
CN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)C1CCNC1,"[-0.222598, -0.144652, 0.393059, -0.536885, 0.290801, -0.429498, -0.410241, -0.288647, 0.279651, -0.192995, -0.139223, 0.123891, -0.167412, -0.141457, -0.198564, 0.1072, -0.214173, 0.013537, -0.438283, -0.045364, 0.106494, 0.12154, 0.099553, 0.121363, 0.129454, 0.14293, 0.136124, 0.133753, 0.119831, 0.117465, 0.124123, 0.124387, 0.135841, 0.070806, 0.087462, 0.089488, 0.069712, 0.048834, 0.239848, 0.06228, 0.080564]"
Cc1cc(NC(N)c2cccc3ccccc23)no1,"[-0.410932, 0.319744, -0.419944, 0.347966, -0.423926, 0.304286, -0.726751, -0.021527, -0.129142, -0.100577, -0.150142, 0.069846, -0.150484, -0.098549, -0.093621, -0.137214, 0.028987, -0.37257, -0.102507, 0.142161, 0.141305, 0.142598, 0.172996, 0.304276, 0.042075, 0.295552, 0.296287, 0.099733, 0.107206, 0.109014, 0.109032, 0.104651, 0.107423, 0.092749]"
Cc1nc(C2CN(C)C3=C2C(Br)=NC3)no1,"[-0.441352, 0.485233, -0.525528, 0.317457, -0.030519, -0.0435, -0.024492, -0.225358, 0.159008, -0.218252, 0.236472, -0.101922, -0.478561, -0.053385, -0.287695, -0.108079, 0.16199, 0.159146, 0.161333, 0.103011, 0.085603, 0.088988, 0.098335, 0.124621, 0.11292, 0.120954, 0.123572]"
Cc1nnc(NC(=O)Cn2nnc(CO)c2C)s1,"[-0.397323, 0.244335, -0.236612, -0.269392, 0.279332, -0.425535, 0.577262, -0.499736, -0.189765, 0.09739, -0.165766, -0.271808, 0.008195, 0.093075, -0.553302, 0.129033, -0.385772, -0.030151, 0.148057, 0.148046, 0.154822, 0.346614, 0.132118, 0.129984, 0.065686, 0.080742, 0.378151, 0.132899, 0.140825, 0.138597]"
COCCn1c(C2(N)CCCC2)nc2ccccc12,"[-0.131446, -0.252641, 0.03365, -0.049628, -0.100225, 0.224667, 0.254011, -0.712106, -0.1898, -0.111827, -0.119275, -0.193331, -0.496648, 0.149338, -0.160629, -0.122042, -0.112483, -0.185161, 0.081172, 0.081563, 0.10148, 0.080581, 0.056725, 0.05498, 0.091918, 0.092422, 0.288038, 0.284726, 0.069502, 0.09849, 0.069896, 0.067983, 0.075142, 0.06173, 0.098258, 0.080978, 0.118912, 0.102578, 0.104424, 0.114076]"
O=C1OC2C(C(O)C3(C)C(O)CC(OC(=O)C)C3C(C)C2)C1C,"[-0.537766, 0.597456, -0.319837, 0.184181, -0.124866, 0.189982, -0.547535, 0.033137, -0.374871, 0.217482, -0.556993, -0.281182, 0.195312, -0.32522, 0.686102, -0.560414, -0.502417, -0.115936, 0.059156, -0.364348, -0.226666, -0.087384, -0.338839, 0.054732, 0.078609, 0.021213, 0.378065, 0.111153, 0.117216, 0.10776, 0.026981, 0.378828, 0.105209, 0.103861, 0.054185, 0.161182, 0.161015, 0.150231, 0.075691, 0.058489, 0.107278, 0.10991, 0.104019, 0.089717, 0.093311, 0.112778, 0.110886, 0.115834, 0.113314]"
O=C1Cc2c(cccc2N2CCN(Cc3ccccc3)CC2)N1,"[-0.576743, 0.599227, -0.292932, -0.092254, 0.199521, -0.247407, -0.066176, -0.241869, 0.15083, -0.181098, -0.035249, -0.051691, -0.211762, -0.077536, 0.088997, -0.157049, -0.095572, -0.11016, -0.096109, -0.139074, -0.053379, -0.048826, -0.431094, 0.143895, 0.135082, 0.121925, 0.104556, 0.10594, 0.084996, 0.064809, 0.057652, 0.07074, 0.079177, 0.053145, 0.103856, 0.101985, 0.101005, 0.103144, 0.103544, 0.065237, 0.087112, 0.078101, 0.060475, 0.341027]"
C#CC=C(C)Nc1cc(Br)cnc1C,"[-0.424996, 0.059023, -0.282169, 0.303171, -0.399882, -0.370134, 0.14349, -0.190205, 0.072087, -0.119517, 0.015498, -0.344763, 0.227585, -0.398393, 0.24689, 0.135812, 0.134714, 0.138376, 0.134176, 0.289584, 0.136401, 0.10354, 0.126483, 0.127349, 0.135879]"
O=C(C[N+]12CCN(CC1)CC2)NCCc1ccc(Cl)cc1Cl,"[-0.540059, 0.540278, -0.216186, 0.185085, -0.093477, -0.053286, -0.204909, -0.059538, -0.091938, -0.052579, -0.091592, -0.394153, 0.033464, -0.193179, 0.038825, -0.108662, -0.1613, 0.171014, -0.118082, -0.220862, 0.114867, -0.108506, 0.142225, 0.13582, 0.107514, 0.123343, 0.095621, 0.098915, 0.099883, 0.09975, 0.112245, 0.115177, 0.09488, 0.097525, 0.11225, 0.119835, 0.314673, 0.067166, 0.094105, 0.086785, 0.101593, 0.12293, 0.132706, 0.149833]"
Cn1nncc1CN1CCC(C)(c2ccccc2)CC1,"[-0.247504, 0.148151, -0.188441, -0.248086, -0.125887, 0.07259, -0.078246, -0.183665, -0.021635, -0.198683, 0.157303, -0.379859, 0.05845, -0.159461, -0.098069, -0.115831, -0.095961, -0.146909, -0.194417, -0.023038, 0.121205, 0.141122, 0.122843, 0.145579, 0.062101, 0.096564, 0.056501, 0.052056, 0.088846, 0.079566, 0.107284, 0.109035, 0.106947, 0.101356, 0.100966, 0.100885, 0.099485, 0.105166, 0.083583, 0.078382, 0.068568, 0.04116]"
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1S,"[-0.581118, 0.561127, -0.475603, 0.656172, -0.595967, -0.196513, 0.304485, -0.309335, 0.215992, -0.579952, 0.088258, 0.03913, -0.456837, 1.543695, -0.858653, -0.683813, -0.708889, -0.320679, 0.088306, -0.149241, -0.218569, 0.370037, 0.069683, 0.13366, 0.128718, 0.07512, 0.391566, 0.076135, 0.08569, 0.090107, 0.470546, 0.47393, 0.108364, 0.164447]"
ClC1=C(n2nnc(CO)c2)C(NC(=O)c2ccccc2)OC1=O,"[0.011056, -0.11531, 0.049115, 0.140939, -0.096681, -0.237187, 0.121055, 0.078622, -0.534841, -0.143061, 0.28525, -0.47513, 0.560899, -0.524919, -0.045312, -0.113667, -0.09062, -0.092685, -0.092361, -0.111605, -0.311721, 0.566798, -0.483594, 0.074775, 0.074032, 0.383583, 0.143501, 0.103946, 0.315931, 0.120355, 0.110482, 0.107558, 0.111046, 0.109748]"
COc1ccc(S(=O)(=O)NC(c2ccccc2N)C(C)C)cc1,"[-0.13329, -0.20261, 0.283353, -0.204412, -0.047403, -0.148093, 1.158034, -0.586409, -0.573413, -0.573394, 0.122479, -0.074506, -0.118628, -0.15164, -0.086776, -0.229332, 0.266367, -0.677708, 0.08253, -0.36145, -0.363002, -0.043149, -0.236898, 0.100603, 0.100096, 0.11392, 0.138058, 0.118793, 0.309642, 0.052586, 0.102037, 0.097854, 0.102495, 0.116258, 0.316994, 0.307374, 0.047267, 0.103914, 0.108324, 0.101667, 0.104141, 0.105189, 0.101793, 0.119238, 0.131109]"
Nc1nc2c(n1C1CCNC1)CCC(C(=O)O)C2,"[-0.70709, 0.456067, -0.58128, 0.118711, 0.003102, -0.158147, 0.136975, -0.210275, 0.015348, -0.435137, -0.054652, -0.160277, -0.133218, -0.106011, 0.674878, -0.564176, -0.564927, -0.184064, 0.336026, 0.320932, 0.057319, 0.093236, 0.086434, 0.048092, 0.071301, 0.240877, 0.080148, 0.068187, 0.077143, 0.089528, 0.087904, 0.085929, 0.098139, 0.422814, 0.09942, 0.090743]"
O=C1N2C(c3cc(OC)ccc3)C(C)CCC2C(=O)N(C)C1C(C)C,"[-0.537604, 0.468809, -0.219463, 0.054209, 0.078282, -0.25854, 0.270167, -0.217971, -0.129681, -0.252038, -0.057597, -0.178654, 0.03893, -0.3605, -0.155578, -0.166497, 0.010837, 0.455413, -0.550409, -0.146559, -0.212665, -0.030788, 0.092022, -0.366646, -0.364779, 0.074832, 0.115669, 0.108065, 0.094204, 0.094314, 0.118185, 0.105067, 0.109945, 0.059407, 0.107429, 0.104203, 0.107208, 0.084942, 0.079063, 0.095561, 0.088276, 0.070708, 0.121991, 0.102182, 0.111217, 0.087999, 0.05328, 0.104189, 0.113161, 0.106857, 0.099826, 0.115927, 0.103591]"
Cc1oc(-c2ccccc2)nc1CN1c2ccnn2C(C)CC1C,"[-0.397107, 0.207977, -0.218213, 0.339882, -0.008728, -0.104652, -0.097181, -0.092191, -0.096048, -0.114905, -0.448781, 0.051016, -0.046273, -0.216815, 0.214766, -0.377536, 0.000447, -0.36074, 0.043003, 0.169841, -0.384438, -0.240722, 0.168932, -0.399721, 0.138407, 0.1339, 0.145798, 0.11274, 0.111245, 0.106003, 0.109724, 0.110613, 0.104284, 0.069816, 0.143688, 0.114522, 0.047757, 0.120761, 0.114879, 0.120951, 0.104725, 0.097366, 0.050965, 0.122724, 0.108235, 0.119084]"
Fc1cccc(C2(Cn3ccnc3C3CCOC3)CCOCC2)c1,"[-0.168068, 0.315223, -0.245041, -0.044742, -0.170366, 0.084267, 0.097779, -0.083686, -0.019019, -0.130785, -0.057427, -0.452407, 0.240151, -0.061724, -0.184391, 0.076552, -0.312256, 0.048927, -0.227512, 0.07497, -0.312845, 0.074131, -0.219018, -0.284732, 0.142222, 0.107266, 0.104482, 0.078677, 0.071806, 0.113589, 0.115721, 0.075972, 0.088877, 0.083208, 0.059766, 0.04379, 0.053449, 0.070422, 0.100754, 0.094633, 0.06783, 0.044771, 0.042841, 0.067703, 0.097994, 0.101071, 0.135176]"
COc1nccnc1N1CCCC2(C1)C(=O)N(C)c1ccccc12,"[-0.128751, -0.191194, 0.297017, -0.383414, 0.009302, 0.002241, -0.353079, 0.197422, -0.152428, -0.026472, -0.135121, -0.152373, -0.001327, -0.052925, 0.462925, -0.526112, -0.120659, -0.198513, 0.130983, -0.200641, -0.086898, -0.130681, -0.119566, -0.037861, 0.099824, 0.108328, 0.102091, 0.096182, 0.095975, 0.082007, 0.051922, 0.082507, 0.070187, 0.089616, 0.086659, 0.068533, 0.089044, 0.109649, 0.124796, 0.108458, 0.117683, 0.105794, 0.10369, 0.10518]"
COc1ccc2c(c1)C1(CCCc3ccccc31)NC2,"[-0.128321, -0.218135, 0.257969, -0.25577, -0.115813, 0.006971, 0.018738, -0.252964, 0.197206, -0.194114, -0.116398, -0.161998, 0.067023, -0.161414, -0.103771, -0.114479, -0.129907, -0.012586, -0.472898, -0.015783, 0.093514, 0.094621, 0.107314, 0.117853, 0.110091, 0.125535, 0.083441, 0.086265, 0.074883, 0.072988, 0.081979, 0.080469, 0.101017, 0.096856, 0.102473, 0.102787, 0.246475, 0.07056, 0.057322]"
Cc1ccc(Nc2cc(C)n3c(=O)n(CC4CCCO4)nc3n2)cc1,"[-0.376511, 0.151444, -0.144372, -0.179238, 0.211273, -0.383926, 0.45235, -0.388146, 0.36387, -0.412574, -0.24897, 0.537939, -0.559921, -0.027232, -0.104006, 0.182082, -0.187268, -0.15313, 0.075662, -0.328677, -0.440121, 0.4379, -0.536296, -0.184039, -0.147732, 0.119455, 0.11782, 0.1189, 0.112147, 0.121933, 0.315731, 0.145395, 0.149773, 0.149621, 0.142054, 0.100608, 0.092901, 0.047475, 0.086509, 0.085196, 0.081476, 0.076743, 0.053479, 0.04003, 0.124139, 0.108251]"
Cn1c(=O)c2ncn(CC3CCCCC3)c2n(C)c1=O,"[-0.202585, -0.195567, 0.476305, -0.516483, -0.100881, -0.373634, 0.094837, -0.037185, -0.061116, 0.016768, -0.163822, -0.123193, -0.126105, -0.12242, -0.16425, 0.186741, -0.144407, -0.207825, 0.572142, -0.569019, 0.114527, 0.126882, 0.112436, 0.111102, 0.079052, 0.081563, 0.067156, 0.069219, 0.076825, 0.067292, 0.069989, 0.067765, 0.070788, 0.06739, 0.069801, 0.076925, 0.069218, 0.135415, 0.114626, 0.113726]"
C=CCON=C(C#N)C(=O)NCC1=NO[C@H](c2ccccc2)C1,"[-0.31434, -0.074737, 0.035609, -0.091059, -0.111931, 0.025459, 0.272101, -0.37309, 0.501183, -0.513837, -0.389799, -0.021689, 0.1845, -0.23917, -0.165059, 0.161036, 0.035362, -0.139225, -0.091312, -0.104093, -0.093419, -0.150015, -0.25748, 0.14107, 0.142196, 0.105294, 0.088155, 0.10189, 0.292804, 0.101782, 0.111722, 0.068816, 0.110908, 0.106436, 0.101697, 0.10471, 0.106646, 0.114609, 0.116266]"
CN1CC2=C(C1=O)C(c1ccccc1)NC(=O)N2C,"[-0.202743, -0.171347, -0.098455, 0.167257, -0.259159, 0.474563, -0.542467, 0.165894, 0.039282, -0.148263, -0.094049, -0.111121, -0.08936, -0.138279, -0.46859, 0.628066, -0.602323, -0.122508, -0.215209, 0.102659, 0.090968, 0.114687, 0.105037, 0.108541, 0.067407, 0.100769, 0.103384, 0.10354, 0.104513, 0.11145, 0.32219, 0.11029, 0.133143, 0.110234]"
O=c1[nH]cnc(-c2occc2)c1N(C=O)Cc1ccc(OC)cc1,"[-0.552608, 0.494047, -0.364682, 0.268839, -0.417931, 0.148541, 0.148217, -0.135621, 0.054145, -0.200334, -0.18753, -0.060292, -0.134114, 0.390882, -0.504559, -0.065401, 0.033281, -0.095792, -0.214669, 0.259062, -0.219616, -0.125996, -0.247274, -0.118989, 0.341701, 0.09815, 0.120829, 0.147916, 0.154354, 0.05442, 0.100479, 0.07937, 0.105669, 0.125612, 0.108125, 0.095053, 0.092297, 0.11895, 0.105466]"
CC(=O)NC(NCCN)(c1ccccc1)c1ccccc1,"[-0.474555, 0.660787, -0.651074, -0.498326, 0.31756, -0.507215, -0.007651, 0.054483, -0.703204, -0.007108, -0.116881, -0.093824, -0.102201, -0.097872, -0.131871, 0.014853, -0.124662, -0.09181, -0.100243, -0.094524, -0.122564, 0.162044, 0.135832, 0.15594, 0.297349, 0.237812, 0.057959, 0.048215, 0.070337, 0.041879, 0.285671, 0.289459, 0.107533, 0.107488, 0.105657, 0.111511, 0.110684, 0.103671, 0.109434, 0.108564, 0.11231, 0.118556]"
Cc1c(C#N)c(=O)oc2c(Cl)cc(Br)cc12,"[-0.391754, 0.223591, -0.182067, 0.305375, -0.418455, 0.577703, -0.482119, -0.233151, 0.203488, 0.066099, -0.061893, -0.15467, 0.111399, -0.099472, -0.144989, -0.055515, 0.156239, 0.156097, 0.144247, 0.15082, 0.129027]"
N=C(N)c1c(F)cccc1-n1cnc2ccccc12,"[-0.769295, 0.522292, -0.669545, -0.214792, 0.286041, -0.152383, -0.230511, -0.039197, -0.192262, 0.179495, -0.093486, 0.158687, -0.474521, 0.146415, -0.163713, -0.121307, -0.10387, -0.177584, 0.09069, 0.320435, 0.342002, 0.343505, 0.151649, 0.127418, 0.136845, 0.118917, 0.126539, 0.112391, 0.114465, 0.12468]"
CN(C)CCONC(=O)C12CC3CC(CC(C3)C1)C2,"[-0.226647, -0.143661, -0.226035, -0.064913, 0.00965, -0.15739, -0.304835, 0.487097, -0.526574, 0.035562, -0.208212, 0.045533, -0.191543, 0.039427, -0.189951, 0.044205, -0.190518, -0.201183, -0.196491, 0.096683, 0.076151, 0.103594, 0.071693, 0.09671, 0.100445, 0.072343, 0.074414, 0.067511, 0.058192, 0.292854, 0.072906, 0.086535, 0.049017, 0.073019, 0.070504, 0.050513, 0.070261, 0.071996, 0.04903, 0.070791, 0.072105, 0.085083, 0.071949, 0.082076, 0.080103]"
Clc1n2c3c(oc2c(C(=O)OC)c1C(=O)OC)cccc3,"[-0.045626, 0.142858, -0.092414, 0.094255, 0.178701, -0.182379, 0.300124, -0.256101, 0.601224, -0.521243, -0.25627, -0.125718, -0.180303, 0.609049, -0.508672, -0.258273, -0.124815, -0.178054, -0.08804, -0.097389, -0.157792, 0.109906, 0.103153, 0.100645, 0.111591, 0.103537, 0.108164, 0.146755, 0.114729, 0.117101, 0.131296]"
Cc1ccc(N2CCC(C(=O)OC(C)c3ccccn3)C2=O)cc1,"[-0.371014, 0.142808, -0.147554, -0.195643, 0.183686, -0.174673, -0.012816, -0.140248, -0.236481, 0.619707, -0.523723, -0.313286, 0.191696, -0.398227, 0.197461, -0.176333, -0.035339, -0.154451, 0.096221, -0.377201, 0.506034, -0.530252, -0.177459, -0.146214, 0.114853, 0.115337, 0.115402, 0.107652, 0.10944, 0.082057, 0.076785, 0.096008, 0.098194, 0.130304, 0.07051, 0.133024, 0.123248, 0.125337, 0.12117, 0.110778, 0.116533, 0.087694, 0.128877, 0.110102]"
Cc1cn2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1C(C)C,"[-0.385177, 0.161221, -0.189926, 0.01532, -0.197692, 0.472031, -0.54412, -0.254067, -0.005759, -0.189594, 0.130535, -0.366123, -0.363288, 0.570987, -0.575358, -0.129281, -0.196184, 0.271174, -0.552755, 0.345555, -0.150566, 0.240122, -0.393773, -0.395885, 0.127056, 0.126418, 0.144576, 0.152769, 0.083454, 0.082294, 0.079198, 0.081057, 0.04232, 0.102455, 0.1019, 0.105438, 0.10267, 0.098609, 0.100424, 0.121495, 0.11034, 0.121568, 0.067962, 0.117698, 0.121243, 0.126318, 0.127317, 0.122077, 0.115947]"
O=C1/C(=C\C)N(C)C(O)=C1C(=O)C(CCCCCC)C,"[-0.465309, 0.389503, 0.000153, -0.048074, -0.325629, -0.149942, -0.210235, 0.454259, -0.421682, -0.412793, 0.474406, -0.508012, -0.049697, -0.143864, -0.120754, -0.133503, -0.130738, -0.075868, -0.328937, -0.34129, 0.09944, 0.124553, 0.123856, 0.112346, 0.125053, 0.113017, 0.114281, 0.407518, 0.075705, 0.065533, 0.068644, 0.064644, 0.063691, 0.063159, 0.067572, 0.065109, 0.06485, 0.061257, 0.06026, 0.096077, 0.092448, 0.095974, 0.108111, 0.111476, 0.103434]"
COc1ccc(C(C#N)c2cncc3nncn23)cc1OC,"[-0.137224, -0.182348, 0.145954, -0.208304, -0.152379, 0.058924, -0.078853, 0.293359, -0.429528, 0.112722, -0.02121, -0.279798, 0.047843, 0.211222, -0.289112, -0.209804, 0.047746, -0.013689, -0.254292, 0.169355, -0.195268, -0.128856, 0.100015, 0.100687, 0.11302, 0.128021, 0.117034, 0.132111, 0.115535, 0.126109, 0.139029, 0.136691, 0.094339, 0.094325, 0.096623]"
Cc1cccc(OCCc2ncc(C#N)s2)c1C,"[-0.36334, 0.116679, -0.205287, -0.08134, -0.261194, 0.201304, -0.235913, 0.077287, -0.223309, 0.22399, -0.348771, 0.047308, -0.067772, 0.285673, -0.419961, 0.070258, -0.011973, -0.350284, 0.114087, 0.114864, 0.117701, 0.103542, 0.105677, 0.117389, 0.073306, 0.063013, 0.12335, 0.133116, 0.137356, 0.114648, 0.115332, 0.113264]"
CC1CN(C(=O)c2c(Cl)c(C(F)(F)F)nn2C)CC(C)O1,"[-0.39561, 0.234117, -0.113201, -0.150742, 0.461508, -0.549079, -0.076644, 0.014909, -0.025553, -0.115243, 0.775476, -0.233928, -0.254219, -0.253224, -0.267275, 0.236894, -0.257773, -0.09481, 0.232162, -0.39452, -0.340579, 0.123382, 0.117355, 0.121392, 0.033528, 0.097913, 0.073012, 0.144903, 0.13852, 0.125968, 0.104096, 0.090732, 0.034833, 0.124442, 0.119183, 0.118075]"
O=C(OCC)C1=CN(CC2CCCCC2)CCC1=O,"[-0.592764, 0.589261, -0.273323, 0.12318, -0.363799, -0.352227, 0.098811, -0.039784, -0.088278, 0.009004, -0.155323, -0.119213, -0.123744, -0.119089, -0.156733, -0.015911, -0.279075, 0.474575, -0.502625, 0.057654, 0.062169, 0.116491, 0.112591, 0.111523, 0.114909, 0.089459, 0.084921, 0.053801, 0.073739, 0.072901, 0.067168, 0.066941, 0.063508, 0.063269, 0.060407, 0.069466, 0.065299, 0.076693, 0.090574, 0.082434, 0.119985, 0.111153]"
C[C@]1(/C=C/C#N)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,"[-0.40021, 0.026742, -0.061568, -0.117368, 0.322972, -0.441205, -0.052745, 0.648979, -0.524037, -0.538058, -0.236238, 0.553582, -0.463408, -0.303217, -0.038511, 1.007757, -0.534462, -0.547715, 0.142219, 0.143692, 0.141991, 0.128613, 0.151805, 0.11073, 0.431473, 0.158213, 0.162937, 0.127039]"
O=C(NC/C=C/C#N)C(NC(=O)C)Cc1ccccc1,"[-0.538345, 0.511463, -0.41483, 0.022693, -0.024642, -0.178278, 0.324351, -0.467372, 0.047258, -0.449579, 0.635415, -0.598688, -0.480573, -0.227546, 0.106579, -0.157435, -0.093999, -0.107399, -0.085088, -0.149211, 0.301149, 0.111036, 0.09297, 0.117782, 0.151866, 0.073778, 0.303043, 0.129993, 0.154025, 0.149321, 0.097971, 0.10958, 0.106364, 0.104504, 0.104589, 0.105132, 0.112125]"
O=C(ON1c2c(cccc2)OCC1=O)CCCCCC,"[-0.499245, 0.615846, -0.21455, -0.030985, 0.032273, 0.178013, -0.198314, -0.085767, -0.112218, -0.15107, -0.215049, -0.068133, 0.474752, -0.475367, -0.287248, -0.102591, -0.125437, -0.130498, -0.078019, -0.328636, 0.134909, 0.106995, 0.109196, 0.118337, 0.126916, 0.108001, 0.129778, 0.121763, 0.074348, 0.08041, 0.071331, 0.070281, 0.067992, 0.068745, 0.062612, 0.061817, 0.094676, 0.097134, 0.097005]"
Cc1c(Cl)cc2c(c1CC(C)N)NC(=O)CC2,"[-0.362745, 0.053022, 0.076334, -0.13597, -0.213508, 0.024914, 0.117996, -0.026621, -0.219148, 0.255052, -0.385924, -0.716797, -0.408509, 0.593382, -0.583817, -0.262326, -0.132499, 0.121365, 0.120126, 0.117959, 0.127473, 0.100104, 0.089269, 0.016954, 0.116559, 0.112095, 0.113915, 0.280181, 0.283333, 0.293763, 0.121962, 0.12362, 0.090283, 0.098201]"
O=P(O)(O)C(Cl)P(=O)(O)c1ccccc1,"[-0.810909, 1.382769, -0.669456, -0.677792, -0.42535, -0.090701, 1.137367, -0.742217, -0.635996, -0.219839, -0.068978, -0.098275, -0.070035, -0.099662, -0.067458, 0.464658, 0.472139, 0.181942, 0.457201, 0.119423, 0.116688, 0.115235, 0.119215, 0.110032]"
O=C1NC(c2ccccc2)=NC1(Nc1nccs1)C(F)(F)F,"[-0.466153, 0.524814, -0.4323, 0.399769, -0.003596, -0.087679, -0.089016, -0.073662, -0.09049, -0.114655, -0.469348, 0.074002, -0.402689, 0.319551, -0.435156, 0.042846, -0.26459, 0.043321, 0.700764, -0.227231, -0.232938, -0.224624, 0.344933, 0.112314, 0.116493, 0.112776, 0.114726, 0.113921, 0.321597, 0.113137, 0.159164]"
ClCCOS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,"[-0.176984, -0.057852, 0.075239, -0.361781, 1.229986, -0.549596, -0.537619, -0.320401, 0.230498, -0.091634, 0.07216, -0.084167, 0.136022, -0.078126, 0.073211, -0.085608, 0.229036, -0.096767, 0.118558, 0.115642, 0.079446, 0.080737]"
Clc1ccc(C2NNC(=O)C2NC(=O)c2cc(C)ccc2)cc1,"[-0.142, 0.153183, -0.151843, -0.110325, 0.033104, 0.060297, -0.321612, -0.333718, 0.499428, -0.534159, 0.017746, -0.429993, 0.542509, -0.543283, -0.036919, -0.174242, 0.166489, -0.375047, -0.158308, -0.086687, -0.137042, -0.120257, -0.153004, 0.128158, 0.113836, 0.068457, 0.242148, 0.318722, 0.108832, 0.303612, 0.119999, 0.122123, 0.11876, 0.120657, 0.111861, 0.10772, 0.107554, 0.113192, 0.130051]"
CC(=O)c1cc(Br)cc2c1OC(C)C(=O)N2C,"[-0.469225, 0.541135, -0.482152, -0.115812, -0.15749, 0.112489, -0.126248, -0.210697, 0.08751, 0.147113, -0.226543, 0.135578, -0.381414, 0.443586, -0.51358, -0.103897, -0.209137, 0.141011, 0.154507, 0.14303, 0.131797, 0.13299, 0.076109, 0.128034, 0.127276, 0.129245, 0.131961, 0.114953, 0.117872]"
CCN1CCc2c(sc(-n3cccc3)c2CN)C1,"[-0.360436, 0.017185, -0.220733, -0.019056, -0.170993, -0.000157, -0.038044, -0.012701, 0.019165, 0.020261, -0.094597, -0.197466, -0.197798, -0.085391, -0.066743, 0.056577, -0.678919, -0.041154, 0.103013, 0.112479, 0.104498, 0.058476, 0.062161, 0.073774, 0.046739, 0.089904, 0.089617, 0.118523, 0.12906, 0.128516, 0.122728, 0.072624, 0.066745, 0.268309, 0.282291, 0.059485, 0.082055]"
Cl/C(=C(\OP(=O)(OC)OC)C)C(=O)N(CC)CC,"[-0.054298, -0.136603, 0.309417, -0.450953, 1.42191, -0.769871, -0.410162, -0.09224, -0.423271, -0.084167, -0.414797, 0.465901, -0.549545, -0.173797, 0.020568, -0.357948, 0.039722, -0.359037, 0.108349, 0.106011, 0.10658, 0.106792, 0.106731, 0.096745, 0.14404, 0.145175, 0.147601, 0.071151, 0.070611, 0.109056, 0.100292, 0.116389, 0.071019, 0.074462, 0.105789, 0.113739, 0.118639]"
CN1CCC(=C2c3ccccc3CC(=O)c3ccsc32)CC1,"[-0.233949, -0.191, -0.023385, -0.202544, 0.098375, -0.083897, 0.027888, -0.137026, -0.101838, -0.103035, -0.147891, 0.07499, -0.286048, 0.473639, -0.486442, -0.112868, -0.115449, -0.190591, 0.088667, 0.012901, -0.191878, -0.012285, 0.095949, 0.100962, 0.07294, 0.055509, 0.079981, 0.09214, 0.089643, 0.107346, 0.104736, 0.104863, 0.111385, 0.119297, 0.118854, 0.130479, 0.155628, 0.099749, 0.094925, 0.050346, 0.058932]"
Nc1ccc(C(=O)Oc2ccccc2C(F)(F)F)o1,"[-0.664619, 0.478444, -0.356627, -0.110409, -0.012263, 0.527603, -0.514225, -0.293291, 0.285517, -0.196239, -0.051683, -0.116812, -0.070996, -0.238282, 0.782801, -0.251428, -0.255145, -0.256944, -0.202135, 0.357519, 0.355732, 0.162294, 0.153864, 0.143032, 0.112102, 0.113559, 0.118631]"
CC1CNC(Nc2cncc(OCc3ccccc3)n2)=N1,"[-0.381849, 0.216195, -0.03072, -0.468843, 0.505339, -0.422407, 0.377115, -0.071068, -0.234718, -0.129508, 0.380864, -0.235223, 0.026953, 0.072195, -0.156502, -0.091758, -0.110316, -0.090342, -0.141039, -0.465225, -0.555982, 0.113314, 0.106857, 0.109003, 0.043858, 0.071213, 0.062295, 0.286426, 0.317121, 0.102469, 0.106781, 0.080311, 0.080407, 0.10929, 0.102051, 0.103871, 0.10276, 0.108814]"
O=C(OCc1nccc2c1C(=O)C(NC)=C(C)C2=O)/C(=C\C)C,"[-0.525338, 0.585368, -0.28162, -0.006791, 0.236622, -0.32907, 0.122896, -0.155202, 0.025398, -0.149296, 0.380932, -0.425075, 0.08373, -0.253546, -0.172678, -0.095989, -0.341079, 0.359638, -0.46154, -0.04176, -0.040681, -0.341139, -0.354806, 0.104716, 0.095204, 0.096841, 0.130864, 0.286151, 0.11072, 0.098925, 0.112448, 0.120343, 0.114835, 0.113965, 0.095136, 0.120676, 0.117937, 0.114084, 0.118441, 0.117656, 0.112081]"
O=c1oc(C2=CC(C)C(C(=O)OCC)CC2)nc2c1cccc2,"[-0.513168, 0.594691, -0.289347, 0.420987, -0.047676, -0.098753, 0.058357, -0.359541, -0.150905, 0.588718, -0.541067, -0.30103, 0.123874, -0.366845, -0.131719, -0.13883, -0.471415, 0.251013, -0.165986, -0.060459, -0.110104, -0.04735, -0.169011, 0.110112, 0.076651, 0.112986, 0.114813, 0.110031, 0.09697, 0.0649, 0.064782, 0.114818, 0.115357, 0.117366, 0.087583, 0.085802, 0.090172, 0.08821, 0.118549, 0.116035, 0.109845, 0.130584]"
CS(=O)(=O)Nc1cncc(C#N)c1OC1CC1,"[-0.540545, 1.279261, -0.58124, -0.578576, -0.52886, 0.121046, 0.031333, -0.310007, 0.063841, -0.07839, 0.298855, -0.428917, 0.168655, -0.25373, 0.155652, -0.269005, -0.266403, 0.203302, 0.193926, 0.193637, 0.324429, 0.10491, 0.105237, 0.075972, 0.120764, 0.135819, 0.124015, 0.135021]"
COc1cccc(-c2cc3nc(SC)n(N)c(=O)c3s2)c1,"[-0.134729, -0.211883, 0.272602, -0.243267, -0.058538, -0.175389, 0.093269, 0.034909, -0.2395, 0.25263, -0.440291, 0.274881, -0.049485, -0.343193, 0.005694, -0.516522, 0.462802, -0.545324, -0.239132, 0.083475, -0.259207, 0.111445, 0.097302, 0.097091, 0.122477, 0.110359, 0.112037, 0.151985, 0.138196, 0.158506, 0.137122, 0.299174, 0.306874, 0.133629]"
Cc1nc(=O)c(CS(=O)(=O)c2ccccc2)c[nH]1,"[-0.447045, 0.492979, -0.540808, 0.530749, -0.557671, -0.080456, -0.321393, 1.086722, -0.600301, -0.600883, -0.108126, -0.077481, -0.088631, -0.065607, -0.087943, -0.078213, 0.06201, -0.318312, 0.14713, 0.1466, 0.15581, 0.152696, 0.153052, 0.123346, 0.11678, 0.11371, 0.116478, 0.122792, 0.116783, 0.335231]"
Brc1cc2[nH]cc(/C=C3/N(C)C(=N)N(CC)C3=O)c2cc1,"[-0.151944, 0.11671, -0.244004, 0.181977, -0.274863, 0.00359, -0.045612, -0.137426, -0.000668, -0.186204, -0.202609, 0.487448, -0.750839, -0.229096, 0.063353, -0.357549, 0.455255, -0.496341, -0.037558, -0.105376, -0.172298, 0.142853, 0.319781, 0.123821, 0.115053, 0.115568, 0.110452, 0.101797, 0.323165, 0.077738, 0.076642, 0.118596, 0.113499, 0.110965, 0.113302, 0.120826]"
COc1ccc(N(C(C)C2CC2)S(=O)(=O)c2cn(C)c(C)n2)cc1,"[-0.129326, -0.222197, 0.264808, -0.240268, -0.121691, 0.160351, -0.40013, 0.185914, -0.378637, -0.064741, -0.234583, -0.240452, 1.12687, -0.595314, -0.568759, -0.061897, -0.095079, 0.026758, -0.223338, 0.341154, -0.418351, -0.421609, -0.116642, -0.206567, 0.091736, 0.108, 0.093367, 0.113264, 0.113045, 0.054935, 0.116293, 0.108522, 0.120581, 0.085523, 0.109641, 0.108492, 0.107526, 0.108869, 0.150601, 0.116519, 0.132729, 0.121278, 0.138386, 0.136439, 0.154594, 0.118047, 0.125338]"
n1c(N)nc(N)c2c1nc(N)c(Cc1ccc(C)cc1)c2C,"[-0.607875, 0.62245, -0.691094, -0.613492, 0.482286, -0.656005, -0.279214, 0.41786, -0.532669, 0.427309, -0.65075, -0.129571, -0.189707, 0.090609, -0.143845, -0.154844, 0.150553, -0.375224, -0.159656, -0.161002, 0.159209, -0.376937, 0.347036, 0.353195, 0.332017, 0.339517, 0.317099, 0.339559, 0.094993, 0.098662, 0.103484, 0.105182, 0.116613, 0.116975, 0.117276, 0.108417, 0.107022, 0.124644, 0.124403, 0.125516]"
O=C1O[C@@H]2OC(C)(C)OO[C@]23[C@H](C1(C)C)CCCC3,"[-0.488592, 0.586422, -0.32684, 0.289302, -0.385877, 0.525415, -0.461856, -0.46769, -0.21886, -0.151058, 0.138552, -0.081998, 0.073715, -0.375119, -0.374662, -0.13563, -0.130763, -0.105264, -0.212095, 0.050243, 0.139959, 0.148588, 0.138189, 0.134652, 0.145454, 0.133544, 0.066383, 0.118115, 0.119871, 0.118683, 0.12901, 0.116045, 0.124659, 0.077332, 0.072421, 0.074132, 0.071232, 0.072892, 0.065826, 0.099424, 0.086241]"
O=S(=O)(CCO)c1nc(Br)n[nH]1,"[-0.569664, 1.076534, -0.568763, -0.328589, 0.147493, -0.545898, 0.146765, -0.424287, 0.304452, -0.030077, -0.279749, -0.094956, 0.158656, 0.160479, 0.060528, 0.059306, 0.388673, 0.339098]"
BrCC1=C2OC=C(C)c3c2c(c(C)cc3)C(=O)C1=O,"[-0.206675, -0.068317, -0.190137, 0.225619, -0.116048, 0.012603, 0.029455, -0.361321, 0.047015, -0.052232, -0.1063, 0.187901, -0.38644, -0.136183, -0.093516, 0.34594, -0.391125, 0.316911, -0.436023, 0.128003, 0.118887, 0.120965, 0.124945, 0.124962, 0.12883, 0.136801, 0.137964, 0.119695, 0.121788, 0.116031]"
[S+](O)(c1nccn1-c1ncccc1C)Cc1c(N(C)C)cccc1,"[0.567418, -0.563942, 0.116714, -0.367252, -0.017108, -0.085502, -0.013278, 0.237694, -0.361026, 0.105359, -0.139011, -0.08097, 0.066027, -0.368411, -0.280488, 0.0433, 0.102612, 0.000809, -0.231521, -0.233994, -0.16188, -0.060249, -0.078158, -0.112694, 0.269574, 0.132087, 0.149396, 0.10175, 0.128894, 0.124031, 0.132375, 0.133823, 0.12364, 0.1463, 0.141449, 0.138347, 0.135019, 0.137779, 0.138164, 0.143159, 0.136277, 0.128997, 0.123578, 0.123008, 0.127905]"
CN(CC(=O)c1nccs1)CC1CCN(C(=O)OC(C)(C)C)C1,"[-0.235617, -0.133967, -0.165254, 0.449107, -0.438282, 0.063889, -0.328627, 0.043837, -0.215887, 0.107786, -0.063387, -0.008417, -0.172076, -0.010027, -0.242252, 0.667916, -0.6, -0.362533, 0.453355, -0.436333, -0.424968, -0.436707, -0.056855, 0.106024, 0.1046, 0.085534, 0.099297, 0.116329, 0.117114, 0.167479, 0.075114, 0.053325, 0.057626, 0.07047, 0.077414, 0.081884, 0.063629, 0.12362, 0.124228, 0.129371, 0.122281, 0.121999, 0.121059, 0.118752, 0.128137, 0.123982, 0.0695, 0.086531]"
CN1CCCc2sc(C(=O)NCC3CCCO3)nc21,"[-0.213963, -0.153163, -0.025711, -0.138732, -0.129116, -0.104262, 0.054978, 0.037646, 0.499458, -0.562883, -0.378026, -0.050335, 0.187356, -0.186323, -0.152615, 0.072658, -0.335802, -0.376927, 0.234721, 0.101802, 0.108745, 0.085469, 0.059642, 0.076528, 0.088357, 0.08318, 0.08585, 0.093941, 0.293955, 0.08748, 0.088761, 0.045601, 0.085408, 0.087184, 0.077965, 0.077201, 0.057586, 0.036389]"
Cn1ncc(Cl)c1C=C1CCn2c1nc1cc(Cl)ccc1c2=O,"[-0.249826, 0.186503, -0.309742, -0.085389, -0.015144, -0.069176, 0.05153, -0.161596, 0.027762, -0.184944, -0.005383, -0.147407, 0.322215, -0.46436, 0.254173, -0.232617, 0.182496, -0.125394, -0.168987, -0.049231, -0.143956, 0.484734, -0.547418, 0.121384, 0.142342, 0.123012, 0.142074, 0.123568, 0.111792, 0.098878, 0.092243, 0.097111, 0.146232, 0.132812, 0.119709]"
CSC1=NC(C)(C)C=C(/C=C/c2ccc(Cl)cc2Cl)N1,"[-0.328572, -0.127942, 0.339565, -0.473177, 0.380684, -0.403156, -0.40416, -0.318508, 0.224426, -0.159689, -0.122503, 0.040249, -0.097102, -0.166589, 0.170237, -0.134278, -0.229214, 0.125368, -0.113473, -0.403728, 0.13736, 0.135804, 0.156673, 0.110304, 0.115485, 0.114243, 0.111257, 0.113759, 0.115091, 0.127278, 0.12535, 0.110449, 0.125921, 0.13589, 0.152716, 0.313981]"
CN=c1scc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,"[-0.151333, -0.417111, 0.249625, -0.020682, -0.315477, 0.114283, 0.070516, -0.118224, -0.073873, -0.09954, 1.07872, -0.564191, -0.562875, -0.302262, -0.018395, -0.1484, -0.146703, -0.017517, -0.076272, -0.118832, -0.05352, -0.209158, 0.085996, 0.093827, 0.084092, 0.170204, 0.121325, 0.123731, 0.085593, 0.080855, 0.071615, 0.082629, 0.069836, 0.082881, 0.080666, 0.085568, 0.123266, 0.123745, 0.111737, 0.108035, 0.115618]"
CN(C)C1CCC(NC(=O)c2cccnc2C(F)(F)F)C1,"[-0.224653, -0.17478, -0.226192, 0.124874, -0.177268, -0.171894, 0.198139, -0.443319, 0.513282, -0.540467, -0.069338, -0.056644, -0.120619, 0.105026, -0.304128, 0.029046, 0.743496, -0.247817, -0.241751, -0.238418, -0.243676, 0.100234, 0.093778, 0.072423, 0.095202, 0.073097, 0.100409, 0.019953, 0.076992, 0.081889, 0.083627, 0.081175, 0.064379, 0.292342, 0.12421, 0.128423, 0.096142, 0.087111, 0.095716]"
CCC(C)NC(C(=O)O)c1c(Cl)cccc1Cl,"[-0.31986, -0.148203, 0.216317, -0.389024, -0.481963, -0.000988, 0.653215, -0.551896, -0.533133, -0.06601, 0.122848, -0.087091, -0.16436, -0.048062, -0.16636, 0.121446, -0.096565, 0.1, 0.099797, 0.097115, 0.065528, 0.068524, 0.037989, 0.118042, 0.119221, 0.102324, 0.243787, 0.086955, 0.424543, 0.12675, 0.117665, 0.131448]"
CCC1CN(C(=O)C(C)c2ccsc2)CC1N1CCOCC1,"[-0.326406, -0.107568, -0.031989, -0.054898, -0.159999, 0.480462, -0.581647, -0.073383, -0.340676, 0.085913, -0.182675, -0.196512, 0.074274, -0.252543, -0.073716, 0.063099, -0.245512, -0.075825, 0.046413, -0.302351, 0.048128, -0.074816, 0.100843, 0.096294, 0.1083, 0.068333, 0.073448, 0.064393, 0.084833, 0.073483, 0.083422, 0.117296, 0.105719, 0.114943, 0.137147, 0.157269, 0.159462, 0.087832, 0.077533, 0.045093, 0.083797, 0.071389, 0.046226, 0.067951, 0.066452, 0.044463, 0.077307, 0.068995]"
CNCc1occc1CN(C)C1CCCC(C)C1,"[-0.181553, -0.376885, -0.045475, 0.130827, -0.180527, 0.011984, -0.249766, -0.035816, -0.034207, -0.181062, -0.235667, 0.125671, -0.177015, -0.115821, -0.15667, 0.093247, -0.361265, -0.215024, 0.067216, 0.093109, 0.093412, 0.239069, 0.067283, 0.073804, 0.110805, 0.138281, 0.05288, 0.077593, 0.095367, 0.074535, 0.098291, 0.011839, 0.075155, 0.066663, 0.064864, 0.065213, 0.061502, 0.067696, 0.037155, 0.096635, 0.103812, 0.099026, 0.071915, 0.081905]"
CCCCNC1=NS(=O)(=O)N=C1c1ccccc1,"[-0.326764, -0.07358, -0.1573, 0.008717, -0.323141, 0.359465, -0.617578, 1.28171, -0.543917, -0.539054, -0.459662, 0.222508, 0.028938, -0.110847, -0.085958, -0.081767, -0.086265, -0.11587, 0.099485, 0.099171, 0.099984, 0.068388, 0.065473, 0.077272, 0.080647, 0.071009, 0.069436, 0.316188, 0.121944, 0.111101, 0.110237, 0.11376, 0.116272]"
O=C(OCc1ccccc1)N1C2C=CC(C)(C1)CC2C(=O)OC,"[-0.599455, 0.654006, -0.301308, 0.034712, 0.070196, -0.138681, -0.095067, -0.109272, -0.091914, -0.154589, -0.255803, 0.11417, -0.148937, -0.154007, 0.179294, -0.380774, -0.064629, -0.191887, -0.166792, 0.598114, -0.522112, -0.257739, -0.126604, 0.080774, 0.082478, 0.108808, 0.103825, 0.102845, 0.101112, 0.109409, 0.08335, 0.117161, 0.114142, 0.116853, 0.113773, 0.114104, 0.082764, 0.072709, 0.092567, 0.088288, 0.109888, 0.10189, 0.102156, 0.110183]"
CCOc1c(C=C2Sc3cc4c(cc3N2C)OCO4)c(=O)c1=O,"[-0.370646, 0.117182, -0.154853, 0.109685, -0.070657, -0.304861, 0.149512, 0.053218, -0.049907, -0.217272, 0.145322, 0.172781, -0.288589, 0.121037, -0.031272, -0.20478, -0.251463, 0.221709, -0.252202, 0.298476, -0.427819, 0.221193, -0.419923, 0.123007, 0.117297, 0.122617, 0.071274, 0.071293, 0.097314, 0.156991, 0.148531, 0.121239, 0.129334, 0.117546, 0.079112, 0.078573]"
Nc1cc(Cl)nc(-c2cccc(Br)n2)c1,"[-0.631938, 0.374127, -0.34465, 0.324794, -0.147801, -0.434924, 0.2127, 0.207367, -0.160954, -0.012101, -0.186308, 0.26442, -0.146224, -0.363113, -0.300535, 0.338075, 0.336065, 0.151783, 0.125523, 0.120594, 0.141454, 0.131646]"
C=C1CC[C@@H]2[C@H]3Cc4ccc(OC)cc4[C@@]2(CCN3CC2CCC2)C1,"[-0.430638, 0.182867, -0.172253, -0.144155, -0.060912, 0.095733, -0.224875, 0.038766, -0.124383, -0.259064, 0.256164, -0.221078, -0.129173, -0.273403, 0.029364, 0.103526, -0.181487, -0.016364, -0.226985, -0.062163, 0.019207, -0.164432, -0.129243, -0.1718, -0.230183, 0.131661, 0.133297, 0.083543, 0.082827, 0.074035, 0.074239, 0.066264, 0.03542, 0.076749, 0.084724, 0.107553, 0.11718, 0.09263, 0.092347, 0.107033, 0.12173, 0.075787, 0.08144, 0.029499, 0.065337, 0.063755, 0.046903, 0.054884, 0.07178, 0.072904, 0.067354, 0.067194, 0.070457, 0.068884, 0.090696, 0.088855]"
CCCCNC(=O)c1ccc(NC(C)=O)c(Cl)c1,"[-0.324701, -0.073558, -0.160759, 0.032742, -0.416583, 0.517604, -0.569162, -0.03305, -0.093641, -0.160766, 0.178048, -0.444805, 0.649476, -0.480494, -0.586799, 0.069515, -0.103235, -0.175575, 0.096506, 0.096023, 0.098497, 0.06769, 0.06298, 0.072868, 0.080216, 0.081393, 0.064308, 0.300228, 0.123137, 0.131614, 0.311916, 0.155252, 0.157675, 0.144157, 0.131284]"
O=C(OC1c2nc3c(n2CC1)C(=O)C(C)=C(NC(=O)C)C3=O)N,"[-0.616674, 0.788014, -0.349646, 0.142371, 0.235254, -0.392605, 0.019748, -0.04372, 0.004274, -0.014993, -0.207899, 0.379528, -0.430277, -0.041079, -0.354594, 0.083257, -0.411352, 0.641465, -0.568104, -0.481527, 0.359164, -0.406102, -0.74371, 0.089127, 0.097966, 0.095767, 0.109757, 0.116351, 0.132003, 0.126431, 0.127267, 0.322602, 0.139368, 0.159871, 0.162164, 0.368038, 0.362494]"
Cc1noc(C)c1CN1CC(C)(C)Oc2ccc(N)nc21,"[-0.383189, 0.21877, -0.308411, -0.088139, 0.261738, -0.401431, -0.183267, -0.018736, -0.134494, -0.124051, 0.360662, -0.431458, -0.419316, -0.289832, 0.089269, -0.133574, -0.316509, 0.443752, -0.703814, -0.497165, 0.22349, 0.142518, 0.129795, 0.138291, 0.140758, 0.142148, 0.13847, 0.083729, 0.088511, 0.086188, 0.080676, 0.130987, 0.10411, 0.130529, 0.121812, 0.12781, 0.124122, 0.129371, 0.127789, 0.329491, 0.3386]"
C[C@@H]1CCCCC1=NNc1nc(C(=O)O)cs1,"[-0.356975, 0.015332, -0.152551, -0.123881, -0.111864, -0.203439, 0.211481, -0.237436, -0.238809, 0.298994, -0.407087, 0.060173, 0.634497, -0.542288, -0.557081, -0.207587, 0.027119, 0.106369, 0.104133, 0.107128, 0.07446, 0.078706, 0.072213, 0.066519, 0.064888, 0.070967, 0.074256, 0.092997, 0.102034, 0.276309, 0.429586, 0.170838]"
[O-][N+](=O)c1cc2c(cc1)O[C@@H]1C3=C(C(=O)c4c(cccc4)C3=O)OC[C@H]21,"[-0.410116, 0.584863, -0.408942, 0.018913, -0.136358, -0.034767, 0.249495, -0.191672, -0.089543, -0.242012, 0.17426, -0.210769, 0.158991, 0.365283, -0.405768, -0.053582, -0.047591, -0.085859, -0.067407, -0.07905, -0.080877, 0.406872, -0.438601, -0.181968, 0.045731, -0.090976, 0.136651, 0.146616, 0.133731, 0.078469, 0.119013, 0.115303, 0.116028, 0.119508, 0.096926, 0.081905, 0.107299]"
Clc1cc(N2C(=S)N(OC)CC2=O)c(C)cc1,"[-0.130697, 0.160843, -0.218117, 0.135347, -0.195384, 0.275688, -0.367783, -0.021507, -0.160275, -0.161572, -0.21562, 0.542293, -0.476485, 0.095773, -0.370961, -0.122822, -0.145492, 0.146913, 0.09138, 0.117514, 0.098655, 0.156229, 0.138939, 0.129442, 0.126064, 0.122635, 0.119787, 0.129213]"
COC(=O)C1=C(C)N(C)C(=O)NC1c1nc(-c2ccccc2)cs1,"[-0.119469, -0.245858, 0.571087, -0.547566, -0.321046, 0.294487, -0.416843, -0.144602, -0.211482, 0.624257, -0.597786, -0.457232, 0.131904, 0.133529, -0.376723, 0.183577, 0.043946, -0.133368, -0.096227, -0.100511, -0.09559, -0.128791, -0.265873, 0.058718, 0.108068, 0.101113, 0.101918, 0.140614, 0.139106, 0.155281, 0.1326, 0.109259, 0.111132, 0.333047, 0.091991, 0.105755, 0.105211, 0.101179, 0.106504, 0.109749, 0.164937]"
O=C1N(CC(O)C2=CC(CC)=C(C)NC2OC)C(=O)c2c1cccc2,"[-0.459498, 0.494762, -0.23534, -0.086328, 0.222672, -0.571854, -0.101942, -0.160194, -0.101262, -0.091868, -0.328833, 0.238523, -0.398061, -0.434677, 0.299308, -0.297608, -0.135969, 0.499107, -0.46623, -0.073724, -0.073518, -0.072156, -0.07526, -0.077029, -0.069922, 0.104022, 0.096475, 0.035438, 0.35587, 0.103431, 0.070529, 0.06729, 0.094734, 0.100852, 0.097883, 0.12632, 0.125659, 0.12754, 0.284626, 0.038526, 0.072396, 0.08264, 0.089679, 0.12517, 0.116237, 0.116477, 0.12511]"
Cc1ccccc1N1CSc2nnc(-c3cccnc3)n2C1,"[-0.368405, 0.089426, -0.153113, -0.095047, -0.095256, -0.161131, 0.09761, -0.210313, -0.03727, -0.067609, 0.207841, -0.301714, -0.288561, 0.208932, -0.020913, -0.075152, -0.141661, 0.0958, -0.332371, 0.078759, -0.115722, 0.082954, 0.11428, 0.127524, 0.122821, 0.107992, 0.104332, 0.107953, 0.122333, 0.082382, 0.13061, 0.114554, 0.12461, 0.087358, 0.096358, 0.064059, 0.095749]"
S(=O)(=O)(c1ccc(C)cc1)/C(C(=O)OC)=C/OCC,"[1.079482, -0.604268, -0.612561, -0.125864, -0.062242, -0.162629, 0.189402, -0.386891, -0.161602, -0.077895, -0.406935, 0.628361, -0.533855, -0.247426, -0.126735, 0.19536, -0.159596, 0.096515, -0.363325, 0.116569, 0.126064, 0.126266, 0.125682, 0.130617, 0.125514, 0.119646, 0.117153, 0.106466, 0.106674, 0.119981, 0.079977, 0.080489, 0.122404, 0.119436, 0.119766]"
CN1CCN(C(=O)Nc2ccccc2)C2(CCCC2)C1,"[-0.231052, -0.155005, -0.05136, -0.029957, -0.38698, 0.656428, -0.531258, -0.438256, 0.253008, -0.21315, -0.080447, -0.133042, -0.076938, -0.200793, 0.22961, -0.205218, -0.1177, -0.108196, -0.212047, -0.09859, 0.100286, 0.098714, 0.076031, 0.078479, 0.048035, 0.083321, 0.062037, 0.305955, 0.120998, 0.104583, 0.103512, 0.103185, 0.12596, 0.083151, 0.083589, 0.069269, 0.062047, 0.063093, 0.066311, 0.086406, 0.071609, 0.049428, 0.084941]"
Clc1ccc(OCCCNC2=NC(c3occc3)NC(N)=N2)cc1,"[-0.158413, 0.126364, -0.132492, -0.228463, 0.25713, -0.25107, 0.071657, -0.189228, 0.037268, -0.418208, 0.560352, -0.639149, 0.278241, 0.130987, -0.17052, 0.01691, -0.204582, -0.227757, -0.49976, 0.636489, -0.695457, -0.658077, -0.195228, -0.13997, 0.126798, 0.124744, 0.065152, 0.063064, 0.092848, 0.092033, 0.068106, 0.051741, 0.289774, 0.05015, 0.112311, 0.141874, 0.152147, 0.307848, 0.347439, 0.343323, 0.136763, 0.126862]"
CC(C)CN(Cc1ccccc1Br)S(=O)(=O)CC#N,"[-0.37405, 0.110119, -0.365169, -0.048415, -0.316996, -0.057005, 0.040882, -0.126699, -0.090465, -0.074735, -0.138457, 0.071828, -0.10349, 1.157465, -0.550835, -0.556382, -0.346877, 0.358913, -0.427031, 0.10718, 0.10772, 0.100825, 0.040798, 0.08606, 0.106378, 0.105731, 0.087147, 0.083017, 0.093424, 0.084747, 0.115062, 0.111397, 0.114557, 0.123415, 0.167286, 0.202651]"
O=C(c1cccs1)C1C2C(=O)C3OCC(O3)C12,"[-0.460997, 0.451509, -0.13379, -0.091325, -0.116429, -0.156401, 0.103412, -0.162497, -0.157186, 0.397361, -0.450107, 0.224088, -0.305102, -0.009691, 0.15715, -0.322496, -0.117492, 0.137559, 0.135404, 0.156876, 0.126786, 0.135779, 0.089053, 0.089301, 0.082755, 0.079012, 0.117467]"
Ic1cc(-c2ncsc2C(=O)N)ccc1,"[-0.099962, 0.07223, -0.164164, 0.055295, 0.164537, -0.333594, 0.022511, 0.117788, -0.204234, 0.620892, -0.566857, -0.681185, -0.12288, -0.070544, -0.125296, 0.122662, 0.147469, 0.35606, 0.336386, 0.117242, 0.114288, 0.121355]"
CC(N)c1nnc(-c2c(C(=O)O)cccc2C(=O)O)o1,"[-0.400588, 0.172682, -0.714526, 0.352353, -0.276808, -0.264798, 0.314715, -0.019495, -0.088778, 0.642818, -0.504987, -0.53751, -0.099506, -0.052863, -0.082647, -0.064886, 0.649875, -0.518213, -0.527691, -0.214159, 0.122604, 0.124277, 0.122922, 0.085941, 0.304188, 0.297516, 0.422709, 0.129341, 0.120388, 0.130922, 0.374205]"
Cc1sc(Br)cc1C(O)C(C)N,"[-0.359488, 0.059232, 0.018375, 0.006692, -0.066812, -0.206719, -0.055809, 0.181212, -0.551572, 0.202351, -0.38913, -0.718433, 0.134765, 0.127189, 0.128264, 0.139694, 0.043396, 0.375287, 0.029217, 0.108021, 0.117189, 0.107626, 0.289629, 0.279824]"
N#Cc1c(N)nc2c(c1-c1cc3ccccc3o1)C1CCC(C2)N1,"[-0.463421, 0.291734, -0.167236, 0.439416, -0.660583, -0.474263, 0.285968, -0.101513, 0.022399, 0.198386, -0.272988, 0.011509, -0.129272, -0.125743, -0.083985, -0.196002, 0.211864, -0.190825, 0.129803, -0.186766, -0.184249, 0.163675, -0.254954, -0.487242, 0.348382, 0.35044, 0.157998, 0.117037, 0.106901, 0.105005, 0.137949, 0.058435, 0.078001, 0.078717, 0.080761, 0.079042, 0.054315, 0.107544, 0.107929, 0.255831]"
O=C(O)c1c(F)cc(F)c(-c2c(F)cc(F)c(C(=O)O)c2F)c1F,"[-0.558108, 0.684372, -0.535664, -0.319479, 0.374111, -0.121514, -0.373004, 0.33762, -0.123113, -0.186147, -0.188739, 0.338098, -0.123452, -0.371032, 0.371379, -0.122696, -0.321054, 0.685201, -0.55559, -0.535121, 0.320567, -0.111439, 0.317168, -0.108318, 0.423362, 0.189705, 0.189239, 0.42365]"
C/C1=C/CCC2(C)OC3CC(C)C(C)(CC1)C1=C3C(O)(OC1)C2O,"[-0.379059, 0.137109, -0.200545, -0.089951, -0.219008, 0.275375, -0.417349, -0.339207, 0.220103, -0.226046, 0.03063, -0.358913, 0.128302, -0.382062, -0.1608, -0.158111, 0.005868, -0.158515, 0.440134, -0.613784, -0.343882, 0.023457, 0.044723, -0.516286, 0.109364, 0.112271, 0.107996, 0.082275, 0.064092, 0.073916, 0.084414, 0.07196, 0.127341, 0.108966, 0.119777, 0.040646, 0.086706, 0.089231, 0.052664, 0.107201, 0.106668, 0.102966, 0.11548, 0.110946, 0.109702, 0.067351, 0.080568, 0.079037, 0.075413, 0.39492, 0.080869, 0.076479, 0.052673, 0.365927]"
[O-][n+]1onc(-c2ccccc2)c1CN1CCN(c2ncccn2)CC1,"[-0.412644, 0.382403, -0.03526, -0.232903, 0.114617, 0.048455, -0.119116, -0.092778, -0.088853, -0.095718, -0.112529, -0.010069, -0.068684, -0.17578, -0.060557, -0.040845, -0.161528, 0.466587, -0.460137, 0.15765, -0.265971, 0.159423, -0.461438, -0.035452, -0.054186, 0.112626, 0.111398, 0.107458, 0.109208, 0.095966, 0.08124, 0.104667, 0.089889, 0.072125, 0.069204, 0.087476, 0.088505, 0.127093, 0.088666, 0.075228, 0.09273, 0.068893, 0.07294]"
CC1(C)CC(Cc2nc(C3CCOC3)no2)CC(C)(C)N1,"[-0.413969, 0.351684, -0.418299, -0.226863, 0.070294, -0.273517, 0.434063, -0.503788, 0.316067, -0.057546, -0.175514, 0.076325, -0.307704, 0.043092, -0.304982, -0.102648, -0.250152, 0.343787, -0.406494, -0.408275, -0.519611, 0.106882, 0.111398, 0.108519, 0.113763, 0.112623, 0.108109, 0.089675, 0.08516, 0.055241, 0.121291, 0.125919, 0.092773, 0.092771, 0.091172, 0.057575, 0.046229, 0.054928, 0.074218, 0.088694, 0.0787, 0.111547, 0.119121, 0.113507, 0.107798, 0.111009, 0.110035, 0.245394]"
O=S1(=O)N=C(O)c2sc3cc(Cl)ccc3c21,"[-0.538309, 1.1828, -0.540093, -0.569481, 0.526793, -0.44601, -0.152093, 0.114405, 0.037641, -0.192855, 0.171664, -0.114573, -0.150457, -0.085114, 0.064757, -0.157598, 0.432174, 0.150255, 0.136956, 0.129137]"
O[C@@H]1C(=C)C[C@@H](O)/C=C(/C)CC[C@H](C(C)C)[C@H]1O,"[-0.571577, 0.138095, 0.099835, -0.388047, -0.249448, 0.287211, -0.590192, -0.270254, 0.152411, -0.380665, -0.162971, -0.146295, -0.059635, 0.095306, -0.362695, -0.361167, 0.166193, -0.567425, 0.388913, 0.041743, 0.138438, 0.13852, 0.089918, 0.105965, 0.020381, 0.379029, 0.108638, 0.116378, 0.113193, 0.114142, 0.071561, 0.083842, 0.065063, 0.073159, 0.062356, 0.049878, 0.102148, 0.099368, 0.101703, 0.10379, 0.098415, 0.101718, 0.03267, 0.370391]"
Cc1cc(=O)c2ccc3c(c2[nH]1)Oc1ccc2c(=O)cc(C)[nH]c2c1O3,"[-0.414424, 0.335883, -0.397823, 0.434593, -0.544587, -0.131557, -0.070215, -0.208003, 0.173934, 0.038269, 0.144058, -0.317967, -0.180317, 0.173834, -0.207976, -0.070416, -0.131206, 0.43448, -0.544566, -0.39818, 0.336042, -0.414146, -0.317995, 0.143886, 0.03845, -0.18046, 0.138807, 0.139551, 0.144194, 0.148337, 0.117023, 0.141074, 0.309242, 0.141105, 0.11709, 0.148454, 0.144161, 0.139447, 0.138744, 0.309179]"
CCCCc1nc(-c2nnc(CN)o2)c(Cl)[nH]1,"[-0.324959, -0.078767, -0.113791, -0.225272, 0.36914, -0.433912, -0.010837, 0.336838, -0.292252, -0.317108, 0.364234, -0.020749, -0.664615, -0.239815, 0.168607, -0.060277, -0.347971, 0.101695, 0.097937, 0.096119, 0.061055, 0.063433, 0.075299, 0.079942, 0.113856, 0.104907, 0.072985, 0.107345, 0.290728, 0.286632, 0.339574]"
CC(Sc1cccc2cccc(C(=O)O)c12)C(=O)O,"[-0.344851, -0.076991, -0.045863, -0.001673, -0.108818, -0.085085, -0.129559, 0.075231, -0.132468, -0.089441, -0.094592, -0.120498, 0.628226, -0.526168, -0.53645, 0.017175, 0.645608, -0.560654, -0.536647, 0.123286, 0.123312, 0.1217, 0.114696, 0.119025, 0.116599, 0.112219, 0.116347, 0.115298, 0.123217, 0.406982, 0.430837]"
COc1ccccc1CNC(=O)C1COC(=O)N1C,"[-0.132263, -0.205089, 0.215733, -0.238151, -0.068846, -0.138119, -0.120759, -0.045954, 0.003531, -0.42566, 0.508624, -0.549409, -0.023196, 0.031544, -0.305591, 0.653649, -0.565872, -0.196197, -0.211569, 0.11062, 0.098475, 0.098556, 0.12016, 0.108596, 0.10803, 0.111783, 0.072288, 0.07479, 0.311066, 0.085047, 0.088234, 0.089387, 0.114038, 0.110547, 0.111979]"
O[C@@]1(c2ccccc2)CN2CCC[C@H]2c2ccccc21,"[-0.567682, 0.265476, 0.013436, -0.145752, -0.096908, -0.112114, -0.094936, -0.128128, -0.115893, -0.213859, -0.031225, -0.142135, -0.17635, 0.089186, 0.021082, -0.149345, -0.101177, -0.112083, -0.113352, -0.009553, 0.374563, 0.102463, 0.101913, 0.10017, 0.100864, 0.095041, 0.064415, 0.076571, 0.055676, 0.074788, 0.071147, 0.073731, 0.079931, 0.077466, 0.050786, 0.107091, 0.102693, 0.102979, 0.109022]"
S=c1n(-c2ccccc2)sc(=O)n1-c1ccccc1,"[-0.478358, 0.336634, -0.163798, 0.174895, -0.153503, -0.072319, -0.08986, -0.074798, -0.157838, 0.068123, 0.451494, -0.446285, -0.199461, 0.184494, -0.151204, -0.080595, -0.091995, -0.079436, -0.156707, 0.129671, 0.109914, 0.110441, 0.109609, 0.128633, 0.130743, 0.11158, 0.107043, 0.109994, 0.132892]"
COC(=O)C(C)Oc1cccc(-c2csc(N)n2)c1,"[-0.127369, -0.23763, 0.563519, -0.529073, 0.113305, -0.391479, -0.264542, 0.277506, -0.221954, -0.070853, -0.165774, 0.077767, 0.192147, -0.305502, -0.005399, 0.391979, -0.647693, -0.489232, -0.280575, 0.104243, 0.114156, 0.106798, 0.071659, 0.13343, 0.130022, 0.127846, 0.131899, 0.107369, 0.109447, 0.161937, 0.34768, 0.354816, 0.119548]"
CNCCS(=O)(=O)N(C)c1c(C)cccc1C,"[-0.1793, -0.386246, 0.03772, -0.335453, 1.155935, -0.594318, -0.575098, -0.289617, -0.203356, 0.052156, 0.102197, -0.370779, -0.168667, -0.083722, -0.174519, 0.10437, -0.368109, 0.096029, 0.069132, 0.096031, 0.239844, 0.079367, 0.05158, 0.145625, 0.139563, 0.123606, 0.104061, 0.098954, 0.125365, 0.120413, 0.116139, 0.107787, 0.100498, 0.107006, 0.119551, 0.118984, 0.117269]"
NC(=O)c1c(NC(=O)C#Cc2ccccc2)sc2c1CCCC2,"[-0.703437, 0.629671, -0.587566, -0.252106, 0.168499, -0.384938, 0.614735, -0.52791, -0.236166, 0.010964, 0.102214, -0.118699, -0.094402, -0.081217, -0.094014, -0.115727, -0.007348, -0.032624, 0.024084, -0.148876, -0.119267, -0.115456, -0.143828, 0.35147, 0.34214, 0.323218, 0.118906, 0.114254, 0.109419, 0.113683, 0.118031, 0.086569, 0.07188, 0.072726, 0.071791, 0.074583, 0.073681, 0.088644, 0.082416]"
Cc1cc(SC(NC(=O)C(C)C)C(Cl)(Cl)Cl)ncn1,"[-0.410774, 0.380846, -0.288907, 0.252364, -0.087317, 0.064747, -0.452257, 0.554754, -0.521876, 3.2e-05, -0.348183, -0.349789, 0.265343, -0.122494, -0.091567, -0.103362, -0.388205, 0.279783, -0.444154, 0.133779, 0.137031, 0.13645, 0.150248, 0.120149, 0.298563, 0.076893, 0.117766, 0.106115, 0.116145, 0.108491, 0.112188, 0.110051, 0.087148]"
O=C(Cn1ccnn1)CC12CC3CC(CC(C3)C1)C2,"[-0.44395, 0.508124, -0.198767, 0.139257, -0.113996, -0.074127, -0.230556, -0.157446, -0.330685, 0.176864, -0.218071, 0.045811, -0.188633, 0.045127, -0.195066, 0.048041, -0.193308, -0.217661, -0.21956, 0.135862, 0.140083, 0.153969, 0.141745, 0.123558, 0.113757, 0.070681, 0.080701, 0.043769, 0.06782, 0.072479, 0.045118, 0.069288, 0.069852, 0.042727, 0.068929, 0.068379, 0.076781, 0.074387, 0.075225, 0.083495]"
Cc1oc(C(=O)O)cc1CSc1ccccc1O,"[-0.407027, 0.269793, -0.154216, 0.010495, 0.601505, -0.512956, -0.541233, -0.230255, -0.036461, -0.14857, -0.123416, -0.091306, -0.101307, -0.13602, -0.063711, -0.219364, 0.299903, -0.479757, 0.136974, 0.141869, 0.153251, 0.41609, 0.155467, 0.112618, 0.121006, 0.112553, 0.106246, 0.108748, 0.135344, 0.363739]"
CC(C)(C)N(CCC(=O)O)CC(=O)Nc1nccs1,"[-0.406985, 0.333933, -0.406906, -0.415054, -0.224235, -0.014416, -0.32208, 0.696399, -0.560618, -0.545908, -0.18592, 0.554013, -0.499634, -0.412281, 0.312382, -0.421592, 0.04732, -0.247661, 0.071448, 0.10532, 0.120464, 0.126862, 0.119424, 0.11265, 0.115044, 0.118262, 0.105893, 0.125055, 0.047733, 0.085987, 0.127674, 0.128294, 0.380232, 0.106794, 0.110585, 0.33037, 0.116067, 0.165086]"
COc1ccc2c(c1OC)C(=O)OC2Nn1cncn1,"[-0.134134, -0.179807, 0.160408, -0.19378, -0.101629, -0.014758, -0.202523, 0.174882, -0.220875, -0.129298, 0.598872, -0.496311, -0.33956, 0.267933, -0.378037, 0.238341, 0.064494, -0.428164, 0.15, -0.349007, 0.115055, 0.099523, 0.102412, 0.124786, 0.122046, 0.091026, 0.113941, 0.0948, 0.084741, 0.295771, 0.144716, 0.124134]"
Cn1ncc(C(=O)NC2CCCCC2Oc2ccccc2)c1N,"[-0.234648, 0.110282, -0.35517, -0.018819, -0.315386, 0.554192, -0.576515, -0.447227, 0.109637, -0.178134, -0.122487, -0.116213, -0.199191, 0.15496, -0.265066, 0.275259, -0.247515, -0.070946, -0.151676, -0.076624, -0.222276, 0.318519, -0.661715, 0.116922, 0.112695, 0.136867, 0.120956, 0.288229, 0.078173, 0.085173, 0.079086, 0.070957, 0.0688, 0.07038, 0.068979, 0.08189, 0.084946, 0.045495, 0.120923, 0.103866, 0.102594, 0.103466, 0.128068, 0.335853, 0.332441]"
NCC(O)(c1ccc(F)cc1)c1ccc(F)cc1,"[-0.663075, -0.035248, 0.235288, -0.546982, -0.024292, -0.103505, -0.230688, 0.29951, -0.171203, -0.22809, -0.091427, 0.008661, -0.104195, -0.228032, 0.295007, -0.171585, -0.235441, -0.091463, 0.27534, 0.276966, 0.075519, 0.072421, 0.376052, 0.110455, 0.141238, 0.141424, 0.113936, 0.108718, 0.140174, 0.140621, 0.113897]"
NCCCC(C(=O)N1CCc2ccccc21)c1ccccn1,"[-0.707107, 0.081342, -0.158481, -0.125703, -0.169721, 0.497906, -0.515331, -0.178114, -0.014157, -0.172302, 0.028135, -0.146977, -0.124807, -0.094369, -0.1898, 0.145507, 0.255007, -0.182152, -0.038108, -0.160839, 0.092993, -0.389775, 0.279191, 0.285944, 0.053158, 0.02559, 0.072876, 0.080923, 0.072146, 0.08726, 0.08083, 0.084263, 0.078035, 0.098764, 0.098483, 0.110849, 0.100106, 0.103318, 0.122662, 0.126823, 0.111461, 0.114075, 0.080097]"
CC(C)(C)OC(=O)N1CCc2ccc(F)c(C(=O)O)c21,"[-0.438454, 0.453854, -0.421142, -0.440944, -0.353287, 0.66817, -0.53686, -0.216098, -0.00163, -0.168561, 0.009235, -0.10346, -0.256961, 0.293133, -0.148247, -0.264509, 0.703096, -0.565091, -0.554321, 0.164796, 0.128387, 0.126194, 0.123907, 0.122153, 0.121614, 0.122403, 0.126766, 0.128206, 0.132465, 0.077301, 0.08334, 0.098113, 0.097879, 0.118769, 0.142988, 0.426798]"
N#Cc1cc(O)cc(-c2ccc(Cl)c(C(N)=O)c2)c1,"[-0.444005, 0.28107, 0.086472, -0.277268, 0.347957, -0.491385, -0.240786, 0.095263, 0.058294, -0.104874, -0.14339, 0.127259, -0.117524, -0.096419, 0.612768, -0.709357, -0.565445, -0.132284, -0.194076, 0.149276, 0.405043, 0.141361, 0.118168, 0.131221, 0.35486, 0.34984, 0.129861, 0.128098]"
CCC(C)NC(=O)c1cccc(CNC(=O)C2CCCC2)c1,"[-0.323066, -0.138842, 0.215598, -0.389047, -0.448057, 0.532415, -0.565764, -0.026616, -0.114673, -0.082666, -0.137648, 0.077706, -0.015952, -0.423113, 0.548728, -0.589734, -0.092532, -0.141771, -0.116512, -0.117783, -0.139278, -0.179633, 0.103767, 0.103162, 0.099099, 0.078682, 0.071138, 0.061719, 0.117935, 0.115646, 0.107746, 0.26911, 0.117411, 0.110397, 0.114189, 0.096377, 0.07357, 0.296758, 0.06371, 0.085082, 0.05786, 0.076001, 0.052072, 0.071558, 0.058598, 0.077442, 0.083129, 0.106084]"
CCCC(=O)Nc1c(C2=CCCCC2)c(C)nn1C,"[-0.326392, -0.054262, -0.274112, 0.600703, -0.565125, -0.462906, 0.17807, -0.207703, 0.074113, -0.157335, -0.112571, -0.121825, -0.12327, -0.161414, 0.205682, -0.376305, -0.401789, 0.130986, -0.239806, 0.099178, 0.098266, 0.100869, 0.071431, 0.069967, 0.104018, 0.11372, 0.314206, 0.094784, 0.075515, 0.075054, 0.070265, 0.066308, 0.070219, 0.067983, 0.078375, 0.081626, 0.124189, 0.121682, 0.130884, 0.120027, 0.133172, 0.113519]"
S=C1S/C(=C(\c2ccc(F)cc2)C)C(=O)N1,"[-0.371651, 0.239475, 0.020129, -0.194054, 0.183763, 0.021242, -0.097014, -0.222271, 0.299387, -0.162782, -0.220241, -0.099023, -0.379182, 0.567764, -0.493879, -0.376303, 0.117552, 0.145913, 0.145398, 0.11815, 0.140118, 0.140224, 0.128215, 0.349071]"
O=C1N=C(N)NC(=O)C2N=CN(COCCO)C12,"[-0.495758, 0.551558, -0.638059, 0.649258, -0.674566, -0.513494, 0.570771, -0.481107, 0.008902, -0.444866, 0.206584, -0.178732, 0.132225, -0.303102, 0.012207, 0.09008, -0.53736, -0.060642, 0.364222, 0.350287, 0.346977, 0.097946, 0.119966, 0.05365, 0.088051, 0.0803, 0.060976, 0.068077, 0.048329, 0.333034, 0.094287]"
CCC(C#N)c1c[nH]c2cccc(Br)c12,"[-0.32552, -0.104198, -0.018354, 0.310072, -0.476842, -0.064009, -0.042015, -0.272424, 0.183483, -0.198242, -0.084335, -0.179359, 0.07923, -0.106393, -0.084753, 0.10611, 0.109944, 0.100889, 0.080038, 0.083546, 0.097509, 0.127827, 0.319126, 0.125253, 0.112627, 0.120789]"
CCOC(=O)c1oc2cccc(O)c2c1CN1CCOCC1,"[-0.367766, 0.123796, -0.279101, 0.544614, -0.519208, 0.008006, -0.175015, 0.240162, -0.24648, -0.04119, -0.291826, 0.319571, -0.475966, -0.172478, 0.028173, -0.056864, -0.207122, -0.074982, 0.042187, -0.308851, 0.044808, -0.069846, 0.116888, 0.116944, 0.116717, 0.067091, 0.067314, 0.140678, 0.107101, 0.130803, 0.403783, 0.083968, 0.067415, 0.091235, 0.066255, 0.048114, 0.062469, 0.073723, 0.048404, 0.064463, 0.062013]"
S1C(Nc2ccc(C)cc2)=NC(=O)C1(CO)CO,"[-0.108027, 0.391127, -0.343263, 0.196097, -0.173522, -0.139616, 0.163347, -0.380414, -0.144994, -0.168462, -0.572641, 0.546179, -0.503615, -0.057033, 0.086288, -0.553656, 0.079771, -0.519098, 0.33025, 0.12804, 0.112223, 0.122375, 0.122166, 0.120104, 0.115486, 0.125632, 0.060794, 0.075152, 0.361563, 0.063249, 0.073912, 0.390586]"
CN(C)CCCN1C(=S)Nc2ccccc2C1c1ccccc1,"[-0.223516, -0.128368, -0.231102, -0.022785, -0.176521, -0.015348, -0.138798, 0.389285, -0.624255, -0.36255, 0.195892, -0.190273, -0.084461, -0.120983, -0.117617, -0.042327, 0.062817, 0.044871, -0.148051, -0.091361, -0.101116, -0.082209, -0.127413, 0.073168, 0.101902, 0.092742, 0.071677, 0.09425, 0.098199, 0.041468, 0.064411, 0.087011, 0.084734, 0.080535, 0.075088, 0.316956, 0.124259, 0.108627, 0.108049, 0.110719, 0.073627, 0.107007, 0.106202, 0.102897, 0.104257, 0.108406]"
COC(=O)c1ncn(C)c(=O)c1OCc1ccccc1,"[-0.125961, -0.245112, 0.589824, -0.503414, 0.00588, -0.384367, 0.174258, -0.043423, -0.233345, 0.409362, -0.526979, 0.054357, -0.18571, 0.023091, 0.066009, -0.135538, -0.098238, -0.105929, -0.097133, -0.152283, 0.112503, 0.104703, 0.106793, 0.110529, 0.123193, 0.123038, 0.134847, 0.084825, 0.084502, 0.109174, 0.104074, 0.103518, 0.104087, 0.108863]"
[O-][N+](=O)c1n2c(nc1N(C(C)C)C(C)C)cccc2,"[-0.418257, 0.559357, -0.445294, -0.07877, 0.011619, 0.32373, -0.51169, 0.273457, -0.199018, 0.228686, -0.391978, -0.392967, 0.207021, -0.377454, -0.394468, -0.203663, -0.040736, -0.173956, 0.0253, 0.058208, 0.121299, 0.115319, 0.110586, 0.109545, 0.114372, 0.116402, 0.051366, 0.115812, 0.108609, 0.121774, 0.117828, 0.111437, 0.108522, 0.144534, 0.120462, 0.128484, 0.124522]"
COC(=O)c1cc(Cl)cc(I)c1N,"[-0.127554, -0.244544, 0.575636, -0.523261, -0.17471, -0.143067, 0.123969, -0.137138, -0.143401, -0.056217, -0.061438, 0.291892, -0.620201, 0.103979, 0.103711, 0.112709, 0.135025, 0.137837, 0.317297, 0.329475]"
CCOc1cc(CO)cc2c1OC(C)(C)C(=O)N2,"[-0.366931, 0.119006, -0.224396, 0.183682, -0.322683, 0.079374, 0.090887, -0.545757, -0.282175, 0.14219, 0.044789, -0.2537, 0.277681, -0.41032, -0.424724, 0.488563, -0.543137, -0.386502, 0.118175, 0.113205, 0.116995, 0.05876, 0.061984, 0.119964, 0.075654, 0.052245, 0.375365, 0.120052, 0.132329, 0.129941, 0.127937, 0.12432, 0.139208, 0.137357, 0.330662]"
CC1C(OC(=O)C(O)c2ccccc2)CCC(C)(C)N1C,"[-0.384051, 0.108255, 0.162306, -0.306293, 0.547671, -0.516656, 0.083603, -0.536768, 0.038215, -0.135608, -0.087021, -0.108913, -0.081692, -0.146135, -0.181407, -0.188021, 0.301593, -0.416524, -0.403883, -0.246831, -0.211791, 0.112141, 0.112271, 0.110306, 0.048675, 0.050518, 0.097225, 0.37102, 0.109685, 0.104793, 0.105248, 0.105337, 0.107157, 0.093291, 0.085481, 0.073463, 0.087354, 0.105863, 0.111969, 0.112204, 0.116163, 0.111044, 0.112208, 0.075073, 0.095261, 0.096201]"
S(C(C)C)CC(=O)Nc1nc2c(cn1)CCc1c-2cccc1,"[-0.161252, 0.129581, -0.359109, -0.36746, -0.302907, 0.614241, -0.513026, -0.46266, 0.539827, -0.478198, 0.223816, -0.039925, 0.089579, -0.415229, -0.151005, -0.168064, 0.090102, -0.02851, -0.103995, -0.111673, -0.080515, -0.162621, 0.067367, 0.11782, 0.115056, 0.112343, 0.110543, 0.113032, 0.109158, 0.128037, 0.141812, 0.313813, 0.096298, 0.092304, 0.090441, 0.089814, 0.094054, 0.104374, 0.108044, 0.104923, 0.109773]"
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O,"[-0.133475, -0.2157, 0.081548, -0.164229, -0.066641, 0.101461, -0.228065, 0.071706, -0.181521, -0.194167, 0.098746, -0.251723, -0.129038, 0.170847, -0.445744, -0.114454, 0.13933, -0.191126, -0.026863, -0.198172, -0.233636, -0.324854, 0.432656, -0.478919, 0.096328, 0.091788, 0.099279, 0.128608, 0.08772, 0.048577, 0.097947, 0.08915, 0.114674, 0.129552, 0.092935, 0.097743, 0.108741, 0.388367, 0.080882, 0.091384, 0.040006, 0.072362, 0.078624, 0.102603, 0.099287, 0.125494, 0.119981]"
CC(CC(=O)Nc1nnc2ccccn12)NC(=O)c1ccccc1,"[-0.398414, 0.245844, -0.347295, 0.605563, -0.518235, -0.465844, 0.353266, -0.322785, -0.317664, 0.256641, -0.176774, -0.06764, -0.156642, 0.027588, -0.055276, -0.460123, 0.527857, -0.559256, -0.044379, -0.10663, -0.093289, -0.092979, -0.089876, -0.120703, 0.118572, 0.127625, 0.116286, 0.055881, 0.129048, 0.135957, 0.331505, 0.14485, 0.119812, 0.131474, 0.12119, 0.299417, 0.114571, 0.109229, 0.107345, 0.105442, 0.108845]"
Clc1ccc(N=c2sn3c(n2)SCC3)cc1,"[-0.151346, 0.13672, -0.147787, -0.159283, 0.234226, -0.409584, 0.355794, -0.026917, -0.157053, 0.308447, -0.461774, -0.009276, -0.149869, 0.010627, -0.171797, -0.143466, 0.128207, 0.128622, 0.129684, 0.117474, 0.097284, 0.085255, 0.128844, 0.126968]"
CC(=O)N1CCCC1C1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C,"[-0.467874, 0.572048, -0.592132, -0.207149, -0.012917, -0.134126, -0.165859, 0.079824, 0.065022, -0.167959, -0.132701, -0.003696, -0.248731, 0.317583, -0.296201, 0.327272, -0.451073, 0.50781, -0.518037, -0.177796, -0.201764, 0.57307, -0.546826, -0.116843, -0.210799, 0.140861, 0.141734, 0.149274, 0.067169, 0.060803, 0.084943, 0.076016, 0.088418, 0.08493, 0.053753, 0.055651, 0.086261, 0.089991, 0.090939, 0.073516, 0.059921, 0.069077, 0.123064, 0.129296, 0.116884, 0.130909, 0.11639, 0.120054]"
COc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12,"[-0.125846, -0.19077, 0.429045, -0.439293, 0.279371, -0.169018, 1.073617, -0.583451, -0.587955, -0.099858, -0.072987, -0.088342, -0.066724, -0.089718, -0.080089, -0.181239, -0.126987, 0.047224, 0.178717, -0.174188, -0.127525, 0.159979, -0.212141, 0.114527, 0.11126, 0.116078, 0.119259, 0.115568, 0.11066, 0.114438, 0.123591, 0.154578, 0.16822]"
CC(C)(C)OC(=O)NCCCCC(N)NC(=O)c1ccccc1,"[-0.436827, 0.453312, -0.423345, -0.440366, -0.356911, 0.729687, -0.625334, -0.484697, 0.02989, -0.157922, -0.118063, -0.234399, 0.350422, -0.743169, -0.465984, 0.55355, -0.588811, -0.01899, -0.121661, -0.090889, -0.094964, -0.08834, -0.115863, 0.122295, 0.125276, 0.129013, 0.12084, 0.122045, 0.121128, 0.129972, 0.121085, 0.125374, 0.306408, 0.073479, 0.064893, 0.072788, 0.078662, 0.071522, 0.066622, 0.077397, 0.080266, 0.050749, 0.280886, 0.291544, 0.305125, 0.115577, 0.107181, 0.105864, 0.108155, 0.115527]"
ClC[S@@+](=O)(O)N([C@H](C(=O)OC)C(C)C)CC=C,"[-0.023291, -0.238907, 1.194618, -0.482579, -0.558198, -0.313826, -0.040543, 0.563221, -0.485413, -0.186389, -0.12519, 0.104435, -0.371863, -0.377032, -0.024374, -0.083905, -0.301476, 0.196042, 0.205836, 0.461411, 0.109409, 0.131163, 0.120601, 0.118082, 0.067098, 0.107693, 0.108288, 0.129466, 0.11391, 0.114893, 0.12287, 0.12301, 0.10347, 0.116764, 0.151139, 0.149565]"
COc1ccc(S(=O)(=O)NC(C(C)C)C(C)C)cc1,"[-0.137377, -0.205264, 0.281965, -0.236822, -0.049082, -0.144796, 1.16692, -0.594417, -0.582217, -0.58296, 0.108105, 0.08328, -0.364531, -0.361141, 0.078358, -0.366335, -0.362159, -0.059457, -0.205195, 0.100754, 0.114076, 0.100895, 0.128713, 0.123643, 0.300077, 0.054466, 0.046294, 0.105008, 0.105145, 0.103636, 0.101126, 0.100956, 0.105381, 0.051175, 0.101146, 0.10543, 0.105133, 0.108953, 0.106192, 0.105167, 0.123946, 0.135812]"
O=C1N(Cc2ccccc2)C(=O)C(C)(C)OC1(C)C,"[-0.47851, 0.445353, -0.201324, -0.056918, 0.074881, -0.147526, -0.094165, -0.106576, -0.097798, -0.143334, 0.446497, -0.478817, 0.268905, -0.407515, -0.420642, -0.336109, 0.271395, -0.417889, -0.407061, 0.099022, 0.100701, 0.11237, 0.103828, 0.103177, 0.104738, 0.111188, 0.126871, 0.124695, 0.13257, 0.13576, 0.137476, 0.120817, 0.120017, 0.136424, 0.134263, 0.124712, 0.131667, 0.126855]"
Cc1cc(Sc2cc(N)cc(S(N)(=O)=O)c2)n(C)n1,"[-0.37995, 0.249806, -0.342065, 0.051836, -0.084972, 0.105982, -0.242791, 0.320417, -0.65565, -0.212131, -0.07429, 1.232671, -0.7962, -0.599665, -0.598549, -0.17877, 0.188145, -0.248135, -0.396167, 0.125031, 0.124365, 0.129004, 0.156029, 0.132492, 0.329185, 0.323374, 0.137087, 0.354009, 0.358894, 0.121611, 0.113177, 0.120062, 0.136158]"
CC(C)(CN1CC(C)(C)C(C)(O)C1)N1CCOCC1,"[-0.412155, 0.277435, -0.402252, -0.101292, -0.163569, -0.082887, 0.14427, -0.375951, -0.370682, 0.32646, -0.431738, -0.564247, -0.138369, -0.273865, -0.068389, 0.051729, -0.314196, 0.042851, -0.063144, 0.111025, 0.105533, 0.119892, 0.106888, 0.111938, 0.107646, 0.054759, 0.075794, 0.065608, 0.055939, 0.107186, 0.108815, 0.111448, 0.106221, 0.108212, 0.104968, 0.119303, 0.119732, 0.118584, 0.366419, 0.059022, 0.074482, 0.055398, 0.07091, 0.049171, 0.070103, 0.064385, 0.04675, 0.083665, 0.060195]"
COCCOc1ncccc1-c1noc(C2CCCN2C2CCC2)n1,"[-0.128636, -0.245775, 0.015842, 0.030616, -0.299426, 0.398159, -0.406093, 0.127308, -0.171218, -0.0339, -0.118669, 0.312099, -0.233823, -0.10715, 0.366878, 0.031545, -0.158492, -0.137365, -0.018232, -0.242791, 0.12181, -0.19456, -0.119609, -0.191158, -0.467671, 0.06886, 0.078329, 0.097444, 0.072266, 0.064311, 0.048684, 0.085053, 0.087911, 0.123585, 0.115882, 0.075008, 0.094511, 0.091944, 0.083066, 0.075223, 0.061742, 0.051829, 0.020252, 0.086946, 0.081109, 0.071734, 0.07193, 0.086231, 0.076461]"
CCOC(=O)C[C@@]12CCCN[C@]1(C)CCc1ccccc12,"[-0.359864, 0.121872, -0.30625, 0.619829, -0.535027, -0.325214, 0.076397, -0.176974, -0.143043, 0.018734, -0.466981, 0.247469, -0.404197, -0.209442, -0.152197, 0.06554, -0.158, -0.108312, -0.107379, -0.13499, 0.004468, 0.113922, 0.113469, 0.11444, 0.063011, 0.065538, 0.115895, 0.118998, 0.075796, 0.084327, 0.078295, 0.078936, 0.060628, 0.03148, 0.24541, 0.116403, 0.115752, 0.116175, 0.079696, 0.08301, 0.084584, 0.08142, 0.104196, 0.100637, 0.100093, 0.09145]"
COc1ccc(Br)cc1CC(N)CC(F)(F)F,"[-0.134101, -0.194457, 0.195726, -0.215801, -0.125682, 0.093352, -0.152428, -0.184961, 0.023554, -0.230696, 0.250466, -0.711362, -0.407326, 0.811072, -0.269379, -0.277073, -0.25676, 0.098774, 0.098974, 0.111218, 0.125677, 0.12552, 0.127194, 0.092922, 0.096272, 0.048565, 0.292303, 0.292612, 0.132025, 0.143798]"
n1c2n(C(C)C)nc(C#Cc3ccncc3)c2c(N)nc1,"[-0.475176, 0.272513, 0.059935, 0.208098, -0.388825, -0.390227, -0.294256, 0.199502, -0.122591, -0.097828, 0.16755, -0.175341, 0.093985, -0.341915, 0.098558, -0.173065, -0.265012, 0.488683, -0.636606, -0.513881, 0.286325, 0.063975, 0.125546, 0.116054, 0.11845, 0.117777, 0.125612, 0.118179, 0.129127, 0.094776, 0.089883, 0.12891, 0.350752, 0.340382, 0.080153]"
Cc1c(C)c(C)c(Sc2c(C#N)c(=O)n(C)c(=O)n2C)c(C)c1C,"[-0.361202, 0.053151, 0.040599, -0.362541, 0.064839, -0.372291, -0.087889, 0.011034, 0.16492, -0.246973, 0.30415, -0.45326, 0.499226, -0.51084, -0.173924, -0.206369, 0.569532, -0.537828, -0.083066, -0.216453, 0.063134, -0.366907, 0.042002, -0.360757, 0.117286, 0.12214, 0.117149, 0.119153, 0.117352, 0.118673, 0.122619, 0.102735, 0.128841, 0.12779, 0.121128, 0.12607, 0.112696, 0.124403, 0.136239, 0.124124, 0.11479, 0.119752, 0.11829, 0.120576, 0.115908]"
CN1C(CO)C(O)C(O)C1n1cnc2c(N)ncnc12,"[-0.227885, -0.245683, 0.014776, 0.075755, -0.538896, 0.154378, -0.555478, 0.115198, -0.551829, 0.143588, -0.099502, 0.141635, -0.400916, -0.057755, 0.442114, -0.63208, -0.511206, 0.267798, -0.453987, 0.265609, 0.095336, 0.108186, 0.082625, 0.066485, 0.048085, 0.061967, 0.371879, 0.0522, 0.378699, 0.054843, 0.352927, 0.062498, 0.125859, 0.357309, 0.349669, 0.0858]"
O=C1CS(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2N1,"[-0.526468, 0.60995, -0.400625, 0.593962, -0.572359, -0.121038, -0.060508, -0.087557, -0.068024, 0.888205, -0.486074, -0.490349, 0.56947, -0.210152, -0.191157, -0.208736, -0.169817, 0.235095, -0.433824, 0.183752, 0.181996, 0.138679, 0.133102, 0.148808, 0.343666]"
s1c(-c2cc3c(cc2)C(=O)NC3)ccc1/C=C1/NC(O)=NC1=O,"[0.011176, 0.000249, 0.087879, -0.183814, 0.07153, -0.092848, -0.077888, -0.142502, 0.524895, -0.575042, -0.435792, -0.017975, -0.163192, -0.137499, 0.033433, -0.16418, 0.081164, -0.434922, 0.656716, -0.480904, -0.674463, 0.533471, -0.479118, 0.124908, 0.121341, 0.115754, 0.328415, 0.091416, 0.091399, 0.133339, 0.141068, 0.129485, 0.34508, 0.437422]"
CC(c1ccccc1)c1ncc(-c2ccncc2)o1,"[-0.340642, -0.052615, 0.081459, -0.142866, -0.089108, -0.108979, -0.091217, -0.157205, 0.383316, -0.418883, -0.074549, 0.135518, 0.074859, -0.183792, 0.09321, -0.356946, 0.09773, -0.179397, -0.211214, 0.114453, 0.116729, 0.113735, 0.096477, 0.106697, 0.104124, 0.104067, 0.10433, 0.10788, 0.140815, 0.127111, 0.090595, 0.090548, 0.123761]"
COc1ccc(C(=O)Nn2nnc3ccccc3c2=O)cc1OC,"[-0.138359, -0.184273, 0.148098, -0.212066, -0.114473, -0.052443, 0.543005, -0.507347, -0.377849, 0.087537, -0.060793, -0.21346, 0.166773, -0.133575, -0.058695, -0.077248, -0.070264, -0.093281, 0.44047, -0.480833, -0.227863, 0.163962, -0.193094, -0.128687, 0.099426, 0.112984, 0.101058, 0.125861, 0.12219, 0.308291, 0.129705, 0.117416, 0.117621, 0.120923, 0.13499, 0.09662, 0.092593, 0.09508]"
CC1=C(c2ccccc2)C(=C2C=CC(=O)C=C2O)NN1,"[-0.392689, 0.246724, -0.157144, 0.090705, -0.129466, -0.088639, -0.101245, -0.088579, -0.14448, 0.193078, -0.174205, -0.068474, -0.278183, 0.466806, -0.590473, -0.446551, 0.330829, -0.489992, -0.226419, -0.253291, 0.141655, 0.141809, 0.138815, 0.110329, 0.108962, 0.106529, 0.102915, 0.109804, 0.091118, 0.11938, 0.143365, 0.405737, 0.287231, 0.29404]"
CC(=CC(=O)N1CCN(c2ccccc2)CC1)N1CCCC1,"[-0.408615, 0.306668, -0.505951, 0.520427, -0.595133, -0.202831, -0.041075, -0.050357, -0.214544, 0.179407, -0.208264, -0.079588, -0.137299, -0.08636, -0.190809, -0.039342, -0.037763, -0.106782, -0.01558, -0.139134, -0.136483, -0.020726, 0.144557, 0.135642, 0.116578, 0.104512, 0.064073, 0.08739, 0.090468, 0.071625, 0.112849, 0.101139, 0.100321, 0.101444, 0.111948, 0.072523, 0.06271, 0.087213, 0.06276, 0.063214, 0.068811, 0.082991, 0.076744, 0.077252, 0.08194, 0.060154, 0.071276]"
Brc1ccc(C(=O)C[n+]2cn(C=C)cc2)cc1,"[-0.085794, 0.137945, -0.133156, -0.050679, -0.059592, 0.434756, -0.438374, -0.170539, 0.091903, 0.077978, 0.081134, 0.028582, -0.314179, -0.078473, -0.072705, -0.078237, -0.130317, 0.139555, 0.122048, 0.138514, 0.142556, 0.167194, 0.128862, 0.17547, 0.161762, 0.163511, 0.167421, 0.118083, 0.134772]"
CN(C1CCCCC1)C(CN1CCNCC1)c1cccs1,"[-0.223561, -0.222821, 0.116102, -0.168299, -0.118184, -0.125632, -0.109461, -0.177764, 0.06027, -0.075082, -0.213231, -0.054885, -0.009483, -0.437142, -0.010831, -0.050446, -0.002496, -0.169167, -0.114601, -0.201894, 0.047444, 0.076268, 0.096093, 0.100517, 0.016431, 0.076534, 0.074968, 0.062246, 0.063981, 0.062857, 0.064124, 0.065453, 0.06491, 0.065247, 0.07899, 0.063426, 0.045083, 0.076494, 0.073687, 0.066698, 0.06541, 0.039618, 0.241379, 0.035861, 0.069015, 0.060621, 0.066322, 0.120061, 0.120662, 0.148202]"
O(c1c(OC)cc2ncc(N(c3ccccc3)C)nc2c1)C,"[-0.183569, 0.184787, 0.15243, -0.179872, -0.1316, -0.299367, 0.149033, -0.31516, -0.015251, 0.284398, -0.162102, 0.172756, -0.179751, -0.082796, -0.114197, -0.082931, -0.179225, -0.206318, -0.413447, 0.181122, -0.299102, -0.132334, 0.110106, 0.100869, 0.098762, 0.132581, 0.097228, 0.124122, 0.106755, 0.10615, 0.108566, 0.121201, 0.10677, 0.111346, 0.097229, 0.144678, 0.092735, 0.095969, 0.097431]"
N#CCN(CC(=O)NC(c1ccccc1)c1nccs1)C1CC1,"[-0.46294, 0.315696, -0.067757, -0.171363, -0.177162, 0.560387, -0.552095, -0.435464, 0.079478, 0.048287, -0.134934, -0.087925, -0.10094, -0.090656, -0.138216, 0.133162, -0.34537, 0.040253, -0.219538, 0.070177, 0.08019, -0.253294, -0.277452, 0.109231, 0.108438, 0.123713, 0.086944, 0.288089, 0.097393, 0.10545, 0.106694, 0.104233, 0.107919, 0.111578, 0.115702, 0.16511, 0.080147, 0.118391, 0.123966, 0.11543, 0.119046]"
Cn1c(=O)[nH]c(=O)c2c1nc1n2CC(=O)N1C1CCCCC1,"[-0.198829, -0.12702, 0.629389, -0.593628, -0.488214, 0.531361, -0.56232, -0.170345, 0.266673, -0.517209, 0.388215, -0.065841, -0.149947, 0.518022, -0.487619, -0.224313, 0.166982, -0.193484, -0.117989, -0.128479, -0.119743, -0.194324, 0.132068, 0.115999, 0.115533, 0.34559, 0.145333, 0.145353, 0.065935, 0.083764, 0.090324, 0.07299, 0.068466, 0.068184, 0.072235, 0.073329, 0.068812, 0.083898, 0.090851]"
S=C(NC[C@]1(C)CC(C)(C)C[C@@H](O)C1)c1cc([N+]([O-])=O)ccc1,"[-0.477362, 0.271612, -0.274298, -0.049242, 0.177323, -0.38671, -0.232638, 0.239289, -0.389547, -0.390581, -0.2487, 0.273873, -0.583782, -0.270929, 0.039656, -0.153319, 0.059272, 0.582062, -0.387599, -0.389381, -0.108428, -0.071222, -0.078294, 0.278606, 0.075824, 0.079706, 0.116633, 0.115747, 0.108648, 0.087689, 0.083032, 0.103617, 0.109258, 0.10557, 0.108102, 0.109305, 0.102196, 0.094283, 0.087849, 0.022572, 0.373273, 0.08609, 0.091403, 0.133257, 0.132807, 0.12484, 0.118639]"
Cc1nonc1-c1nc(-c2c(C)ncc3c2CCNC3)no1,"[-0.391225, 0.23754, -0.238141, 0.087937, -0.156561, 0.007267, 0.362814, -0.437704, 0.327129, -0.151476, 0.301013, -0.405965, -0.388099, 0.057536, -0.012795, 0.097923, -0.195073, 0.019019, -0.427215, -0.013045, -0.244149, -0.069684, 0.15194, 0.15164, 0.149007, 0.133277, 0.129871, 0.133292, 0.091641, 0.09582, 0.100228, 0.04123, 0.073743, 0.249097, 0.07912, 0.053047]"
CC(c1nccs1)N(C)c1nc2nonc2nc1NC1CCCC1,"[-0.385635, 0.119518, 0.143925, -0.360147, 0.034644, -0.223531, 0.055321, -0.231399, -0.215478, 0.271506, -0.334025, 0.206511, -0.236362, 0.083228, -0.278771, 0.235779, -0.437306, 0.299325, -0.352121, 0.183123, -0.178286, -0.121026, -0.112828, -0.172713, 0.124269, 0.1356, 0.126706, 0.077987, 0.117414, 0.164404, 0.106255, 0.114533, 0.114433, 0.2702, 0.060633, 0.081732, 0.083451, 0.069625, 0.070691, 0.065223, 0.067325, 0.075131, 0.081133]"
O=C1OC[C@H]2O[C@H]2c2ccc(cc2)Oc2c(O)ccc(c2)CC1,"[-0.548746, 0.627085, -0.28887, 0.029929, 0.064396, -0.299556, 0.053738, 0.03192, -0.114311, -0.196804, 0.247465, -0.191903, -0.113792, -0.243185, 0.154613, 0.220397, -0.478025, -0.240621, -0.150147, 0.096697, -0.25938, -0.133911, -0.282936, 0.090942, 0.056944, 0.092389, 0.089815, 0.116195, 0.141242, 0.138562, 0.118801, 0.400156, 0.128231, 0.111637, 0.111376, 0.097325, 0.090128, 0.133276, 0.098928]"
CCN(C(=O)C(C)C)C(c1cccnc1)c1ccc2c(c1)CCO2,"[-0.356703, 0.019574, -0.212142, 0.482608, -0.56222, 0.002369, -0.348648, -0.34947, 0.046379, 0.015412, -0.092749, -0.137202, 0.074963, -0.342131, 0.055371, 0.015806, -0.117963, -0.216818, 0.217671, 0.003085, -0.169646, -0.18804, 0.072641, -0.267797, 0.109281, 0.105795, 0.113675, 0.073974, 0.066496, 0.065292, 0.10623, 0.105801, 0.110875, 0.101552, 0.116918, 0.115014, 0.085544, 0.104293, 0.11412, 0.083487, 0.087719, 0.099067, 0.131374, 0.120989, 0.098396, 0.099561, 0.070547, 0.069651]"
S=C(N1CC=CCC1)NN=C(c1ncccc1)C,"[-0.59167, 0.3548, -0.127404, -0.008885, -0.149989, -0.110203, -0.145555, -0.02555, -0.208826, -0.203719, 0.210537, 0.182862, -0.368071, 0.096037, -0.152594, -0.032395, -0.170596, -0.404442, 0.081261, 0.094951, 0.114869, 0.098683, 0.085858, 0.096758, 0.080329, 0.090289, 0.249773, 0.08775, 0.118197, 0.114462, 0.126692, 0.136275, 0.135354, 0.144161]"
Cc1ccn(N2CCc3ccccc32)c(=O)c1C#Cc1cncnc1,"[-0.372443, 0.200747, -0.26062, 0.021668, -0.016645, -0.085213, -0.046466, -0.175907, 0.038096, -0.142424, -0.117889, -0.091098, -0.172076, 0.085974, 0.443421, -0.550187, -0.108062, -0.051584, -0.143227, 0.055402, 0.106951, -0.365062, 0.253353, -0.363048, 0.104098, 0.133042, 0.123654, 0.134104, 0.134411, 0.119879, 0.080473, 0.087982, 0.09262, 0.100999, 0.113984, 0.103413, 0.107568, 0.124235, 0.105361, 0.084627, 0.105891]"
Cn1c(=O)c2c(nc3n2CC(=O)N3c2ccc(F)cc2)n(C)c1=O,"[-0.200505, -0.200051, 0.473636, -0.540561, -0.161408, 0.256366, -0.487373, 0.381703, -0.049173, -0.158993, 0.521196, -0.460747, -0.199439, 0.181314, -0.148133, -0.214644, 0.291221, -0.165052, -0.21114, -0.156395, -0.12286, -0.201133, 0.566401, -0.568285, 0.116229, 0.115717, 0.127185, 0.149552, 0.149384, 0.122004, 0.14798, 0.145614, 0.134137, 0.116952, 0.116622, 0.132677]"
Cc1ccc(O)c(CNc2nn(-c3ccccc3Cl)cc2C)n1,"[-0.400565, 0.282627, -0.170915, -0.186793, 0.222325, -0.475489, 0.115261, -0.038033, -0.412778, 0.260773, -0.408719, 0.061124, 0.097021, -0.146692, -0.096923, -0.076163, -0.153844, 0.078345, -0.083877, -0.146389, -0.008479, -0.336368, -0.394754, 0.121717, 0.122481, 0.125137, 0.119613, 0.126023, 0.397436, 0.092626, 0.084929, 0.272851, 0.13066, 0.110437, 0.110028, 0.128638, 0.135851, 0.117419, 0.117073, 0.106386]"
[O-][N+](=O)c1oc(C=NNC(=O)c2[n+]([O-])cn(C)c2C)cc1,"[-0.392123, 0.546981, -0.407863, 0.159372, -0.176781, 0.236513, -0.055548, -0.101107, -0.250656, 0.511874, -0.51557, -0.201511, 0.320394, -0.543764, -0.089715, 0.033365, -0.225984, 0.191956, -0.397514, -0.205305, -0.162581, 0.130686, 0.281367, 0.153653, 0.134619, 0.131411, 0.122256, 0.155811, 0.136212, 0.137213, 0.164692, 0.177647]"
CCC(CC)N(C)C(=O)C(O)C(O)c1nc2ccccc2s1,"[-0.324733, -0.132647, 0.105899, -0.130764, -0.324987, -0.118351, -0.214403, 0.445674, -0.551857, 0.076395, -0.524848, 0.137447, -0.562194, 0.170596, -0.384681, 0.18389, -0.160988, -0.094273, -0.101225, -0.122562, -0.025535, 0.024792, 0.100807, 0.101137, 0.103555, 0.072463, 0.079752, 0.066661, 0.079585, 0.070718, 0.104645, 0.098747, 0.104231, 0.103299, 0.10385, 0.110904, 0.064062, 0.34936, 0.071847, 0.377758, 0.128122, 0.106138, 0.111091, 0.120625]"
Cc1cc(N2c3ccccc3CC2C)n2ncnc2n1,"[-0.403849, 0.384336, -0.40102, 0.316908, -0.165206, 0.133071, -0.176982, -0.094096, -0.113389, -0.14104, 0.041458, -0.220934, 0.184774, -0.391352, 0.009492, -0.30866, 0.173893, -0.509765, 0.435265, -0.49412, 0.134348, 0.136199, 0.131796, 0.141774, 0.120421, 0.1099, 0.103866, 0.117686, 0.1036, 0.111623, 0.061591, 0.108678, 0.116223, 0.120544, 0.12297]"
CC(C)(C)c1onc(OCP(=O)(O)O)c1CC(N)C(=O)O,"[-0.389262, 0.21796, -0.382585, -0.385651, 0.158556, -0.059307, -0.402146, 0.325401, -0.175268, -0.238277, 1.388695, -0.812388, -0.701081, -0.69781, -0.167235, -0.155472, 0.068667, -0.692701, 0.639706, -0.577339, -0.532547, 0.120173, 0.114329, 0.115249, 0.116065, 0.122163, 0.116511, 0.117814, 0.12178, 0.114794, 0.148271, 0.144917, 0.461451, 0.463844, 0.107051, 0.107759, 0.067735, 0.303144, 0.312001, 0.395032]"
CC(C)[C@H]1C(=O)O[C@H]2[C@@H](c3cc(C#N)ccc3OC2(C)C)N1C,"[-0.369439, 0.109771, -0.378208, -0.067354, 0.570411, -0.511071, -0.285497, 0.062025, 0.017821, -0.065486, -0.113834, 0.015202, 0.275835, -0.465775, -0.087085, -0.198954, 0.246668, -0.266219, 0.336118, -0.428787, -0.422236, -0.195743, -0.233164, 0.113099, 0.109889, 0.102952, 0.060469, 0.116175, 0.09987, 0.112991, 0.096989, 0.070952, 0.079364, 0.126703, 0.123978, 0.139865, 0.127204, 0.136173, 0.137577, 0.1338, 0.131031, 0.127964, 0.108928, 0.085926, 0.113103]"
NC(=O)c1ccccc1Oc1c(N)cccc1Cl,"[-0.706172, 0.609241, -0.588392, -0.163385, -0.069523, -0.121685, -0.048014, -0.213067, 0.240241, -0.232531, 0.05898, 0.228431, -0.64208, -0.227892, -0.066689, -0.202141, 0.060271, -0.080236, 0.32848, 0.349771, 0.118006, 0.110986, 0.110837, 0.128002, 0.323356, 0.33254, 0.122967, 0.113013, 0.126686]"
CCn1cncc1S(=O)(=O)Oc1cccc(OC)c1,"[-0.356728, 0.012244, 0.037681, 0.131564, -0.38049, 0.029194, -0.168176, 1.180178, -0.556358, -0.534583, -0.37581, 0.321557, -0.253763, -0.035644, -0.274093, 0.293744, -0.209863, -0.131689, -0.352558, 0.128494, 0.11355, 0.120697, 0.089781, 0.094361, 0.12579, 0.136989, 0.133348, 0.105242, 0.118567, 0.097482, 0.095996, 0.110359, 0.152938]"
CC(C#N)(Nc1ccc(Cl)cc1)c1cccnc1,"[-0.410151, 0.25702, 0.236836, -0.414887, -0.434979, 0.240649, -0.191853, -0.140478, 0.12661, -0.158921, -0.141346, -0.185456, -0.023691, -0.074848, -0.137621, 0.092322, -0.327439, 0.053128, 0.135327, 0.143884, 0.141519, 0.284155, 0.113517, 0.133332, 0.127341, 0.123905, 0.11947, 0.125403, 0.092727, 0.094526]"
Cn1cc2c(n1)C1CN(C(=O)c3cc(C(F)(F)F)nn3C)CC1C2,"[-0.252991, 0.207625, -0.163746, -0.062442, 0.102708, -0.380593, -0.057872, -0.052788, -0.157414, 0.448384, -0.542151, -0.01541, -0.235528, -0.057948, 0.768326, -0.253266, -0.244456, -0.251035, -0.284856, 0.234841, -0.257506, -0.068373, 0.00392, -0.172185, 0.112665, 0.133131, 0.11562, 0.138434, 0.085969, 0.097523, 0.08424, 0.160331, 0.128372, 0.133871, 0.136797, 0.077967, 0.080463, 0.069494, 0.095943, 0.093937]"
C#CCN1CC(CC)Oc2ccc(Br)nc21,"[-0.372483, 0.016606, 0.007191, -0.165566, -0.11473, 0.183401, -0.139134, -0.322339, -0.254153, 0.130965, -0.133526, -0.207017, 0.247715, -0.156515, -0.406465, 0.234501, 0.250695, 0.094491, 0.113461, 0.086875, 0.095737, 0.053926, 0.086387, 0.084536, 0.101007, 0.104553, 0.103113, 0.139866, 0.136903]"
O=C(OCC)C1(O)OC2=C(C(=O)CC(C)(C)C2)C(c2ccccc2)C1,"[-0.49765, 0.497776, -0.261527, 0.123574, -0.37712, 0.383052, -0.553434, -0.296776, 0.30614, -0.248233, 0.46709, -0.49224, -0.318117, 0.250637, -0.383881, -0.388084, -0.274275, 0.017673, 0.089285, -0.14438, -0.092359, -0.117267, -0.096755, -0.146155, -0.277314, 0.075425, 0.070092, 0.117705, 0.120123, 0.124368, 0.397351, 0.117342, 0.114777, 0.114055, 0.095259, 0.110848, 0.109054, 0.110854, 0.107146, 0.117984, 0.114668, 0.076025, 0.106449, 0.10026, 0.100604, 0.100607, 0.097015, 0.105843, 0.126487]"
CCC1(C)Oc2ccc(NCc3ccc(S(C)=O)cc3)cc2O1,"[-0.310446, -0.207299, 0.492415, -0.462302, -0.296844, 0.120387, -0.181881, -0.252973, 0.231986, -0.402524, -0.014506, 0.083136, -0.128305, -0.11734, -0.048581, 0.572277, -0.463296, -0.606061, -0.096189, -0.135886, -0.320259, 0.182581, -0.30375, 0.105194, 0.106718, 0.101106, 0.100113, 0.100123, 0.140563, 0.138598, 0.141129, 0.131682, 0.111061, 0.265117, 0.063418, 0.073883, 0.113504, 0.111645, 0.163398, 0.161726, 0.155652, 0.119382, 0.114331, 0.147318]"
CCOC(=O)c1c(SC)nc(SC)c2c1CCC2,"[-0.362852, 0.124554, -0.292757, 0.602877, -0.535655, -0.216917, 0.190802, -0.060228, -0.339015, -0.365925, 0.15925, -0.059677, -0.339551, -0.041863, 0.11549, -0.164743, -0.109245, -0.145089, 0.116571, 0.115701, 0.115534, 0.0676, 0.068445, 0.135347, 0.136564, 0.151583, 0.134714, 0.136346, 0.152428, 0.09512, 0.098441, 0.074082, 0.076488, 0.082799, 0.082781]"
COc1cccc(COC(C)C(=O)NC2C3CCOC3C2(C)C)c1,"[-0.134171, -0.215973, 0.269477, -0.257535, -0.059925, -0.198199, 0.094858, 0.025245, -0.276936, 0.122348, -0.392885, 0.503646, -0.553937, -0.425791, 0.091595, -0.109777, -0.196137, 0.06705, -0.337554, 0.111358, 0.13575, -0.371492, -0.384989, -0.261598, 0.09623, 0.109353, 0.095527, 0.118645, 0.101679, 0.103943, 0.060456, 0.064833, 0.051232, 0.129453, 0.118814, 0.118724, 0.285759, 0.084515, 0.078553, 0.084623, 0.090377, 0.062832, 0.057488, 0.044349, 0.105851, 0.123657, 0.107077, 0.113848, 0.108213, 0.110268, 0.129271]"
S=C1OC(COc2cc(C(F)(F)F)ccc2)CN1,"[-0.587647, 0.46482, -0.256807, 0.174696, -0.005066, -0.236818, 0.276451, -0.207256, -0.100489, 0.763662, -0.258207, -0.248013, -0.255426, -0.132563, -0.04426, -0.23073, -0.029752, -0.360744, 0.082966, 0.079467, 0.095157, 0.143961, 0.116071, 0.111317, 0.124208, 0.089287, 0.092332, 0.339384]"
CCS(=O)(=O)Nc1ccc(C(=O)C(=O)O)cc1,"[-0.305697, -0.264018, 1.221498, -0.589032, -0.596048, -0.541657, 0.300476, -0.202725, -0.065578, -0.073809, 0.305723, -0.447636, 0.594059, -0.540286, -0.531034, -0.056412, -0.203816, 0.138568, 0.117893, 0.118107, 0.158483, 0.152988, 0.350259, 0.127371, 0.11681, 0.45264, 0.121136, 0.141742]"
Cc1cc(C)c(S(C)(=O)=O)c(S(=O)c2ccc(Cl)cc2)n1,"[-0.413416, 0.358361, -0.256443, 0.230997, -0.402384, -0.255534, 1.174665, -0.527069, -0.60998, -0.593975, 0.133653, 0.522859, -0.573617, -0.038646, -0.089279, -0.160421, 0.167971, -0.141524, -0.160623, -0.065032, -0.342781, 0.139941, 0.139081, 0.135236, 0.140107, 0.134623, 0.134593, 0.144019, 0.181066, 0.194454, 0.180051, 0.127089, 0.134612, 0.138046, 0.119302]"
CC(C)=CCN1CCC[C@H](n2c(=O)oc3ccccc23)C1,"[-0.369324, 0.187109, -0.381357, -0.236749, -0.0175, -0.212318, -0.021768, -0.139202, -0.187053, 0.14669, -0.213979, 0.643919, -0.542005, -0.272169, 0.177932, -0.189672, -0.110155, -0.106745, -0.175152, 0.079143, -0.108261, 0.115726, 0.111049, 0.1147, 0.113351, 0.11282, 0.113692, 0.098967, 0.071803, 0.041525, 0.050068, 0.055513, 0.087063, 0.083014, 0.079628, 0.094755, 0.058336, 0.143036, 0.110556, 0.109929, 0.120044, 0.08514, 0.077898]"
NCc1ccccc1S(=O)(=O)NC1CCCCC1O,"[-0.699103, 0.015873, 0.084089, -0.15179, -0.062672, -0.103095, -0.074537, -0.167493, 1.182849, -0.609898, -0.622477, -0.568972, 0.115713, -0.184203, -0.11895, -0.121814, -0.206258, 0.205805, -0.581742, 0.293816, 0.296246, 0.088132, 0.075784, 0.113398, 0.115641, 0.11719, 0.108421, 0.32882, 0.069168, 0.085739, 0.083371, 0.06924, 0.071313, 0.064627, 0.075768, 0.085328, 0.084743, 0.058459, 0.383474]"
CC(=O)NC1C(Oc2c(C)cccc2C)OC(CO)C(O)C1O,"[-0.481823, 0.632598, -0.60449, -0.454944, 0.005515, 0.288255, -0.293979, 0.123971, 0.065054, -0.357822, -0.165832, -0.110959, -0.166527, 0.082775, -0.359542, -0.31256, 0.091278, 0.074712, -0.567513, 0.124449, -0.528176, 0.122889, -0.560205, 0.163802, 0.161751, 0.128968, 0.320285, 0.102198, 0.026976, 0.1161, 0.123784, 0.114468, 0.109115, 0.102937, 0.11003, 0.11083, 0.117833, 0.116646, 0.059144, 0.05002, 0.077069, 0.355464, 0.064426, 0.38984, 0.049165, 0.382023]"
O=C(CS(=O)(=O)c1ccccc1)Nn1cn[nH]c1=O,"[-0.509936, 0.581726, -0.448108, 1.0979, -0.588204, -0.564346, -0.118019, -0.072163, -0.083193, -0.055497, -0.085582, -0.07569, -0.344228, -0.06272, 0.069649, -0.244276, -0.293679, 0.570329, -0.542946, 0.180969, 0.195328, 0.111842, 0.119273, 0.111558, 0.119597, 0.125072, 0.317184, 0.139133, 0.349025]"
P(=O)(OC(C)C)(OC(C)C)C(O)c1cnccc1,"[1.186328, -0.764854, -0.457435, 0.340028, -0.405832, -0.40188, -0.436408, 0.330964, -0.400146, -0.406232, -0.033867, -0.499764, 0.007012, 0.066278, -0.346867, 0.081655, -0.142209, -0.089223, 0.037733, 0.128313, 0.116353, 0.112346, 0.124726, 0.117035, 0.11611, 0.045469, 0.117265, 0.112385, 0.125789, 0.12096, 0.127894, 0.111422, 0.077069, 0.375037, 0.086499, 0.085899, 0.117779, 0.116369]"
CCn1nc(C)cc1S(=O)(=O)N1CCc2[nH]cnc2C1C(=O)O,"[-0.353577, -0.00317, 0.180718, -0.343992, 0.25099, -0.381058, -0.279116, -0.104222, 1.094963, -0.547224, -0.541573, -0.323053, -0.009081, -0.210794, 0.123823, -0.286908, 0.140609, -0.442637, 0.04769, -0.039951, 0.653853, -0.541322, -0.531517, 0.119149, 0.115835, 0.118772, 0.097148, 0.068823, 0.13261, 0.130332, 0.128488, 0.166429, 0.087355, 0.094805, 0.109358, 0.103288, 0.322409, 0.106248, 0.122707, 0.422794]"
CCC1CCCCN1C(=O)C12CCC(C)(C(=O)C1)C2(C)C,"[-0.32358, -0.134746, 0.128507, -0.183697, -0.111037, -0.147492, -0.027075, -0.192297, 0.451862, -0.559116, 0.018279, -0.332685, -0.399939, 0.166934, -0.373912, 0.539284, -0.480718, -0.351478, 0.143249, -0.380309, -0.387513, 0.107334, 0.097328, 0.093769, 0.07937, 0.074968, 0.048782, 0.078776, 0.090218, 0.069042, 0.070606, 0.072872, 0.079752, 0.076589, 0.062678, 0.131437, 0.146076, 0.13471, 0.133527, 0.119346, 0.11318, 0.1193, 0.128363, 0.129273, 0.113399, 0.113451, 0.117542, 0.109709, 0.118702, 0.107378]"
CC(=O)OCC(C(N)=O)(c1ccccc1)c1ccccc1,"[-0.500574, 0.679411, -0.548122, -0.289642, 0.026483, -0.085303, 0.593187, -0.698944, -0.559902, 0.063686, -0.131152, -0.093757, -0.105952, -0.09133, -0.147021, 0.063327, -0.142961, -0.090146, -0.101611, -0.093498, -0.131988, 0.158873, 0.161963, 0.151537, 0.087486, 0.081378, 0.353296, 0.339347, 0.11248, 0.106188, 0.104645, 0.10572, 0.100618, 0.108088, 0.105483, 0.102348, 0.105256, 0.101101]"
C=CCN(C)C1CCN(Cc2ncc(C)c(OC)c2C)CC1,"[-0.338838, -0.048068, -0.03278, -0.179091, -0.224378, 0.117826, -0.20026, -0.012889, -0.215074, -0.094941, 0.179754, -0.387587, 0.038942, 0.01151, -0.356912, 0.159848, -0.234857, -0.132768, -0.024311, -0.3564, -0.025484, -0.208023, 0.127854, 0.129143, 0.088231, 0.077714, 0.049453, 0.075094, 0.093217, 0.094522, 0.018042, 0.089891, 0.08234, 0.059788, 0.044609, 0.054459, 0.086772, 0.085693, 0.11875, 0.118816, 0.122609, 0.107906, 0.091902, 0.093442, 0.121141, 0.117533, 0.122035, 0.068171, 0.059459, 0.081054, 0.085142]"
N#Cc1c(OCCO)nc(-c2ccccn2)[nH]c1=O,"[-0.461338, 0.330312, -0.308973, 0.462281, -0.218087, 0.054977, 0.096294, -0.556366, -0.502627, 0.412762, 0.140693, -0.155336, -0.025996, -0.138417, 0.110039, -0.348679, -0.386555, 0.561097, -0.547282, 0.091131, 0.079999, 0.066019, 0.04527, 0.376613, 0.136858, 0.121159, 0.126213, 0.093568, 0.344371]"
COc1ccc2ccccc2c1S(O)=Nc1ccncc1,"[-0.134593, -0.200005, 0.266628, -0.215837, -0.085837, 0.050356, -0.135621, -0.104815, -0.072558, -0.156187, 0.078426, -0.24052, 0.68842, -0.593934, -0.601238, 0.325986, -0.23789, 0.089667, -0.397815, 0.098743, -0.248132, 0.112063, 0.106544, 0.11589, 0.132894, 0.120166, 0.112574, 0.109063, 0.110443, 0.09755, 0.407148, 0.115269, 0.078869, 0.079038, 0.129242]"
CSc1nc2ccccc2n1C(=O)OC(C)C,"[-0.347152, -0.000193, 0.274426, -0.451453, 0.157839, -0.161171, -0.108636, -0.104645, -0.174616, 0.11118, -0.214453, 0.697019, -0.553776, -0.306079, 0.306358, -0.399751, -0.409063, 0.156925, 0.138216, 0.14129, 0.123227, 0.106601, 0.106212, 0.114787, 0.051658, 0.123723, 0.121427, 0.123593, 0.128424, 0.123389, 0.124694]"
S1(=O)(=O)c2nccc3c2c(ncc3)-c2c1cccc2,"[1.02282, -0.548229, -0.548888, 0.067234, -0.295277, 0.103328, -0.168062, 0.140903, -0.068992, 0.201058, -0.329478, 0.095273, -0.183903, 0.018118, -0.118397, -0.084866, -0.072255, -0.075755, -0.094361, 0.101939, 0.138242, 0.099689, 0.13134, 0.125557, 0.117913, 0.116037, 0.109014]"
Clc1cc2c(cc1)NC(=O)C(F)(c1ccccc1)C2=O,"[-0.127594, 0.129941, -0.12222, -0.125579, 0.232233, -0.176037, -0.097583, -0.411435, 0.497176, -0.49084, 0.088447, -0.160152, 0.016134, -0.117962, -0.082607, -0.095856, -0.082627, -0.133147, 0.374112, -0.407752, 0.139835, 0.134784, 0.133688, 0.34187, 0.118533, 0.110402, 0.108245, 0.11037, 0.095621]"
Cc1cnc(CNC(C)(CO)c2cccc(C(F)(F)F)c2)o1,"[-0.405635, 0.247493, -0.143242, -0.432435, 0.375458, -0.083275, -0.44263, 0.234176, -0.415657, 0.049374, -0.520367, 0.040715, -0.108732, -0.083426, -0.098212, -0.132181, 0.760981, -0.257856, -0.255725, -0.248106, -0.134235, -0.230283, 0.1426, 0.136217, 0.13636, 0.139071, 0.096818, 0.085149, 0.247316, 0.124109, 0.12393, 0.121044, 0.059078, 0.057915, 0.374007, 0.099255, 0.111576, 0.116567, 0.11279]"
CN(c1c(C(=O)O)cnn1C)S(=O)(=O)c1ccccc1,"[-0.189787, -0.310774, 0.196037, -0.27149, 0.681842, -0.530973, -0.545015, -0.016681, -0.310357, 0.157686, -0.244674, 1.117298, -0.554992, -0.539168, -0.11595, -0.076984, -0.082957, -0.061744, -0.087629, -0.079205, 0.097229, 0.116296, 0.131053, 0.415126, 0.132239, 0.134555, 0.127131, 0.120199, 0.121353, 0.116744, 0.109611, 0.118661, 0.125315]"
O=c1c(O)cn(-c2cc(-c3ccccc3)ccc2)c(C(O)C)c1,"[-0.542567, 0.367465, 0.150647, -0.456675, -0.159354, -0.050241, 0.16078, -0.206511, 0.081243, 0.058186, -0.141541, -0.088906, -0.103349, -0.090656, -0.144652, -0.13705, -0.067442, -0.166539, 0.144901, 0.240856, -0.547794, -0.40979, -0.363513, 0.394834, 0.13026, 0.129574, 0.108284, 0.103551, 0.104949, 0.106295, 0.109317, 0.115592, 0.110564, 0.130108, 0.057911, 0.368809, 0.118949, 0.125704, 0.122259, 0.135538]"
Clc1c([C@H]2OC(=O)C[C@H](O)C2)ccc(Cl)c1,"[-0.08582, 0.131846, -0.026844, 0.194065, -0.322258, 0.646885, -0.548672, -0.372133, 0.28322, -0.569198, -0.272434, -0.099238, -0.161523, 0.171919, -0.12395, -0.220482, 0.06022, 0.13872, 0.147432, 0.029194, 0.379326, 0.119675, 0.100118, 0.122439, 0.130273, 0.147221]"
COc1c(C)c2c(c(O)c1CC(O)C1(C)CCC(=O)O1)C(=O)OC2,"[-0.130055, -0.227177, 0.170519, -0.011019, -0.350253, 0.030627, -0.289485, 0.313209, -0.452315, -0.10787, -0.183854, 0.158539, -0.547357, 0.271992, -0.421735, -0.19966, -0.275566, 0.641743, -0.556286, -0.332352, 0.586429, -0.542796, -0.290483, 0.026979, 0.092828, 0.094471, 0.108936, 0.121406, 0.121529, 0.114848, 0.397733, 0.089235, 0.11257, 0.042547, 0.37651, 0.126692, 0.130053, 0.128398, 0.101674, 0.088922, 0.134006, 0.136258, 0.100027, 0.099584]"
Clc1c(N/C=C(/C#N)C(=O)NC(=O)OCC)ccc(Cl)c1,"[-0.070368, 0.083618, 0.143392, -0.267906, 0.156823, -0.250487, 0.281711, -0.467736, 0.576874, -0.502806, -0.517572, 0.74402, -0.555667, -0.327871, 0.128436, -0.366193, -0.143654, -0.143545, 0.161252, -0.114728, -0.204137, 0.295349, 0.121482, 0.336223, 0.064941, 0.06665, 0.116287, 0.116247, 0.119056, 0.136812, 0.133877, 0.14962]"
ClCCOS(=O)(=O)c1ccc(OC)cc1,"[-0.186875, -0.055174, 0.076596, -0.380372, 1.19248, -0.576452, -0.575745, -0.156548, -0.034689, -0.233899, 0.290813, -0.198314, -0.135899, -0.204366, -0.043402, 0.114991, 0.115556, 0.073673, 0.073291, 0.127635, 0.133153, 0.102597, 0.102388, 0.115577, 0.140155, 0.122831]"
COC(=O)CC1(CC(N)c2cccs2)CCCCC1,"[-0.127239, -0.265597, 0.627325, -0.537081, -0.344355, 0.175418, -0.24999, 0.191545, -0.722642, -0.006908, -0.178261, -0.115102, -0.200229, 0.063166, -0.190312, -0.115799, -0.124054, -0.120329, -0.181754, 0.099755, 0.109667, 0.101609, 0.117764, 0.112776, 0.080603, 0.082379, 0.0639, 0.284556, 0.292483, 0.125513, 0.123051, 0.149783, 0.069909, 0.078228, 0.06837, 0.05218, 0.063033, 0.06744, 0.069067, 0.066862, 0.069566, 0.073708]"
c1ccc(C2COC(CC3=NC(c4ccccc4)CO3)=N2)cc1,"[-0.11093, -0.093707, -0.157629, 0.057948, 0.103569, 0.011043, -0.283384, 0.460031, -0.327958, 0.460264, -0.507766, 0.103442, 0.054984, -0.139977, -0.093196, -0.111692, -0.092542, -0.154119, 0.014149, -0.283474, -0.508918, -0.138042, -0.095111, 0.103881, 0.101741, 0.108038, 0.073885, 0.080137, 0.084726, 0.157131, 0.157663, 0.073779, 0.106236, 0.103911, 0.103184, 0.101108, 0.10563, 0.079571, 0.083414, 0.104449, 0.104531]"
Nc1c(I)ccc2c1C(=O)OC2,"[-0.61603, 0.313228, -0.089486, -0.074626, -0.064846, -0.188123, 0.087119, -0.245119, 0.575875, -0.527578, -0.294312, 0.020882, 0.333613, 0.325484, 0.120196, 0.121927, 0.101228, 0.100568]"
CNC(=O)CN1c2ccccc2C(=O)N(C)C1c1occc1C,"[-0.155844, -0.375442, 0.530133, -0.543109, -0.171575, -0.188659, 0.201608, -0.202269, -0.060789, -0.145312, -0.072677, -0.14808, 0.487306, -0.566486, -0.175583, -0.210512, 0.167575, 0.045702, -0.12891, 0.035587, -0.275166, 0.063368, -0.347818, 0.098241, 0.090978, 0.11197, 0.290327, 0.097603, 0.112037, 0.113019, 0.100716, 0.104013, 0.110728, 0.104154, 0.118462, 0.104594, 0.050059, 0.11788, 0.149043, 0.118214, 0.118098, 0.126817]"
COCc1nn2cc(-c3ccc(C(C)N)cc3)nc2s1,"[-0.141777, -0.232477, -0.000272, 0.126536, -0.243155, 0.141909, -0.19281, 0.137213, 0.040247, -0.118189, -0.143511, 0.050739, 0.221567, -0.405742, -0.733348, -0.141013, -0.132001, -0.442448, 0.195418, 0.016765, 0.108751, 0.078092, 0.087164, 0.107256, 0.082325, 0.155118, 0.106059, 0.108809, 0.03904, 0.112759, 0.109863, 0.108923, 0.292001, 0.287525, 0.106286, 0.106379]"
CCOC(=O)n1c(=O)[nH]cc(-c2ccccc2)c1=O,"[-0.364124, 0.129466, -0.287057, 0.723409, -0.509712, -0.377863, 0.66103, -0.569823, -0.377098, 0.099168, -0.192407, 0.086819, -0.150899, -0.092829, -0.099964, -0.094013, -0.134591, 0.529839, -0.498425, 0.120583, 0.121038, 0.118566, 0.071745, 0.073342, 0.351951, 0.129356, 0.10364, 0.103717, 0.101217, 0.107455, 0.116461]"
Nc1cccc(-n2c(N3CCNCC3)nc3cccnc23)c1,"[-0.669162, 0.324213, -0.249854, -0.058695, -0.230208, 0.212955, -0.170459, 0.395622, -0.19883, -0.037172, 0.005935, -0.44921, -0.012188, -0.050375, -0.5203, 0.119767, -0.114641, -0.175608, 0.07198, -0.388185, 0.238201, -0.308289, 0.324139, 0.323528, 0.119403, 0.105444, 0.114005, 0.069858, 0.087376, 0.053806, 0.064111, 0.252, 0.085265, 0.0629, 0.062844, 0.085447, 0.125122, 0.114249, 0.082493, 0.132513]"
Cn1nnnc1SCC(C)(O)c1ccccc1,"[-0.246107, 0.135164, -0.178054, -0.083657, -0.312104, 0.16417, -0.007428, -0.215594, 0.366205, -0.446617, -0.578405, 0.004042, -0.137502, -0.095851, -0.108166, -0.095405, -0.132349, 0.147316, 0.131254, 0.129539, 0.126428, 0.136974, 0.127677, 0.123561, 0.128808, 0.385727, 0.104998, 0.104081, 0.103834, 0.105202, 0.11226]"
CCc1c(C(=O)NCc2ccco2)c(C2CC2)nn1-c1ccccc1,"[-0.313716, -0.141875, 0.155146, -0.287861, 0.560179, -0.561425, -0.4119, -0.037567, 0.194394, -0.263802, -0.20398, 0.015105, -0.158072, 0.170203, -0.060421, -0.214063, -0.229725, -0.355546, 0.077899, 0.154888, -0.168975, -0.081985, -0.103118, -0.078562, -0.165977, 0.108685, 0.107709, 0.091775, 0.084347, 0.108755, 0.267919, 0.083085, 0.115025, 0.148861, 0.141649, 0.11417, 0.097732, 0.115734, 0.11628, 0.116819, 0.111531, 0.124629, 0.110156, 0.10704, 0.110626, 0.128229]"
Fc1ccc(C2(CN3C(=O)c4c(cccc4)C3)NC(=O)NC2=O)cc1,"[-0.163352, 0.30307, -0.212843, -0.096307, 0.007244, 0.101197, -0.081627, -0.185291, 0.475261, -0.539468, -0.086426, 0.077867, -0.148017, -0.077641, -0.108626, -0.083793, -0.077109, -0.512765, 0.704609, -0.585266, -0.505595, 0.530818, -0.476787, -0.104182, -0.219713, 0.141907, 0.117548, 0.099639, 0.102502, 0.11739, 0.104736, 0.109444, 0.118479, 0.085417, 0.097978, 0.332051, 0.374453, 0.117137, 0.146058]"
O=C(O)CCCC(=O)OC12CCCCC1C1CCCCC1(O)OO2,"[-0.56164, 0.703158, -0.567704, -0.27765, -0.086508, -0.285162, 0.635039, -0.523627, -0.366011, 0.417062, -0.25503, -0.109238, -0.124041, -0.139132, -0.106464, -0.115663, -0.135024, -0.12926, -0.109976, -0.218557, 0.462037, -0.59784, -0.228574, -0.199517, 0.421292, 0.126479, 0.135908, 0.090756, 0.078558, 0.120565, 0.118971, 0.112247, 0.110215, 0.071629, 0.075479, 0.071338, 0.07051, 0.080919, 0.078159, 0.085081, 0.075727, 0.075047, 0.075818, 0.072344, 0.075305, 0.06899, 0.071007, 0.100951, 0.110855, 0.345169]"
Cc1cccc(C(C2CC2)n2ccnc2-c2nc3ccccc3n2C)n1,"[-0.407629, 0.333235, -0.20764, -0.029064, -0.18815, 0.215107, 0.031191, -0.043222, -0.239151, -0.227955, -0.001762, -0.117637, -0.041319, -0.407585, 0.177252, 0.213057, -0.447535, 0.1449, -0.162663, -0.119532, -0.105194, -0.185473, 0.077263, -0.008275, -0.213046, -0.416138, 0.128253, 0.127844, 0.128238, 0.121326, 0.112723, 0.112996, 0.079752, 0.086001, 0.102778, 0.118744, 0.112944, 0.107269, 0.126231, 0.119089, 0.12077, 0.103179, 0.104917, 0.11555, 0.117837, 0.109583, 0.12094]"
CC(c1nc2ccccc2c(=O)[nH]1)N(c1ccccc1)S(C)(=O)=O,"[-0.388366, 0.105736, 0.362573, -0.446301, 0.236168, -0.171304, -0.060945, -0.105311, -0.076108, -0.13935, 0.550587, -0.558427, -0.409427, -0.382794, 0.173858, -0.167601, -0.077172, -0.10247, -0.077931, -0.164403, 1.217695, -0.530394, -0.580625, -0.585352, 0.126601, 0.117738, 0.121746, 0.089151, 0.126467, 0.110878, 0.112367, 0.116693, 0.326257, 0.127771, 0.106431, 0.106375, 0.105067, 0.113664, 0.187178, 0.18717, 0.196109]"
N#CCn1cc(COc2ccc(Cl)cc2Cl)nn1,"[-0.421264, 0.304867, -0.083359, 0.140594, -0.146608, 0.114197, 0.033584, -0.230713, 0.195431, -0.193649, -0.138573, 0.145477, -0.135657, -0.208721, 0.065164, -0.095655, -0.258437, -0.14926, 0.153253, 0.157342, 0.154062, 0.091327, 0.096475, 0.129586, 0.132308, 0.148228]"
COCC#CC1c2cc(O)c(OC)cc2CCN1C,"[-0.139273, -0.2551, 0.108261, -0.135692, -0.136058, 0.130563, -0.004211, -0.286831, 0.201782, -0.479535, 0.149719, -0.200885, -0.125486, -0.267362, 0.06134, -0.184722, -0.026591, -0.202551, -0.228946, 0.104117, 0.079316, 0.079444, 0.069483, 0.069188, 0.085157, 0.131304, 0.395151, 0.097207, 0.091448, 0.095461, 0.131802, 0.079201, 0.092823, 0.064197, 0.071211, 0.105386, 0.079898, 0.099784]"
COc1cc(OC)nc(Oc2cccc([N+](=O)[O-])c2C(=O)O)n1,"[-0.122694, -0.206204, 0.485124, -0.471019, 0.490527, -0.20685, -0.123052, -0.566773, 0.596357, -0.262588, 0.256362, -0.142619, -0.049649, -0.116747, 0.055285, 0.577962, -0.360739, -0.379026, -0.1518, 0.674064, -0.528413, -0.536536, -0.569794, 0.108796, 0.104379, 0.103789, 0.175825, 0.102388, 0.109376, 0.107555, 0.150527, 0.126685, 0.13854, 0.43096]"
CC(C)(C(=O)O)n1c(Br)cccc1=O,"[-0.396261, 0.205538, -0.401203, 0.587236, -0.544736, -0.520105, -0.172704, 0.205679, -0.053108, -0.253893, 0.013187, -0.278101, 0.510981, -0.534817, 0.127642, 0.143401, 0.138276, 0.112868, 0.136736, 0.136344, 0.427719, 0.141605, 0.1238, 0.143916]"
S(c1nnc(C)n1-c1ccccc1)CC1=NOCC1,"[-0.078562, 0.180022, -0.279095, -0.324098, 0.337415, -0.419122, -0.131268, 0.167255, -0.16588, -0.079987, -0.096547, -0.071364, -0.161203, -0.189837, 0.214286, -0.225664, -0.154597, 0.050739, -0.233684, 0.146524, 0.155599, 0.141846, 0.126839, 0.110377, 0.109161, 0.111329, 0.11144, 0.129623, 0.140061, 0.075104, 0.077721, 0.112492, 0.113074]"
Cc1cc(C#N)c(C)n1-c1ccc(C(F)(F)F)cc1,"[-0.387788, 0.187731, -0.294985, -0.099069, 0.304342, -0.489509, 0.178009, -0.39757, -0.093831, 0.188253, -0.154852, -0.067293, -0.139263, 0.764072, -0.257287, -0.250182, -0.251622, -0.061741, -0.152915, 0.125276, 0.122194, 0.141225, 0.153354, 0.144841, 0.133261, 0.132228, 0.137372, 0.126862, 0.122408, 0.136481]"
CC(C)CC(C(N)=O)n1cc(C2CCN(C(C)C)CC2)nn1,"[-0.358732, 0.130058, -0.367188, -0.212742, -0.031896, 0.589828, -0.674255, -0.582499, 0.121441, -0.174241, 0.119959, 0.004557, -0.174333, -0.017223, -0.245801, 0.204227, -0.388912, -0.39651, -0.023807, -0.173382, -0.286511, -0.138759, 0.103482, 0.106574, 0.105416, 0.038617, 0.108305, 0.10033, 0.109021, 0.103308, 0.088969, 0.10135, 0.353726, 0.313606, 0.158009, 0.076526, 0.080092, 0.072133, 0.069916, 0.036616, 0.038659, 0.105989, 0.110184, 0.105354, 0.10358, 0.107633, 0.114597, 0.047884, 0.051003, 0.077127, 0.088716]"
FC(F)(F)C1(O)c2[nH]c3c(cc(C#N)cc3)c2CCC1,"[-0.238294, 0.674069, -0.241743, -0.233914, 0.129586, -0.547178, 0.075408, -0.313095, 0.189675, -0.036676, -0.12964, 0.016469, 0.279327, -0.470578, -0.115947, -0.180681, -0.043755, -0.143899, -0.10788, -0.214789, 0.399319, 0.321632, 0.12601, 0.119038, 0.134057, 0.093492, 0.086966, 0.078231, 0.08511, 0.104975, 0.104703]"
FC(F)(F)c1ccccc1C1SCC2=Nc3ccccc3CN12,"[-0.254309, 0.760557, -0.242855, -0.245089, -0.175536, -0.080404, -0.08991, -0.060167, -0.123931, 0.044902, 0.052256, -0.111401, -0.233649, 0.377874, -0.520612, 0.195769, -0.168058, -0.096278, -0.113573, -0.141941, -0.006955, -0.020571, -0.169173, 0.12049, 0.115515, 0.112553, 0.114326, 0.086065, 0.137614, 0.147308, 0.116649, 0.103605, 0.102993, 0.111196, 0.08256, 0.072179]"
Oc1c(C[N+](C)(C)C)cc(-c2cc(C[N+](C)(C)C)c(O)cc2)cc1,"[-0.483084, 0.281925, -0.059691, -0.090453, 0.254285, -0.276809, -0.266117, -0.266868, -0.160892, 0.039236, 0.039958, -0.15848, -0.060895, -0.086934, 0.251023, -0.26357, -0.266437, -0.271025, 0.281783, -0.493566, -0.228767, -0.093954, -0.094976, -0.228118, 0.41238, 0.120931, 0.122566, 0.148523, 0.151677, 0.15024, 0.146695, 0.146257, 0.140819, 0.137469, 0.145992, 0.151222, 0.114569, 0.113434, 0.119274, 0.120714, 0.145879, 0.146879, 0.140768, 0.151386, 0.146349, 0.136935, 0.146729, 0.150393, 0.149285, 0.423911, 0.138971, 0.120567, 0.121033, 0.140577]"
CCC(Oc1cccc(Cl)c1)C(=O)Nn1cnnc1,"[-0.32314, -0.131733, 0.072358, -0.265997, 0.287768, -0.249359, -0.032195, -0.207713, 0.184652, -0.13513, -0.283825, 0.50535, -0.478344, -0.356258, 0.128835, 0.055285, -0.264298, -0.255355, 0.042845, 0.111129, 0.09987, 0.109056, 0.095652, 0.088285, 0.078464, 0.123766, 0.112637, 0.132496, 0.153316, 0.305496, 0.14822, 0.147869]"
C=CCN(Cc1ccccc1F)S(=O)(=O)N1CCC[C@H](C)C1,"[-0.326918, -0.042728, -0.022687, -0.308755, -0.039139, -0.040083, -0.115373, -0.120335, -0.062927, -0.231167, 0.251422, -0.140889, 1.149891, -0.574112, -0.56397, -0.305472, -0.004581, -0.139504, -0.157136, 0.057987, -0.365574, -0.045188, 0.136003, 0.130451, 0.085823, 0.095734, 0.085835, 0.100803, 0.077798, 0.110655, 0.108799, 0.110448, 0.140622, 0.052953, 0.074481, 0.080182, 0.089525, 0.073945, 0.069413, 0.042273, 0.10397, 0.110099, 0.103807, 0.08767, 0.075954]"
CC1c2c(F)cccc2CCN1C(=O)CCOC1CCOCC1,"[-0.388807, 0.151653, -0.130586, 0.259526, -0.154271, -0.244382, -0.068925, -0.183488, 0.096375, -0.191597, -0.027827, -0.206142, 0.519155, -0.563056, -0.291183, 0.088451, -0.327707, 0.206379, -0.242513, 0.072969, -0.309815, 0.073752, -0.250992, 0.121345, 0.122031, 0.10972, 0.075036, 0.139596, 0.109339, 0.109916, 0.100204, 0.094666, 0.078912, 0.086547, 0.118265, 0.11819, 0.051405, 0.052809, 0.030899, 0.096194, 0.09467, 0.039731, 0.066438, 0.066932, 0.042104, 0.096605, 0.091478]"
ON=C1C(=NN)[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(C)C(=CC3)C[C@@H](O)CC4)CC2)C1,"[-0.381399, -0.202357, 0.161757, 0.042994, -0.164699, -0.467219, 0.108459, -0.376609, -0.046735, -0.025177, -0.043475, 0.121445, -0.379271, 0.04198, -0.180273, -0.142046, -0.225398, 0.262692, -0.588605, -0.208935, -0.164799, -0.153543, -0.169147, -0.228254, 0.381804, 0.299485, 0.258959, 0.105973, 0.110659, 0.116688, 0.060269, 0.059563, 0.053903, 0.110479, 0.107599, 0.108731, 0.08925, 0.077903, 0.081717, 0.089924, 0.089452, 0.020407, 0.369814, 0.078633, 0.084724, 0.076834, 0.071323, 0.074758, 0.072557, 0.069423, 0.073385, 0.108252, 0.106147]"
CC(On1c(SC(C)C(N)=O)nc2ccccc2c1=O)C(N)=O,"[-0.397327, 0.097446, -0.155213, -0.021442, 0.265571, -0.028292, -0.052905, -0.346855, 0.594408, -0.689597, -0.573949, -0.439237, 0.237306, -0.17107, -0.054406, -0.106858, -0.071583, -0.135221, 0.45704, -0.494861, 0.581882, -0.691224, -0.578243, 0.135177, 0.110471, 0.131386, 0.091872, 0.112678, 0.118877, 0.132856, 0.125384, 0.350208, 0.312739, 0.129236, 0.114032, 0.114315, 0.119017, 0.353933, 0.32245]"
O=C1c2c(cccc2)C(O)(c2oc3c(cccc3)c2)C=C1,"[-0.473659, 0.448685, -0.074807, 0.023597, -0.120661, -0.068665, -0.10346, -0.086326, 0.250128, -0.54587, 0.138242, -0.19337, 0.207829, 0.016401, -0.132123, -0.124497, -0.093611, -0.199824, -0.290195, -0.105268, -0.209436, 0.113538, 0.109771, 0.111807, 0.113205, 0.388289, 0.116567, 0.106386, 0.105534, 0.137832, 0.163111, 0.129693, 0.141157]"
Cc1cc2[nH]c(=O)c(=O)n(C(=O)[C@H](N)CO)c2cc1C,"[-0.369687, 0.11509, -0.256059, 0.14629, -0.350532, 0.449194, -0.549697, 0.413645, -0.473892, -0.222053, 0.543728, -0.452841, 0.040651, -0.721197, 0.085212, -0.561741, 0.099782, -0.235786, 0.101082, -0.365448, 0.122653, 0.122043, 0.124643, 0.139984, 0.356467, 0.069644, 0.302583, 0.301664, 0.057579, 0.069795, 0.400418, 0.13223, 0.125036, 0.119035, 0.120488]"
COc1c(F)c(F)cc(C2=NC(C)(C)CO2)c1F,"[-0.133324, -0.154056, 0.046901, 0.083495, -0.10808, 0.184373, -0.127653, -0.22493, -0.101664, 0.415505, -0.520149, 0.330798, -0.407167, -0.403334, -0.016873, -0.277769, 0.181227, -0.11813, 0.105409, 0.104626, 0.110591, 0.152322, 0.116766, 0.120748, 0.117994, 0.117261, 0.121841, 0.115851, 0.082287, 0.085135]"
O=C(CCC1(Cc2ccsc2)CCC(=O)N1)NCc1ccccc1,"[-0.568092, 0.574343, -0.265047, -0.19436, 0.273742, -0.244591, 0.1083, -0.173519, -0.197149, 0.093283, -0.249164, -0.184029, -0.261219, 0.587522, -0.600945, -0.478173, -0.43869, -0.009034, 0.072418, -0.140538, -0.095693, -0.109878, -0.093912, -0.159566, 0.100619, 0.111985, 0.091063, 0.089542, 0.098411, 0.101525, 0.12354, 0.150778, 0.153202, 0.092334, 0.088629, 0.115963, 0.120638, 0.321115, 0.303512, 0.076249, 0.09277, 0.109406, 0.104484, 0.103105, 0.10059, 0.104529]"
O=C(NCc1ccccc1)N1CC2CNCC(C1)C2(F)F,"[-0.593835, 0.62805, -0.468874, 0.003905, 0.072931, -0.152919, -0.097172, -0.104094, -0.097534, -0.144604, -0.258763, -0.033896, -0.157404, 0.009138, -0.437659, 0.011049, -0.156349, -0.036638, 0.515205, -0.251134, -0.243084, 0.288015, 0.069826, 0.084673, 0.108599, 0.10524, 0.104946, 0.104961, 0.111749, 0.082823, 0.073644, 0.104649, 0.041452, 0.070029, 0.259336, 0.044884, 0.069008, 0.104437, 0.094243, 0.071166]"
CN(C)C(CNC1CC(C(F)F)C1)c1c(F)cccc1F,"[-0.22526, -0.165312, -0.222342, 0.094792, -0.051144, -0.426298, 0.182626, -0.214086, -0.089248, 0.423432, -0.243514, -0.222343, -0.217947, -0.18625, 0.284896, -0.138268, -0.256458, -0.031562, -0.258363, 0.276919, -0.152623, 0.097229, 0.076472, 0.100111, 0.091793, 0.075905, 0.104537, 0.056245, 0.044141, 0.072388, 0.239218, 0.019762, 0.083232, 0.095479, 0.08605, 0.025305, 0.086958, 0.097431, 0.140261, 0.109476, 0.136361]"
CCN1C(=O)c2cc3ccccc3n2CC1(C)C(=O)NC1CCCC1,"[-0.351749, 0.032871, -0.221871, 0.458932, -0.547338, 0.003398, -0.244044, 0.015553, -0.125437, -0.132904, -0.09261, -0.193085, 0.12515, -0.055388, -0.085368, 0.141202, -0.417547, 0.485867, -0.549326, -0.428604, 0.188688, -0.182534, -0.118593, -0.121156, -0.180249, 0.091512, 0.118162, 0.120706, 0.067003, 0.088146, 0.146097, 0.110142, 0.101662, 0.103381, 0.116557, 0.097147, 0.108401, 0.124484, 0.134246, 0.128901, 0.284635, 0.064298, 0.079466, 0.081427, 0.068509, 0.068055, 0.070041, 0.064063, 0.079297, 0.079806]"
S1(=O)(=O)C(CC(=O)NCc2ccccc2)C=CC1,"[1.115967, -0.590921, -0.597431, -0.101897, -0.285702, 0.572469, -0.552693, -0.42385, -0.013953, 0.068318, -0.154339, -0.092295, -0.103351, -0.091318, -0.138838, -0.141808, -0.076626, -0.298952, 0.12665, 0.119597, 0.131784, 0.290277, 0.094555, 0.083599, 0.106496, 0.102868, 0.102593, 0.105462, 0.110127, 0.105289, 0.121067, 0.154513, 0.152343]"
Cn1cncc1-c1ncc2ccc(Br)n2n1,"[-0.230681, 0.064606, 0.085676, -0.40789, -0.029799, -0.027241, 0.303162, -0.374985, 0.095702, 0.04938, -0.210934, -0.19128, 0.082028, -0.059255, 0.166461, -0.31797, 0.11502, 0.114372, 0.122269, 0.117181, 0.12012, 0.113929, 0.146545, 0.153583]"
O=C1OC[C@@]2(C)[C@@H]3[C@]1([C@H]1[C@@]4(C(=O)C(=C)[C@H](C1)CC4)[C@H](O)C3)CCC2,"[-0.519761, 0.557802, -0.284758, 0.011675, 0.126317, -0.38216, -0.05876, -0.036321, -0.021697, -0.071655, 0.408933, -0.465261, 0.001781, -0.284585, 0.002062, -0.201491, -0.155582, -0.149129, 0.214524, -0.563419, -0.223935, -0.157236, -0.122624, -0.182125, 0.071404, 0.080686, 0.113131, 0.118094, 0.108994, 0.071438, 0.063489, 0.143502, 0.138934, 0.069747, 0.098334, 0.071771, 0.090479, 0.07354, 0.084779, 0.083141, 0.030863, 0.365514, 0.098198, 0.08868, 0.087021, 0.089848, 0.081406, 0.071835, 0.084281, 0.078295]"
O=C(O)c1oc(=O)ccc1-c1ccc2c(c1)OCCO2,"[-0.509579, 0.627696, -0.521563, 0.116618, -0.218513, 0.601772, -0.530992, -0.280846, -0.005676, -0.061016, 0.056758, -0.150241, -0.183166, 0.141409, 0.147452, -0.240979, -0.238202, 0.014012, 0.014196, -0.239702, 0.431246, 0.159387, 0.132579, 0.11563, 0.134449, 0.137819, 0.07623, 0.097203, 0.097372, 0.078645]"
O=C(OCC#C)C[N+](CC#Cc1ccccc1)(C)C,"[-0.49906, 0.604211, -0.262876, 0.100956, -0.016216, -0.317175, -0.234119, 0.243149, -0.020599, -0.154274, -0.066992, 0.108554, -0.115756, -0.090761, -0.070535, -0.090986, -0.119351, -0.271656, -0.275232, 0.111777, 0.111982, 0.256438, 0.158133, 0.157213, 0.134917, 0.135454, 0.114387, 0.117173, 0.114465, 0.11677, 0.117886, 0.146032, 0.154554, 0.148311, 0.149198, 0.157267, 0.146765]"
Cn1ncc(CN2CCCC3(C=Cc4ccccc4O3)CC2)c1C1CC1,"[-0.247261, 0.175018, -0.357671, -0.069249, -0.079644, -0.037331, -0.239039, -0.030951, -0.138428, -0.218398, 0.307976, -0.194068, -0.134633, -0.018528, -0.126786, -0.142431, -0.080719, -0.225098, 0.241139, -0.260855, -0.224033, -0.010888, 0.040526, -0.045301, -0.235012, -0.225444, 0.117797, 0.113494, 0.132619, 0.122903, 0.051156, 0.065948, 0.053621, 0.066682, 0.079876, 0.075152, 0.088706, 0.086967, 0.12106, 0.117882, 0.108761, 0.103076, 0.104013, 0.117431, 0.097985, 0.095764, 0.049309, 0.05432, 0.087307, 0.115507, 0.118024, 0.112449, 0.119298]"
COc1cccc(OC)c1-c1cn[nH]c(=O)c1CN,"[-0.130511, -0.202893, 0.234894, -0.276716, -0.036851, -0.275096, 0.237544, -0.198804, -0.127783, -0.181769, 0.074434, -0.025805, -0.187653, -0.198892, 0.477554, -0.579961, -0.09087, 0.058205, -0.673222, 0.101835, 0.109852, 0.100193, 0.121731, 0.110622, 0.118969, 0.098098, 0.109115, 0.099354, 0.109038, 0.309267, 0.085296, 0.079933, 0.277513, 0.273382]"
COC(=O)C1(O)CCCN(Cc2ccccc2)C1,"[-0.126827, -0.23849, 0.543798, -0.50462, 0.205288, -0.548467, -0.216136, -0.135564, -0.034014, -0.184653, -0.069394, 0.083308, -0.137543, -0.095478, -0.111235, -0.09538, -0.15794, -0.140857, 0.103671, 0.105309, 0.111101, 0.362544, 0.095884, 0.09085, 0.074038, 0.085027, 0.050421, 0.068384, 0.084225, 0.060238, 0.101138, 0.101577, 0.102723, 0.102585, 0.105375, 0.070543, 0.088569]"
Cc1cc(C)n2c(Nc3ccc(S(N)(=O)=O)cc3)nnc2n1,"[-0.410536, 0.381664, -0.330851, 0.325227, -0.407964, -0.175484, 0.352091, -0.418163, 0.268372, -0.198666, -0.052499, -0.158649, 1.233046, -0.808726, -0.60715, -0.607403, -0.047451, -0.203338, -0.298419, -0.329741, 0.401636, -0.441389, 0.14004, 0.136662, 0.137621, 0.15266, 0.141528, 0.147244, 0.138401, 0.317826, 0.13234, 0.124895, 0.359434, 0.353084, 0.126545, 0.126113]"
Fc1cc2c(cc1)C1N(C)C(NC#N)=NC(C)(O2)C1,"[-0.163133, 0.328209, -0.353917, 0.276037, -0.12007, -0.079357, -0.276313, 0.120156, -0.213887, -0.220685, 0.483835, -0.389949, 0.457011, -0.521951, -0.581936, 0.487343, -0.435058, -0.291524, -0.313724, 0.168309, 0.109897, 0.14027, 0.075753, 0.123151, 0.104111, 0.107393, 0.33215, 0.130749, 0.136472, 0.131814, 0.123106, 0.125736]"
COc1cccc(OC)c1C1NC(N)=Nc2nc3ccccc3n21,"[-0.126782, -0.206195, 0.249501, -0.278316, -0.029805, -0.27606, 0.264494, -0.184556, -0.121925, -0.248435, 0.292395, -0.473819, 0.621614, -0.678261, -0.631347, 0.488451, -0.546731, 0.163762, -0.174166, -0.128622, -0.12228, -0.183651, 0.104722, -0.232094, 0.110596, 0.099082, 0.09778, 0.117345, 0.110528, 0.123197, 0.114449, 0.093953, 0.102548, 0.059344, 0.31229, 0.352301, 0.340449, 0.117276, 0.098263, 0.098448, 0.110257]"
O=C1CC(c2cccs2)Cc2[nH]c(=O)c(C(=O)O)cc21,"[-0.491068, 0.469218, -0.286871, 0.036813, -0.000185, -0.182734, -0.111337, -0.20003, 0.048415, -0.249768, 0.301833, -0.359504, 0.54384, -0.545273, -0.261702, 0.680866, -0.508309, -0.547792, -0.002636, -0.202112, 0.121423, 0.125353, 0.077348, 0.124988, 0.12548, 0.152476, 0.120285, 0.126122, 0.34301, 0.422811, 0.129041]"
O=C1C2=C[C@@](CO)(C)OO[C@]2(O)C(C)(C)C(=O)C1(C)C,"[-0.448421, 0.420652, -0.152009, -0.090783, 0.261432, 0.038183, -0.522438, -0.420849, -0.181385, -0.196642, 0.404615, -0.562405, -0.001794, -0.373008, -0.362602, 0.411293, -0.430415, 0.017937, -0.359508, -0.367719, 0.133872, 0.066772, 0.093608, 0.372497, 0.13918, 0.126781, 0.127836, 0.397686, 0.118638, 0.111998, 0.125059, 0.128548, 0.129757, 0.112999, 0.125999, 0.120458, 0.1262, 0.120182, 0.120448, 0.117347]"
O=c1on(CNC(=O)C)cc1-c1cc2c(cc1)OCO2,"[-0.502543, 0.530444, -0.228727, 0.008617, 0.08132, -0.472177, 0.643928, -0.585308, -0.483927, -0.04805, -0.148882, 0.085089, -0.240465, 0.160803, 0.159488, -0.199185, -0.152588, -0.254141, 0.220078, -0.250894, 0.10417, 0.097585, 0.313993, 0.156039, 0.154376, 0.147259, 0.14966, 0.147872, 0.14155, 0.110656, 0.076861, 0.077099]"
CCn1cc2c(n1)C(COCC1CC1)CN(C(=O)c1cnoc1C)C2,"[-0.353135, -0.000544, 0.167286, -0.154155, -0.087258, 0.107159, -0.37991, -0.063841, 0.03832, -0.285206, 0.047776, -0.045082, -0.24017, -0.243745, -0.048632, -0.206953, 0.520233, -0.523223, -0.235066, 0.021857, -0.227446, -0.080304, 0.293188, -0.410905, -0.02973, 0.10861, 0.118009, 0.114609, 0.092275, 0.079105, 0.14031, 0.086862, 0.050765, 0.05616, 0.060488, 0.054336, 0.08714, 0.110891, 0.109668, 0.109488, 0.108912, 0.079471, 0.094355, 0.150529, 0.151064, 0.143249, 0.152633, 0.083281, 0.077277]"
Cc1[nH]nc2c1COc1ccc(Br)cc1-2,"[-0.389097, 0.196162, -0.157623, -0.31565, 0.112094, -0.173631, 0.084014, -0.243356, 0.233804, -0.200911, -0.124501, 0.08798, -0.153453, -0.151872, -0.049317, 0.132341, 0.137373, 0.130466, 0.31211, 0.077383, 0.065182, 0.135443, 0.124118, 0.130942]"
Fc1c(NN=Cc2cc(OC)c(O)c(OC)c2)cccc1,"[-0.153433, 0.193156, 0.084639, -0.222833, -0.154071, -0.011164, 0.084845, -0.298341, 0.142156, -0.2135, -0.122162, 0.104989, -0.454238, 0.167563, -0.185892, -0.128734, -0.293291, -0.171522, -0.104482, -0.104041, -0.221278, 0.272662, 0.093904, 0.119036, 0.108931, 0.098398, 0.099293, 0.389856, 0.099404, 0.098121, 0.108203, 0.108681, 0.113758, 0.108338, 0.10427, 0.138778]"
NC(=O)C1CCCN1S(=O)(=O)c1c[nH]nc1N,"[-0.703669, 0.576597, -0.565107, -0.000239, -0.156576, -0.145661, -0.003091, -0.332612, 1.150009, -0.608066, -0.580791, -0.349829, 0.045768, -0.088338, -0.400919, 0.411834, -0.661058, 0.347919, 0.331461, 0.070661, 0.094757, 0.094732, 0.087556, 0.093992, 0.070239, 0.079177, 0.130863, 0.331027, 0.341294, 0.338072]"
S=c1n(CCO)nc2c3c(nc-2n1-c1ccccc1)cccc3,"[-0.47232, 0.271439, 0.101707, -0.101326, 0.09641, -0.542218, -0.172648, 0.07818, -0.064363, 0.203811, -0.47187, 0.288953, -0.113673, 0.178991, -0.156818, -0.075445, -0.09391, -0.076477, -0.155453, -0.174076, -0.06922, -0.125211, -0.092021, 0.098649, 0.090586, 0.074332, 0.048765, 0.384849, 0.12981, 0.11067, 0.10879, 0.109364, 0.129115, 0.126959, 0.105073, 0.106976, 0.11362]"
CCc1c(CO)nnn1-c1nnc(COC)s1,"[-0.322232, -0.120175, 0.111773, 0.018344, 0.088272, -0.539995, -0.236434, -0.126645, 0.047998, 0.200905, -0.231516, -0.234479, 0.146557, 0.016472, -0.239417, -0.130331, 0.046735, 0.111406, 0.104519, 0.109254, 0.097907, 0.100626, 0.080879, 0.06747, 0.373685, 0.090262, 0.089467, 0.10714, 0.085506, 0.086045]"
CC1Oc2ncc(Cl)cc2N(CCN(C)C)C1=O,"[-0.381626, 0.132756, -0.254915, 0.308415, -0.368163, 0.01568, 0.098339, -0.118414, -0.192668, 0.057097, -0.132482, -0.049335, -0.060425, -0.132076, -0.230001, -0.230122, 0.447131, -0.498224, 0.12981, 0.125297, 0.128662, 0.07713, 0.109105, 0.141079, 0.082609, 0.096106, 0.067535, 0.073749, 0.07795, 0.102434, 0.100917, 0.10018, 0.097158, 0.079312]"
Cc1c[nH]c(Nc2ccc(OCCN3CCCC3)cc2)nc1=O,"[-0.346098, -0.074159, 0.031555, -0.362678, 0.543864, -0.429558, 0.202352, -0.181985, -0.206208, 0.250665, -0.254949, 0.041303, -0.069119, -0.219973, -0.028974, -0.141083, -0.142799, -0.032344, -0.225905, -0.145735, -0.568889, 0.535257, -0.556119, 0.120755, 0.120702, 0.113215, 0.116017, 0.317867, 0.30274, 0.118659, 0.130513, 0.066175, 0.061516, 0.060273, 0.080689, 0.070868, 0.050581, 0.06968, 0.06663, 0.066223, 0.072081, 0.072431, 0.05476, 0.124821, 0.124384]"
Cc1nc(N)nc(Cl)c1Cc1ccccc1F,"[-0.399487, 0.346244, -0.536997, 0.614363, -0.677444, -0.528124, 0.303139, -0.10839, -0.151525, -0.160015, -0.008153, -0.129762, -0.120257, -0.076788, -0.228084, 0.246517, -0.148653, 0.127827, 0.133467, 0.135823, 0.352486, 0.351755, 0.098016, 0.101903, 0.110012, 0.104515, 0.109607, 0.138006]"
COc1ccc(CCN=C(N)C(C)C)cc1OC,"[-0.135146, -0.231011, 0.128286, -0.189604, -0.17845, 0.119036, -0.187446, 0.040488, -0.528096, 0.421837, -0.68566, 0.027849, -0.352754, -0.351712, -0.291527, 0.160743, -0.189736, -0.129307, 0.085475, 0.100865, 0.084601, 0.123452, 0.107702, 0.086903, 0.085727, 0.047089, 0.050491, 0.313318, 0.324419, 0.070512, 0.1101, 0.104561, 0.109762, 0.11163, 0.104236, 0.110852, 0.120105, 0.108144, 0.096245, 0.09602]"
S1C(N2c3c(cccc3)CCC2C)=NC(=O)C1(C)C,"[-0.15385, 0.343633, -0.159002, 0.115544, 0.041754, -0.145149, -0.097518, -0.092316, -0.161321, -0.15632, -0.180044, 0.177939, -0.387065, -0.552816, 0.544419, -0.501342, 0.128567, -0.376408, -0.376004, 0.113116, 0.106469, 0.110121, 0.115966, 0.098198, 0.088085, 0.086721, 0.095222, 0.069245, 0.125642, 0.113032, 0.122149, 0.119735, 0.124822, 0.126951, 0.127147, 0.123717, 0.120961]"
O=C(OCCC)N1C[C@H]2c3c(cc(C)c(OC)c3C)N[C@H]2CC1,"[-0.607156, 0.644028, -0.320093, 0.076744, -0.106696, -0.324767, -0.22101, -0.043603, -0.055805, -0.096203, 0.186544, -0.290764, 0.071849, -0.356834, 0.082384, -0.243659, -0.129499, 0.0345, -0.353749, -0.436702, 0.152076, -0.210376, -0.006021, 0.064074, 0.06623, 0.07579, 0.075966, 0.100757, 0.100526, 0.101876, 0.0872, 0.076086, 0.073924, 0.122262, 0.114016, 0.11741, 0.112517, 0.084041, 0.099984, 0.08493, 0.116289, 0.123004, 0.118809, 0.280061, 0.041068, 0.097396, 0.087906, 0.06569, 0.066995]"
Clc1c(NCC2ON=C(C(=O)N)C2)ncc(C(F)(F)F)c1,"[-0.08481, 0.009618, 0.337845, -0.358058, -0.057144, 0.173829, -0.148082, -0.171008, 0.065632, 0.575302, -0.559414, -0.69411, -0.245629, -0.399892, 0.119806, -0.224843, 0.778688, -0.25026, -0.259274, -0.258234, -0.08186, 0.29293, 0.083523, 0.085249, 0.072308, 0.338189, 0.36457, 0.129441, 0.128017, 0.099281, 0.13839]"
COc1ccc(OC)c(S(=O)(=O)Oc2ccccn2)c1,"[-0.133409, -0.213915, 0.237978, -0.184964, -0.204356, 0.245536, -0.202037, -0.130299, -0.196214, 1.23689, -0.538959, -0.540246, -0.383878, 0.458381, -0.255479, -0.012473, -0.19415, 0.119785, -0.421927, -0.171769, 0.111522, 0.095373, 0.095588, 0.12721, 0.132125, 0.098808, 0.099633, 0.117065, 0.143222, 0.11099, 0.119689, 0.09216, 0.142119]"
Fc1c(C2OC(c3ccncc3)=NN2C)cccc1,"[-0.155731, 0.262323, -0.116697, 0.233018, -0.290321, 0.317135, 0.046921, -0.165067, 0.096354, -0.345108, 0.094486, -0.157846, -0.359202, -0.027266, -0.243946, -0.089683, -0.118614, -0.063242, -0.231421, 0.063734, 0.126756, 0.092052, 0.090122, 0.126324, 0.124219, 0.112646, 0.10095, 0.110723, 0.111631, 0.111617, 0.143133]"
Cc1nn(-c2nc3ccccc3o2)c2ncc(N)cc12,"[-0.385172, 0.237695, -0.30952, 0.002853, 0.476672, -0.494497, 0.140332, -0.156274, -0.117386, -0.100187, -0.188625, 0.176062, -0.230956, 0.22297, -0.337825, -0.001288, 0.244311, -0.671756, -0.194847, -0.096907, 0.134974, 0.140162, 0.134882, 0.129461, 0.107822, 0.106091, 0.13588, 0.101805, 0.326239, 0.334362, 0.132665]"
Cc1ccc(S(=O)(=O)Cn2nnnc2N2CCCC2)cc1,"[-0.385838, 0.194739, -0.146778, -0.060836, -0.137046, 1.060948, -0.584915, -0.57163, -0.219911, 0.04528, -0.163774, -0.073086, -0.358356, 0.321905, -0.203125, -0.019424, -0.137593, -0.140737, -0.00933, -0.057855, -0.152433, 0.129311, 0.122516, 0.129707, 0.124774, 0.119847, 0.146504, 0.170435, 0.085514, 0.067787, 0.082178, 0.081161, 0.080646, 0.080501, 0.062592, 0.085252, 0.117084, 0.113985]"
COc1cccc2c1c(C(N)C1CCCCC1)cn2C,"[-0.133241, -0.189009, 0.238076, -0.293569, -0.075281, -0.232889, 0.115471, -0.154316, -0.044836, 0.150786, -0.718004, -0.024411, -0.154403, -0.116018, -0.117423, -0.120806, -0.150966, -0.121115, 0.026591, -0.220947, 0.096722, 0.105849, 0.095362, 0.11582, 0.099155, 0.1095, 0.054047, 0.27998, 0.267351, 0.040832, 0.071339, 0.067189, 0.05828, 0.058563, 0.060317, 0.055094, 0.060205, 0.05979, 0.066238, 0.054939, 0.121064, 0.109824, 0.105688, 0.123161]"
CCNC(=O)C(C#N)c1nnc(N2CCOCC2)n1-c1ccccc1,"[-0.361216, 0.088329, -0.395167, 0.526349, -0.545919, -0.186794, 0.32876, -0.431449, 0.215799, -0.283881, -0.348641, 0.340663, -0.200615, -0.058382, 0.049232, -0.302679, 0.044757, -0.064487, -0.167927, 0.169352, -0.164952, -0.066546, -0.093343, -0.071861, -0.157816, 0.108526, 0.119213, 0.112188, 0.069763, 0.08652, 0.289382, 0.157902, 0.094136, 0.077551, 0.081627, 0.054177, 0.056832, 0.077061, 0.076983, 0.08693, 0.1123, 0.115965, 0.112223, 0.114415, 0.134741]"
O=C(NC1CC(O)CCC1C(=O)O)OCc1ccccc1,"[-0.558483, 0.724456, -0.510915, 0.167517, -0.250882, 0.26878, -0.57255, -0.208304, -0.128765, -0.190805, 0.65863, -0.552264, -0.529894, -0.34547, 0.035499, 0.042407, -0.139551, -0.089193, -0.082796, -0.086077, -0.137589, 0.297698, 0.070962, 0.098393, 0.101097, 0.021909, 0.374878, 0.081173, 0.090436, 0.093023, 0.081568, 0.108715, 0.374402, 0.09163, 0.075537, 0.107606, 0.101942, 0.102703, 0.10415, 0.108427]"
CC(C)(C)OC(=O)NCC(N)c1ccc(Cl)s1,"[-0.436294, 0.454771, -0.420985, -0.438639, -0.380225, 0.727262, -0.591899, -0.483122, -0.011516, 0.152543, -0.692516, -0.033893, -0.164654, -0.184654, 0.046617, -0.076058, 0.04002, 0.121724, 0.123509, 0.127746, 0.12106, 0.120354, 0.120071, 0.125218, 0.117183, 0.128012, 0.303117, 0.083938, 0.083123, 0.068736, 0.282456, 0.292003, 0.130768, 0.144224]"
O=C1O[C@H]2[C@H](O)[C@H]3[C@@](C)(C(=O)C[C@H]4C(C)=CC(=O)[C@]34C)[C@@H]1[C@H]2C,"[-0.505293, 0.589134, -0.326181, 0.115857, 0.162783, -0.539194, -0.136907, 0.058024, -0.374558, 0.454687, -0.452532, -0.275285, -0.066773, 0.226084, -0.384827, -0.34989, 0.44594, -0.472783, 0.032698, -0.362823, -0.204473, -0.002546, -0.356329, 0.07718, 0.052946, 0.383156, 0.067086, 0.125752, 0.12692, 0.113987, 0.117814, 0.119134, 0.088707, 0.139053, 0.138579, 0.129356, 0.151603, 0.112851, 0.12048, 0.11195, 0.117289, 0.086913, 0.116541, 0.113506, 0.114384]"
O=C(CN1CCNC(C(=O)O)C1)c1cnccn1,"[-0.423965, 0.410909, -0.170775, -0.186764, -0.043484, -0.004812, -0.455651, 0.00819, 0.652493, -0.544586, -0.552876, -0.074595, 0.072931, 0.055521, -0.280281, 0.067659, 0.05029, -0.276939, 0.107493, 0.113244, 0.08182, 0.058024, 0.056449, 0.063042, 0.248523, 0.080445, 0.424225, 0.076165, 0.067712, 0.11193, 0.103509, 0.104155]"
O=C(N[C@H]1CN2CCC1CC2)C(c1cccs1)c1cccs1,"[-0.535344, 0.54369, -0.452828, 0.128082, -0.086264, -0.243603, -0.026096, -0.181421, -0.01842, -0.183084, -0.022292, -0.138923, 0.006341, -0.185182, -0.113714, -0.195622, 0.07173, 0.020357, -0.168839, -0.113031, -0.19442, 0.02845, 0.286339, 0.063595, 0.076963, 0.080905, 0.06274, 0.066018, 0.069196, 0.079396, 0.067346, 0.075856, 0.076892, 0.06522, 0.064382, 0.118004, 0.131242, 0.121915, 0.1517, 0.131673, 0.122679, 0.148375]"
COc1ccc(-c2ccc3nnc(C#N)n3n2)cc1,"[-0.136135, -0.204922, 0.27789, -0.211313, -0.087681, -0.017774, 0.206737, -0.140766, -0.096396, 0.228628, -0.270563, -0.210822, 0.145885, 0.241951, -0.373437, 0.115823, -0.248985, -0.085224, -0.237166, 0.100406, 0.114659, 0.099502, 0.13933, 0.115736, 0.14269, 0.158355, 0.110184, 0.12341]"
COc1cc(C(=O)NC2(c3nnn[nH]3)CC2)sc1Br,"[-0.120305, -0.193062, 0.191597, -0.247364, -0.102188, 0.566869, -0.542098, -0.450107, 0.196994, 0.231767, -0.305419, -0.07984, -0.099404, -0.189362, -0.276929, -0.243401, 0.140834, -0.131459, -0.011124, 0.094802, 0.104331, 0.113977, 0.14496, 0.329768, 0.315881, 0.133062, 0.141559, 0.142435, 0.143225]"
Clc1cc2c(n(O)c3c(c2=O)C(=O)CC(C(C)C)C3)cc1,"[-0.131348, 0.143595, -0.142296, -0.083412, 0.11258, 0.091001, -0.391269, 0.21166, -0.29128, 0.413324, -0.480493, 0.484358, -0.478949, -0.297485, 0.018844, 0.095687, -0.364859, -0.365096, -0.239368, -0.155135, -0.121191, 0.140417, 0.384508, 0.109239, 0.114075, 0.063926, 0.045505, 0.100676, 0.106196, 0.107338, 0.108306, 0.105712, 0.104692, 0.11273, 0.109444, 0.123795, 0.134576]"
CSc1nsc(SC(C)(C)C(=O)Nc2nccs2)n1,"[-0.342536, -0.015472, 0.3174, -0.420379, 0.157383, 0.142788, -0.03036, 0.133124, -0.390581, -0.388441, 0.520326, -0.480421, -0.396171, 0.318004, -0.427173, 0.048229, -0.251908, 0.0658, -0.387984, 0.141531, 0.141846, 0.157667, 0.131139, 0.135183, 0.127499, 0.131244, 0.135617, 0.125596, 0.322802, 0.113764, 0.164485]"
CCCC(c1ccccn1)N(C)C(=O)c1cccc(-n2ccnn2)c1,"[-0.324726, -0.065083, -0.184644, 0.047185, 0.208053, -0.178076, -0.033119, -0.158659, 0.099122, -0.368232, -0.143395, -0.218445, 0.472782, -0.553707, 0.006676, -0.118992, -0.064038, -0.178377, 0.154787, 0.120773, -0.102958, -0.068263, -0.228224, -0.14107, -0.188321, 0.09877, 0.09778, 0.098085, 0.062035, 0.073262, 0.071602, 0.09053, 0.084385, 0.112331, 0.110882, 0.118908, 0.085326, 0.112405, 0.110363, 0.09741, 0.117853, 0.11627, 0.12706, 0.149189, 0.141904, 0.132602]"
CC(c1ccc(-n2cncn2)cc1)N(C)CC(=O)N(C)C(C)(C)C#N,"[-0.380056, 0.116281, 0.051893, -0.129554, -0.17629, 0.135996, 0.123903, 0.101396, -0.449804, 0.151745, -0.337691, -0.162799, -0.107174, -0.172138, -0.232402, -0.183448, 0.51893, -0.535422, -0.216309, -0.225492, 0.302444, -0.420979, -0.417246, 0.277033, -0.466509, 0.119814, 0.118988, 0.114065, 0.040055, 0.121414, 0.132108, 0.148089, 0.130554, 0.120348, 0.113176, 0.107208, 0.105812, 0.083253, 0.10293, 0.091976, 0.128942, 0.117103, 0.108041, 0.144089, 0.141154, 0.13173, 0.134445, 0.134442, 0.143953]"
[O-][N+](=O)OCCCOC1(C)NC(=O)C(C(=O)C)=C1C,"[-0.377411, 0.715056, -0.368649, -0.216176, 0.041949, -0.187669, 0.077946, -0.330104, 0.409726, -0.45703, -0.526278, 0.555872, -0.537281, -0.262566, 0.555449, -0.492838, -0.472535, 0.146901, -0.378033, 0.084582, 0.084847, 0.103996, 0.10449, 0.060564, 0.05118, 0.147507, 0.129482, 0.145335, 0.329415, 0.151323, 0.152602, 0.135259, 0.145339, 0.126581, 0.151169]"
COCC1=NC2(CCN(C(=O)NC3CCCCC3)CC2)C(=O)N1,"[-0.136711, -0.237665, -0.025237, 0.388121, -0.525396, 0.156688, -0.195303, 0.00538, -0.268382, 0.6185, -0.607497, -0.498136, 0.182887, -0.185093, -0.117447, -0.130876, -0.116734, -0.192602, -0.013923, -0.194893, 0.518749, -0.5166, -0.453002, 0.105819, 0.086359, 0.085039, 0.090092, 0.089393, 0.097028, 0.111117, 0.060997, 0.065385, 0.288351, 0.060696, 0.075847, 0.076032, 0.068256, 0.065148, 0.064909, 0.066347, 0.065378, 0.069427, 0.076226, 0.081866, 0.065025, 0.093379, 0.100403, 0.103602, 0.333052]"
O=S1(=O)Cc2ccccc2C(O)c2ccccc21,"[-0.586335, 1.100874, -0.607928, -0.340503, 0.069606, -0.140662, -0.102332, -0.094159, -0.12488, -0.004353, 0.175276, -0.531856, 0.035948, -0.132331, -0.062389, -0.097205, -0.073886, -0.151455, 0.158198, 0.154582, 0.113002, 0.10737, 0.108678, 0.116598, 0.060057, 0.383377, 0.1148, 0.112762, 0.115786, 0.12336]"
O=c1c(O)cc(C)c2c(c1)OC1(OCC(C)C1O)C(C)C2,"[-0.543774, 0.351222, 0.234411, -0.467143, -0.271866, 0.170096, -0.373298, -0.084749, 0.302795, -0.351699, -0.306799, 0.339701, -0.320334, 0.044545, -0.021158, -0.359939, 0.129765, -0.538943, -0.034474, -0.349917, -0.171189, 0.394994, 0.131973, 0.125072, 0.125101, 0.125734, 0.149817, 0.066519, 0.061585, 0.066779, 0.108881, 0.105317, 0.11344, 0.068457, 0.376894, 0.082471, 0.106462, 0.115803, 0.111332, 0.090318, 0.0958]"
COc1ccc(C)cc1-n1nnc(C#N)c1C(C)C,"[-0.133364, -0.194706, 0.195366, -0.221261, -0.118167, 0.142005, -0.369608, -0.192069, 0.023583, 0.088183, -0.120496, -0.216978, 0.000477, 0.285494, -0.430296, 0.086536, 0.086901, -0.358182, -0.354491, 0.104035, 0.100374, 0.117093, 0.126366, 0.11628, 0.117565, 0.11974, 0.118726, 0.132006, 0.077328, 0.10364, 0.117548, 0.113492, 0.119111, 0.11381, 0.10396]"
CC1=NC(c2ccc(Br)cc2)C(N)=N1,"[-0.418668, 0.485228, -0.543387, 0.014773, 0.068929, -0.106525, -0.136026, 0.114112, -0.144388, -0.135027, -0.131535, 0.449611, -0.624683, -0.613368, 0.137849, 0.141324, 0.140639, 0.104703, 0.118303, 0.126638, 0.124691, 0.116939, 0.353536, 0.356329]"
CC(C)c1cc(=O)c2c(=O)n(-c3ccccc3)[nH]c2[nH]1,"[-0.357661, 0.060126, -0.357425, 0.249498, -0.36812, 0.481383, -0.534496, -0.348927, 0.497549, -0.483214, -0.13599, 0.174622, -0.173653, -0.082127, -0.12408, -0.080877, -0.195958, -0.308109, 0.369866, -0.342384, 0.114065, 0.113817, 0.108908, 0.063273, 0.114164, 0.113537, 0.109085, 0.147538, 0.124835, 0.107293, 0.102562, 0.105181, 0.107734, 0.30123, 0.326757]"
S1C=C(C(=O)Nc2ccc(C(=O)NCC=C)cc2)OCC1,"[0.000775, -0.25444, 0.07079, 0.487391, -0.522452, -0.404217, 0.259354, -0.189776, -0.095829, -0.069866, 0.526677, -0.567555, -0.419372, 0.032197, -0.054881, -0.349992, -0.08589, -0.199933, -0.235427, 0.074397, -0.191561, 0.168035, 0.301275, 0.132552, 0.107967, 0.29016, 0.074887, 0.094552, 0.097247, 0.134233, 0.137219, 0.113621, 0.125377, 0.072641, 0.088611, 0.133936, 0.117299]"
Cn1c(N)nnc1SCc1c(Cl)ccc2cccnc12,"[-0.199262, -0.071294, 0.42197, -0.695293, -0.370029, -0.278951, 0.143804, -0.076144, -0.168504, -0.019523, 0.096487, -0.076567, -0.157998, -0.113829, 0.026338, -0.080481, -0.154176, 0.114623, -0.350857, 0.162317, 0.12167, 0.099273, 0.120837, 0.33494, 0.341064, 0.130034, 0.1189, 0.127687, 0.120555, 0.119555, 0.12344, 0.089415]"
CSc1ccccc1-n1c(Cc2nnn[nH]2)n[nH]c1=O,"[-0.352873, -0.054601, -0.020804, -0.125409, -0.081716, -0.085896, -0.158494, 0.149586, -0.226453, 0.284249, -0.291666, 0.359778, -0.346669, -0.117097, -0.113392, -0.17297, -0.313971, -0.261165, 0.599379, -0.611191, 0.140445, 0.143295, 0.161425, 0.123396, 0.119371, 0.118984, 0.139018, 0.145833, 0.159582, 0.339992, 0.350033]"
Cc1ccc(C2CN(Cc3cnc(N(C)C)nc3)CC2N(C)C)cc1,"[-0.372885, 0.148354, -0.159349, -0.144272, 0.07364, -0.073208, -0.049247, -0.207922, -0.063011, -0.05571, 0.095617, -0.448713, 0.461115, -0.098382, -0.214926, -0.21817, -0.446746, 0.121352, -0.086581, 0.071508, -0.167291, -0.231477, -0.222633, -0.149093, -0.16438, 0.115361, 0.1143, 0.114262, 0.106507, 0.087337, 0.06973, 0.07089, 0.065105, 0.079231, 0.050994, 0.087643, 0.104954, 0.106692, 0.094318, 0.107236, 0.095675, 0.10603, 0.089923, 0.07917, 0.073703, 0.030641, 0.097092, 0.103594, 0.077207, 0.075795, 0.097289, 0.092739, 0.103361, 0.105633]"
NC(=O)C1(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1,"[-0.673888, 0.581409, -0.574347, 0.169708, -0.57204, 1.178597, -0.579313, -0.548259, -0.066599, -0.153704, 0.1815, -0.101633, -0.192261, 0.18191, -0.103446, -0.149682, -0.275994, -0.271658, 0.352458, 0.340377, 0.314719, 0.149691, 0.154267, 0.14091, 0.136664, 0.118991, 0.129382, 0.132242]"
CC(C)(C)OC(=O)N1c2ccccc2OCC1CN,"[-0.420236, 0.451284, -0.435989, -0.435763, -0.352559, 0.684054, -0.578594, -0.269628, 0.07313, -0.147873, -0.129001, -0.095506, -0.213462, 0.173869, -0.239931, 0.008216, 0.064725, 0.018659, -0.673673, 0.122688, 0.123731, 0.121545, 0.127266, 0.128683, 0.124097, 0.122731, 0.128213, 0.126024, 0.117009, 0.10414, 0.102462, 0.13184, 0.089652, 0.079524, 0.084054, 0.046529, 0.079751, 0.28505, 0.273288]"
O=S(c1ccc(Cl)cc1)C1C(O)C2CC1C1C=CCC21,"[-0.594743, 0.496256, -0.041693, -0.071704, -0.150047, 0.163602, -0.133023, -0.154228, -0.088866, -0.19829, 0.222108, -0.559466, -0.066685, -0.194739, -0.020052, -0.027171, -0.154868, -0.126101, -0.16582, -0.013116, 0.123728, 0.133543, 0.136174, 0.117299, 0.112454, 0.032452, 0.376776, 0.089776, 0.095633, 0.094302, 0.074802, 0.036159, 0.114109, 0.10591, 0.090251, 0.088071, 0.057206]"
CC(C)N(CC#CCNS(=O)(=O)c1cc(F)ccc1F)C(C)C,"[-0.396081, 0.213481, -0.386411, -0.28253, 0.019315, -0.094511, -0.163973, 0.091548, -0.532206, 1.183755, -0.572708, -0.593754, -0.205853, -0.191561, 0.289753, -0.160338, -0.164364, -0.183688, 0.290362, -0.144502, 0.203075, -0.390111, -0.390697, 0.118688, 0.107064, 0.107375, 0.042746, 0.099856, 0.099044, 0.105456, 0.072655, 0.095078, 0.105985, 0.108796, 0.31767, 0.161952, 0.161398, 0.164944, 0.024407, 0.115951, 0.121969, 0.1087, 0.109994, 0.106154, 0.106119]"
S(=O)(=O)(N1[C@@H](CC(=O)C)SC[C@H]1C(C)C)c1ccc(C)cc1,"[1.110373, -0.554356, -0.553155, -0.36127, 0.140812, -0.331331, 0.569251, -0.486332, -0.477683, -0.140046, -0.18159, 0.12678, 0.063913, -0.359097, -0.360356, -0.120705, -0.070779, -0.15528, 0.183394, -0.383377, -0.14885, -0.071103, 0.081301, 0.111763, 0.1172, 0.145211, 0.151061, 0.139273, 0.126237, 0.097657, 0.051101, 0.053684, 0.106287, 0.104772, 0.108802, 0.111748, 0.098516, 0.102598, 0.119358, 0.120722, 0.122643, 0.128195, 0.12403, 0.119549, 0.119082]"
CCOCc1cn(CC(=O)c2ccc(F)cc2F)c(C)nc1=N,"[-0.364199, 0.112942, -0.288636, 0.050772, -0.10112, -0.019683, -0.073455, -0.172654, 0.443133, -0.438129, -0.198805, -0.016124, -0.251937, 0.361593, -0.147449, -0.363778, 0.326348, -0.137301, 0.425781, -0.434117, -0.525531, 0.449093, -0.744726, 0.110283, 0.10999, 0.111034, 0.044526, 0.043366, 0.060423, 0.062386, 0.114624, 0.132475, 0.116986, 0.126161, 0.154298, 0.183001, 0.143923, 0.141971, 0.151479, 0.301056]"
CCOC(=O)C1CNC(=O)C12CN(C(=O)OC(C)(C)C)C2,"[-0.3642, 0.124443, -0.293668, 0.586568, -0.531199, -0.174334, 0.025238, -0.413496, 0.518198, -0.568851, 0.003938, -0.054451, -0.25959, 0.681527, -0.584822, -0.360334, 0.454977, -0.436598, -0.434742, -0.423947, -0.056444, 0.117822, 0.116464, 0.114893, 0.068565, 0.067283, 0.105037, 0.074152, 0.075613, 0.331826, 0.090747, 0.09967, 0.122949, 0.12466, 0.128692, 0.121731, 0.124448, 0.128203, 0.121826, 0.121007, 0.121725, 0.093929, 0.090546]"
COc1cccc(OC)c1COC(=O)C1CC1C,"[-0.128125, -0.198576, 0.242308, -0.282193, -0.03488, -0.285271, 0.24116, -0.19706, -0.128485, -0.175959, 0.06318, -0.294352, 0.608289, -0.556077, -0.207191, -0.252762, 0.052353, -0.340432, 0.096284, 0.096038, 0.109322, 0.116349, 0.10826, 0.118944, 0.096114, 0.096412, 0.108712, 0.077379, 0.07728, 0.121651, 0.12105, 0.124233, 0.083488, 0.109957, 0.107368, 0.105231]"
NCC(COc1ccccc1F)c1cccs1,"[-0.680429, 0.038308, -0.072135, 0.027223, -0.219829, 0.141633, -0.192763, -0.102116, -0.106943, -0.214457, 0.170943, -0.145124, 0.008602, -0.194411, -0.1127, -0.202248, 0.048877, 0.281113, 0.271693, 0.06256, 0.069234, 0.090471, 0.067268, 0.071111, 0.130627, 0.1085, 0.109141, 0.141267, 0.129894, 0.123744, 0.150946]"
Fc1cc(CN2CCOC(C3CCCO3)C2)c2ncccc2c1,"[-0.158938, 0.307874, -0.246492, 0.06147, -0.070653, -0.200309, -0.06648, 0.043879, -0.3097, 0.101457, 0.141459, -0.188375, -0.154994, 0.078475, -0.320513, -0.108702, 0.128993, -0.339249, 0.102624, -0.150141, -0.086568, 0.061084, -0.291164, 0.143706, 0.058202, 0.081793, 0.077622, 0.058059, 0.072951, 0.041922, 0.041504, 0.047724, 0.093443, 0.079347, 0.08247, 0.067258, 0.051904, 0.038225, 0.079338, 0.079096, 0.08501, 0.121269, 0.116562, 0.147555]"
CCOc1cc(Br)cn(C(C)C(=O)O)c1=O,"[-0.369174, 0.115911, -0.225153, 0.121596, -0.201794, 0.044472, -0.114896, -0.054767, -0.061652, 0.019946, -0.371233, 0.646434, -0.539217, -0.533406, 0.383735, -0.547968, 0.115962, 0.109763, 0.113092, 0.061838, 0.065456, 0.152281, 0.121485, 0.1183, 0.124842, 0.1383, 0.13837, 0.427476]"
[O-][n+]1nc(=N[C@@H](COC)C)n(O)c2c1cccc2,"[-0.409416, 0.485201, -0.367475, 0.386354, -0.443825, 0.19244, 0.007067, -0.258061, -0.134806, -0.381086, -0.017312, -0.371149, 0.124841, -0.007819, -0.100617, -0.108581, -0.043262, -0.177595, 0.035769, 0.058386, 0.055405, 0.079143, 0.096912, 0.079085, 0.113849, 0.113807, 0.112294, 0.38437, 0.130936, 0.120335, 0.11823, 0.126582]"
Cc1ccc(Cl)c(C(=CC(=O)O)C2CC2)c1F,"[-0.359774, 0.046578, -0.120467, -0.181251, 0.122438, -0.098425, -0.123411, 0.160697, -0.344614, 0.706943, -0.567828, -0.560646, -0.063422, -0.234606, -0.203273, 0.203306, -0.136001, 0.124472, 0.121665, 0.12293, 0.121309, 0.133355, 0.148621, 0.420306, 0.102851, 0.118693, 0.108286, 0.118205, 0.113065]"
O=C(N(CC)CC)C1=C(C)Nc2nnnn2C1c1cnccc1,"[-0.553001, 0.488332, -0.163574, 0.012949, -0.356061, 0.024351, -0.355082, -0.279912, 0.286971, -0.406841, -0.374821, 0.395018, -0.385593, -0.072752, -0.15343, -0.00901, 0.091266, -0.01375, 0.060715, -0.335199, 0.086045, -0.13427, -0.064277, 0.069454, 0.07937, 0.111576, 0.107683, 0.118206, 0.079913, 0.070296, 0.114229, 0.105302, 0.114361, 0.147483, 0.140837, 0.135965, 0.336767, 0.076491, 0.085718, 0.088847, 0.118193, 0.111235]"
c1coc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1,"[-0.193305, 0.071954, -0.124071, 0.134592, 0.100114, -0.218765, 0.070456, 0.171805, 0.109357, -0.006746, -0.231026, 0.138262, -0.195116, -0.110486, -0.115631, -0.193463, 0.14448, -0.256472, -0.260707, -0.282438, 0.160771, 0.071218, -0.177893, 0.154645, 0.12683, 0.083783, 0.088381, 0.10489, 0.133522, 0.103251, 0.10604, 0.134318, 0.157449]"
Nc1cccc(F)c1-c1nc(C2CCCCC2)no1,"[-0.641574, 0.335069, -0.264017, -0.014723, -0.3021, 0.315873, -0.146075, -0.278862, 0.40315, -0.490781, 0.322431, -0.030975, -0.146459, -0.119957, -0.125439, -0.116151, -0.146658, -0.292485, -0.104471, 0.329902, 0.339377, 0.126605, 0.112573, 0.143968, 0.087313, 0.075697, 0.077317, 0.065127, 0.066312, 0.065378, 0.066572, 0.067769, 0.069139, 0.074088, 0.077069]"
CC1N=C(NCC(F)F)Nc2cccc(Cl)c21,"[-0.383309, 0.214865, -0.559845, 0.515269, -0.458744, -0.118324, 0.440013, -0.223784, -0.231922, -0.43666, 0.226607, -0.220261, -0.062432, -0.196645, 0.126259, -0.119423, -0.112795, 0.117317, 0.104723, 0.116126, 0.049013, 0.284192, 0.105014, 0.098652, 0.041801, 0.32398, 0.123365, 0.112634, 0.124315]"
COCn1c(C(=O)c2ccccn2)cc2ccccc12,"[-0.123118, -0.267018, 0.132751, -0.09477, 0.003444, 0.354058, -0.44186, 0.145962, -0.166036, -0.030908, -0.15359, 0.099124, -0.355331, -0.222207, 0.020132, -0.119859, -0.127662, -0.077636, -0.187126, 0.141089, 0.081723, 0.089373, 0.101751, 0.071615, 0.082243, 0.126488, 0.115848, 0.121718, 0.091274, 0.142689, 0.112723, 0.104997, 0.105063, 0.123054]"
CC(c1ccncc1)N(C)c1nc2ccccc2o1,"[-0.391791, 0.119976, 0.08734, -0.190807, 0.098599, -0.354169, 0.09734, -0.185811, -0.168169, -0.212056, 0.479628, -0.534887, 0.144936, -0.165377, -0.115289, -0.110812, -0.199887, 0.170137, -0.250941, 0.127823, 0.119179, 0.125715, 0.078175, 0.122604, 0.08827, 0.086434, 0.124816, 0.110746, 0.105023, 0.121985, 0.123317, 0.105583, 0.10608, 0.136292]"
CCOC(=O)C1(NC)CCCc2cc(OC)ccc21,"[-0.361933, 0.121337, -0.26353, 0.548753, -0.540503, 0.098267, -0.419308, -0.168121, -0.19644, -0.114864, -0.161899, 0.110408, -0.310917, 0.267223, -0.22144, -0.128714, -0.23464, -0.08428, -0.042978, 0.11491, 0.117454, 0.113681, 0.06966, 0.063112, 0.247408, 0.066336, 0.090245, 0.095283, 0.089228, 0.089806, 0.073981, 0.072276, 0.082321, 0.084072, 0.1139, 0.094, 0.093788, 0.107274, 0.125466, 0.099378]"
s1c(C(=O)OC)c(NC(=O)Cc2c3c(ccc2)cccc3)nc1,"[0.106611, -0.320549, 0.591018, -0.523652, -0.248953, -0.126942, 0.383219, -0.421197, 0.611181, -0.517757, -0.321877, 0.081188, 0.018349, 0.06798, -0.150805, -0.094941, -0.151311, -0.142115, -0.101348, -0.094886, -0.134355, -0.346067, 0.041675, 0.113885, 0.10549, 0.10612, 0.311408, 0.125588, 0.135248, 0.109162, 0.105286, 0.111584, 0.108977, 0.105752, 0.10336, 0.103886, 0.149787]"
Oc1ccc(-c2nc(C3(O)CC(C)(C)CC(C)C3)n[nH]2)cc1,"[-0.506142, 0.338622, -0.25333, -0.090398, -0.033089, 0.296451, -0.47667, 0.232121, 0.299554, -0.568976, -0.274661, 0.243695, -0.383556, -0.389208, -0.217799, 0.107153, -0.369498, -0.233936, -0.340306, -0.174847, -0.075663, -0.218054, 0.411848, 0.13174, 0.108663, 0.378292, 0.094721, 0.094204, 0.104966, 0.106166, 0.104901, 0.103896, 0.10473, 0.105436, 0.070425, 0.075972, 0.043448, 0.099894, 0.102396, 0.103099, 0.093038, 0.087599, 0.312657, 0.113859, 0.13659]"
CSc1nnc(-c2cccs2)c(N2CCNCC2)n1,"[-0.346155, -0.028599, 0.308007, -0.278417, -0.148512, 0.048918, -0.026226, -0.15177, -0.111412, -0.187796, 0.074663, 0.299439, -0.146585, -0.043395, -0.011249, -0.445507, -0.01094, -0.054454, -0.420756, 0.140536, 0.152199, 0.139024, 0.134866, 0.123616, 0.152463, 0.078424, 0.088744, 0.077245, 0.050254, 0.256357, 0.048895, 0.080463, 0.081028, 0.076633]"
Cc1cc(C)c2c(NCCCN3CCCCC3CO)ncnc2n1,"[-0.413679, 0.363465, -0.280894, 0.213346, -0.387788, -0.204586, 0.405287, -0.399228, 0.023512, -0.176826, -0.029734, -0.240908, -0.027191, -0.156534, -0.113425, -0.180175, 0.068827, 0.07452, -0.551792, -0.48565, 0.287598, -0.459202, 0.384798, -0.455758, 0.134433, 0.133569, 0.133824, 0.131543, 0.119722, 0.130232, 0.125247, 0.276865, 0.05721, 0.070009, 0.086501, 0.083045, 0.045889, 0.063305, 0.064929, 0.059676, 0.068622, 0.0756, 0.063668, 0.068527, 0.076364, 0.073785, 0.047243, 0.063088, 0.039587, 0.368448, 0.081086]"
CN(CC(O)C(F)(F)F)C(=O)NC(c1ccccc1)c1ccco1,"[-0.211259, -0.227248, -0.095007, 0.039305, -0.528282, 0.73015, -0.255949, -0.239782, -0.244709, 0.629409, -0.569833, -0.465628, 0.076021, 0.051838, -0.141502, -0.091367, -0.106346, -0.085321, -0.140188, 0.157531, -0.251349, -0.20134, 0.012963, -0.153426, 0.103816, 0.115605, 0.110132, 0.092923, 0.10404, 0.076286, 0.373204, 0.299412, 0.097416, 0.11341, 0.105371, 0.104406, 0.101599, 0.101249, 0.149254, 0.142084, 0.121115]"
O=C1N(c2ccccc2)C(=O)CC1NN(c1ccccc1)C,"[-0.47692, 0.493744, -0.24542, 0.196555, -0.176306, -0.087211, -0.106426, -0.08462, -0.170792, 0.558547, -0.500606, -0.338102, 0.033859, -0.347279, -0.082708, 0.145267, -0.16636, -0.082337, -0.109068, -0.081385, -0.179872, -0.247268, 0.127636, 0.109252, 0.106333, 0.108305, 0.125667, 0.145368, 0.137687, 0.100687, 0.233658, 0.115502, 0.105066, 0.104398, 0.106968, 0.122544, 0.110894, 0.105367, 0.089375]"
Cc1cc(C(C)(C)C)cc(C)c1C(=O)Cn1cc(N)cn1,"[-0.373656, 0.149412, -0.219405, 0.077522, 0.226249, -0.379281, -0.38716, -0.379285, -0.227896, 0.150518, -0.375337, -0.176169, 0.472656, -0.440698, -0.182853, 0.169576, -0.238835, 0.192893, -0.676071, -0.149028, -0.321481, 0.113669, 0.123644, 0.125164, 0.107477, 0.108358, 0.10562, 0.109271, 0.109096, 0.109393, 0.112731, 0.108717, 0.106055, 0.10873, 0.106511, 0.123523, 0.118795, 0.122474, 0.124966, 0.122824, 0.146341, 0.322232, 0.322546, 0.130194]"
COc1cc(OC)c(OC)c2c1CCNC2C(C)(C)O,"[-0.126697, -0.201384, 0.218014, -0.380279, 0.178376, -0.187678, -0.131101, 0.056895, -0.210735, -0.136027, -0.053831, -0.064344, -0.169009, 0.025114, -0.425258, 0.062992, 0.394705, -0.440111, -0.43419, -0.594753, 0.106711, 0.094813, 0.095977, 0.120249, 0.099323, 0.097066, 0.109603, 0.101642, 0.084178, 0.085825, 0.086715, 0.088232, 0.03229, 0.055654, 0.246148, 0.062273, 0.106238, 0.114013, 0.117228, 0.116977, 0.11943, 0.108059, 0.370658]"
COc1ccc(S(=O)(=O)N2CC(C)(C)C(C)(O)C2)cc1F,"[-0.137036, -0.1768, 0.157668, -0.179398, -0.085933, -0.106646, 1.113737, -0.569672, -0.566792, -0.30663, -0.060593, 0.127922, -0.380814, -0.374821, 0.335121, -0.435356, -0.574047, -0.084537, -0.197778, 0.17988, -0.139633, 0.101279, 0.103066, 0.108292, 0.140117, 0.126575, 0.071595, 0.076264, 0.119254, 0.108662, 0.105622, 0.109616, 0.112551, 0.111086, 0.119894, 0.1261, 0.124097, 0.37318, 0.074067, 0.094987, 0.155853]"
CC(C)C1(C)NCc2c(N)cc(Br)cc21,"[-0.359299, 0.067759, -0.363597, 0.232929, -0.399317, -0.467135, -0.014107, -0.103263, 0.274737, -0.653674, -0.286901, 0.134623, -0.156785, -0.233329, 0.027276, 0.09007, 0.100672, 0.102707, 0.05236, 0.106592, 0.10436, 0.100264, 0.116846, 0.11884, 0.120691, 0.250527, 0.063844, 0.077841, 0.318078, 0.320979, 0.134436, 0.120976]"
O=C(O)CN1c2ccccc2C(=O)C2C=CC=CC12,"[-0.564245, 0.677601, -0.528911, -0.180739, -0.177384, 0.186504, -0.215586, -0.041915, -0.142822, -0.062677, -0.144418, 0.438109, -0.479925, -0.124724, -0.093256, -0.120439, -0.084943, -0.172087, 0.111799, 0.427033, 0.105455, 0.133329, 0.116459, 0.108878, 0.109828, 0.113934, 0.111331, 0.10248, 0.111344, 0.105777, 0.110557, 0.063652]"
Cc1c(O)cc(O)c2c1CN1CC(N)CC1C2O,"[-0.338748, -0.079678, 0.292438, -0.491285, -0.392322, 0.300856, -0.491338, -0.187879, 0.04283, -0.058493, -0.214228, -0.085185, 0.225482, -0.735909, -0.244734, 0.08831, 0.192655, -0.564274, 0.119692, 0.122001, 0.100208, 0.385995, 0.150066, 0.405085, 0.052458, 0.082893, 0.074404, 0.047841, 0.035337, 0.286759, 0.28356, 0.080524, 0.0969, 0.023347, 0.027778, 0.366657]"
O(c1nc(C#N)nc2c1cc(OC)c(OC)c2)C(C)C,"[-0.253949, 0.432234, -0.4942, 0.362305, 0.243617, -0.399487, -0.427038, 0.243291, -0.104984, -0.230371, 0.164626, -0.172078, -0.136873, 0.195898, -0.173105, -0.133087, -0.279324, 0.297612, -0.401788, -0.405437, 0.125616, 0.11489, 0.104749, 0.104785, 0.096221, 0.100064, 0.099312, 0.151717, 0.047272, 0.121957, 0.11895, 0.120281, 0.121694, 0.127155, 0.117475]"
Cc1ncoc1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2,"[-0.359322, 0.143303, -0.443554, 0.200343, -0.19401, 0.135865, -0.235002, 0.090032, -0.022109, -0.427569, 0.011885, -0.181682, 0.065134, 0.077702, -0.132107, -0.135892, 0.084173, -0.11339, 0.096702, -0.108246, -0.188917, -0.320776, 0.122625, 0.122133, 0.131109, 0.116655, 0.104316, 0.107416, 0.065017, 0.046727, 0.246334, 0.038435, 0.067502, 0.081486, 0.085724, 0.120171, 0.129738, 0.128918, 0.126226, 0.116903]"
Cc1cc(N)cc(Cl)c1I,"[-0.3714, 0.178948, -0.300838, 0.336295, -0.651447, -0.302935, 0.151933, -0.119374, -0.121585, -0.08891, 0.12253, 0.1219, 0.124254, 0.125498, 0.326245, 0.327419, 0.141468]"
O=c1c(OCc2ccccc2)c(C)n(C(C)C)cc1,"[-0.556146, 0.35026, 0.004421, -0.218273, 0.02688, 0.067326, -0.140691, -0.097361, -0.112591, -0.093556, -0.153107, 0.136267, -0.390768, -0.071573, 0.207511, -0.394728, -0.392694, 0.034244, -0.313178, 0.076825, 0.081048, 0.104729, 0.101797, 0.102276, 0.100431, 0.108701, 0.129974, 0.13809, 0.132371, 0.061652, 0.115843, 0.120144, 0.126589, 0.116338, 0.12534, 0.119704, 0.103156, 0.142747]"
CC(C)(C)[C@@H]1CC(CNC(=O)C(C#N)=NOCC#N)=NO1,"[-0.38472, 0.207381, -0.382499, -0.383757, 0.14216, -0.260828, 0.192989, -0.032777, -0.368889, 0.509748, -0.526035, 0.048762, 0.262927, -0.352512, -0.121857, -0.091669, -0.005783, 0.291772, -0.412066, -0.241973, -0.157187, 0.106309, 0.111393, 0.109808, 0.102308, 0.111302, 0.116847, 0.108354, 0.115942, 0.104819, 0.055782, 0.113319, 0.120942, 0.092402, 0.097183, 0.314241, 0.137648, 0.148214]"
COc1cc(OC)c2cc(Br)c(=O)oc2c1,"[-0.133457, -0.191288, 0.332618, -0.396224, 0.275544, -0.188684, -0.129663, -0.162473, -0.040499, -0.090045, -0.080806, 0.55719, -0.512434, -0.231898, 0.305999, -0.398098, 0.10366, 0.103749, 0.114128, 0.149229, 0.114086, 0.103004, 0.103917, 0.138694, 0.15375]"
N#CC(Cc1cccc(Cl)c1Cl)N1CCNCC1,"[-0.451981, 0.278645, 0.069384, -0.222663, 0.074233, -0.140365, -0.070277, -0.14456, 0.09506, -0.101657, 0.025048, -0.06392, -0.199635, -0.058496, -0.004808, -0.432465, -0.002635, -0.050701, 0.085538, 0.110599, 0.113509, 0.115852, 0.119008, 0.134131, 0.08326, 0.061094, 0.055199, 0.052486, 0.213453, 0.080384, 0.070225, 0.051166, 0.05589]"
Cc1c(S(N)(=O)=O)ccc(Br)c1Cl,"[-0.390876, 0.141506, -0.154843, 1.242959, -0.797626, -0.592495, -0.591705, -0.07447, -0.119666, 0.06494, -0.089858, 0.047872, -0.074157, 0.140943, 0.12743, 0.141106, 0.363661, 0.362903, 0.11608, 0.136296]"
CC(C(O)c1ccccc1)N(C)C(C#N)c1ccc(N)cc1,"[-0.380219, 0.103515, 0.159881, -0.557041, 0.030443, -0.134584, -0.095823, -0.111023, -0.09479, -0.131636, -0.211314, -0.216343, 0.045766, 0.278503, -0.454653, 0.004167, -0.118095, -0.229103, 0.310485, -0.68739, -0.229582, -0.093508, 0.123281, 0.114285, 0.10828, 0.06197, 0.037043, 0.373552, 0.102806, 0.102951, 0.101859, 0.100973, 0.105509, 0.082652, 0.10032, 0.093901, 0.080714, 0.105759, 0.118411, 0.333774, 0.335281, 0.123192, 0.105831]"
O=C(O)C1CCCC(=O)N1c1ccccc1Br,"[-0.531585, 0.629253, -0.546564, -0.015993, -0.166496, -0.102163, -0.260179, 0.548845, -0.59802, -0.225109, 0.126219, -0.122426, -0.091969, -0.07608, -0.136238, 0.030464, -0.099267, 0.436599, 0.060458, 0.110219, 0.100798, 0.091193, 0.083912, 0.126204, 0.12651, 0.131223, 0.119258, 0.120923, 0.130012]"
CC(=O)N1CCC(CN)Cc2ccc3c(c21)OCC3,"[-0.473659, 0.580915, -0.579315, -0.201273, -0.009543, -0.185589, 0.020223, 0.044826, -0.687861, -0.193182, 0.051521, -0.19225, -0.131299, -0.009733, 0.140328, 0.006117, -0.245317, 0.074585, -0.185425, 0.145439, 0.145891, 0.14123, 0.073957, 0.080394, 0.082763, 0.074846, 0.05391, 0.025135, 0.064745, 0.283305, 0.279809, 0.089635, 0.082832, 0.105206, 0.11108, 0.070084, 0.070204, 0.097277, 0.098187]"
COC(=O)NC1=NS(=O)(=O)c2cccc(Cl)c21,"[-0.118758, -0.287524, 0.738191, -0.531355, -0.449451, 0.45763, -0.542132, 1.164959, -0.545056, -0.545815, -0.096906, -0.071954, -0.039855, -0.142021, 0.147861, -0.067209, -0.099068, 0.107977, 0.107619, 0.114193, 0.298632, 0.13204, 0.128439, 0.139562]"
Cc1c(F)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12,"[-0.351255, -0.01283, 0.144653, -0.113318, 0.168816, -0.130387, -0.186475, -0.143664, 0.560533, -0.539272, -0.475898, 0.635955, -0.578914, -0.19241, 0.099619, -0.246406, -0.243266, 0.134042, 0.125446, 0.130273, 0.126878, 0.154861, 0.348625, 0.074101, 0.126291, 0.124313, 0.130957, 0.128731]"
C=C1C[C@H](NC(=O)[C@H](N)CC(C)C)[C@H](C(=O)O)C1,"[-0.434311, 0.179984, -0.240841, 0.178408, -0.463441, 0.501424, -0.574523, 0.091731, -0.675208, -0.201449, 0.134561, -0.361339, -0.365829, -0.172484, 0.672364, -0.570682, -0.525872, -0.183248, 0.139739, 0.13798, 0.098893, 0.104966, 0.077201, 0.285304, 0.060166, 0.281688, 0.284752, 0.092223, 0.075989, 0.038381, 0.096768, 0.093689, 0.099764, 0.096164, 0.103994, 0.100912, 0.108605, 0.424066, 0.101847, 0.10766]"
O=c1cc(N2CCOCC2)oc(-c2ccc(C(C)(C)C)cc2)c1,"[-0.561249, 0.496832, -0.470373, 0.389236, -0.191031, -0.070566, 0.035507, -0.291712, 0.031993, -0.06261, -0.204155, 0.264032, 6e-06, -0.116203, -0.1448, 0.065675, 0.224316, -0.38384, -0.381499, -0.384167, -0.136432, -0.115414, -0.371633, 0.164713, 0.092023, 0.077246, 0.084006, 0.055342, 0.057574, 0.08354, 0.075735, 0.099835, 0.111181, 0.109643, 0.108221, 0.108352, 0.112957, 0.111319, 0.10983, 0.106291, 0.11216, 0.106869, 0.109804, 0.108815, 0.110544, 0.16209]"
FC(F)(F)c1ccn2c(Br)cnc2n1,"[-0.245534, 0.733455, -0.245469, -0.230362, 0.078737, -0.204564, 0.088913, -0.048996, 0.054002, -0.042992, -0.006932, -0.422797, 0.423251, -0.34951, 0.152429, 0.122292, 0.144077]"
COc1cc(OC)c2nc(CN)c(C)c(N(C)C)c2c1,"[-0.130628, -0.208925, 0.285014, -0.368664, 0.232786, -0.188767, -0.119748, 0.069812, -0.369825, 0.157086, 0.004335, -0.676233, 0.002163, -0.354791, 0.095486, -0.123787, -0.221959, -0.224553, -3.1e-05, -0.312801, 0.097393, 0.097841, 0.108065, 0.139057, 0.08714, 0.09472, 0.094163, 0.079961, 0.064331, 0.276148, 0.284751, 0.118525, 0.110448, 0.116775, 0.080795, 0.103566, 0.098496, 0.082217, 0.104046, 0.097811, 0.117781]"
CN(c1ccccc1)c1nc(C#N)cc(C2CC2)n1,"[-0.213538, -0.133162, 0.176223, -0.17087, -0.084641, -0.11506, -0.084362, -0.183532, 0.486082, -0.466843, 0.261341, 0.263839, -0.405108, -0.30879, 0.321934, -0.075491, -0.222702, -0.222971, -0.463505, 0.119659, 0.115174, 0.104727, 0.123923, 0.107204, 0.105026, 0.104463, 0.123652, 0.143958, 0.107599, 0.124529, 0.118317, 0.118658, 0.124268]"
O1[C@]2(CO)OC[C@H]3OC(C)(C)O[C@@H]3[C@H]2OC1(C)C,"[-0.389212, 0.339743, -0.026572, -0.51725, -0.321173, 0.008386, 0.105708, -0.361391, 0.542295, -0.467264, -0.467333, -0.3525, 0.084843, 0.032069, -0.346545, 0.553312, -0.467203, -0.466639, 0.083477, 0.064356, 0.359847, 0.099789, 0.075774, 0.052006, 0.138529, 0.135709, 0.132791, 0.13736, 0.133341, 0.136008, 0.064742, 0.071069, 0.144714, 0.136562, 0.135067, 0.139567, 0.139867, 0.136154]"
O=Cc1c2c(c(O)c(C=O)c1O)CC[C@]1(O2)C(C)(C)[C@@H]2C[C@H]1CC2,"[-0.453064, 0.339712, -0.309481, 0.279985, -0.199259, 0.317114, -0.455857, -0.287818, 0.347756, -0.444982, 0.375701, -0.436132, -0.132155, -0.206911, 0.222115, -0.243056, 0.130673, -0.385228, -0.371314, -0.028631, -0.201825, -0.062689, -0.148896, -0.155824, 0.054159, 0.398893, 0.036476, 0.382906, 0.088486, 0.082766, 0.106589, 0.09921, 0.113239, 0.109448, 0.104156, 0.110618, 0.1119, 0.098522, 0.065895, 0.094631, 0.082557, 0.072257, 0.077187, 0.070829, 0.074326, 0.075015]"
CCOC(=O)c1cn(CC)c2nc(C(F)(F)F)nn2c1=O,"[-0.367255, 0.128104, -0.307558, 0.598508, -0.509157, -0.302691, 0.088524, -0.041235, 0.023646, -0.362899, 0.36471, -0.456296, 0.122922, 0.747726, -0.236575, -0.230579, -0.234777, -0.25543, -0.018695, 0.507961, -0.447602, 0.113919, 0.1151, 0.119847, 0.063606, 0.068072, 0.133763, 0.102133, 0.097711, 0.131969, 0.119593, 0.122935]"
O=C(C1=CC(OC)C(O)C=C1)/C=C/c1cc2c(cc1)cccc2,"[-0.494042, 0.443664, -0.027177, -0.129888, 0.116188, -0.274634, -0.128734, 0.201088, -0.574348, -0.134019, -0.136899, -0.249199, -0.023442, 0.085417, -0.177698, 0.069163, 0.067382, -0.137663, -0.137195, -0.143741, -0.095751, -0.09801, -0.142495, 0.114351, 0.057959, 0.086666, 0.106011, 0.081965, 0.052447, 0.382709, 0.118471, 0.106153, 0.122191, 0.113416, 0.114161, 0.114371, 0.113717, 0.111108, 0.107236, 0.107863, 0.111238]"
O=C(O)c1cccc2c1CCCC2CCc1cncs1,"[-0.560661, 0.672838, -0.551868, -0.109931, -0.120333, -0.099374, -0.141463, 0.035908, 0.052304, -0.167857, -0.113393, -0.163292, -0.002857, -0.152941, -0.154187, 0.023137, -0.055897, -0.320395, 0.004764, 0.023269, 0.428967, 0.116973, 0.109266, 0.106214, 0.086263, 0.087929, 0.074298, 0.072451, 0.075422, 0.076799, 0.06244, 0.07569, 0.07967, 0.089315, 0.098427, 0.124926, 0.137181]"
CC(C)Cc1ccc([C@H](C)C(=N)NCCc2ccccc2)cc1,"[-0.367793, 0.134318, -0.365988, -0.207993, 0.104146, -0.151028, -0.144322, 0.063587, -0.057001, -0.348841, 0.450396, -0.799583, -0.40238, 0.020649, -0.196626, 0.114304, -0.154003, -0.093709, -0.102346, -0.083475, -0.155467, -0.144106, -0.145868, 0.099459, 0.097905, 0.09839, 0.039905, 0.101456, 0.103445, 0.097593, 0.080639, 0.083602, 0.106169, 0.106619, 0.087494, 0.113711, 0.108583, 0.119074, 0.304962, 0.278673, 0.0573, 0.056152, 0.091098, 0.090839, 0.105163, 0.098512, 0.099015, 0.095356, 0.103585, 0.102114, 0.106322]"
Cc1cc(C=CC2=[N+](C)c3ccccc3C2(C)C)c(O)c2ncccc12,"[-0.376757, 0.108528, -0.177017, -0.032022, 0.021775, -0.213032, 0.197255, 0.029889, -0.230334, 0.103142, -0.170566, -0.077769, -0.093374, -0.113296, -0.023788, 0.138723, -0.376103, -0.3754, 0.264361, -0.431021, 0.073694, -0.34506, 0.125689, -0.115056, -0.0707, 0.015833, 0.127013, 0.130197, 0.12641, 0.116475, 0.103062, 0.125752, 0.141892, 0.129446, 0.132845, 0.125173, 0.119113, 0.117706, 0.12202, 0.123865, 0.136601, 0.124105, 0.139341, 0.124706, 0.124947, 0.394549, 0.096018, 0.13521, 0.125964]"
COC1CCCC1NS(=O)(=O)c1c(N)cccc1F,"[-0.129733, -0.290038, 0.1574, -0.194332, -0.106594, -0.185339, 0.140422, -0.58338, 1.209346, -0.606274, -0.568149, -0.387672, 0.367735, -0.641594, -0.261515, -0.006537, -0.294967, 0.335035, -0.146087, 0.102018, 0.08101, 0.077032, 0.042141, 0.075331, 0.088225, 0.067638, 0.067852, 0.084859, 0.08603, 0.05472, 0.30198, 0.335876, 0.341198, 0.129431, 0.112119, 0.144812]"
Cc1ccnc(Br)c1Br,"[-0.378629, 0.185151, -0.200609, 0.11477, -0.33472, 0.20964, -0.111529, -0.041482, -0.067937, 0.1329, 0.132467, 0.132956, 0.131592, 0.09543]"
Cc1cccnc1NC(=O)C(C)(C)n1nc(-c2ccccc2)ccc1=O,"[-0.358569, 0.038469, -0.104631, -0.168735, 0.087869, -0.383594, 0.327653, -0.442941, 0.502861, -0.500803, 0.185945, -0.402683, -0.412096, 0.009322, -0.200305, 0.146482, 0.029676, -0.126489, -0.091562, -0.097477, -0.090939, -0.134595, -0.097743, -0.195318, 0.453252, -0.546311, 0.124902, 0.120805, 0.121429, 0.11433, 0.11532, 0.087407, 0.287547, 0.118959, 0.123107, 0.138057, 0.130134, 0.129292, 0.13563, 0.11136, 0.10832, 0.106174, 0.107121, 0.107356, 0.136516, 0.149496]"
Cc1c(N2CCNCC2)c(C)c2oc(O)nc2c1C,"[-0.353217, 0.013449, 0.0402, -0.191233, -0.053145, -0.006073, -0.441349, -0.008473, -0.05047, 0.002935, -0.34739, 0.091201, -0.24178, 0.624549, -0.494379, -0.567949, 0.082563, 0.036654, -0.346048, 0.109308, 0.114878, 0.115334, 0.077207, 0.051365, 0.068492, 0.038617, 0.253673, 0.068601, 0.039417, 0.050469, 0.077061, 0.118372, 0.117912, 0.115498, 0.444926, 0.120197, 0.114198, 0.114428]"
CCN(c1ncc(N)cc1Br)C(C)(C)C,"[-0.345465, 0.044044, -0.298735, 0.238239, -0.330595, -0.038747, 0.263976, -0.662049, -0.224129, 0.023866, -0.114993, 0.357316, -0.406253, -0.40298, -0.411789, 0.101672, 0.109985, 0.102977, 0.045245, 0.064018, 0.097178, 0.323776, 0.330609, 0.138386, 0.107993, 0.108079, 0.107713, 0.117733, 0.1119, 0.109963, 0.108919, 0.115338, 0.106808]"
O=C(OC)C1C(=O)N(c2ccccc2)C2=C(C(=O)CC2)C1,"[-0.516622, 0.605324, -0.254374, -0.128646, -0.240716, 0.536303, -0.489681, -0.179011, 0.172454, -0.169903, -0.083441, -0.10032, -0.081414, -0.15843, 0.191813, -0.173809, 0.440742, -0.515827, -0.251215, -0.192557, -0.12311, 0.113155, 0.108547, 0.106032, 0.138443, 0.125785, 0.110213, 0.10971, 0.111204, 0.131435, 0.117073, 0.116981, 0.108979, 0.104509, 0.107555, 0.102817]"
Cc1nc2[nH]n(-c3ccccc3)c(=O)c2c2c1c(=O)oc1ccccc21,"[-0.417735, 0.383618, -0.448155, 0.362964, -0.289118, -0.097504, 0.164279, -0.172053, -0.081024, -0.117407, -0.077607, -0.186871, 0.466721, -0.475315, -0.237166, 0.162783, -0.253016, 0.580085, -0.508241, -0.256048, 0.255317, -0.208578, -0.047511, -0.127218, -0.087385, -0.077454, 0.148164, 0.146718, 0.130111, 0.314713, 0.124429, 0.109713, 0.106476, 0.106327, 0.11577, 0.138991, 0.112552, 0.114463, 0.121212]"
O=C1O[C@@H]2[C@@H](C1=C)[C@H](O)[C@H]1C(=C)C(=O)OC[C@@]1(C=C)C2,"[-0.504594, 0.569027, -0.313144, 0.184188, -0.15479, -0.025799, -0.260252, 0.210846, -0.530202, -0.126669, -0.042242, -0.234879, 0.559589, -0.535224, -0.27239, 0.012757, 0.088137, -0.078707, -0.316067, -0.241041, 0.051965, 0.100106, 0.14994, 0.150007, 0.061268, 0.376112, 0.086214, 0.146817, 0.143341, 0.092455, 0.070584, 0.096201, 0.134668, 0.138561, 0.105836, 0.107384]"
Clc1ccc(C2(C)C3C(=O)NC(=O)C2C(=O)NC3=O)cc1,"[-0.132179, 0.153055, -0.145592, -0.119976, 0.026549, 0.156719, -0.385865, -0.313261, 0.584707, -0.490191, -0.468684, 0.579214, -0.492548, -0.312269, 0.589985, -0.491496, -0.48458, 0.592013, -0.493047, -0.108957, -0.144362, 0.135283, 0.117501, 0.122882, 0.135829, 0.133219, 0.148915, 0.350576, 0.150535, 0.360288, 0.114228, 0.131508]"
CCOC(=O)c1c(CC)nn2c(=O)cc(-c3cccnc3)[nH]c12,"[-0.361768, 0.117629, -0.274447, 0.607821, -0.572712, -0.357046, 0.234436, -0.130258, -0.31271, -0.323629, -0.012343, 0.526603, -0.515091, -0.39506, 0.258009, -0.026685, -0.069495, -0.134391, 0.098802, -0.326961, 0.069256, -0.31964, 0.295575, 0.115472, 0.115708, 0.116029, 0.067166, 0.067612, 0.096287, 0.097528, 0.103978, 0.102953, 0.103863, 0.165948, 0.122288, 0.127391, 0.094761, 0.097215, 0.329905]"
CCC(C)n1nc(Br)nc1Br,"[-0.315954, -0.142088, 0.161013, -0.392472, 0.083201, -0.356523, 0.31244, -0.044032, -0.470644, 0.253612, -0.010351, 0.10182, 0.109059, 0.104962, 0.073451, 0.085936, 0.079387, 0.129842, 0.109895, 0.127444]"
O=S(=O)(Nc1ccccn1)c1ccccc1-c1ccno1,"[-0.544442, 1.172445, -0.550955, -0.55174, 0.413404, -0.25666, -0.014643, -0.195774, 0.117971, -0.426628, -0.133474, -0.079318, -0.073375, -0.061249, -0.108379, 0.040058, 0.176881, -0.264297, 0.031451, -0.220083, -0.06988, 0.338876, 0.132202, 0.115727, 0.119791, 0.085869, 0.117797, 0.118015, 0.119247, 0.129513, 0.179278, 0.142373]"
N#CN=C(N)CCSCc1noc(N=C(N)N)n1,"[-0.58772, 0.440048, -0.486706, 0.533257, -0.631177, -0.242745, -0.136408, -0.093653, -0.218049, 0.351126, -0.319734, -0.153934, 0.56731, -0.646113, 0.700443, -0.70392, -0.710281, -0.562543, 0.35502, 0.355584, 0.107393, 0.122785, 0.116097, 0.109594, 0.150843, 0.134645, 0.365905, 0.356456, 0.35732, 0.369158]"
Cc1ccc(Cl)cc1-n1nc(CN)c(=O)cc1C,"[-0.371378, 0.095148, -0.121816, -0.148844, 0.163564, -0.129218, -0.218578, 0.092884, 0.039485, -0.244101, 0.092824, 0.024364, -0.696819, 0.376739, -0.526903, -0.34993, 0.260204, -0.407025, 0.128216, 0.129597, 0.123675, 0.12102, 0.131383, 0.149486, 0.053479, 0.074826, 0.283857, 0.289096, 0.153893, 0.142684, 0.139855, 0.148331]"
NCCc1nc2ccc(F)cc2n1C1(c2ccccc2)CC1,"[-0.694038, 0.095231, -0.239079, 0.334164, -0.495075, 0.125412, -0.120213, -0.256665, 0.302671, -0.169337, -0.327114, 0.1203, -0.148593, 0.194799, 0.024738, -0.132261, -0.095243, -0.102884, -0.093053, -0.128141, -0.267837, -0.258266, 0.283816, 0.282478, 0.064229, 0.037576, 0.094986, 0.109666, 0.125241, 0.136305, 0.145979, 0.102234, 0.106399, 0.104882, 0.107234, 0.103163, 0.130306, 0.133025, 0.131239, 0.131728]"
CCC1(C)CN(C(C)C(=O)O)c2cc3c(cc2N1)CCCC3,"[-0.317928, -0.157664, 0.274449, -0.405419, -0.105968, -0.16656, 0.023857, -0.373649, 0.644085, -0.540878, -0.551465, 0.07202, -0.260237, 0.034135, 0.047231, -0.276865, 0.159838, -0.435618, -0.154705, -0.121284, -0.119991, -0.151896, 0.097797, 0.104067, 0.097228, 0.071263, 0.07594, 0.116441, 0.116031, 0.119151, 0.072386, 0.088644, 0.08821, 0.127551, 0.127021, 0.119598, 0.419146, 0.101906, 0.114273, 0.268349, 0.071857, 0.075611, 0.064702, 0.068521, 0.067893, 0.064323, 0.070813, 0.075793]"
NCC(Nc1ccccc1F)c1ccccc1Cl,"[-0.67956, 0.019841, 0.110712, -0.432129, 0.116063, -0.171127, -0.107992, -0.108629, -0.22128, 0.189434, -0.153958, -0.017221, -0.117641, -0.102753, -0.080071, -0.156067, 0.111225, -0.111487, 0.274093, 0.288654, 0.079648, 0.041463, 0.057079, 0.261695, 0.117159, 0.103651, 0.103472, 0.136889, 0.108058, 0.107452, 0.109804, 0.123521]"
Cl/C(N1CCCCC1)=C(Cl)/C([N+]([O-])=O)=C1\OCCN1,"[-0.116084, 0.157265, -0.167644, -0.014324, -0.14395, -0.115942, -0.155594, -0.015462, -0.016025, -0.134171, -0.223851, 0.607854, -0.485999, -0.423888, 0.399916, -0.229871, 0.050396, 0.003648, -0.37456, 0.068972, 0.054209, 0.080254, 0.070324, 0.073227, 0.063318, 0.074235, 0.06501, 0.072886, 0.08001, 0.092117, 0.09079, 0.08621, 0.087809, 0.338916]"
Cc1ccc(-c2cc3c4c(C)n(C)c(C)c4c(C)nn3c2)o1,"[-0.40828, 0.270882, -0.292471, -0.251888, 0.188381, -0.041097, -0.310872, 0.093113, -0.129865, 0.119125, -0.379505, -0.000112, -0.221573, 0.148635, -0.385194, -0.190501, 0.280172, -0.399093, -0.348305, 0.180475, -0.177897, -0.199631, 0.129488, 0.136848, 0.130409, 0.147741, 0.141663, 0.131544, 0.140302, 0.11883, 0.120771, 0.125233, 0.112008, 0.121018, 0.122642, 0.124187, 0.132513, 0.129741, 0.128149, 0.130323, 0.132092]"
ClC1C(n2c3ncnc(N)c3nc2)OC(CO)C1,"[-0.191357, 0.06086, 0.255111, -0.139183, 0.273247, -0.449545, 0.267805, -0.505624, 0.436672, -0.641046, -0.058382, -0.393004, 0.143752, -0.346195, 0.174195, 0.043048, -0.545311, -0.24039, 0.105, 0.064474, 0.079075, 0.355976, 0.351537, 0.123745, 0.055656, 0.047607, 0.079311, 0.368038, 0.106085, 0.118843]"
O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)CCO,"[-0.510286, 0.584876, -0.331831, 0.319098, -0.339282, 0.074829, 0.065829, -0.548888, 0.109576, -0.557038, 0.112919, -0.569674, 0.105972, -0.549672, 0.007513, -0.291024, -0.20589, 0.13173, -0.554679, 0.049626, 0.055891, 0.062745, 0.077168, 0.377873, 0.077139, 0.386979, 0.048794, 0.386267, 0.076048, 0.38488, 0.1417, 0.145434, 0.099312, 0.099413, 0.063121, 0.037496, 0.376037]"
COc1c(O)cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc1c2c34,"[-0.123847, -0.151688, 0.077095, 0.223042, -0.4689, -0.237825, -0.087127, 0.572867, -0.517864, -0.232782, 0.13833, 0.077377, -0.15141, -0.125097, 0.223015, -0.469004, -0.238197, -0.086394, 0.572351, -0.517719, -0.232992, 0.138635, -0.048057, -0.048293, 0.103335, 0.099463, 0.103287, 0.405812, 0.14492, 0.099642, 0.103627, 0.103689, 0.405815, 0.144896]"
CC1(c2ccc(Br)s2)CC(=O)CCN1,"[-0.403167, 0.294125, -0.042325, -0.1472, -0.16559, 0.003308, -0.061702, 0.039528, -0.338585, 0.541822, -0.507724, -0.288677, 0.032624, -0.469195, 0.120604, 0.114453, 0.123672, 0.134649, 0.145904, 0.132376, 0.127166, 0.1247, 0.126444, 0.075634, 0.0385, 0.248656]"
O=C1N(C(c2ccccc2)C(=O)c2n(C)ccc2)C(=O)c2c1cccc2,"[-0.457433, 0.497172, -0.259647, 0.004289, 0.051884, -0.138671, -0.099557, -0.103508, -0.089633, -0.115504, 0.358806, -0.454684, -0.044354, 0.105793, -0.232668, -0.064623, -0.204753, -0.174869, 0.499669, -0.478729, -0.064874, -0.065744, -0.071831, -0.071533, -0.080893, -0.075245, 0.096669, 0.108351, 0.103276, 0.10331, 0.10252, 0.109036, 0.118293, 0.119974, 0.118108, 0.122567, 0.132666, 0.128268, 0.120914, 0.110447, 0.112866, 0.123874]"
CNC(=O)C(C)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1,"[-0.174928, -0.369257, 0.553632, -0.574756, -0.208864, -0.337468, 1.061055, -0.581848, -0.554198, -0.108675, -0.0405, -0.125203, 0.121693, -0.074224, -0.086006, 0.659794, -0.541367, -0.535542, -0.063829, 0.095592, 0.119523, 0.100582, 0.316592, 0.11629, 0.132063, 0.122076, 0.139184, 0.134046, 0.137644, 0.430695, 0.136203]"
C=CCS(=O)(=O)N1CCC(C(=O)O)(n2ccnc2)CC1,"[-0.307528, -0.014246, -0.315652, 1.14853, -0.583301, -0.583516, -0.328401, -0.002327, -0.211884, 0.106363, 0.615292, -0.52763, -0.511871, -0.046541, -0.135369, -0.048207, -0.412068, 0.107704, -0.218564, 0.00022, 0.143518, 0.141924, 0.105598, 0.150704, 0.153784, 0.087921, 0.067608, 0.116009, 0.116837, 0.427972, 0.130826, 0.117048, 0.11478, 0.119318, 0.119799, 0.059811, 0.095537]"
s1c(-c2ccncc2)nc(-n2c(=O)[nH]c3c(cccc3)c2=O)c1,"[0.096543, 0.158686, 0.085543, -0.177722, 0.10298, -0.343891, 0.097694, -0.158036, -0.383503, 0.309051, -0.280745, 0.653245, -0.574383, -0.435556, 0.247009, -0.160033, -0.063862, -0.127452, -0.044894, -0.206331, 0.52082, -0.500866, -0.268705, 0.124208, 0.091491, 0.092813, 0.12951, 0.348037, 0.121468, 0.114794, 0.113141, 0.131047, 0.187899]"
Fc1c2c(cc(F)c1)/C(=C/C(=O)N(CC)C)CC2,"[-0.148776, 0.277942, -0.069124, 0.057117, -0.289147, 0.3282, -0.159701, -0.363797, 0.111455, -0.313879, 0.523858, -0.560578, -0.159773, 0.023885, -0.35663, -0.218913, -0.163275, -0.140648, 0.146763, 0.173647, 0.132949, 0.066886, 0.072975, 0.115057, 0.108851, 0.103627, 0.10232, 0.098718, 0.116887, 0.093601, 0.104205, 0.091722, 0.093575]"
CC(C)c1ncc(OCC2CCOC2)c(CO)n1,"[-0.351275, 0.039661, -0.352602, 0.368523, -0.373524, 0.013606, 0.114368, -0.226306, 0.019734, -0.025405, -0.19471, 0.079547, -0.309334, 0.031781, 0.160527, 0.076805, -0.548164, -0.438728, 0.105818, 0.108059, 0.106714, 0.06555, 0.107838, 0.106534, 0.103388, 0.105176, 0.074746, 0.072278, 0.07616, 0.088835, 0.091865, 0.061053, 0.041531, 0.069782, 0.049526, 0.062171, 0.089677, 0.328798]"
s1nnc(C=[N+]([O-])C(C)(C)C)c1C(=O)OCC,"[0.199064, -0.158263, -0.101682, 0.160355, -0.153102, 0.325225, -0.445777, 0.307436, -0.407811, -0.416362, -0.405225, -0.205447, 0.594142, -0.501446, -0.286915, 0.124843, -0.365304, 0.132763, 0.133674, 0.125669, 0.103385, 0.12398, 0.135396, 0.118048, 0.122388, 0.127697, 0.118874, 0.069879, 0.070068, 0.119829, 0.117365, 0.117255]"
O=C(Nc1ccc(Cl)cc1)n1c(O)cc(=O)n1-c1ccccc1,"[-0.5119, 0.625972, -0.439499, 0.238385, -0.173078, -0.144179, 0.139099, -0.147163, -0.140402, -0.162931, -0.201946, 0.446295, -0.457481, -0.513265, 0.521217, -0.521878, -0.127819, 0.171842, -0.182266, -0.081386, -0.118978, -0.082697, -0.163642, 0.309156, 0.124425, 0.128622, 0.130854, 0.138116, 0.440742, 0.202879, 0.112228, 0.105417, 0.102152, 0.107933, 0.125172]"
CN(C)C1COC(C(c2ccccc2)c2ccccc2)OC1,"[-0.231071, -0.174998, -0.231899, 0.030133, 0.018525, -0.333071, 0.333086, -0.13499, 0.099538, -0.152739, -0.107202, -0.120046, -0.105008, -0.148172, 0.084166, -0.160159, -0.103555, -0.119432, -0.100511, -0.142474, -0.305068, 0.013765, 0.107544, 0.082479, 0.097444, 0.107002, 0.098809, 0.081487, 0.050441, 0.060642, 0.085606, 0.02037, 0.096853, 0.105544, 0.107306, 0.104927, 0.103133, 0.094122, 0.113176, 0.106876, 0.106736, 0.10538, 0.108186, 0.060158, 0.086961]"
COc1ccc(Br)cc1C(C#N)N(C)C,"[-0.126128, -0.202164, 0.217589, -0.212254, -0.108957, 0.093378, -0.142264, -0.151819, -0.041068, 0.05102, 0.290159, -0.444526, -0.136741, -0.238003, -0.227247, 0.102667, 0.111298, 0.097574, 0.128678, 0.127389, 0.124733, 0.085576, 0.085337, 0.105462, 0.113688, 0.102191, 0.083105, 0.111326]"
S1C(C(C)(C)C)c2c(=O)[nH]n(C3CCCCC3)c2NC(=O)C1,"[-0.103261, -0.004976, 0.253767, -0.39516, -0.385339, -0.391755, -0.252733, 0.498153, -0.539947, -0.370058, -0.101718, 0.10611, -0.184945, -0.11651, -0.128, -0.119724, -0.172502, 0.255472, -0.411484, 0.612105, -0.545561, -0.306321, 0.085082, 0.106304, 0.093904, 0.114686, 0.117061, 0.100095, 0.113961, 0.102871, 0.118096, 0.111615, 0.302914, 0.054458, 0.085825, 0.079381, 0.074089, 0.067531, 0.071345, 0.06875, 0.07077, 0.07456, 0.083263, 0.085083, 0.307243, 0.150207, 0.165298]"
Cc1ccn2c(NC(=O)c3sccc3C#N)nnc2c1,"[-0.374963, 0.19, -0.210216, 0.021547, -0.084336, 0.376249, -0.430948, 0.544193, -0.465547, -0.16196, 0.153571, -0.149765, -0.132245, 0.051376, 0.288016, -0.42177, -0.292339, -0.32847, 0.271604, -0.247007, 0.127475, 0.125144, 0.12542, 0.133818, 0.113948, 0.303655, 0.167709, 0.155353, 0.15049]"
Cn1ncc2c1NC(=O)CC2c1ccc(-c2ccccc2Cl)o1,"[-0.239158, 0.130529, -0.362852, -0.049382, -0.156064, 0.197015, -0.427669, 0.611109, -0.559232, -0.292058, -0.005454, 0.203598, -0.247353, -0.232266, 0.175371, -0.034351, -0.10646, -0.104466, -0.080152, -0.156236, 0.122622, -0.119134, -0.200634, 0.118135, 0.115344, 0.139939, 0.12368, 0.325442, 0.131433, 0.128798, 0.092333, 0.148139, 0.1489, 0.111967, 0.110294, 0.112402, 0.125869]"
O=C(C1CCCN1C(=O)c1cc2ccoc2s1)N1CCOCC1,"[-0.539291, 0.446008, 0.02557, -0.156841, -0.137702, -0.01477, -0.180099, 0.48014, -0.535134, -0.11519, -0.156706, -0.012284, -0.232391, 0.029001, -0.137346, 0.113167, 0.061725, -0.168551, -0.058717, 0.043295, -0.310899, 0.055906, -0.078943, 0.076187, 0.08736, 0.098279, 0.084599, 0.084102, 0.071551, 0.064737, 0.148304, 0.155653, 0.121607, 0.086122, 0.079097, 0.047093, 0.080124, 0.071284, 0.057348, 0.069887, 0.096719]"
Cc1sc(=O)n(CC(=O)Nc2nnc3ccccn23)c1C,"[-0.335412, -0.034842, -0.072538, 0.419425, -0.498293, -0.122691, -0.146346, 0.57934, -0.529022, -0.472475, 0.312082, -0.29534, -0.319127, 0.265853, -0.185239, -0.054864, -0.15469, 0.061522, -0.059839, 0.142368, -0.385705, 0.128635, 0.123198, 0.121558, 0.136873, 0.11748, 0.344972, 0.14426, 0.120129, 0.131757, 0.118357, 0.133467, 0.136529, 0.128619]"
CNCC(O)c1nc2cc(Br)ccc2o1,"[-0.17989, -0.37379, -0.068551, 0.139757, -0.545513, 0.370214, -0.442628, 0.147755, -0.192751, 0.105462, -0.137688, -0.133949, -0.15946, 0.172903, -0.211246, 0.095166, 0.09796, 0.074688, 0.258382, 0.08808, 0.066682, 0.057341, 0.354552, 0.147468, 0.127226, 0.141829]"
COc1ccc(Oc2nc3ccccc3n(C)c2=O)cc1,"[-0.133691, -0.217322, 0.248789, -0.193447, -0.163914, 0.222369, -0.225762, 0.308211, -0.407245, 0.145769, -0.149328, -0.112705, -0.080535, -0.192631, 0.096911, -0.051637, -0.224049, 0.373649, -0.507257, -0.171822, -0.223083, 0.109967, 0.096185, 0.095581, 0.13115, 0.13167, 0.126576, 0.109222, 0.109356, 0.116908, 0.118453, 0.118841, 0.133966, 0.139088, 0.121765]"
s1nc(SCC(=O)OC)c(C#N)c1SCC(=O)OC=C,"[0.26452, -0.350787, 0.173553, -0.0038, -0.29857, 0.622446, -0.522302, -0.255723, -0.119831, -0.056494, 0.269214, -0.401963, -0.050609, 0.024245, -0.307533, 0.623576, -0.500282, -0.258392, 0.142285, -0.39446, 0.157349, 0.164044, 0.10498, 0.106439, 0.109307, 0.175162, 0.154228, 0.109854, 0.159953, 0.159588]"
CC(Sc1nncn1C)C(=O)N1CCCCCC1c1cccn1C,"[-0.344679, -0.03517, -0.063405, 0.170229, -0.280809, -0.26867, 0.043826, 0.009423, -0.222682, 0.458359, -0.538877, -0.194025, -0.017977, -0.145129, -0.124694, -0.12297, -0.169111, 0.09247, 0.06388, -0.247319, -0.222431, -0.128957, 0.062044, -0.235167, 0.119844, 0.126086, 0.117516, 0.107013, 0.138548, 0.135485, 0.123792, 0.11956, 0.07046, 0.060521, 0.080051, 0.082141, 0.065077, 0.063908, 0.067315, 0.065634, 0.080953, 0.086706, 0.058256, 0.120983, 0.120987, 0.109959, 0.115194, 0.103769, 0.122083]"
O=c1n2n(c(=O)n1C(C)(C)C)Cc1c3c(cccc3C2)ccc1,"[-0.518187, 0.574168, -0.162751, -0.167785, 0.574858, -0.517413, -0.316395, 0.400356, -0.422663, -0.414533, -0.422638, -0.069554, 0.042438, -0.015716, 0.073874, -0.146147, -0.096224, -0.143505, 0.040482, -0.068173, -0.146968, -0.09319, -0.147491, 0.12459, 0.120792, 0.127315, 0.124392, 0.123207, 0.123656, 0.127336, 0.123016, 0.120967, 0.101912, 0.087384, 0.112916, 0.110095, 0.110849, 0.101845, 0.087511, 0.112489, 0.108849, 0.114035]"
S1C(c2ccccc2)=NNC12c1c(cccc1)N(C)C2=O,"[-0.08816, 0.122293, 0.043779, -0.125597, -0.091003, -0.093118, -0.088858, -0.119826, -0.237724, -0.243311, 0.096922, -0.091465, 0.146499, -0.197546, -0.069003, -0.13179, -0.093996, -0.103634, -0.205277, 0.433112, -0.492695, 0.109325, 0.107872, 0.10693, 0.106467, 0.117583, 0.281656, 0.120884, 0.106105, 0.108751, 0.114223, 0.128903, 0.110776, 0.11092]"
S1C(=O)N(c2ccccc2)C(=O)C1N(c1ccccc1)C(=O)C,"[-0.120619, 0.472664, -0.442611, -0.25987, 0.196139, -0.160206, -0.08245, -0.102535, -0.08263, -0.155577, 0.501039, -0.450598, 0.001373, -0.238568, 0.150491, -0.154492, -0.070703, -0.091025, -0.074179, -0.164758, 0.604967, -0.5551, -0.473638, 0.132262, 0.109789, 0.10816, 0.109931, 0.119321, 0.137543, 0.126842, 0.108975, 0.108619, 0.108315, 0.119811, 0.152012, 0.155337, 0.155969]"
Cn1c(Cl)ccc1-c1ccc(Br)n1C,"[-0.219414, 0.013757, 0.137548, -0.108856, -0.271384, -0.226939, 0.049678, 0.058936, -0.225784, -0.251086, 0.09425, -0.101059, 0.011465, -0.218998, 0.120211, 0.111799, 0.113202, 0.146527, 0.136021, 0.136783, 0.145114, 0.120902, 0.113665, 0.113662]"
CCn1c(C=Cc2ccccc2)nnc1SCC(N)=O,"[-0.354185, 0.028838, -0.068093, 0.253799, -0.199904, -0.078838, 0.090227, -0.140228, -0.093017, -0.097072, -0.096836, -0.135357, -0.294645, -0.261541, 0.161866, -0.040956, -0.275965, 0.641401, -0.686159, -0.602337, 0.115119, 0.117081, 0.123185, 0.085361, 0.089586, 0.121615, 0.114528, 0.114064, 0.104868, 0.104987, 0.106513, 0.101947, 0.149326, 0.147592, 0.350757, 0.302471]"
COc1cccc(C(CCC(=O)O)C(C)(C)C(=O)O)c1,"[-0.131016, -0.218185, 0.270225, -0.233013, -0.065402, -0.191595, 0.103639, -0.042226, -0.145082, -0.281925, 0.711315, -0.565645, -0.575536, 0.071003, -0.373806, -0.373253, 0.638732, -0.554178, -0.52307, -0.294032, 0.109865, 0.093914, 0.100781, 0.126843, 0.100092, 0.103153, 0.070737, 0.082829, 0.084484, 0.12915, 0.117351, 0.424616, 0.122039, 0.120245, 0.120381, 0.110009, 0.114024, 0.112861, 0.413914, 0.11576]"
COC(=O)C(C)c1c(C)nn(Cc2cn3ccccc3c2C#N)c1C,"[-0.127308, -0.237653, 0.584657, -0.542944, -0.051818, -0.347522, -0.171826, 0.198286, -0.379469, -0.410488, 0.095563, -0.059929, 0.026934, -0.165471, 0.090365, -0.010362, -0.161228, -0.072979, -0.159483, 0.127072, -0.168467, 0.299605, -0.485095, 0.139151, -0.38793, 0.102806, 0.110219, 0.102513, 0.092983, 0.112645, 0.113853, 0.111649, 0.12183, 0.13147, 0.125765, 0.113969, 0.098395, 0.144716, 0.128218, 0.130734, 0.116225, 0.136398, 0.125724, 0.130034, 0.128194]"
Cc1nn(-c2c(F)cccc2F)c(C(F)(F)F)c1C(=N)N,"[-0.386342, 0.250737, -0.331289, 0.141776, -0.106485, 0.264019, -0.12975, -0.241305, -0.011674, -0.243659, 0.27398, -0.126468, -0.13568, 0.765741, -0.252793, -0.232364, -0.241192, -0.153182, 0.538665, -0.758878, -0.70691, 0.134584, 0.13199, 0.138479, 0.151019, 0.122091, 0.152272, 0.31797, 0.341534, 0.333113]"
Cc1cc(C)nc(-n2nc(C)cc2OC(=O)C2CC2)n1,"[-0.411136, 0.382229, -0.341363, 0.38447, -0.411187, -0.475614, 0.477816, -0.016636, -0.356064, 0.291682, -0.387751, -0.404179, 0.335532, -0.308899, 0.619381, -0.507413, -0.160234, -0.199654, -0.205784, -0.456185, 0.134094, 0.131213, 0.137269, 0.141456, 0.1362, 0.136226, 0.134958, 0.134233, 0.130954, 0.132139, 0.180522, 0.12716, 0.124676, 0.124653, 0.121813, 0.123423]"
CCCn1nc(N)c(I)c1C1CC1,"[-0.322385, -0.102758, -0.041794, 0.094211, -0.450531, 0.352229, -0.662239, -0.257622, -0.040792, 0.103401, -0.048286, -0.218076, -0.214612, 0.104079, 0.099193, 0.102405, 0.08299, 0.074443, 0.078528, 0.097965, 0.308137, 0.328367, 0.090402, 0.107877, 0.114483, 0.115476, 0.10491]"
Nc1nc2c(ncn2CCCOCP(=O)(O)O)c(=O)[nH]1,"[-0.690665, 0.614238, -0.579481, 0.274362, -0.116652, -0.42334, 0.104145, -0.053444, -0.013977, -0.189562, 0.067694, -0.260979, -0.262152, 1.371069, -0.831316, -0.671746, -0.702126, 0.535785, -0.601808, -0.46728, 0.372772, 0.364449, 0.122492, 0.086908, 0.097411, 0.095549, 0.107858, 0.075, 0.060427, 0.140021, 0.120514, 0.429373, 0.464743, 0.359717]"
CC(=O)NC1(C(=O)NCc2cccnc2)CCCc2ccccc21,"[-0.472048, 0.640794, -0.602891, -0.482597, 0.137083, 0.495284, -0.555326, -0.394937, -0.020094, 0.029125, -0.087756, -0.141377, 0.085873, -0.340652, 0.047453, -0.196982, -0.119347, -0.175916, 0.069062, -0.145282, -0.095298, -0.096789, -0.1205, -0.027725, 0.146382, 0.149071, 0.135016, 0.302769, 0.307373, 0.066489, 0.07257, 0.115852, 0.121951, 0.090025, 0.090671, 0.101997, 0.098635, 0.072317, 0.087283, 0.091947, 0.090499, 0.108651, 0.105511, 0.104063, 0.111772]"
N=C(N)c1ccccc1Cn1cnc2cccc(F)c12,"[-0.754439, 0.512537, -0.705069, -0.052689, -0.119868, -0.09839, -0.079648, -0.141316, 0.057587, -0.068829, -0.035929, 0.128188, -0.450574, 0.168642, -0.183358, -0.081353, -0.253236, 0.228384, -0.147538, -0.037666, 0.30677, 0.337345, 0.334582, 0.110956, 0.105967, 0.105222, 0.106968, 0.093165, 0.107733, 0.128849, 0.125893, 0.109957, 0.141156]"
O=C(c1occc1COc1ccccc1)N1CCOC2CCCCC12,"[-0.5448, 0.454406, 0.014631, -0.128959, 0.054886, -0.245076, 0.019224, 0.049147, -0.240058, 0.264479, -0.248391, -0.068575, -0.146187, -0.072697, -0.220217, -0.190105, -0.064659, 0.039612, -0.315416, 0.153823, -0.187622, -0.125322, -0.115539, -0.187625, 0.046122, 0.120874, 0.155943, 0.082553, 0.076049, 0.121022, 0.105657, 0.102486, 0.101783, 0.128473, 0.075832, 0.095359, 0.083422, 0.054507, 0.034997, 0.088913, 0.086404, 0.070711, 0.071923, 0.072931, 0.069779, 0.082533, 0.069482, 0.053284]"
COCCOc1nc(C2CCCO2)nc(N)c1N,"[-0.135059, -0.259675, 0.035245, 0.044625, -0.246045, 0.352102, -0.543908, 0.359753, 0.131669, -0.176633, -0.150002, 0.07212, -0.316104, -0.501707, 0.389325, -0.641216, -0.045696, -0.629826, 0.07762, 0.101292, 0.078716, 0.060754, 0.05329, 0.074069, 0.083409, 0.059249, 0.087908, 0.084555, 0.076088, 0.078353, 0.032182, 0.055931, 0.324947, 0.337254, 0.295872, 0.299542]"
CC(C)(C)OC(=O)Nc1cccc2c1C(C#N)CCC2,"[-0.422429, 0.455265, -0.436167, -0.439849, -0.354602, 0.740185, -0.604367, -0.48468, 0.196298, -0.182209, -0.080433, -0.174771, 0.084019, -0.083117, -0.018113, 0.289794, -0.461272, -0.146309, -0.125253, -0.164835, 0.122656, 0.122712, 0.122963, 0.126372, 0.128399, 0.122489, 0.12721, 0.122992, 0.130881, 0.310673, 0.123011, 0.107961, 0.109311, 0.110592, 0.091133, 0.095269, 0.083257, 0.078497, 0.085285, 0.091185]"
N#CC(C(=O)c1coc(Br)c1)c1nc2ccccc2o1,"[-0.416652, 0.313182, -0.204955, 0.451916, -0.403538, -0.116391, 0.073643, -0.119912, 0.197683, -0.036131, -0.234878, 0.393624, -0.434188, 0.131183, -0.142516, -0.108736, -0.085512, -0.187807, 0.18498, -0.223759, 0.165027, 0.135054, 0.177486, 0.130944, 0.110932, 0.111582, 0.137742]"
Nc1ncn2nc(-c3ccccc3Br)ccc12,"[-0.668088, 0.318986, -0.481808, 0.055444, 0.160218, -0.303949, 0.205215, -0.010412, -0.108206, -0.092881, -0.076262, -0.140559, 0.077867, -0.114493, -0.229363, -0.051634, -0.061853, 0.328167, 0.33178, 0.127693, 0.121158, 0.110724, 0.114937, 0.128398, 0.12815, 0.130773]"
S=c1n2c(=S)[nH]c(-c3ccc(F)cc3)c(C#N)c2n[nH]1,"[-0.462235, 0.331896, -0.138503, 0.388525, -0.369479, -0.320939, 0.24196, -0.023012, -0.082191, -0.215863, 0.316947, -0.155602, -0.209677, -0.076413, -0.157016, 0.296988, -0.424763, 0.276994, -0.274315, -0.163683, 0.329012, 0.124909, 0.151386, 0.149005, 0.126356, 0.339714]"
CC(C(=O)NC1CC1)n1ccc(-c2ccc(F)cc2)c1,"[-0.373463, 0.041094, 0.508303, -0.53952, -0.43114, 0.150426, -0.26315, -0.268653, 0.015941, -0.074294, -0.261803, -0.020968, 0.058922, -0.110362, -0.235827, 0.290887, -0.175816, -0.235216, -0.112989, -0.157075, 0.119655, 0.127697, 0.126657, 0.088504, 0.296915, 0.084983, 0.12181, 0.121157, 0.120907, 0.120067, 0.121856, 0.128751, 0.114248, 0.139116, 0.138775, 0.106315, 0.117287]"
Clc1c(Cc2c(O)n(CC#C)ccc2=O)c(F)ccc1,"[-0.108016, 0.120019, -0.054508, -0.136565, -0.206208, 0.34314, -0.493676, -0.083452, -0.003334, -0.017338, -0.330481, 0.025403, -0.304146, 0.412455, -0.541229, 0.262814, -0.151993, -0.237069, -0.054905, -0.189489, 0.105694, 0.10815, 0.395246, 0.129444, 0.118196, 0.253825, 0.119943, 0.142856, 0.138584, 0.114278, 0.122362]"
NCC(c1ccco1)S(=O)(=O)c1cccs1,"[-0.690932, 0.071821, -0.222374, 0.178304, -0.229377, -0.198396, 0.024801, -0.147953, 1.052092, -0.550959, -0.575007, -0.219695, -0.073225, -0.108899, -0.162807, 0.156934, 0.278659, 0.290611, 0.056687, 0.079744, 0.137268, 0.147366, 0.143488, 0.118317, 0.138124, 0.136838, 0.168572]"
Cc1ccc(F)c(Cn2ccnc2C(C)(C)CN2CCOCC2)c1F,"[-0.355619, 0.028115, -0.101938, -0.245293, 0.267011, -0.148297, -0.167909, -0.022059, -0.033498, -0.140464, -0.056798, -0.432962, 0.219861, 0.152654, -0.374456, -0.38426, -0.090564, -0.177982, -0.081228, 0.047886, -0.310135, 0.04584, -0.066411, 0.209631, -0.127136, 0.120267, 0.124684, 0.120852, 0.120307, 0.142576, 0.094009, 0.095474, 0.120312, 0.114736, 0.105623, 0.113921, 0.106834, 0.114494, 0.118306, 0.101555, 0.061307, 0.055545, 0.066708, 0.084267, 0.050714, 0.059988, 0.075557, 0.046701, 0.065332, 0.065942]"
C[N+](C)=c1ccc2cc3c4c(c2o1)CCCN4CCC3,"[-0.22492, -0.011577, -0.230508, 0.388242, -0.305314, 0.012339, -0.050971, -0.161952, 0.017551, 0.128599, -0.11181, 0.193047, -0.172189, -0.136096, -0.148031, -0.034089, -0.054413, -0.030583, -0.150484, -0.157075, 0.120845, 0.120585, 0.138726, 0.134885, 0.121869, 0.123147, 0.153901, 0.135494, 0.125357, 0.089523, 0.091169, 0.088906, 0.09823, 0.076173, 0.087625, 0.073447, 0.085079, 0.08769, 0.097845, 0.092288, 0.09745]"
O=C(NO)C(C(=O)NCc1ccccc1)CC(C)C,"[-0.543678, 0.515631, -0.253775, -0.393083, -0.22582, 0.550849, -0.574429, -0.417107, -0.014361, 0.070639, -0.150075, -0.090239, -0.103663, -0.091113, -0.146219, -0.156541, 0.118744, -0.366354, -0.364257, 0.298575, 0.373349, 0.110748, 0.309445, 0.068691, 0.075036, 0.112215, 0.106642, 0.107477, 0.10709, 0.112142, 0.083848, 0.09151, 0.057191, 0.10974, 0.101475, 0.099577, 0.103354, 0.103862, 0.102884]"
CCOC(=O)CC(c1cccs1)c1oc(CO)cc(=O)c1O,"[-0.364306, 0.123258, -0.284723, 0.623486, -0.547108, -0.307632, -0.02934, -0.005053, -0.162889, -0.115487, -0.193859, 0.054399, 0.119924, -0.166765, 0.253401, 0.034184, -0.518211, -0.363525, 0.381122, -0.514959, 0.061525, -0.442308, 0.117394, 0.118711, 0.113201, 0.065982, 0.064343, 0.141003, 0.121863, 0.10822, 0.124172, 0.12437, 0.15127, 0.102138, 0.079504, 0.375298, 0.166044, 0.391355]"
Cc1cc2c(=O)n(C(C)(C)C(=O)O)cnc2s1,"[-0.363113, 0.106781, -0.203131, -0.140193, 0.488226, -0.51285, -0.177883, 0.194104, -0.404253, -0.409275, 0.616543, -0.545841, -0.525829, 0.220125, -0.415168, 0.170143, 0.01986, 0.129023, 0.137988, 0.129579, 0.145864, 0.13174, 0.128143, 0.131486, 0.147019, 0.135735, 0.135165, 0.422965, 0.107049]"
CCCN1C(=O)c2cc(O)n(Cc3ccccc3)c(=O)c2C1C,"[-0.325144, -0.108358, -0.004145, -0.209279, 0.469273, -0.549398, 0.020952, -0.376204, 0.432253, -0.48081, -0.152796, -0.057752, 0.07888, -0.151898, -0.098652, -0.09991, -0.096392, -0.145573, 0.466185, -0.551905, -0.187121, 0.162363, -0.379998, 0.102175, 0.102889, 0.098497, 0.079814, 0.071619, 0.074081, 0.076833, 0.152032, 0.422305, 0.100687, 0.105271, 0.105724, 0.103902, 0.099705, 0.105005, 0.116517, 0.06766, 0.115003, 0.12717, 0.118539]"
C1CCN2CC34CC(CC5CCCN(C6CCCC3N6)C45)C2C1,"[-0.112201, -0.154831, -0.028668, -0.226801, -0.072649, 0.051114, -0.209099, -0.005046, -0.186329, -0.01634, -0.146561, -0.135099, -0.023577, -0.300918, 0.240289, -0.211551, -0.10457, -0.19, 0.135765, -0.498428, 0.071638, 0.095688, -0.183349, 0.062845, 0.060877, 0.071562, 0.074033, 0.064453, 0.049805, 0.035835, 0.070611, 0.074526, 0.076351, 0.052929, 0.064593, 0.074199, 0.054225, 0.068574, 0.066574, 0.06923, 0.070966, 0.060994, 0.036613, 0.034105, 0.073906, 0.077314, 0.066802, 0.058814, 0.066945, 0.07357, 0.039944, 0.248889, 0.026941, 0.0305, 0.073914, 0.080081]"
CCNCc1c(C)nn(C)c1N(C)c1ccccc1,"[-0.353322, 0.063962, -0.441599, 0.017511, -0.189549, 0.198913, -0.375463, -0.411332, 0.137378, -0.23733, 0.121662, -0.1557, -0.220844, 0.19096, -0.191015, -0.078007, -0.140361, -0.075331, -0.207023, 0.091363, 0.107417, 0.10596, 0.023701, 0.060318, 0.233863, 0.06521, 0.069498, 0.130305, 0.124029, 0.120989, 0.12846, 0.120266, 0.109345, 0.108282, 0.098576, 0.116077, 0.113496, 0.104639, 0.100698, 0.101081, 0.11292]"
Cn1c(Cl)cnc1CNc1c(F)cc(F)cc1Br,"[-0.218275, -0.055693, 0.101577, -0.078641, -0.110997, -0.419997, 0.229415, -0.063687, -0.407771, 0.037027, 0.267427, -0.130661, -0.358926, 0.340009, -0.151846, -0.291774, 0.073899, -0.069126, 0.112036, 0.124066, 0.134575, 0.137409, 0.111885, 0.096336, 0.254562, 0.178882, 0.158292]"
Cc1csc2sc(C(=O)N3CCOCC3)c(C)c12,"[-0.355948, 0.135813, -0.274924, 0.081944, -0.093, 0.080895, -0.182727, 0.49193, -0.564896, -0.158695, -0.070174, 0.049158, -0.30766, 0.043812, -0.060295, 0.106205, -0.352793, -0.076021, 0.120196, 0.122804, 0.117872, 0.158064, 0.088654, 0.076867, 0.053381, 0.078813, 0.056604, 0.078632, 0.080433, 0.105031, 0.128021, 0.122202, 0.119802]"
CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,"[-0.21315, -0.216817, -0.205255, 1.184069, -0.537816, -0.554481, -0.348391, 0.062042, 0.38143, -0.133759, -0.142981, -0.117904, 0.17268, -0.146304, -0.079372, -0.092256, -0.086651, -0.158912, 0.100363, 0.123981, 0.118547, 0.106673, 0.122483, 0.099723, 0.117186, 0.108291, 0.106241, 0.107406, 0.122936]"
COC(=O)C1CN(C)CCC1(C)OC(=O)Oc1ccccc1,"[-0.127377, -0.238779, 0.598459, -0.539597, -0.217573, -0.033337, -0.164435, -0.232149, -0.007345, -0.245713, 0.377361, -0.448437, -0.365556, 0.782899, -0.57409, -0.331054, 0.268341, -0.195816, -0.074204, -0.113217, -0.076766, -0.199908, 0.105042, 0.110835, 0.101214, 0.116777, 0.050536, 0.078674, 0.074632, 0.101051, 0.101758, 0.049657, 0.06178, 0.099086, 0.112471, 0.126229, 0.135433, 0.13925, 0.1341, 0.107847, 0.106263, 0.108669, 0.136991]"
COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=CC1=CCN3C[C@H]2O,"[-0.1293, -0.188352, 0.139843, -0.256202, 0.000143, -0.012372, -0.246645, 0.151843, -0.20225, -0.124845, 0.16839, -0.253083, 0.202661, -0.275175, -0.133073, -0.159242, -0.124353, 0.03742, -0.18099, -0.022856, -0.246061, -0.103675, 0.19964, -0.557978, 0.105966, 0.099009, 0.095943, 0.116903, 0.110197, 0.093951, 0.089907, 0.087576, 0.099816, 0.094094, 0.036664, 0.080561, 0.101502, 0.080034, 0.106598, 0.112201, 0.123883, 0.057322, 0.071944, 0.077751, 0.078125, 0.026122, 0.370443]"
CC1(C)CN(Cc2ccccc2)C(C)(CCN)CO1,"[-0.417908, 0.362878, -0.431201, -0.125799, -0.218076, -0.063576, 0.083339, -0.134692, -0.096033, -0.11359, -0.098099, -0.157726, 0.222074, -0.417827, -0.230482, 0.081244, -0.693433, -0.007224, -0.315916, 0.11716, 0.111982, 0.113294, 0.118915, 0.120447, 0.113767, 0.054108, 0.089037, 0.082367, 0.056245, 0.105231, 0.101502, 0.101063, 0.099697, 0.103401, 0.118319, 0.11669, 0.117832, 0.085053, 0.082037, 0.054084, 0.025228, 0.278781, 0.274094, 0.078683, 0.053029]"
OCc1cc(Br)cnc1Oc1cc(F)cc(F)c1,"[-0.533422, 0.103065, -0.072158, -0.115405, 0.041876, -0.118926, 0.059609, -0.379232, 0.364842, -0.243371, 0.323774, -0.360767, 0.354323, -0.154313, -0.384204, 0.357106, -0.15236, -0.360817, 0.372609, 0.062869, 0.08486, 0.130734, 0.106733, 0.1698, 0.176505, 0.166268]"
N=C1[C@H](c2ccccc2Br)N=CN1C1CC1,"[-0.698305, 0.376748, 0.040485, 0.035279, -0.126365, -0.091277, -0.080775, -0.137893, 0.070719, -0.104307, -0.456687, 0.190311, -0.181044, 0.096396, -0.252499, -0.248684, 0.310815, 0.109901, 0.115893, 0.107732, 0.113925, 0.12214, 0.118716, 0.068119, 0.121122, 0.129757, 0.126589, 0.12319]"
O=C(O)c1cn(-c2ccc(C(=O)Nc3cccnc3)o2)cn1,"[-0.539546, 0.630334, -0.525708, -0.023319, -0.053772, -0.038035, 0.31193, -0.267693, -0.160485, 0.054608, 0.493199, -0.499879, -0.403745, 0.204936, -0.148613, -0.126374, 0.064624, -0.326235, -0.018082, -0.168391, 0.139791, -0.387657, 0.412266, 0.151733, 0.175504, 0.158269, 0.304215, 0.137048, 0.123123, 0.083586, 0.10062, 0.14175]"
CCCCCCNC(=N)N=C(N)NCc1ccc(Cl)c(Cl)c1,"[-0.324481, -0.076607, -0.123919, -0.112669, -0.163727, 0.020822, -0.468843, 0.622888, -0.8283, -0.623114, 0.608112, -0.703488, -0.438908, -0.012188, 0.088287, -0.129367, -0.132189, 0.086755, -0.105848, 0.096541, -0.104744, -0.191638, 0.098247, 0.101922, 0.094055, 0.056869, 0.058919, 0.056067, 0.068684, 0.063048, 0.062057, 0.076478, 0.075768, 0.051944, 0.068448, 0.278099, 0.308216, 0.327287, 0.341097, 0.28581, 0.066943, 0.085816, 0.123969, 0.132459, 0.134423]"
CC(O)(C(=O)O)c1nc2c(ccc3ccccc23)o1,"[-0.392915, 0.187801, -0.530025, 0.603972, -0.522873, -0.530589, 0.305035, -0.401458, 0.070502, 0.182157, -0.185294, -0.126457, 0.057011, -0.139876, -0.09872, -0.091115, -0.127165, 0.022841, -0.212039, 0.134373, 0.139766, 0.140168, 0.386869, 0.434297, 0.139986, 0.116584, 0.111225, 0.104153, 0.108537, 0.113246]"
Clc1ncnc2cc(I)sc12,"[-0.080478, 0.305972, -0.399827, 0.269317, -0.391444, 0.271223, -0.211975, -0.005603, 0.029137, 0.103959, -0.14857, 0.092156, 0.166134]"
COc1cc(OC)cc(N2CCC(N(C)CC(F)F)C2=O)c1,"[-0.129987, -0.21207, 0.312349, -0.408748, 0.312425, -0.207354, -0.130905, -0.361219, 0.241328, -0.154083, -0.0146, -0.198544, 0.0079, -0.15389, -0.235471, -0.172296, 0.434899, -0.22539, -0.233367, 0.473285, -0.507436, -0.373991, 0.109823, 0.097185, 0.098263, 0.12388, 0.097947, 0.097162, 0.109321, 0.147798, 0.073809, 0.085083, 0.091198, 0.099153, 0.060687, 0.106126, 0.099832, 0.082036, 0.096479, 0.10377, 0.027324, 0.130285]"
O=C1CC=C2C3CC4N(CCC45c4ccccc4N1C25)C/C3=C\CO,"[-0.546385, 0.540497, -0.253008, -0.150315, 0.006171, -0.0324, -0.199876, 0.089202, -0.251283, -0.033616, -0.200497, 0.038962, -0.035101, -0.134682, -0.124236, -0.094771, -0.18563, 0.159382, -0.218427, 0.054288, -0.055564, 0.051444, -0.241815, 0.138201, -0.557255, 0.125408, 0.127893, 0.112939, 0.077311, 0.095301, 0.094752, 0.05672, 0.064972, 0.078199, 0.091073, 0.085494, 0.109298, 0.102207, 0.106926, 0.125443, 0.061996, 0.073921, 0.060299, 0.102612, 0.04574, 0.069765, 0.368446]"
O=c1[nH]c2ccccc2c(-c2ccccc2)c1Sc1ncn[nH]1,"[-0.56902, 0.526305, -0.369107, 0.227334, -0.208403, -0.054059, -0.125086, -0.094997, -0.046859, 0.080184, 0.05193, -0.136729, -0.091016, -0.097046, -0.087445, -0.129219, -0.154108, -0.036435, 0.25904, -0.441291, 0.143047, -0.279726, -0.14873, 0.328465, 0.129151, 0.112812, 0.114164, 0.105602, 0.113918, 0.107918, 0.105332, 0.111074, 0.112857, 0.119955, 0.320188]"
CCCCc1cc(N)cc(S(N)(=O)=O)c1OC,"[-0.329905, -0.072754, -0.126519, -0.161928, 0.041206, -0.254141, 0.304609, -0.677602, -0.225608, -0.181927, 1.256129, -0.791994, -0.595263, -0.592197, 0.15947, -0.241514, -0.13359, 0.096765, 0.099549, 0.097907, 0.064442, 0.064469, 0.064735, 0.071615, 0.084631, 0.088363, 0.12883, 0.32265, 0.332038, 0.118774, 0.352547, 0.349231, 0.097072, 0.103831, 0.08608]"
COc1ccc2nnc(CCCC(=O)NCC3CC4C=CC3C4)n2n1,"[-0.136589, -0.210124, 0.376811, -0.239297, -0.07324, 0.197234, -0.32091, -0.275257, 0.233466, -0.201636, -0.08336, -0.262391, 0.577963, -0.58199, -0.446435, -0.000579, -0.021122, -0.193009, 0.029397, -0.150462, -0.153083, -0.00451, -0.195659, 0.09393, -0.338011, 0.105898, 0.104064, 0.119036, 0.144285, 0.152144, 0.112877, 0.101435, 0.080498, 0.075884, 0.111689, 0.1169, 0.303338, 0.054914, 0.055178, 0.060305, 0.083392, 0.077837, 0.064976, 0.111144, 0.108877, 0.069183, 0.084144, 0.080864]"
COc1cc(C)c(Cl)c(C)c1-c1nnc(CCO)o1,"[-0.126157, -0.1929, 0.251604, -0.304883, 0.152093, -0.372939, -0.008932, -0.112474, 0.123074, -0.37563, -0.18318, 0.362355, -0.298446, -0.326369, 0.388097, -0.253671, 0.138825, -0.566168, -0.234583, 0.112669, 0.099242, 0.098443, 0.130102, 0.12376, 0.12496, 0.128867, 0.125869, 0.125199, 0.129027, 0.130749, 0.12945, 0.048261, 0.04715, 0.386537]"
C#CCN(CCC)S(=O)(=O)c1ccccc1C#N,"[-0.358447, 0.005054, 0.013337, -0.297349, -0.018191, -0.106796, -0.322344, 1.081009, -0.533917, -0.550455, -0.122771, -0.073413, -0.058527, -0.065269, -0.10126, 0.051943, 0.267339, -0.404922, 0.246178, 0.114041, 0.117833, 0.086618, 0.081336, 0.057855, 0.072277, 0.102239, 0.101661, 0.104379, 0.130774, 0.122197, 0.122107, 0.135483]"
Cc1nc(-c2ccc(F)cc2F)[nH]c(=O)c1C(=O)O,"[-0.413735, 0.392605, -0.483119, 0.430206, -0.166528, -0.050982, -0.24717, 0.347999, -0.151213, -0.350974, 0.323594, -0.137144, -0.399298, 0.569172, -0.556243, -0.35119, 0.690836, -0.565997, -0.545314, 0.152925, 0.140144, 0.138713, 0.127412, 0.151291, 0.181262, 0.343111, 0.429637]"
O=c1c2c(oc3c(O)cc(O)c(CC=C(C)C)c13)cc(O)cc2O,"[-0.455854, 0.434129, -0.297731, 0.305615, -0.16821, 0.099401, 0.248845, -0.47514, -0.37805, 0.272021, -0.475721, -0.007596, -0.136379, -0.214862, 0.175899, -0.373378, -0.378481, -0.164966, -0.427412, 0.397251, -0.493382, -0.41737, 0.378745, -0.460127, 0.402106, 0.150426, 0.3973, 0.090633, 0.089259, 0.092475, 0.10877, 0.112368, 0.110573, 0.107912, 0.1096, 0.109777, 0.160069, 0.415431, 0.154663, 0.40139]"
CCOC(=O)c1sc2c(F)c(F)c(F)cc2c1CN,"[-0.363841, 0.121817, -0.284199, 0.590278, -0.503873, -0.185167, 0.080617, -0.110615, 0.166831, -0.108042, 0.067694, -0.099102, 0.203871, -0.125254, -0.25391, 0.050011, 0.034029, 0.03966, -0.687223, 0.117379, 0.118508, 0.116575, 0.069833, 0.070243, 0.153668, 0.073809, 0.081187, 0.283793, 0.281421]"
NC(=O)c1cccnc1NCC1CNCCOC1,"[-0.696433, 0.609525, -0.608964, -0.229017, -0.029956, -0.217382, 0.129374, -0.427268, 0.383859, -0.384374, -0.000991, -0.073639, -0.016357, -0.460913, -0.024098, 0.037426, -0.309959, 0.041694, 0.34585, 0.368223, 0.116137, 0.125607, 0.087145, 0.281225, 0.065828, 0.083884, 0.060323, 0.072094, 0.058285, 0.247327, 0.072195, 0.061447, 0.051396, 0.064242, 0.068289, 0.047975]"
COc1cc(-c2cc(C#N)on2)ccc1OCc1ccccc1,"[-0.133668, -0.18596, 0.150652, -0.242374, 0.028607, 0.173955, -0.255884, 0.180819, 0.250459, -0.373502, -0.053186, -0.218439, -0.125829, -0.196629, 0.172429, -0.216539, 0.017653, 0.063852, -0.137668, -0.097893, -0.10678, -0.093795, -0.150538, 0.103362, 0.102882, 0.11225, 0.121441, 0.183702, 0.110405, 0.134696, 0.08077, 0.075287, 0.109877, 0.104896, 0.103821, 0.102047, 0.104824]"
COC(=O)c1csc(NC(=O)c2cccc(C#N)c2)c1C,"[-0.130356, -0.231235, 0.580701, -0.539721, -0.130924, -0.196023, 0.101801, 0.088901, -0.390771, 0.524737, -0.501694, -0.031466, -0.092987, -0.078632, -0.09638, 0.052942, 0.276725, -0.434618, -0.117605, 0.032106, -0.348353, 0.108444, 0.1031, 0.103499, 0.162166, 0.314405, 0.122442, 0.123385, 0.127737, 0.141364, 0.124828, 0.123591, 0.107891]"
N#CCC(=O)Nc1cccc(Br)c1F,"[-0.460478, 0.36151, -0.29486, 0.59632, -0.549519, -0.438436, 0.109025, -0.157796, -0.082667, -0.112147, -0.001229, -0.078496, 0.172102, -0.121449, 0.166111, 0.160204, 0.34126, 0.134218, 0.123319, 0.133008]"
O=C(Nc1ccccc1)c1nnc2c(O)c3c(nn12)CCC3,"[-0.503421, 0.503416, -0.401484, 0.255174, -0.208973, -0.083957, -0.128781, -0.079988, -0.203352, 0.056238, -0.237748, -0.25747, 0.11726, 0.229994, -0.426543, -0.121096, 0.223271, -0.28783, 0.144031, -0.187981, -0.100725, -0.139723, 0.296326, 0.125007, 0.106114, 0.102868, 0.106044, 0.129567, 0.415922, 0.108563, 0.110571, 0.079305, 0.079676, 0.090156, 0.089568]"
c1ccc(C(c2ccccc2)N2CC(n3ccnc3)C2)cc1,"[-0.112056, -0.091205, -0.151198, 0.062726, 0.034876, 0.062989, -0.153798, -0.091299, -0.10997, -0.092947, -0.133722, -0.216562, -0.095527, 0.093383, -0.002599, -0.143553, -0.049056, -0.416853, 0.080706, -0.093707, -0.132782, -0.093709, 0.103319, 0.10314, 0.103966, 0.044374, 0.10691, 0.10092, 0.102884, 0.101696, 0.102446, 0.085652, 0.08429, 0.067831, 0.13651, 0.116796, 0.112272, 0.082838, 0.086145, 0.102318, 0.101553]"
Cc1cc(Br)c2oc(C(=O)N(C)c3cnn(C)c3)cc2c1,"[-0.374093, 0.163309, -0.196265, 0.017843, -0.08779, 0.148843, -0.169836, 0.103292, 0.421806, -0.52073, -0.078148, -0.220967, 0.0779, -0.10201, -0.33298, 0.231118, -0.249379, -0.21239, -0.225665, 0.033626, -0.194684, 0.120744, 0.121994, 0.12275, 0.130524, 0.11196, 0.102157, 0.116914, 0.137037, 0.117678, 0.116682, 0.13436, 0.142837, 0.166259, 0.125307]"
O=C1OCC=C1/C=C/[C@H]1[C@@]2(C)[C@@H]([C@@](CO)(C)[C@H](O)CC2)CC[C@]12OC2,"[-0.51761, 0.556673, -0.298344, 0.049613, -0.131161, -0.050777, -0.130266, -0.062156, -0.104087, 0.141836, -0.383688, -0.065618, 0.055087, 0.071075, -0.510768, -0.380601, 0.21399, -0.595346, -0.203882, -0.175706, -0.151312, -0.207375, 0.236114, -0.313601, -0.112526, 0.096853, 0.098206, 0.14589, 0.113629, 0.086557, 0.079342, 0.112099, 0.105269, 0.108158, 0.057122, 0.055271, 0.049282, 0.377464, 0.105922, 0.111647, 0.110475, 0.036715, 0.350655, 0.077775, 0.089073, 0.076453, 0.074752, 0.071984, 0.084981, 0.092127, 0.093667, 0.107324, 0.101742]"
[O-][N+](=O)c1c2oc(=O)cc(C)c2ccc1OC(=O)C,"[-0.37243, 0.611055, -0.347214, -0.157393, 0.253972, -0.245558, 0.616308, -0.507388, -0.355641, 0.230477, -0.384699, -0.099218, -0.046411, -0.216892, 0.277545, -0.314278, 0.70824, -0.49802, -0.515261, 0.164366, 0.138366, 0.139682, 0.138266, 0.124247, 0.153133, 0.171886, 0.158843, 0.174018]"
Cl[C@H]1C(=O)[C@H](C(=O)N)C[C@@]2(C)[C@@]1(O)CCCC2,"[-0.117673, -0.076123, 0.459813, -0.42682, -0.228612, 0.636095, -0.597299, -0.699856, -0.184594, 0.101927, -0.38571, 0.259794, -0.557689, -0.235914, -0.117774, -0.127143, -0.173445, 0.117253, 0.129713, 0.346513, 0.334334, 0.10065, 0.089089, 0.101986, 0.110529, 0.11903, 0.377861, 0.089312, 0.097307, 0.064668, 0.084315, 0.073958, 0.076719, 0.070544, 0.087242]"
O1CCN(C2=CCC/C2=C\c2nc3c([nH]2)cccc3)CC1,"[-0.309552, 0.049036, -0.068372, -0.187274, 0.092435, -0.197899, -0.113346, -0.165011, 0.104535, -0.308191, 0.378477, -0.479301, 0.138933, 0.145806, -0.368494, -0.20122, -0.112278, -0.121262, -0.16744, -0.073051, 0.046222, 0.050696, 0.074933, 0.064274, 0.081921, 0.115674, 0.081561, 0.082687, 0.09557, 0.095269, 0.120952, 0.327502, 0.121672, 0.10304, 0.102123, 0.120182, 0.066569, 0.090043, 0.073226, 0.049354]"
NCCN1CCCC2(C(=O)O)CN(CCc3ccccc3)CCC12,"[-0.694582, 0.045147, -0.077953, -0.229, -0.033583, -0.147822, -0.154635, -0.041809, 0.647716, -0.534375, -0.556549, -0.073631, -0.199762, -0.030333, -0.203197, 0.112485, -0.160863, -0.09062, -0.120731, -0.095394, -0.159375, -0.022291, -0.217197, 0.101095, 0.280259, 0.282634, 0.056572, 0.058998, 0.061822, 0.061088, 0.05512, 0.073714, 0.077251, 0.066148, 0.081419, 0.084203, 0.416235, 0.083624, 0.055073, 0.066389, 0.064973, 0.088024, 0.085853, 0.105287, 0.099445, 0.102963, 0.101794, 0.105135, 0.043139, 0.072253, 0.091707, 0.084925, 0.031211]"
Cn1nc(C(F)(F)F)c(Cl)c1C(=O)NC1CCCC1,"[-0.255172, 0.249495, -0.264204, -0.12066, 0.778085, -0.234387, -0.254912, -0.253887, 0.02033, -0.025453, -0.087552, 0.518667, -0.550105, -0.435296, 0.188966, -0.177149, -0.11389, -0.114733, -0.181668, 0.136815, 0.133246, 0.133507, 0.268048, 0.058478, 0.079938, 0.080162, 0.065545, 0.066314, 0.066322, 0.064374, 0.081167, 0.079613]"
CCN1CCc2c(sc(-n3cccc3)c2C#N)C1,"[-0.349857, 0.02258, -0.209639, -0.019565, -0.175147, 0.036139, -0.045241, 0.042009, 0.088031, 0.04737, -0.100389, -0.1708, -0.175551, -0.080345, -0.122366, 0.304106, -0.452567, -0.047145, 0.107678, 0.102475, 0.109314, 0.040794, 0.065269, 0.046973, 0.07816, 0.100077, 0.098019, 0.122287, 0.133679, 0.135044, 0.120167, 0.062434, 0.086006]"
Brc1c2oc(-c3ccccc3)cc(=O)c2c(O)c(O)c1O,"[-0.05474, -0.16954, 0.228333, -0.183742, 0.272667, 0.008572, -0.111491, -0.095276, -0.088136, -0.093741, -0.112677, -0.375685, 0.469588, -0.503693, -0.250008, 0.243579, -0.423301, 0.050502, -0.462941, 0.203838, -0.453986, 0.106732, 0.11108, 0.107079, 0.109175, 0.109836, 0.160252, 0.396452, 0.406421, 0.394849]"
Cn1c(C(C)(O)C(F)(F)F)nc2cc(N)ccc12,"[-0.215298, -0.026284, 0.201387, 0.161674, -0.400198, -0.525667, 0.694194, -0.242838, -0.235211, -0.243732, -0.479919, 0.171348, -0.302868, 0.290428, -0.680298, -0.220929, -0.163146, 0.044665, 0.106577, 0.120583, 0.124001, 0.141759, 0.137302, 0.141797, 0.392784, 0.136726, 0.315822, 0.321589, 0.117398, 0.116353]"
NC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1,"[-0.697407, 0.595964, -0.553146, -0.05395, 0.000833, -0.099928, -0.100828, -0.079738, -0.162742, 0.102858, -0.124871, -0.191119, -0.030351, -0.162126, -0.017881, 0.026012, -0.197887, -0.169558, 0.016453, -0.050751, 0.325436, 0.350969, 0.05702, 0.112071, 0.111846, 0.112695, 0.129313, 0.084127, 0.053062, 0.098771, 0.095248, 0.148431, 0.129221, 0.079963, 0.061991]"
Oc1cc2c(c(C(F)(F)F)c1O)CCNCC2c1ccccc1,"[-0.49534, 0.191676, -0.263916, 0.03012, 0.060535, -0.30002, 0.795911, -0.246024, -0.26462, -0.257124, 0.216929, -0.458504, -0.192202, 0.031402, -0.435972, -0.005063, -0.060425, 0.082831, -0.149748, -0.09455, -0.114158, -0.094039, -0.151023, 0.412752, 0.119685, 0.397926, 0.094799, 0.088558, 0.040808, 0.065665, 0.243463, 0.044173, 0.067094, 0.07332, 0.105745, 0.103134, 0.102844, 0.103243, 0.110118]"
c1ccc(COC(N2CCOCC2)N2CCOCC2)cc1,"[-0.1072, -0.09829, -0.137423, 0.074665, 0.032508, -0.335265, 0.332372, -0.265408, -0.067535, 0.047792, -0.311425, 0.049606, -0.057951, -0.274613, -0.059322, 0.042456, -0.308992, 0.051226, -0.0622, -0.155328, -0.096931, 0.100966, 0.103143, 0.110967, 0.061997, 0.050901, 0.015285, 0.066889, 0.088079, 0.049522, 0.06669, 0.074668, 0.050359, 0.069653, 0.065635, 0.060042, 0.080656, 0.074018, 0.044513, 0.051783, 0.069091, 0.080897, 0.064093, 0.105278, 0.102134]"
N#CN(c1nc(C)cc(C)n1)Cc1c(C)cccc1,"[-0.501512, 0.383353, -0.136631, 0.482699, -0.488655, 0.391098, -0.410565, -0.351888, 0.385725, -0.411385, -0.489273, -0.045602, 0.00038, 0.121649, -0.376501, -0.158738, -0.088083, -0.106293, -0.132504, 0.136429, 0.137239, 0.136156, 0.142088, 0.136427, 0.137568, 0.132383, 0.088375, 0.095851, 0.120322, 0.123986, 0.118807, 0.107762, 0.102824, 0.105221, 0.111289]"
CNCc1nc2cc(Br)cc(C(C)=O)c2o1,"[-0.186748, -0.368049, -0.103366, 0.403425, -0.451121, 0.146561, -0.169442, 0.106767, -0.121806, -0.138342, -0.11238, 0.529835, -0.469327, -0.478056, 0.158811, -0.220695, 0.071483, 0.103199, 0.097872, 0.248552, 0.111416, 0.11553, 0.149777, 0.131995, 0.150623, 0.151579, 0.141907]"
CCn1c2ccccc2c2cnc(N=CN(C)C)c(C#N)c12,"[-0.355998, 0.025972, -0.071999, 0.122159, -0.196302, -0.091218, -0.132321, -0.121016, -0.016297, -0.119683, 0.11584, -0.445422, 0.378312, -0.491191, 0.21809, 0.029447, -0.236948, -0.220804, -0.181737, 0.307889, -0.480436, 0.146346, 0.120578, 0.114667, 0.111965, 0.084308, 0.084378, 0.119168, 0.105114, 0.104848, 0.11087, 0.09185, 0.079939, 0.111512, 0.109138, 0.124043, 0.113395, 0.110872, 0.120671]"
CC1(C)CC1(C(=O)N1CC2CNCC2C1)c1ccccc1F,"[-0.37917, 0.225794, -0.375224, -0.316904, -0.060539, 0.463089, -0.551407, -0.173028, -0.040613, -0.017345, -0.022547, -0.445797, -0.017537, -0.032427, -0.040531, -0.042367, -0.117846, -0.12878, -0.07249, -0.231818, 0.253257, -0.136546, 0.114541, 0.115657, 0.1074, 0.111439, 0.11284, 0.107269, 0.127072, 0.12373, 0.066159, 0.071918, 0.057683, 0.058661, 0.073189, 0.238744, 0.056164, 0.072028, 0.061957, 0.057548, 0.064312, 0.108649, 0.10662, 0.107794, 0.139402]"
Clc1c2sc(-c3csc(S(=O)(=O)N)c3)nc2ccc1F,"[-0.065924, -0.008249, -0.062095, 0.026281, 0.178417, 0.033394, -0.17034, 0.20434, -0.215828, 1.249741, -0.599575, -0.573681, -0.802088, -0.109936, -0.37292, 0.177728, -0.119545, -0.208889, 0.245068, -0.139008, 0.17538, 0.359851, 0.363758, 0.148052, 0.1334, 0.152668]"
Nc1c2c(nc3ccn(-c4ccccc4)c(=O)c13)CCCCC2,"[-0.608968, 0.299654, -0.134887, 0.244721, -0.478467, 0.273547, -0.271393, 0.033593, -0.136471, 0.174506, -0.178729, -0.08913, -0.105032, -0.08688, -0.155278, 0.491864, -0.545293, -0.269163, -0.182105, -0.111412, -0.133589, -0.117279, -0.132317, 0.317379, 0.326242, 0.135812, 0.114101, 0.123968, 0.109249, 0.106046, 0.107872, 0.12963, 0.089281, 0.092565, 0.068847, 0.070462, 0.067068, 0.064123, 0.0703, 0.070843, 0.074619, 0.080099]"
Cc1cc(I)c2c(c1O)CNC2=O,"[-0.370988, 0.056675, -0.174641, 0.039643, -0.093053, -0.116555, -0.03715, 0.208594, -0.476147, 0.003589, -0.421842, 0.542556, -0.564315, 0.122481, 0.139063, 0.123009, 0.11974, 0.399017, 0.090647, 0.091165, 0.318511]"
Clc1c(O)c(O)c(O)c(Cl)c1C(=O)c1cc(O)c(O)cc1,"[-0.07556, -0.015047, 0.147192, -0.469714, 0.09479, -0.459452, 0.162076, -0.458517, 0.003252, -0.067497, -0.13639, 0.410546, -0.449666, -0.061703, -0.230962, 0.215625, -0.471512, 0.239641, -0.46669, -0.237748, -0.089433, 0.403775, 0.409215, 0.414418, 0.137488, 0.401262, 0.412622, 0.131748, 0.106241]"
N#Cc1nnn(-c2cccc(F)c2)c1C(F)(F)F,"[-0.375967, 0.274173, 0.094577, -0.19584, -0.074993, 0.127913, 0.152871, -0.182459, -0.028833, -0.213504, 0.327262, -0.152404, -0.280423, -0.122918, 0.755342, -0.219387, -0.228243, -0.233361, 0.136132, 0.123698, 0.148399, 0.167964]"
Cc1nonc1-c1ncc2ccc(Br)n2n1,"[-0.383696, 0.232595, -0.250551, 0.071491, -0.181065, 0.022687, 0.316019, -0.381, 0.107154, 0.0545, -0.199759, -0.180195, 0.080403, -0.043786, 0.159304, -0.271369, 0.142109, 0.139319, 0.137543, 0.120522, 0.150914, 0.156862]"
CCCCCCOc1nccnc1C1=CCCN(C)C1,"[-0.326745, -0.071111, -0.130059, -0.123373, -0.164838, 0.073183, -0.237048, 0.329525, -0.38824, 0.058513, -0.008599, -0.309772, 0.093627, -0.001486, -0.124704, -0.139804, -0.02547, -0.170234, -0.230866, -0.060871, 0.094388, 0.097836, 0.097571, 0.060137, 0.056849, 0.065458, 0.06641, 0.06725, 0.070474, 0.080461, 0.086551, 0.063204, 0.066621, 0.096564, 0.097203, 0.102776, 0.085853, 0.085095, 0.067296, 0.043704, 0.073859, 0.100156, 0.09781, 0.058752, 0.076091]"
Cc1ccc(-c2noc(-c3nnc(SCC(N)=O)n3C)n2)cc1,"[-0.379964, 0.174476, -0.158331, -0.096335, 0.000875, 0.300942, -0.26693, -0.08369, 0.327163, 0.126047, -0.223793, -0.255241, 0.172773, -0.000374, -0.279351, 0.637113, -0.687835, -0.58777, 0.017318, -0.220365, -0.434832, -0.101129, -0.158134, 0.120201, 0.123993, 0.122463, 0.116385, 0.112659, 0.159191, 0.151384, 0.349989, 0.306861, 0.124963, 0.131101, 0.134183, 0.111338, 0.112656]"
S(=O)(=O)(N[O-])N[C@@H]1OC[C@@H](OC(=O)C)C=C1,"[1.190552, -0.657408, -0.622659, -0.298897, -0.620348, -0.62477, 0.332874, -0.318342, 0.001364, 0.17179, -0.318625, 0.690087, -0.571816, -0.500418, -0.177018, -0.182066, 0.237736, 0.307994, 0.054336, 0.079393, 0.067761, 0.05953, 0.156332, 0.157125, 0.148307, 0.113124, 0.124061]"
Cc1c(Cl)c(Cn2cnc(C#N)n2)nc2ccccc12,"[-0.370575, 0.117453, -0.01403, -0.066543, 0.185915, -0.118767, 0.166687, 0.104934, -0.407537, 0.255752, 0.260518, -0.387955, -0.317497, -0.395259, 0.204547, -0.159892, -0.0799, -0.088118, -0.127512, -0.017372, 0.136321, 0.13532, 0.122, 0.124499, 0.128304, 0.151787, 0.124221, 0.111999, 0.112424, 0.108277]"
CN1CCN(C(=Cn2ccccc2=O)OC(=O)c2ccccc2)CC1,"[-0.23441, -0.175823, -0.04601, -0.044677, -0.163556, 0.307548, -0.279294, -0.032308, 0.041488, -0.217426, -0.009423, -0.279752, 0.494907, -0.591277, -0.322003, 0.587744, -0.48026, -0.071176, -0.090131, -0.096218, -0.074312, -0.090416, -0.086123, -0.032561, -0.060946, 0.10068, 0.072767, 0.101108, 0.061124, 0.067161, 0.079891, 0.094058, 0.131842, 0.105368, 0.119259, 0.108262, 0.135329, 0.11589, 0.111305, 0.108616, 0.111575, 0.119183, 0.064526, 0.078372, 0.069866, 0.09023]"
OC1c2ccccc2C2C(c3ccccc31)C2(F)F,"[-0.535345, 0.19427, -0.024203, -0.1392, -0.109225, -0.097405, -0.154866, 0.084743, -0.236474, -0.217394, 0.073564, -0.1487, -0.098894, -0.108096, -0.127228, -0.002721, 0.50981, -0.207762, -0.210538, 0.375017, 0.04546, 0.104068, 0.104606, 0.103316, 0.114581, 0.136845, 0.137826, 0.113862, 0.10441, 0.105458, 0.110215]"
COC(=O)c1cc(C(C)(C)C)sc1NC(=O)C1CC2CCC1O2,"[-0.127903, -0.243701, 0.586003, -0.539059, -0.214485, -0.177986, -0.019089, 0.249206, -0.379922, -0.381967, -0.390107, 0.020575, 0.182783, -0.404062, 0.5628, -0.520654, -0.165939, -0.226096, 0.194136, -0.200524, -0.195846, 0.179682, -0.338984, 0.102713, 0.110591, 0.103392, 0.128686, 0.112339, 0.111442, 0.112853, 0.113035, 0.111053, 0.112782, 0.110653, 0.120035, 0.111554, 0.319796, 0.095999, 0.100331, 0.084707, 0.069015, 0.086629, 0.086562, 0.086785, 0.088842, 0.071345]"
CC(=O)c1cc(CC2CNCCC2CC(=O)NCc2ccco2)no1,"[-0.461735, 0.480086, -0.454557, 0.076434, -0.267614, 0.227269, -0.218912, -0.027448, -0.01787, -0.434656, 0.013868, -0.191372, 0.033551, -0.310773, 0.571433, -0.554611, -0.434177, -0.042742, 0.175007, -0.233003, -0.192397, 0.022395, -0.170454, -0.231462, -0.041405, 0.149536, 0.149011, 0.154137, 0.163127, 0.107266, 0.108121, 0.04787, 0.053523, 0.067997, 0.224364, 0.06441, 0.056387, 0.086681, 0.073991, 0.059785, 0.101471, 0.121788, 0.286775, 0.117381, 0.092036, 0.149829, 0.133828, 0.115829]"
CNc1nc(-c2nnc3sc4c(n23)CCC(C)C4)cs1,"[-0.170661, -0.331675, 0.307034, -0.445719, 0.150297, 0.192115, -0.278463, -0.302638, 0.176228, 0.028748, -0.053246, 0.125746, -0.067161, -0.172172, -0.153668, 0.090135, -0.370854, -0.177821, -0.275082, 0.026704, 0.091354, 0.117349, 0.101541, 0.299331, 0.105255, 0.08975, 0.08167, 0.079177, 0.052105, 0.106661, 0.106497, 0.107163, 0.095488, 0.100015, 0.168797]"
CC(C)(O)c1ccc(CN(Cc2ccco2)Cc2ccco2)o1,"[-0.437301, 0.380653, -0.435519, -0.585121, 0.141895, -0.244176, -0.252568, 0.193724, -0.109962, -0.176898, -0.114504, 0.196635, -0.247642, -0.20479, 0.001939, -0.157915, -0.10672, 0.209939, -0.250953, -0.205665, 0.008431, -0.163211, -0.182134, 0.12067, 0.128153, 0.122143, 0.127542, 0.12091, 0.121702, 0.387865, 0.145405, 0.14833, 0.07526, 0.095783, 0.094012, 0.08664, 0.141465, 0.139326, 0.117283, 0.070091, 0.093049, 0.152389, 0.141355, 0.112491]"
COc1ccc(OC)c(C2(C)CNCC(C)(C)C2)c1,"[-0.129129, -0.225802, 0.237105, -0.207341, -0.213202, 0.175892, -0.190532, -0.135781, -0.018502, 0.15857, -0.384924, -0.029223, -0.427409, -0.034026, 0.21473, -0.384404, -0.39396, -0.214847, -0.27923, 0.10572, 0.093711, 0.094617, 0.126308, 0.114215, 0.094356, 0.094267, 0.105497, 0.108327, 0.107091, 0.101992, 0.054731, 0.047772, 0.242581, 0.065489, 0.03516, 0.097852, 0.102013, 0.104618, 0.105115, 0.106906, 0.104259, 0.083929, 0.078971, 0.106516]"
CN(Cc1ccccc1)CC(C)(C)NC(=O)c1ccon1,"[-0.234524, -0.13436, -0.083382, 0.077185, -0.145064, -0.097148, -0.107043, -0.096335, -0.149738, -0.118557, 0.345278, -0.420098, -0.416075, -0.448071, 0.523204, -0.529875, 0.070328, -0.245709, 0.060131, -0.033708, -0.221032, 0.079721, 0.103017, 0.101478, 0.074817, 0.078363, 0.104362, 0.104279, 0.103607, 0.104097, 0.103592, 0.085253, 0.069551, 0.123906, 0.116458, 0.119535, 0.11875, 0.117675, 0.124351, 0.26708, 0.166674, 0.138024]"
C#CCN1C(=O)C2(CC(=O)Nc3n[nH]cc32)c2cccc(C)c21,"[-0.353083, 0.006223, 0.020909, -0.167738, 0.460052, -0.498469, 0.034072, -0.294277, 0.599543, -0.566245, -0.427025, 0.280446, -0.378807, -0.097524, -0.051108, -0.15184, -0.032674, -0.129444, -0.115801, -0.155522, 0.086172, -0.365663, 0.06856, 0.251032, 0.119869, 0.104446, 0.140174, 0.13865, 0.34846, 0.308514, 0.136857, 0.113493, 0.105542, 0.109398, 0.111898, 0.116668, 0.124241]"
CCCNC(=O)c1sc2c(c1C(=O)Nc1ccccn1)CCCC2,"[-0.324902, -0.104732, 0.035018, -0.404373, 0.530521, -0.579876, -0.134485, 0.069379, -0.002062, 0.010773, -0.139987, 0.561939, -0.510336, -0.426768, 0.396483, -0.22883, -0.022317, -0.17533, 0.110859, -0.425111, -0.152375, -0.119201, -0.119021, -0.150001, 0.09713, 0.099983, 0.101854, 0.076184, 0.07086, 0.079906, 0.062359, 0.286834, 0.312934, 0.135408, 0.113161, 0.118852, 0.089885, 0.081104, 0.090367, 0.07602, 0.07432, 0.077596, 0.075755, 0.089901, 0.09432]"
O=C1CCCc2sc(CC(=O)N3CCOCC3)cc21,"[-0.503989, 0.473198, -0.25513, -0.102499, -0.159906, 0.044406, 0.034333, 0.063086, -0.283462, 0.516665, -0.553057, -0.179013, -0.066473, 0.04536, -0.303842, 0.046591, -0.068194, -0.194482, -0.121976, 0.112529, 0.105588, 0.077129, 0.082296, 0.098329, 0.098474, 0.124321, 0.137122, 0.0797, 0.074023, 0.052132, 0.082576, 0.068532, 0.056923, 0.105856, 0.075416, 0.137438]"
CCOc1ccc2ccccc2c1-c1nnc(CN)o1,"[-0.363359, 0.116329, -0.230002, 0.250967, -0.228786, -0.088991, 0.043353, -0.139704, -0.111731, -0.080968, -0.150238, 0.073434, -0.185663, 0.361664, -0.292974, -0.32494, 0.336428, -0.025617, -0.662078, -0.230677, 0.118229, 0.119493, 0.115408, 0.062657, 0.064321, 0.125517, 0.116932, 0.110025, 0.106453, 0.108322, 0.106949, 0.098839, 0.108837, 0.274832, 0.29674]"
O=C(c1ccc(OCCO)cc1)C1(O)CCCCC1,"[-0.448772, 0.378035, -0.043767, -0.083899, -0.239763, 0.267512, -0.254429, 0.010103, 0.092452, -0.5512, -0.206697, -0.094611, 0.241686, -0.571155, -0.208685, -0.109709, -0.123443, -0.114797, -0.198693, 0.11851, 0.124916, 0.07718, 0.073129, 0.072044, 0.057535, 0.370131, 0.131193, 0.110191, 0.367747, 0.097158, 0.081757, 0.070303, 0.072009, 0.063771, 0.063322, 0.072666, 0.05471, 0.10187, 0.079694]"
O=C1O[C@@H]2[C@@H](C(=C)C)[C@H]1[C@@]1(O)[C@](C)([C@]3(OC3)[C@@H]3O[C@H]13)[C@@H]2O,"[-0.500015, 0.595633, -0.313632, 0.090755, -0.079933, 0.183063, -0.376401, -0.381851, -0.22425, 0.257906, -0.525762, -0.025585, -0.375375, 0.171807, -0.291843, -0.084523, 0.020576, -0.272638, -0.016177, 0.160949, -0.547386, 0.081751, 0.09375, 0.142786, 0.133763, 0.123644, 0.120425, 0.113562, 0.138848, 0.376619, 0.113798, 0.114677, 0.107164, 0.104286, 0.119334, 0.104131, 0.110593, 0.062748, 0.372803]"
Cc1ccc2c(c1C)CCNC2C1CC(=O)N(C(C)C)C1,"[-0.368577, 0.091301, -0.174273, -0.154491, -0.021181, 0.012269, 0.039291, -0.364518, -0.189587, 0.019738, -0.453813, 0.091309, -0.010916, -0.292842, 0.521893, -0.588315, -0.210307, 0.224551, -0.389048, -0.396188, -0.04991, 0.115066, 0.116116, 0.113822, 0.101957, 0.097747, 0.115159, 0.11464, 0.117147, 0.082909, 0.08613, 0.060296, 0.068035, 0.255016, 0.060903, 0.062729, 0.11965, 0.11151, 0.053455, 0.109734, 0.111762, 0.117604, 0.115632, 0.120091, 0.109804, 0.068872, 0.05783]"
CN1CC(C(=O)O)=CC(=C(c2ccccc2)c2ccccc2)C1,"[-0.227201, -0.167979, -0.05051, -0.086224, 0.634504, -0.573193, -0.539811, -0.103781, 0.024448, -0.01934, 0.068617, -0.135654, -0.087506, -0.105314, -0.088452, -0.137061, 0.072533, -0.13701, -0.088392, -0.10534, -0.093323, -0.138032, -0.061044, 0.104052, 0.076888, 0.10324, 0.08507, 0.063478, 0.420022, 0.109356, 0.10864, 0.102863, 0.104408, 0.10256, 0.106429, 0.108226, 0.103267, 0.103186, 0.10536, 0.106257, 0.056723, 0.07504]"
CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1cccnc12,"[-0.436817, 0.452054, -0.437539, -0.422144, -0.353455, 0.667971, -0.602901, -0.250131, 0.000311, -0.177861, -0.015947, -0.17504, -0.006156, 0.525758, -0.53025, -0.416816, 0.149477, -0.152939, -0.136637, 0.045424, -0.335272, 0.119465, 0.12092, 0.12813, 0.125749, 0.121119, 0.127735, 0.122566, 0.119671, 0.120572, 0.121715, 0.058495, 0.077466, 0.097648, 0.10525, 0.102117, 0.097492, 0.068248, 0.0915, 0.345358, 0.128262, 0.121676, 0.087756]"
Cc1nc2ccccc2n1-c1cccc(Cl)c1CO,"[-0.424533, 0.385115, -0.503775, 0.144514, -0.165232, -0.120493, -0.10672, -0.16213, 0.088082, -0.159951, 0.161126, -0.172029, -0.059129, -0.157399, 0.115679, -0.113111, -0.077271, 0.090587, -0.523559, 0.141758, 0.153157, 0.140301, 0.123, 0.102803, 0.104934, 0.114235, 0.129827, 0.120061, 0.130342, 0.08112, 0.056354, 0.362334]"
c1ccc(CCCc2nnnn2Cc2nnnn2-c2ccccc2)cc1,"[-0.113372, -0.090745, -0.157527, 0.099559, -0.171561, -0.108252, -0.205884, 0.267527, -0.334904, -0.076956, -0.156548, 0.046343, -0.110617, 0.231439, -0.30329, -0.069751, -0.136733, 0.042976, 0.13125, -0.152748, -0.060367, -0.081195, -0.066775, -0.156042, -0.150279, -0.07694, 0.10432, 0.103612, 0.109013, 0.090068, 0.092187, 0.063401, 0.091249, 0.127802, 0.108005, 0.114456, 0.147142, 0.127017, 0.114013, 0.113431, 0.116173, 0.128294, 0.107183, 0.104025]"
CC1CN(CC2C(=O)OC3CC4(C)CCCC(C)C4=CC23)CC(C)O1,"[-0.392204, 0.217436, -0.111592, -0.208517, -0.037082, -0.163388, 0.59844, -0.525201, -0.323196, 0.183094, -0.242493, 0.169179, -0.390282, -0.173878, -0.119916, -0.157871, 0.047018, -0.361437, 0.019585, -0.205801, -0.050627, -0.116387, 0.218103, -0.3909, -0.337168, 0.118105, 0.111359, 0.118908, 0.025917, 0.074875, 0.082735, 0.048797, 0.079139, 0.119455, 0.050914, 0.097923, 0.090473, 0.108571, 0.108044, 0.112423, 0.073535, 0.076812, 0.067804, 0.070384, 0.066826, 0.076132, 0.054119, 0.104107, 0.105604, 0.102613, 0.08971, 0.080077, 0.088163, 0.078785, 0.025933, 0.114967, 0.116675, 0.115201]"
S=C(N(c1ccc(C)cc1)CCO)Nc1ccccc1,"[-0.561972, 0.383843, -0.172008, 0.151175, -0.163084, -0.148583, 0.162294, -0.378975, -0.141432, -0.163296, -0.060003, 0.109214, -0.554254, -0.387404, 0.223643, -0.161329, -0.087683, -0.109299, -0.086603, -0.185853, 0.129598, 0.111131, 0.119598, 0.122119, 0.12164, 0.113083, 0.125109, 0.085959, 0.085865, 0.043999, 0.065446, 0.354652, 0.289426, 0.120908, 0.10824, 0.105318, 0.10544, 0.124076]"
O=C1CCN(c2ccc(N(Cc3ccccc3)C(=O)O)cc2F)C1,"[-0.48376, 0.526758, -0.286382, -0.01224, -0.140963, 0.051891, -0.174335, -0.178092, 0.191864, -0.229824, -0.054854, 0.077556, -0.142024, -0.089364, -0.107035, -0.091571, -0.15006, 0.724672, -0.611406, -0.564243, -0.303834, 0.21431, -0.144248, -0.180382, 0.133249, 0.132704, 0.073938, 0.06618, 0.113642, 0.13385, 0.104913, 0.091178, 0.104999, 0.104383, 0.104664, 0.104956, 0.106118, 0.427799, 0.132628, 0.111056, 0.111306]"
Cc1ccc(NC(=O)CSc2cccn2-n2cccc2)cc1,"[-0.377831, 0.147826, -0.138319, -0.163442, 0.208539, -0.452491, 0.584369, -0.588184, -0.284098, -0.054299, 0.024302, -0.199587, -0.179317, -0.089394, 0.079414, 0.11341, -0.111096, -0.196664, -0.190769, -0.12042, -0.17846, -0.148251, 0.117549, 0.12144, 0.118251, 0.107009, 0.119705, 0.32376, 0.118622, 0.154463, 0.137355, 0.130619, 0.133301, 0.108546, 0.131724, 0.130131, 0.129313, 0.124906, 0.108069]"
N#Cc1cccc(NC(=O)c2nc3ccccc3cc2C#N)c1,"[-0.445477, 0.281902, 0.066329, -0.134923, -0.069288, -0.177833, 0.257329, -0.392506, 0.493771, -0.466898, 0.105014, -0.345258, 0.212011, -0.157785, -0.059892, -0.079154, -0.121275, 0.038124, -0.078966, 0.000767, 0.279065, -0.428966, -0.207172, 0.126772, 0.118972, 0.131754, 0.293792, 0.125556, 0.114645, 0.11687, 0.118117, 0.138074, 0.146528]"
CCOC(=O)C(C)c1nc2ccccc2nc1Cl,"[-0.364844, 0.12139, -0.27098, 0.572378, -0.545345, -0.122978, -0.343558, 0.175119, -0.335108, 0.164655, -0.15387, -0.08084, -0.076438, -0.155894, 0.177942, -0.351011, 0.224137, -0.072297, 0.116418, 0.116487, 0.115269, 0.068785, 0.068952, 0.125297, 0.121201, 0.122443, 0.105929, 0.122931, 0.112917, 0.112539, 0.128373]"
CN(CC(=O)NCC1CCCO1)C(=O)c1cc(-c2cccn2C)on1,"[-0.222241, -0.098373, -0.159427, 0.534252, -0.575627, -0.401017, -0.046093, 0.18064, -0.188223, -0.148329, 0.068195, -0.331877, 0.461533, -0.533357, 0.092775, -0.316998, 0.198909, 0.010462, -0.205112, -0.204036, -0.081362, 0.085627, -0.234487, -0.060626, -0.24009, 0.119366, 0.107853, 0.115491, 0.118335, 0.114866, 0.288375, 0.09313, 0.078042, 0.040236, 0.080945, 0.07618, 0.077767, 0.081012, 0.041269, 0.059548, 0.172651, 0.136353, 0.132406, 0.121933, 0.116996, 0.122971, 0.119157]"
Cc1cc(N=C(N)c2ccccc2)nc(C)c1Br,"[-0.373761, 0.186049, -0.29863, 0.400328, -0.534716, 0.454737, -0.656708, -0.013514, -0.121137, -0.096185, -0.092993, -0.087753, -0.105451, -0.447547, 0.293949, -0.401668, -0.089801, -0.113835, 0.124339, 0.124833, 0.126421, 0.136089, 0.327602, 0.339433, 0.110594, 0.106974, 0.102639, 0.10653, 0.110329, 0.124618, 0.12697, 0.131265]"
Brc1cccc(-c2noc3ccoc23)c1,"[-0.129934, 0.12153, -0.135804, -0.063755, -0.115727, 0.075089, 0.085104, -0.248982, -0.048991, 0.142361, -0.269107, 0.063562, -0.117859, 0.026726, -0.170474, 0.125678, 0.115743, 0.115996, 0.17504, 0.125735, 0.128069]"
COC(=O)CC(c1cccs1)c1oc(C)cc(=O)c1O,"[-0.127034, -0.258123, 0.624824, -0.538337, -0.312415, -0.022139, -0.005508, -0.164738, -0.110908, -0.194403, 0.053153, 0.115116, -0.170776, 0.368977, -0.424366, -0.387587, 0.380589, -0.531434, 0.060933, -0.440342, 0.104161, 0.10416, 0.111813, 0.137582, 0.115473, 0.110184, 0.132069, 0.122969, 0.151233, 0.14386, 0.145191, 0.146855, 0.167042, 0.391933]"
Brc1cccc(C2COc3c[nH]nc3N2)c1,"[-0.138617, 0.124536, -0.148697, -0.06357, -0.153469, 0.071916, 0.087246, 0.007773, -0.229829, 0.053417, -0.155903, -0.109595, -0.385179, 0.200042, -0.416913, -0.185298, 0.124761, 0.11014, 0.11334, 0.058535, 0.078853, 0.096381, 0.143136, 0.304904, 0.290627, 0.121463]"
COC(=O)c1cnc2c(OC(F)(F)F)cccn12,"[-0.123797, -0.249884, 0.549827, -0.529397, -0.112087, 0.043241, -0.409496, 0.198519, 0.176339, -0.369842, 0.965169, -0.24389, -0.268695, -0.251466, -0.161109, -0.135295, 0.002687, 0.051684, 0.105492, 0.105761, 0.110818, 0.133983, 0.153254, 0.135724, 0.122461]"
COc1cc(C)c2sc3ccccc3c(=O)c2c1NCCN(C)C,"[-0.133248, -0.193638, 0.176065, -0.277818, 0.147931, -0.36734, -0.045179, -0.054374, 0.046434, -0.135772, -0.072188, -0.103924, -0.080694, -0.07588, 0.42847, -0.447754, -0.125464, 0.102375, -0.405012, -0.015621, -0.054734, -0.144643, -0.222492, -0.228473, 0.097552, 0.111008, 0.10058, 0.124577, 0.116683, 0.125676, 0.123739, 0.118885, 0.111046, 0.11061, 0.113747, 0.255994, 0.044727, 0.072989, 0.056492, 0.064683, 0.093807, 0.098911, 0.071589, 0.071792, 0.102293, 0.095591]"
CC(=O)c1csc(NC(=O)c2cc3ncc(C(C)=O)c(C)n3n2)n1,"[-0.46161, 0.489967, -0.470636, 0.085181, -0.237723, 0.096006, 0.328515, -0.3905, 0.521451, -0.48881, 0.064482, -0.328245, 0.281146, -0.360717, 0.120872, -0.199771, 0.536745, -0.480529, -0.468917, 0.25814, -0.408303, 0.094068, -0.292611, -0.422578, 0.144483, 0.146075, 0.144186, 0.168001, 0.331306, 0.171988, 0.105751, 0.165559, 0.158201, 0.138798, 0.151588, 0.155262, 0.153178]"
[O-][N+]1=C2c3c(cccc3)C(N=O)=C2N(O)C(C)(C)C1(C)C,"[-0.374309, 0.294479, -0.008521, -0.006673, 0.028866, -0.127028, -0.084278, -0.107081, -0.112864, -0.025528, -0.007179, -0.282484, 0.059024, 0.036306, -0.396995, 0.219384, -0.400394, -0.417728, 0.180335, -0.402594, -0.411721, 0.111663, 0.107634, 0.107146, 0.111015, 0.323048, 0.133487, 0.130865, 0.125968, 0.139309, 0.120243, 0.136307, 0.132356, 0.137404, 0.129911, 0.137558, 0.142369, 0.1207]"
BrCc1cc(Nc2nc3[nH]cnc3c(=O)[nH]2)ccc1,"[-0.195557, -0.110103, 0.114166, -0.252821, 0.2479, -0.421044, 0.554824, -0.53918, 0.325909, -0.314089, 0.162083, -0.386586, -0.105768, 0.532034, -0.5475, -0.470586, -0.178132, -0.072439, -0.164889, 0.124411, 0.12344, 0.131116, 0.31371, 0.334479, 0.114015, 0.333446, 0.121363, 0.111495, 0.114303]"
Brc1ccc(-c2occ(Cn3cnc(C=O)c3)n2)cc1,"[-0.127127, 0.122479, -0.135582, -0.089916, -0.010618, 0.348029, -0.161431, -0.050017, 0.125412, -0.065075, 0.01578, 0.104458, -0.390115, 0.044281, 0.295947, -0.421834, -0.121542, -0.456257, -0.078305, -0.135998, 0.131068, 0.12099, 0.14035, 0.115058, 0.118478, 0.127458, 0.035775, 0.148521, 0.119329, 0.130405]"
COC(OC)c1c(I)ccnc1Cl,"[-0.127064, -0.27236, 0.31723, -0.272384, -0.12796, -0.137007, 0.073662, -0.053735, -0.179633, 0.132115, -0.370685, 0.297591, -0.099087, 0.087611, 0.11016, 0.083512, 0.023672, 0.10957, 0.088665, 0.083216, 0.132172, 0.100739]"
COc1cc(C)ccc1OCC(=CC(=O)O)C(C)C,"[-0.12746, -0.192314, 0.152237, -0.295179, 0.160155, -0.368592, -0.185425, -0.192563, 0.132397, -0.224534, 0.004036, 0.145628, -0.365766, 0.694388, -0.573864, -0.56136, 0.061521, -0.351484, -0.361029, 0.095621, 0.097562, 0.108782, 0.121912, 0.11599, 0.114468, 0.116457, 0.109069, 0.129635, 0.079557, 0.08509, 0.139741, 0.414459, 0.072808, 0.108741, 0.102261, 0.113583, 0.113237, 0.102106, 0.10813]"
COc1ccccc1-c1nnc(SCC(=O)NC(F)(F)F)n1N,"[-0.130076, -0.203313, 0.231874, -0.234039, -0.052426, -0.128554, -0.082867, -0.104547, 0.204697, -0.286773, -0.265702, 0.154176, -0.011647, -0.288368, 0.62813, -0.52789, -0.627125, 0.95164, -0.263216, -0.272138, -0.251788, 0.091985, -0.534396, 0.107268, 0.101645, 0.113896, 0.12343, 0.111437, 0.111405, 0.116773, 0.163577, 0.159232, 0.308537, 0.285742, 0.299421]"
CNc1nc2c(=O)[nH]cnc2n1C1OC(CO)C(O)C1O,"[-0.159817, -0.386153, 0.423376, -0.473488, -0.062794, 0.507299, -0.571976, -0.371726, 0.252207, -0.41572, 0.252265, -0.210395, 0.243661, -0.337033, 0.094256, 0.059802, -0.543696, 0.154048, -0.553518, 0.120264, -0.557757, 0.09201, 0.112434, 0.103492, 0.285175, 0.337753, 0.095696, 0.060173, 0.058887, 0.052976, 0.077252, 0.370041, 0.059468, 0.380888, 0.06677, 0.383878]"
S=C(N1C[C@H]2CC[C@@H](C1)CC2)NN=C(c1nnccc1)CC,"[-0.590928, 0.351152, -0.10869, -0.053135, 0.010148, -0.154443, -0.146226, 0.016597, -0.055874, -0.15649, -0.153334, -0.213402, -0.182558, 0.15072, 0.149477, -0.208925, -0.191556, 0.044003, -0.078049, -0.104911, -0.143817, -0.311011, 0.091565, 0.070095, 0.054375, 0.076231, 0.064893, 0.073405, 0.076515, 0.065025, 0.083613, 0.072276, 0.070831, 0.063726, 0.071973, 0.068076, 0.248321, 0.108499, 0.129326, 0.128778, 0.100449, 0.089032, 0.112069, 0.1002, 0.11198]"
COc1cc(C)c(C(C)(C)CC(=O)O)cc1OC,"[-0.124966, -0.197171, 0.151951, -0.269935, 0.121162, -0.365499, -0.018311, 0.233115, -0.390237, -0.394799, -0.345338, 0.710925, -0.568422, -0.565213, -0.257087, 0.123767, -0.222691, -0.133471, 0.089597, 0.091839, 0.097224, 0.125758, 0.11774, 0.111168, 0.115029, 0.1162, 0.107855, 0.116671, 0.116313, 0.113535, 0.110511, 0.129229, 0.123745, 0.425735, 0.118224, 0.087164, 0.106035, 0.092647]"
O=C(O)c1nsc2c(Br)ccnc12,"[-0.513335, 0.661325, -0.536071, 0.069184, -0.309722, 0.192438, -0.093886, 0.119679, -0.062496, -0.166746, 0.121614, -0.324012, 0.156313, 0.439735, 0.14557, 0.100409]"
CCOC(=O)NC1OC(C(N)=O)C(O)C(O)C1O,"[-0.366141, 0.129347, -0.326906, 0.721803, -0.600061, -0.511282, 0.259851, -0.311587, 0.007957, 0.564532, -0.702844, -0.55608, 0.152114, -0.555509, 0.124716, -0.562041, 0.105715, -0.547748, 0.116069, 0.115948, 0.113872, 0.064829, 0.066573, 0.322005, 0.062256, 0.101933, 0.361401, 0.341221, 0.050075, 0.381562, 0.064866, 0.386235, 0.052161, 0.373154]"
FC(F)(F)C1(c2nc3cc(Cl)c(Cl)cc3[nH]2)C=CCN1,"[-0.236798, 0.711818, -0.23627, -0.231827, 0.008295, 0.320976, -0.47679, 0.151715, -0.207009, 0.078318, -0.120191, 0.08763, -0.116379, -0.225626, 0.164338, -0.342413, -0.199309, -0.081819, 0.019776, -0.446828, 0.154973, 0.160813, 0.337171, 0.144767, 0.138569, 0.070566, 0.096631, 0.274903]"
Oc1cc(O)c2c(c1)OC1(CCNCC1)CC2O,"[-0.517946, 0.36893, -0.444757, 0.350921, -0.512604, -0.29189, 0.28262, -0.417693, -0.276606, 0.320157, -0.240628, 0.024757, -0.479886, 0.032015, -0.252288, -0.310502, 0.263994, -0.55878, 0.42437, 0.155746, 0.384252, 0.155211, 0.093937, 0.095953, 0.066268, 0.053962, 0.244668, 0.064124, 0.064644, 0.094686, 0.099221, 0.108886, 0.117349, 0.036345, 0.400563]"
CCOC(=O)c1cnnn1-c1ccc(C(=O)O)cc1,"[-0.364091, 0.127123, -0.27325, 0.555554, -0.513827, -0.063676, -0.041215, -0.220794, -0.113452, 0.111927, 0.152449, -0.136549, -0.069774, -0.065016, 0.647627, -0.56363, -0.550864, -0.067278, -0.147651, 0.116596, 0.118469, 0.11769, 0.068816, 0.072095, 0.151324, 0.135132, 0.125036, 0.433004, 0.125934, 0.132291]"
Clc1cc2nc(S(=O)(=O)C(F)(F)C(F)(F)F)[nH]c2cc1,"[-0.125198, 0.148587, -0.206967, 0.169379, -0.385983, 0.145418, 0.908512, -0.448487, -0.52109, 0.210229, -0.144594, -0.133202, 0.654151, -0.212728, -0.203617, -0.204219, -0.291286, 0.161124, -0.151035, -0.135999, 0.15414, 0.343988, 0.136259, 0.132621]"
Clc1ccc(C(C2C(=O)CCCC2=O)C2C(=O)CCCC2=O)cc1,"[-0.14754, 0.157324, -0.163387, -0.11893, 0.038591, 0.010023, -0.271426, 0.493756, -0.473632, -0.270826, -0.097365, -0.269495, 0.506441, -0.465286, -0.25866, 0.489929, -0.45061, -0.268626, -0.095085, -0.268752, 0.500537, -0.475119, -0.092453, -0.159599, 0.126676, 0.119059, 0.063737, 0.125428, 0.124148, 0.119916, 0.077534, 0.090875, 0.116792, 0.130317, 0.146421, 0.122021, 0.118074, 0.088291, 0.081995, 0.123217, 0.124615, 0.117606, 0.133466]"
OC(c1ccsc1)(c1ccsc1)[C@@H]1CN2CCC1CC2,"[-0.540829, 0.269476, 0.003146, -0.149205, -0.187699, 0.091107, -0.244662, 0.003955, -0.15347, -0.190867, 0.097477, -0.22676, -0.088844, -0.043343, -0.254335, -0.024481, -0.18373, 0.013934, -0.186004, -0.017406, 0.367858, 0.120927, 0.151011, 0.150515, 0.127218, 0.156036, 0.147145, 0.065319, 0.070356, 0.071032, 0.067759, 0.061548, 0.072185, 0.073664, 0.048999, 0.074659, 0.062945, 0.062913, 0.060453]"
O=C(N1C(C(=O)OCC)CCCC1)C(=O)C(CC)(C)C,"[-0.511134, 0.392561, -0.157314, -0.015786, 0.569156, -0.529357, -0.281696, 0.118457, -0.365382, -0.163669, -0.117925, -0.15239, -0.032929, 0.325956, -0.406259, 0.130794, -0.11996, -0.31878, -0.373667, -0.389075, 0.099698, 0.069129, 0.066537, 0.114342, 0.117561, 0.118346, 0.095857, 0.088151, 0.081735, 0.071488, 0.083948, 0.071077, 0.082373, 0.08923, 0.078655, 0.077383, 0.106546, 0.102447, 0.099544, 0.112537, 0.11396, 0.110465, 0.11661, 0.123601, 0.107177]"
CC1(C)CCN(Cc2ccccc2)CC2(CCNC2)C1,"[-0.385456, 0.233263, -0.387013, -0.205006, -0.020761, -0.193451, -0.074434, 0.085556, -0.139639, -0.097902, -0.112899, -0.097239, -0.159038, -0.086204, 0.11909, -0.208657, 0.019229, -0.446612, -0.042446, -0.233877, 0.104111, 0.106414, 0.100326, 0.102735, 0.103742, 0.106544, 0.075816, 0.082917, 0.063325, 0.056218, 0.055071, 0.078906, 0.10169, 0.102516, 0.100295, 0.100386, 0.104159, 0.067487, 0.043175, 0.078648, 0.073796, 0.050751, 0.063608, 0.232322, 0.059645, 0.070611, 0.068787, 0.079499]"
CC(=O)N(Cc1ccccc1)c1nc2ccccc2[nH]c1=O,"[-0.475126, 0.602289, -0.522009, -0.233899, -0.052115, 0.072997, -0.135826, -0.091518, -0.103459, -0.095319, -0.15423, 0.23098, -0.352618, 0.127732, -0.147105, -0.118906, -0.073112, -0.200128, 0.170911, -0.355988, 0.458951, -0.531391, 0.14602, 0.157583, 0.151965, 0.083786, 0.10495, 0.1051, 0.10409, 0.101543, 0.103944, 0.105634, 0.127163, 0.111322, 0.108705, 0.127231, 0.339852]"
CCCc1oc(-c2ccc(OC)c(OC)c2)cc1C#N,"[-0.326013, -0.064626, -0.211021, 0.241043, -0.173272, 0.184289, 0.013711, -0.14066, -0.216626, 0.142542, -0.185393, -0.133139, 0.161116, -0.194403, -0.129488, -0.237846, -0.26865, -0.09963, 0.311075, -0.466946, 0.100375, 0.103149, 0.102191, 0.070862, 0.071397, 0.114602, 0.106957, 0.113688, 0.124702, 0.097514, 0.110167, 0.097988, 0.095059, 0.094712, 0.091968, 0.134214, 0.164393]"
Cc1sc(C(=O)O)c(N)c1-c1ccc(F)cc1,"[-0.355711, 0.098578, -0.017897, -0.352111, 0.647088, -0.555233, -0.544769, 0.296477, -0.612666, -0.133581, 0.066486, -0.106769, -0.227263, 0.302174, -0.165768, -0.229236, -0.100044, 0.13484, 0.129988, 0.132659, 0.403124, 0.334235, 0.331041, 0.119863, 0.143966, 0.144693, 0.115839]"
CC(=O)OCc1cc2c(=O)n(C)c(=O)n(C)c2n1C1CCO1,"[-0.496842, 0.680401, -0.555552, -0.274936, 0.015151, 0.077826, -0.223022, -0.24413, 0.501066, -0.547217, -0.190062, -0.200601, 0.565847, -0.576335, -0.131021, -0.21302, 0.236583, -0.13304, 0.299265, -0.281994, 0.068462, -0.313316, 0.163037, 0.163046, 0.153026, 0.081473, 0.084652, 0.147952, 0.116751, 0.121874, 0.110633, 0.122109, 0.108017, 0.113074, 0.054256, 0.11956, 0.125423, 0.072464, 0.079142]"
S(=O)(=O)(N)c1sc(N(CC#C)CC#C)nn1,"[1.236584, -0.56578, -0.583888, -0.800192, -0.099071, 0.074798, 0.236105, -0.12428, 0.001307, -0.015208, -0.332831, 0.004458, 0.002129, -0.343162, -0.269975, -0.135461, 0.368081, 0.366621, 0.126759, 0.112876, 0.253656, 0.120882, 0.114627, 0.250964]"
COC(=O)c1ccccc1OC(=O)OCC(C)C,"[-0.126903, -0.246349, 0.577852, -0.49713, -0.173382, -0.068519, -0.113832, -0.046442, -0.199449, 0.284614, -0.331487, 0.778519, -0.583127, -0.310439, 0.042907, 0.095986, -0.363321, -0.364612, 0.112184, 0.102663, 0.106287, 0.114429, 0.113842, 0.112662, 0.142419, 0.074578, 0.075234, 0.059023, 0.105549, 0.105709, 0.104159, 0.103101, 0.106144, 0.10713]"
CC(C)n1cnc2c1C(CO)N(C(=O)OC(C)(C)C)CC2,"[-0.395232, 0.219274, -0.392168, -0.059469, 0.084286, -0.468539, 0.12463, -0.032862, 0.039542, 0.063941, -0.542886, -0.282921, 0.679597, -0.580293, -0.346787, 0.456259, -0.423404, -0.43835, -0.442667, -0.014787, -0.192014, 0.115515, 0.11941, 0.123094, 0.059435, 0.124092, 0.118522, 0.120845, 0.106946, 0.080884, 0.051789, 0.072994, 0.369485, 0.122495, 0.121712, 0.122429, 0.122434, 0.127402, 0.129067, 0.126693, 0.129523, 0.12475, 0.089223, 0.070904, 0.090509, 0.104701]"
C[C@@H]1CCC(C=Nc2cccc(Cl)c2)=C2NC=C(C(=O)O)C(=O)N12,"[-0.399255, 0.188343, -0.185531, -0.128903, -0.156556, 0.111969, -0.347618, 0.238955, -0.208975, -0.054172, -0.197349, 0.173373, -0.145977, -0.253948, 0.266583, -0.290586, 0.165046, -0.336313, 0.671123, -0.559436, -0.585946, 0.515719, -0.50222, -0.200142, 0.123408, 0.125195, 0.115701, 0.058703, 0.101048, 0.086139, 0.091073, 0.085295, 0.055791, 0.117819, 0.108202, 0.128394, 0.139871, 0.32552, 0.128747, 0.43091]"
CC(=O)Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2C(C)(C)C,"[-0.492083, 0.658039, -0.522601, -0.43906, 0.440834, -0.443887, 0.266392, -0.429255, 0.282233, -0.268171, 0.124147, 0.038395, -0.115182, -0.153754, 0.158858, -0.138082, -0.150426, -0.098867, -0.289472, 0.036711, 0.34649, -0.415909, -0.415214, -0.40876, 0.155612, 0.149641, 0.155676, 0.279159, 0.082316, 0.121506, 0.132589, 0.132213, 0.120502, 0.118082, 0.126412, 0.121871, 0.122083, 0.11879, 0.126379, 0.129116, 0.118409, 0.118268]"
CCn1nc2nc(SCC(=O)O)cc(C(F)F)c2c1C,"[-0.356868, -0.001148, 0.150436, -0.424129, 0.29854, -0.394655, 0.228936, -0.041841, -0.330992, 0.712648, -0.517779, -0.560064, -0.217899, 0.020056, 0.420015, -0.219946, -0.214008, -0.176391, 0.14457, -0.39325, 0.124441, 0.114262, 0.121223, 0.084316, 0.103682, 0.156097, 0.151449, 0.428647, 0.138817, 0.040943, 0.136456, 0.136015, 0.137422]"
ClC(F)(F)C(O)(NN=C1CCCC1)C(Cl)(F)F,"[-0.167404, 0.524351, -0.17742, -0.177574, 0.15021, -0.50806, -0.301158, -0.277562, 0.257942, -0.204391, -0.115512, -0.108145, -0.202849, 0.510267, -0.160297, -0.204812, -0.180076, 0.402786, 0.25685, 0.098532, 0.095924, 0.072887, 0.070307, 0.071807, 0.070348, 0.10055, 0.1025]"
Cc1nc(C)c(-c2nc3c(C(C)(C)C)nn(C)c3[nH]2)nc1C,"[-0.395118, 0.223509, -0.389555, 0.261536, -0.396457, 0.050613, 0.262921, -0.388948, -0.008462, 0.098688, 0.234209, -0.376317, -0.377819, -0.377121, -0.361636, 0.070089, -0.238129, 0.167652, -0.344849, -0.366833, 0.220974, -0.392472, 0.128156, 0.130857, 0.127526, 0.128567, 0.122992, 0.129916, 0.10653, 0.107347, 0.106604, 0.108746, 0.109169, 0.109251, 0.109239, 0.110023, 0.112017, 0.120984, 0.11146, 0.124291, 0.337036, 0.126962, 0.128161, 0.12769]"
N[C@H]1C[C@@H]2CCCC[C@H]2C[C@@]1(O)c1ccc(O)c(O)c1,"[-0.708298, 0.139903, -0.202396, 0.003591, -0.156687, -0.123999, -0.119993, -0.155823, 0.020357, -0.237153, 0.272627, -0.612648, -0.000681, -0.145459, -0.234188, 0.184617, -0.508347, 0.203728, -0.48987, -0.23282, 0.277157, 0.289791, 0.034937, 0.07555, 0.071699, 0.048809, 0.066504, 0.063762, 0.063444, 0.062364, 0.061917, 0.063615, 0.065091, 0.066434, 0.049309, 0.084601, 0.082964, 0.383104, 0.109951, 0.136808, 0.424032, 0.402031, 0.119668]"
NC(CCc1ccccc1)c1cnc2ccccc2n1,"[-0.704728, 0.144871, -0.187106, -0.164429, 0.111687, -0.159193, -0.094897, -0.119349, -0.097521, -0.161181, 0.184387, 0.019536, -0.314729, 0.158966, -0.154198, -0.084416, -0.079073, -0.159839, 0.167329, -0.343629, 0.285513, 0.283641, 0.053103, 0.081052, 0.080957, 0.083234, 0.079972, 0.105139, 0.101601, 0.103172, 0.10276, 0.107116, 0.103492, 0.121585, 0.112065, 0.112003, 0.121106]"
CC(Sc1sc(=S)sc1SC(C)C(=O)O)C(=O)O,"[-0.346114, -0.077137, -0.013543, -0.048712, 0.116856, 0.038564, -0.290842, 0.123708, -0.040798, -0.049373, -0.079355, -0.340682, 0.679823, -0.541368, -0.545031, 0.649151, -0.54436, -0.526374, 0.121825, 0.125559, 0.128191, 0.119306, 0.109757, 0.125853, 0.125594, 0.126374, 0.427659, 0.42547]"
COc1cc(C)c(S(=O)(=O)NC2CCCC2)c(C)c1N,"[-0.133309, -0.192046, 0.18222, -0.304495, 0.187922, -0.388613, -0.266523, 1.189811, -0.597385, -0.569686, -0.587986, 0.203049, -0.186258, -0.115292, -0.113935, -0.177136, 0.087757, -0.362793, 0.108633, -0.654445, 0.101996, 0.100514, 0.111435, 0.128066, 0.120262, 0.111884, 0.129879, 0.296399, 0.028072, 0.082316, 0.082907, 0.062447, 0.064207, 0.065497, 0.062823, 0.081168, 0.07667, 0.124996, 0.110005, 0.129025, 0.311323, 0.308623]"
CC(=O)c1sc2nc(C)c(Br)n2c1N,"[-0.456885, 0.517426, -0.522183, -0.338279, 0.034757, 0.239401, -0.454351, 0.209718, -0.378602, -0.004274, -0.037429, -0.123018, 0.420901, -0.618908, 0.144378, 0.143872, 0.144458, 0.14183, 0.127715, 0.12776, 0.34676, 0.334955]"
Cn1c(SCC(=O)C(C)(C)C)nnc1C1COc2ccccc2O1,"[-0.229653, 0.004237, 0.15588, -0.049119, -0.274151, 0.446365, -0.451726, 0.157538, -0.372586, -0.377404, -0.379034, -0.276444, -0.281124, 0.182378, 0.099734, -0.000146, -0.231348, 0.140235, -0.1974, -0.10883, -0.111952, -0.196858, 0.142255, -0.249764, 0.133351, 0.121697, 0.127161, 0.123279, 0.163239, 0.109176, 0.124218, 0.112676, 0.112739, 0.123214, 0.116514, 0.110718, 0.114154, 0.110864, 0.082342, 0.087866, 0.104975, 0.135615, 0.104472, 0.106776, 0.133874]"
O=c1n(C(C2CC2)C)nc(C)nc1Nc1c(C)cc(OC)cc1C,"[-0.547212, 0.346283, 0.016666, 0.147445, -0.060727, -0.231896, -0.230253, -0.383048, -0.336058, 0.396712, -0.421079, -0.472306, 0.29553, -0.337963, 0.053494, 0.111902, -0.36725, -0.297969, 0.274506, -0.214629, -0.131244, -0.319422, 0.125958, -0.362527, 0.068139, 0.085067, 0.108881, 0.110276, 0.112315, 0.109965, 0.112372, 0.124408, 0.119882, 0.136505, 0.136171, 0.13433, 0.302745, 0.121544, 0.125657, 0.121619, 0.133967, 0.108169, 0.096521, 0.096508, 0.123221, 0.117907, 0.120896, 0.118023]"
CC(O)(c1ccccc1)C1(O)CCc2ccccc2C1=O,"[-0.436146, 0.275314, -0.567914, 0.005893, -0.126304, -0.096857, -0.103507, -0.099862, -0.127486, 0.165438, -0.54239, -0.18673, -0.168475, 0.100325, -0.160089, -0.073055, -0.112588, -0.086804, -0.077302, 0.378529, -0.442332, 0.130012, 0.120611, 0.127263, 0.391291, 0.104932, 0.104914, 0.101056, 0.102932, 0.102975, 0.374761, 0.109591, 0.0817, 0.09846, 0.096021, 0.111057, 0.106274, 0.108625, 0.109867]"
CC(=O)NC(c1ccccc1Cl)n1nc2ccccc2n1,"[-0.478575, 0.654433, -0.583418, -0.482183, 0.196034, -0.054162, -0.113202, -0.095938, -0.069962, -0.149707, 0.125172, -0.092577, 0.24454, -0.34449, 0.131192, -0.153173, -0.089443, -0.093614, -0.150024, 0.125585, -0.317541, 0.157918, 0.147275, 0.154848, 0.30079, 0.087527, 0.112513, 0.112281, 0.115798, 0.128403, 0.12556, 0.11068, 0.110603, 0.126859]"
S(=O)(=O)(N[O-])c1ccc(-c2c(-c3ccccc3)noc2C)cc1,"[1.116199, -0.666602, -0.66149, -0.334005, -0.673028, -0.068006, -0.083814, -0.151286, 0.106168, -0.172373, 0.128936, 0.051379, -0.114342, -0.093254, -0.097413, -0.101129, -0.122741, -0.280328, -0.088175, 0.256837, -0.40508, -0.155901, -0.052461, 0.236107, 0.120503, 0.114795, 0.104955, 0.110285, 0.103277, 0.105612, 0.107209, 0.143706, 0.145742, 0.142557, 0.112502, 0.114659]"
Nc1cc(=O)[nH]c(SCc2nc3ccccn3c2Cl)n1,"[-0.6475, 0.509917, -0.507254, 0.586588, -0.59175, -0.418858, 0.380621, -0.092659, -0.165219, 0.140774, -0.489922, 0.298592, -0.186734, -0.075456, -0.157931, 0.007593, -0.019206, 0.026977, -0.036669, -0.533402, 0.346958, 0.347244, 0.166059, 0.333738, 0.147684, 0.127212, 0.142938, 0.118211, 0.130728, 0.110725]"
Cc1ccc(C2(c3ccc(C)o3)C(=O)Nc3ccccc32)o1,"[-0.407393, 0.283778, -0.283018, -0.237301, 0.178096, -0.10967, 0.172428, -0.237906, -0.281388, 0.286947, -0.408154, -0.1928, 0.542043, -0.520428, -0.41362, 0.199228, -0.206761, -0.078978, -0.132976, -0.104793, -0.031229, -0.195263, 0.136576, 0.127387, 0.136519, 0.147792, 0.15314, 0.143936, 0.146176, 0.132376, 0.129008, 0.141679, 0.335644, 0.124124, 0.103199, 0.105839, 0.115763]"
CCCCN(C)C(=O)c1nc2ccccn2c1CN1CC=CC1CO,"[-0.322781, -0.068581, -0.151156, -0.034441, -0.1148, -0.213685, 0.465783, -0.573826, 0.016874, -0.467786, 0.290661, -0.193073, -0.073647, -0.170919, 0.017419, -0.010284, 0.04373, -0.083724, -0.215622, -0.028806, -0.115974, -0.178607, 0.0702, 0.068682, -0.54805, 0.097711, 0.098669, 0.095206, 0.068016, 0.064003, 0.055648, 0.075183, 0.070237, 0.078986, 0.100962, 0.120589, 0.100399, 0.140363, 0.115356, 0.128081, 0.102114, 0.08454, 0.091514, 0.064282, 0.063347, 0.117468, 0.117927, 0.061344, 0.06846, 0.047412, 0.364595]"
CCCn1c(=C(C#N)C#N)sc(=Cc2c(C)nn(C)c2C)c1=O,"[-0.328898, -0.098593, -0.002583, -0.113683, 0.146153, -0.13942, 0.28318, -0.42804, 0.285751, -0.439229, 0.057642, -0.133536, -0.024789, -0.162064, 0.210607, -0.379558, -0.398863, 0.167094, -0.241272, 0.143045, -0.383459, 0.485701, -0.457966, 0.101883, 0.104557, 0.108555, 0.086391, 0.082522, 0.089366, 0.090436, 0.124162, 0.136033, 0.123097, 0.123269, 0.119077, 0.138793, 0.118237, 0.132971, 0.132758, 0.140673]"
O=C1OC2C(=C1C)C(O)C1(O)C(C3(C)C(C4(C)C(C4)CC3)CC1)C2,"[-0.526065, 0.550964, -0.329418, 0.1588, -0.046683, -0.033647, -0.334665, 0.170053, -0.542446, 0.247264, -0.588759, -0.10122, 0.134417, -0.382109, -0.059983, 0.145894, -0.372704, -0.065322, -0.318805, -0.118796, -0.177851, -0.13298, -0.225242, -0.206357, 0.079606, 0.124119, 0.124601, 0.126383, 0.071756, 0.377079, 0.392114, 0.068418, 0.10283, 0.11921, 0.109993, 0.049947, 0.112293, 0.109894, 0.101716, 0.072842, 0.1149, 0.108451, 0.067346, 0.067311, 0.068005, 0.075335, 0.064434, 0.083211, 0.083601, 0.090475, 0.089244, 0.100546]"
[O-][N+](=O)c1cc2c(cc1)OC(C)(C)C=C2/C(N(C)C)=C/[N+]([O-])=O,"[-0.407198, 0.582233, -0.39862, 0.023638, -0.138227, -0.051598, 0.272468, -0.200567, -0.080913, -0.254003, 0.396638, -0.432141, -0.426501, -0.206611, 0.004401, 0.189219, 0.020674, -0.230672, -0.231924, -0.329053, 0.63123, -0.444599, -0.462048, 0.124186, 0.143431, 0.12954, 0.133831, 0.129994, 0.134194, 0.131296, 0.126961, 0.133718, 0.140566, 0.113919, 0.123237, 0.111219, 0.113382, 0.121945, 0.124502, 0.138254]"
OC1CCN(Cc2nc(-c3cccnc3Cl)no2)C2CCCCC12,"[-0.590097, 0.236972, -0.226393, -0.023647, -0.214219, -0.132884, 0.408569, -0.485455, 0.30591, -0.068195, -0.039789, -0.150466, 0.12069, -0.361471, 0.273659, -0.098857, -0.266482, -0.08519, 0.099783, -0.184265, -0.124205, -0.12323, -0.150152, -0.095181, 0.375763, 0.046062, 0.097731, 0.08757, 0.07256, 0.042047, 0.095327, 0.118912, 0.13183, 0.128525, 0.101429, 0.046015, 0.077106, 0.077902, 0.06724, 0.066073, 0.065509, 0.069742, 0.074131, 0.07062, 0.062501]"
CC(C)NC(=O)C1(C#N)SCC(N(C)C)CS1,"[-0.394585, 0.253583, -0.396963, -0.419634, 0.522035, -0.544548, -0.044141, 0.249369, -0.409489, -0.031739, -0.203153, 0.125708, -0.16325, -0.225366, -0.229308, -0.198648, -0.075664, 0.116278, 0.118374, 0.124219, 0.046107, 0.11629, 0.121626, 0.116683, 0.324302, 0.130982, 0.106163, 0.03962, 0.082774, 0.09896, 0.106473, 0.108781, 0.099374, 0.085768, 0.131207, 0.111814]"
CN(C)c1nccc2c(N)ccc(Br)c12,"[-0.216874, -0.133434, -0.216569, 0.309427, -0.386806, 0.075533, -0.199717, 0.010594, 0.262468, -0.661655, -0.222307, -0.123691, 0.05213, -0.157525, -0.075861, 0.078635, 0.101886, 0.104001, 0.101421, 0.090897, 0.099641, 0.087051, 0.113406, 0.330435, 0.326995, 0.129756, 0.120163]"
Cc1cc(Br)cn(CC(C)(C)N)c1=O,"[-0.352931, 0.027016, -0.144018, 0.019554, -0.125975, -0.036237, -0.0416, -0.113552, 0.375478, -0.428828, -0.41086, -0.752524, 0.420572, -0.552624, 0.122334, 0.123396, 0.123189, 0.131039, 0.123957, 0.104219, 0.089304, 0.113881, 0.113022, 0.121636, 0.122693, 0.115995, 0.114921, 0.300309, 0.296635]"
C=CC[C@H](C(=O)N[C@H](C)c1ccccc1)N1CCOCC1,"[-0.346075, -0.016892, -0.170578, -0.006014, 0.520816, -0.576807, -0.443128, 0.171634, -0.389366, 0.042763, -0.140241, -0.090641, -0.10469, -0.092651, -0.140521, -0.219626, -0.063418, 0.045672, -0.306128, 0.039936, -0.079484, 0.137835, 0.130215, 0.083818, 0.106851, 0.10048, 0.040306, 0.296589, 0.043474, 0.121517, 0.120015, 0.116168, 0.109043, 0.10596, 0.106094, 0.107109, 0.104019, 0.056364, 0.076161, 0.07424, 0.053403, 0.067339, 0.045877, 0.085405, 0.077157]"
CC(C)(c1ccccc1)C(N)c1ccc(F)cc1F,"[-0.380418, 0.144001, -0.383531, 0.045972, -0.138786, -0.094785, -0.110801, -0.097388, -0.135111, 0.13901, -0.68429, -0.091211, -0.060633, -0.265164, 0.327418, -0.16457, -0.365501, 0.283274, -0.148508, 0.104171, 0.108586, 0.115244, 0.107312, 0.115688, 0.113865, 0.100836, 0.097474, 0.099782, 0.0997, 0.099593, 0.028064, 0.285288, 0.285571, 0.106923, 0.141376, 0.171547]"
COC(=O)C=C1CC(=O)n2nc(C)c(-c3ccc(OC)cc3)c2N1,"[-0.12306, -0.269116, 0.612203, -0.564411, -0.477487, 0.350304, -0.346287, 0.549763, -0.489335, -0.029265, -0.365671, 0.253006, -0.380286, -0.216451, 0.06903, -0.105586, -0.239771, 0.261999, -0.215173, -0.133693, -0.212237, -0.122586, 0.228138, -0.331977, 0.106266, 0.099623, 0.099701, 0.152529, 0.170419, 0.170027, 0.139982, 0.133051, 0.130728, 0.110114, 0.122392, 0.096794, 0.096887, 0.111281, 0.13038, 0.10851, 0.319263]"
Cn1nc(-c2cccs2)cc1C(=O)Nc1ncc[nH]1,"[-0.248282, 0.204828, -0.312942, 0.149724, -0.028435, -0.151333, -0.111209, -0.193417, 0.070086, -0.279186, -0.037831, 0.515053, -0.525122, -0.434083, 0.469413, -0.502051, -0.046008, -0.082704, -0.317005, 0.134334, 0.12806, 0.128097, 0.128745, 0.126266, 0.152923, 0.153474, 0.331546, 0.119142, 0.124761, 0.333155]"
Cc1nc(C(N)=O)c2c(n1)n(-c1ccc(F)cc1)c(=O)n2C,"[-0.43426, 0.463695, -0.436872, 0.063852, 0.577795, -0.676405, -0.561316, 0.004105, 0.292916, -0.444751, -0.195942, 0.178441, -0.13815, -0.214758, 0.296072, -0.166409, -0.216061, -0.140385, 0.550112, -0.525126, -0.089188, -0.204844, 0.139341, 0.13803, 0.141769, 0.333215, 0.353703, 0.131652, 0.145639, 0.145865, 0.125261, 0.116635, 0.121889, 0.124481]"
NCC(O)CNc1cc(C(F)(F)F)ccc1Cl,"[-0.669658, 0.005493, 0.18607, -0.571279, -0.054725, -0.375884, 0.192339, -0.192611, -0.114192, 0.764389, -0.259068, -0.253131, -0.250335, -0.120714, -0.128219, 0.053977, -0.105392, 0.283694, 0.279142, 0.065669, 0.074444, 0.036119, 0.386803, 0.079772, 0.065623, 0.245279, 0.122873, 0.123307, 0.130216]"
NCc1ccc(N2CC=C(c3ccccc3)CC2)o1,"[-0.68453, -0.002579, 0.143699, -0.246153, -0.355245, 0.302733, -0.203258, 0.001638, -0.196635, 0.049581, 0.067808, -0.149516, -0.09372, -0.112144, -0.093534, -0.146088, -0.183717, -0.007163, -0.221213, 0.281266, 0.280418, 0.081558, 0.081738, 0.142441, 0.147539, 0.084739, 0.066301, 0.114479, 0.103414, 0.103512, 0.101701, 0.103457, 0.106316, 0.095267, 0.09327, 0.083137, 0.059485]"
CC(C)(C)C(=O)NCCNC(=O)c1nc2ccccc2c(=O)[nH]1,"[-0.369238, 0.151878, -0.373311, -0.380385, 0.509185, -0.564168, -0.408336, 0.005412, 0.002557, -0.376975, 0.465027, -0.541478, 0.288685, -0.448447, 0.239632, -0.164751, -0.061845, -0.100453, -0.074372, -0.135752, 0.546963, -0.550398, -0.375441, 0.108321, 0.110575, 0.11124, 0.106935, 0.116664, 0.116606, 0.119505, 0.104742, 0.11055, 0.283881, 0.073465, 0.091577, 0.070874, 0.090512, 0.299672, 0.125503, 0.113429, 0.114336, 0.117184, 0.33044]"
CCc1ccsc1C(=O)NC1CCCc2[nH]c(=O)c(C(N)=O)cc21,"[-0.318365, -0.108747, 0.092619, -0.176877, -0.188625, 0.096053, -0.202578, 0.56325, -0.545041, -0.451818, 0.160682, -0.186799, -0.109619, -0.205206, 0.254725, -0.364472, 0.531009, -0.578254, -0.235906, 0.611783, -0.695102, -0.604666, -0.020419, -0.123186, 0.102017, 0.09667, 0.10219, 0.085557, 0.083993, 0.133446, 0.154143, 0.295231, 0.071198, 0.092849, 0.08391, 0.081655, 0.083507, 0.106777, 0.106638, 0.324213, 0.345946, 0.334011, 0.121607]"
CCCN(C(=O)CC)C1CCc2nc(NC(=O)CC)sc2C1,"[-0.325734, -0.103833, -0.026963, -0.220614, 0.513796, -0.57382, -0.203581, -0.301849, 0.128232, -0.175747, -0.161438, 0.176598, -0.474931, 0.320117, -0.420398, 0.593946, -0.54158, -0.21573, -0.3079, -0.034963, -0.064514, -0.19447, 0.103672, 0.102283, 0.10068, 0.070747, 0.069989, 0.066543, 0.076568, 0.101458, 0.100642, 0.103255, 0.103754, 0.09818, 0.072514, 0.080145, 0.089465, 0.094881, 0.098165, 0.333334, 0.113349, 0.112698, 0.109361, 0.11013, 0.108573, 0.104779, 0.090208]"
Cc1cc(-c2ccncc2)c(C#N)c(S(C)=O)n1,"[-0.413285, 0.358036, -0.230419, 0.103577, 0.09049, -0.17842, 0.104104, -0.342176, 0.10423, -0.181223, -0.047804, 0.28085, -0.416914, 0.105984, 0.579695, -0.454841, -0.589251, -0.368702, 0.139948, 0.136716, 0.140167, 0.142505, 0.132276, 0.09446, 0.089661, 0.127989, 0.168285, 0.152567, 0.171496]"
N#CCc1cnc2scc(-c3ccc(F)cc3)n12,"[-0.462386, 0.350288, -0.196368, 0.085321, -0.083434, -0.42379, 0.215614, 0.077663, -0.280735, 0.142267, 0.01496, -0.094824, -0.22176, 0.308423, -0.159539, -0.220212, -0.094662, -0.081386, 0.135097, 0.134678, 0.130671, 0.180095, 0.123949, 0.148377, 0.147617, 0.124078]"
COC(=O)c1sc(C)c(Br)c1O,"[-0.125627, -0.233082, 0.592471, -0.554377, -0.291071, 0.080894, 0.091561, -0.356201, -0.126482, -0.055158, 0.297567, -0.431431, 0.101441, 0.101496, 0.108487, 0.136539, 0.140415, 0.135118, 0.387438]"
O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)NCc1ccccc1,"[-0.548957, 0.537538, -0.067164, -0.259746, 0.577614, -0.490277, 0.006653, -0.186002, -0.221082, 0.493643, -0.554155, -0.064054, -0.087735, -0.082357, -0.058858, -0.114242, 0.043216, -0.42493, -0.010376, 0.07098, -0.14921, -0.088972, -0.103583, -0.090507, -0.151559, 0.111025, 0.118762, 0.324571, 0.119817, 0.114335, 0.112283, 0.118724, 0.311074, 0.074732, 0.071207, 0.114269, 0.106559, 0.107266, 0.107127, 0.112371]"
Brc1cc2[nH]cc(CC(=O)CNO)c2cc1,"[-0.151619, 0.120171, -0.247478, 0.19073, -0.283062, -0.045009, -0.028713, -0.275764, 0.499903, -0.479819, -0.165525, -0.223572, -0.448202, -0.055285, -0.103374, -0.176806, 0.142514, 0.316556, 0.129711, 0.117398, 0.126359, 0.100149, 0.113401, 0.232205, 0.363234, 0.110438, 0.121459]"
C=CCS(=O)(=O)N1CCC(C(=O)O)(n2cnc3ccccc23)CC1,"[-0.31014, -0.015814, -0.308837, 1.14089, -0.557072, -0.587732, -0.327619, -0.006341, -0.216177, 0.114161, 0.605471, -0.514949, -0.510695, -0.097667, 0.140058, -0.446705, 0.149465, -0.151547, -0.120047, -0.099679, -0.18051, 0.084538, -0.235449, -0.001315, 0.142393, 0.143092, 0.107346, 0.151789, 0.153067, 0.068681, 0.085957, 0.093047, 0.116555, 0.430705, 0.120755, 0.121951, 0.106288, 0.10591, 0.107056, 0.108892, 0.113238, 0.0964, 0.080589]"
Cn1cc(CCN)c2c1C(=O)C1=C(C2=O)S(=O)(=O)C=CN1,"[-0.231292, 0.102594, -0.105839, 0.068567, -0.205313, 0.074228, -0.682453, -0.16587, -0.038314, 0.340126, -0.44698, 0.165272, -0.329041, 0.452359, -0.429758, 1.136856, -0.601625, -0.600081, -0.374803, 0.113296, -0.256846, 0.129681, 0.126545, 0.125993, 0.135369, 0.087319, 0.099223, 0.065044, 0.064792, 0.262383, 0.274197, 0.195039, 0.130876, 0.318455]"
O=C(c1ccc2c(Cl)c3c(nc2c1)CCC3)N1CCCC1,"[-0.557702, 0.473052, -0.009406, -0.114981, -0.114592, -0.032348, 0.085298, -0.089853, -0.042693, 0.264363, -0.429838, 0.213666, -0.179945, -0.198453, -0.10612, -0.150907, -0.179574, -0.022564, -0.136675, -0.135736, -0.008554, 0.119644, 0.104389, 0.129761, 0.101588, 0.101707, 0.075663, 0.075966, 0.09023, 0.090246, 0.058734, 0.074414, 0.081074, 0.076134, 0.079486, 0.073802, 0.062792, 0.077935]"
S(=O)(=O)(OC[C@]12OC(C)(C)O[C@H]1[C@@H]1OC(=S)O[C@@H]1CO2)N,"[1.375224, -0.576687, -0.566165, -0.361875, -0.047684, 0.348424, -0.374157, 0.557321, -0.459263, -0.474888, -0.349075, 0.033975, 0.122019, -0.247049, 0.484753, -0.474738, -0.245491, 0.121861, 0.005681, -0.312422, -0.802651, 0.104859, 0.119668, 0.139184, 0.138755, 0.140308, 0.137931, 0.132023, 0.138081, 0.094212, 0.100178, 0.090328, 0.089528, 0.101727, 0.341455, 0.37465]"
COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N[C@@H](C)C(=O)O,"[-0.129958, -0.251446, 0.618116, -0.534468, -0.179957, -0.189725, 0.547519, -0.581026, -0.405535, -0.027228, 0.062201, -0.669621, 0.528741, -0.569335, -0.426596, 0.064691, -0.377062, 0.648445, -0.553779, -0.538031, 0.113006, 0.106262, 0.106129, 0.152536, 0.139099, 0.2982, 0.079232, 0.094798, 0.076337, 0.294748, 0.299017, 0.311859, 0.083392, 0.123873, 0.127733, 0.124309, 0.433522]"
O=C1c2c(n(C)c(/C=C/CO)c2CO)C(=O)C=C1N1C(C)C1,"[-0.427055, 0.397668, -0.189137, -0.024609, 0.059833, -0.225563, 0.09265, -0.179558, -0.10405, 0.127266, -0.561036, -0.060748, 0.111354, -0.535149, 0.414713, -0.482559, -0.333727, 0.125751, -0.177101, 0.128401, -0.367737, -0.171964, 0.1308, 0.1157, 0.11855, 0.12373, 0.107699, 0.050816, 0.052904, 0.376387, 0.057729, 0.076458, 0.363558, 0.142804, 0.07623, 0.117506, 0.117164, 0.118188, 0.11856, 0.117571]"
Cn1nc2n(c1=O)CCN(S(=O)(=O)C1Cc3ccccc3C1)C2,"[-0.225234, -0.005234, -0.394115, 0.275896, -0.196768, 0.527236, -0.572907, -0.020723, -0.03908, -0.313809, 1.110441, -0.56632, -0.569339, -0.121232, -0.176908, 0.064285, -0.152657, -0.104778, -0.10638, -0.148306, 0.063191, -0.17934, -0.076805, 0.125106, 0.122749, 0.110971, 0.089111, 0.104669, 0.104969, 0.084266, 0.119719, 0.101847, 0.098125, 0.112788, 0.10168, 0.105256, 0.110846, 0.104522, 0.108876, 0.10001, 0.12338]"
OC(c1cc(F)cc(F)c1)C1(c2ccccc2)CC1,"[-0.542443, 0.177238, 0.112568, -0.28854, 0.338011, -0.162903, -0.376836, 0.338954, -0.160703, -0.302058, 0.038934, 0.058434, -0.136104, -0.090786, -0.107944, -0.098295, -0.145492, -0.249448, -0.259841, 0.378032, 0.04341, 0.143007, 0.172288, 0.13661, 0.106582, 0.102352, 0.102251, 0.101123, 0.106889, 0.119436, 0.115421, 0.106191, 0.123661]"
Fc1c(F)c(F)c2c([nH]c(O)c(N=O)c2=O)c1F,"[-0.083652, 0.124681, 0.058675, -0.090733, 0.217116, -0.092009, -0.223314, 0.14801, -0.370583, 0.527946, -0.518478, -0.108954, 0.021979, -0.284291, 0.421919, -0.44393, 0.078717, -0.100337, 0.344568, 0.372669]"
CC1Oc2ccc(-c3coc(N)n3)cc2N(C)C1=O,"[-0.386223, 0.141396, -0.250201, 0.162817, -0.193875, -0.126222, 0.046432, 0.117034, -0.102861, -0.221804, 0.597494, -0.699484, -0.558433, -0.218348, 0.069239, -0.106529, -0.209977, 0.443605, -0.522659, 0.127109, 0.124505, 0.126787, 0.068401, 0.136161, 0.112977, 0.131777, 0.3595, 0.359764, 0.116906, 0.113196, 0.112772, 0.128743]"
CCNCc1c(C)nc2ccc(OC)cc2c1Cl,"[-0.352365, 0.071678, -0.432629, -0.017756, -0.06912, 0.296361, -0.401374, -0.431652, 0.189854, -0.125085, -0.206805, 0.266929, -0.20673, -0.133905, -0.26676, -0.007216, 0.086136, -0.081869, 0.106846, 0.106962, 0.107003, 0.033882, 0.057638, 0.229218, 0.079099, 0.042527, 0.130301, 0.12749, 0.129046, 0.120951, 0.123314, 0.110368, 0.097593, 0.097217, 0.122856]"
COC(=O)C(O)CCNCc1cccc(F)c1O,"[-0.126873, -0.246412, 0.54394, -0.5207, 0.116462, -0.550871, -0.215034, 0.018767, -0.433047, -0.014308, -0.01805, -0.154157, -0.102068, -0.217804, 0.15825, -0.149195, 0.150405, -0.455634, 0.105069, 0.113189, 0.106691, 0.083375, 0.375336, 0.095162, 0.088875, 0.03897, 0.064552, 0.239196, 0.074759, 0.076455, 0.107809, 0.107597, 0.140484, 0.39881]"
CC(=O)NC1Cc2ccccc2C1NC(=O)Nc1cnn(C)c1C,"[-0.481962, 0.639693, -0.614458, -0.478389, 0.130265, -0.225564, 0.071067, -0.151138, -0.097036, -0.109761, -0.130395, -0.012448, 0.086125, -0.496422, 0.66894, -0.56258, -0.434928, 0.067113, -0.118714, -0.351341, 0.165008, -0.249141, 0.045836, -0.367445, 0.143251, 0.149165, 0.152841, 0.305127, 0.058067, 0.101291, 0.105738, 0.110003, 0.102146, 0.105918, 0.112349, 0.081424, 0.299573, 0.302071, 0.131839, 0.113596, 0.136999, 0.11497, 0.123301, 0.126624, 0.131383]"
CCN1CCN(S(=O)(=O)C2CS(=O)(=O)c3ccccc32)CC1,"[-0.352292, 0.016798, -0.239454, -0.037925, -0.032218, -0.309407, 1.104826, -0.580187, -0.572651, -0.148699, -0.319018, 1.130121, -0.611705, -0.618368, -0.147552, -0.067581, -0.08291, -0.054692, -0.120486, 0.073051, -0.045916, -0.058135, 0.104624, 0.104931, 0.112196, 0.041823, 0.063872, 0.062141, 0.081978, 0.078745, 0.089078, 0.152472, 0.183536, 0.166388, 0.128559, 0.127008, 0.118476, 0.122505, 0.075711, 0.100572, 0.094134, 0.065649]"
N=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccccc1,"[-0.735282, 0.454233, -0.442369, 0.342063, -0.418473, 0.175363, 0.180824, -0.156899, -0.036703, -0.15539, 0.093034, -0.356381, -0.211909, 0.112836, -0.144372, -0.079873, -0.090412, -0.09661, -0.053417, -0.016679, -0.115556, -0.084012, -0.093389, -0.090529, -0.115703, 0.309265, 0.307439, 0.113283, 0.110932, 0.11733, 0.084909, 0.118435, 0.116346, 0.108119, 0.109033, 0.10215, 0.112856, 0.105858, 0.10417, 0.105838, 0.109642]"
COc1cc(OC)c(-c2cn[nH]c(=O)c2N)c(OC)c1,"[-0.131036, -0.203469, 0.322556, -0.420385, 0.260838, -0.195722, -0.125916, -0.195365, -0.042907, 0.007633, -0.25554, -0.212281, 0.436475, -0.586217, 0.134684, -0.599769, 0.2627, -0.188727, -0.129838, -0.402491, 0.098965, 0.110047, 0.099508, 0.1256, 0.097631, 0.101669, 0.110987, 0.102529, 0.321567, 0.318022, 0.327207, 0.099551, 0.099984, 0.1113, 0.14021]"
Cc1ccc(C(=O)N2CCCc3c2cccc3S(C)(=O)=O)cc1F,"[-0.359533, 0.044728, -0.127381, -0.141801, -0.007419, 0.489619, -0.524118, -0.184734, -0.01967, -0.137591, -0.18298, 0.046273, 0.142763, -0.142389, -0.088313, -0.105252, -0.163812, 1.144418, -0.525584, -0.596798, -0.594642, -0.252988, 0.241968, -0.150705, 0.125431, 0.122183, 0.123007, 0.116181, 0.117907, 0.071552, 0.070701, 0.098039, 0.087003, 0.109428, 0.092705, 0.134431, 0.118121, 0.121522, 0.175908, 0.186408, 0.1779, 0.147514]"
CCOC(=O)c1cc2c(oc1=O)-c1cc(C)ccc1OC2C,"[-0.363058, 0.124524, -0.298919, 0.592317, -0.532741, -0.263506, -0.002086, -0.142241, 0.275182, -0.224925, 0.579778, -0.51166, -0.127378, -0.148047, 0.131131, -0.370137, -0.105065, -0.21257, 0.255168, -0.264108, 0.242554, -0.409899, 0.115142, 0.11202, 0.11606, 0.065094, 0.070074, 0.12847, 0.122853, 0.118181, 0.120658, 0.116115, 0.112075, 0.133685, 0.063836, 0.125247, 0.128329, 0.127849]"
COc1ccc2c(c1OC)C(=O)OC2Nc1c(C)cccc1O,"[-0.131601, -0.190618, 0.146151, -0.200532, -0.1252, -0.012645, -0.23382, 0.190446, -0.177261, -0.12287, 0.591395, -0.534503, -0.346584, 0.28553, -0.429347, 0.05403, 0.086278, -0.362158, -0.19834, -0.087723, -0.265786, 0.240974, -0.479759, 0.113032, 0.098363, 0.09795, 0.121774, 0.120561, 0.098239, 0.108979, 0.109301, 0.076527, 0.270257, 0.117713, 0.1153, 0.124679, 0.105199, 0.104473, 0.12417, 0.397427]"
NC(CO)(CO)CCc1ccc(CC(=O)O)cc1,"[-0.726177, 0.209672, 0.025429, -0.540268, 0.050077, -0.537039, -0.189415, -0.166197, 0.107791, -0.15188, -0.150235, 0.110424, -0.323631, 0.711595, -0.565788, -0.570609, -0.149068, -0.152142, 0.296501, 0.280305, 0.069755, 0.044722, 0.372172, 0.075455, 0.047579, 0.366981, 0.079925, 0.078963, 0.081439, 0.082351, 0.107476, 0.109036, 0.136048, 0.137402, 0.423014, 0.10837, 0.109967]"
COc1ccc(-n2c(C)nc3c(OC)c(O)ccc3c2=O)cc1,"[-0.133336, -0.214948, 0.265143, -0.231361, -0.125054, 0.148887, -0.215439, 0.421854, -0.434455, -0.44985, 0.131309, 0.069955, -0.169591, -0.12773, 0.235147, -0.475114, -0.245915, -0.078105, -0.1604, 0.495473, -0.540557, -0.139908, -0.203033, 0.097141, 0.098165, 0.111358, 0.124043, 0.127233, 0.146765, 0.141102, 0.140505, 0.09761, 0.093361, 0.09012, 0.402836, 0.133484, 0.114481, 0.128139, 0.130686]"
Cc1ccn2c(NC(=O)C(CC(C)C)N3CCCCC3=O)nnc2c1,"[-0.378838, 0.194069, -0.217513, 0.036331, -0.061698, 0.358528, -0.453237, 0.52536, -0.510096, -0.005836, -0.212414, 0.132818, -0.36445, -0.368732, -0.229772, -0.026933, -0.152713, -0.100867, -0.259005, 0.528173, -0.557131, -0.322969, -0.325119, 0.267732, -0.257376, 0.126372, 0.124682, 0.126473, 0.135926, 0.121148, 0.324725, 0.103862, 0.080935, 0.097839, 0.035572, 0.098783, 0.107333, 0.103071, 0.10441, 0.105616, 0.105847, 0.071129, 0.092321, 0.08797, 0.075214, 0.077077, 0.074867, 0.115185, 0.11738, 0.147948]"
COc1c(Cl)cc(Cl)cc1C(C)NC(=O)CN,"[-0.125138, -0.230167, 0.137977, 0.07542, -0.088729, -0.217574, 0.1705, -0.126855, -0.203125, -0.015181, 0.191089, -0.390723, -0.451198, 0.535372, -0.571825, -0.073099, -0.670644, 0.112584, 0.090834, 0.08995, 0.149161, 0.128271, 0.068038, 0.117656, 0.115705, 0.124412, 0.294727, 0.092764, 0.094146, 0.288623, 0.28703]"
CCCCn1c2c(c(=O)n(C)c1=O)C(=O)C(CC(=O)O)N2,"[-0.337242, -0.070563, -0.155782, -0.0134, -0.185248, 0.372435, -0.408134, 0.531398, -0.526326, -0.200957, -0.203937, 0.583562, -0.552627, 0.418171, -0.487552, 0.086521, -0.328709, 0.706947, -0.552131, -0.536662, -0.398284, 0.106088, 0.097252, 0.105165, 0.069482, 0.069811, 0.085425, 0.077069, 0.105348, 0.081208, 0.123931, 0.113552, 0.120064, 0.093106, 0.14604, 0.147237, 0.424664, 0.293081]"
COC(=O)[C@@H]1C[C@H](C#N)[C@H](c2cccc(F)c2F)N1C,"[-0.128202, -0.226715, 0.555356, -0.541808, -0.004722, -0.18745, -0.035628, 0.290362, -0.462868, 0.078676, -0.052243, -0.12173, -0.082293, -0.205461, 0.185643, -0.139638, 0.121547, -0.127074, -0.170171, -0.226793, 0.108238, 0.105883, 0.114832, 0.088401, 0.107114, 0.111825, 0.118436, 0.065762, 0.098463, 0.114297, 0.142212, 0.111546, 0.084921, 0.109282]"
C1=C(c2cnc3ccccc3c2)CC2CC1N(Cc1ccccc1)C2,"[-0.207381, 0.054444, 0.016284, 0.072165, -0.374747, 0.194798, -0.163364, -0.086796, -0.099773, -0.133404, 0.031544, -0.13601, -0.186819, 0.022161, -0.225294, 0.120746, -0.221235, -0.07808, 0.08988, -0.16257, -0.096794, -0.111946, -0.098495, -0.135664, -0.059984, 0.106775, 0.081904, 0.118104, 0.107803, 0.108639, 0.107715, 0.113995, 0.083767, 0.083944, 0.061093, 0.084409, 0.092237, 0.062542, 0.077704, 0.05101, 0.10377, 0.101147, 0.101014, 0.101107, 0.101041, 0.066619, 0.059999]"
O=C(O)c1nn(-c2ccccc2F)c(=O)n1C1CC1,"[-0.519147, 0.614731, -0.513953, 0.111145, -0.269468, -0.006567, 0.049666, -0.13575, -0.10622, -0.068089, -0.213546, 0.228055, -0.133928, 0.528924, -0.535859, -0.163029, 0.102336, -0.244024, -0.254565, 0.430582, 0.129535, 0.114703, 0.113804, 0.144312, 0.092112, 0.133043, 0.122571, 0.126533, 0.122089]"
COc1cc(C2N(C)c3ccccc3N2C)cc(OC)c1OC,"[-0.129739, -0.20069, 0.180175, -0.297258, 0.063152, 0.16287, -0.175979, -0.214637, 0.097345, -0.186799, -0.122487, -0.125813, -0.187496, 0.097512, -0.174515, -0.219477, -0.279991, 0.179324, -0.196774, -0.13056, 0.002248, -0.217916, -0.142094, 0.101316, 0.088421, 0.096482, 0.126646, 0.056078, 0.08383, 0.103648, 0.1118, 0.11397, 0.099719, 0.101221, 0.11499, 0.105552, 0.112789, 0.085376, 0.130435, 0.098147, 0.100007, 0.088438, 0.096464, 0.10729, 0.096982]"
O(c1c(OC)cc(CN2C(N)=NC(N)=NC2(C)C)cc1OC)C,"[-0.215054, -0.002131, 0.182179, -0.203174, -0.133047, -0.304414, 0.09621, -0.037991, -0.261477, 0.581026, -0.689001, -0.696272, 0.620619, -0.702317, -0.665016, 0.464606, -0.432406, -0.430144, -0.293998, 0.186559, -0.189064, -0.12763, -0.14369, 0.100695, 0.102325, 0.089246, 0.134486, 0.097504, 0.083246, 0.321719, 0.342733, 0.332716, 0.338269, 0.128619, 0.126116, 0.113559, 0.11662, 0.125992, 0.125697, 0.125294, 0.101202, 0.096739, 0.091022, 0.109293, 0.095189, 0.097347]"
Clc1c(C)cc(NC(=O)CSCC#N)c(OC)c1,"[-0.130274, 0.097037, 0.089679, -0.364467, -0.226505, 0.145887, -0.407174, 0.575094, -0.521322, -0.305782, -0.033133, -0.20636, 0.324657, -0.434944, 0.166692, -0.203144, -0.129966, -0.280546, 0.126621, 0.117095, 0.116925, 0.131077, 0.277015, 0.147966, 0.151996, 0.175439, 0.15749, 0.101199, 0.096302, 0.104845, 0.140602]"
s1c(NC=C2[N+](c3ccc(C)cc3)=NOC2=O)nnc1C,"[0.026916, 0.23115, -0.186647, 0.162899, -0.127305, 0.164446, 0.094683, -0.143743, -0.126515, 0.192957, -0.387507, -0.121465, -0.129826, 0.032479, -0.101267, 0.497508, -0.401477, -0.227217, -0.203455, 0.263619, -0.404099, 0.342231, 0.12532, 0.13214, 0.132528, 0.132259, 0.13876, 0.130855, 0.132941, 0.139141, 0.166932, 0.160393, 0.160365]"
C#CCC1CCN(C(=O)OCc2ccccc2)CC1,"[-0.425622, 0.047679, -0.138739, 0.03904, -0.183109, -0.007595, -0.23592, 0.65897, -0.613446, -0.311714, 0.040103, 0.068761, -0.153859, -0.090115, -0.109292, -0.095914, -0.136376, -0.011616, -0.187953, 0.249408, 0.104956, 0.106003, 0.056659, 0.08501, 0.084508, 0.063586, 0.089391, 0.081156, 0.079839, 0.109813, 0.101708, 0.104273, 0.104149, 0.107462, 0.063125, 0.084526, 0.086281, 0.084865]"
Cc1ccccc1NC(=O)C1C(C)Nc2ncnn2C1c1ccccn1,"[-0.370859, 0.064788, -0.156314, -0.115166, -0.097124, -0.184035, 0.178808, -0.413151, 0.552427, -0.515518, -0.216936, 0.208196, -0.405004, -0.446629, 0.416476, -0.544746, 0.156715, -0.358684, 0.012243, 0.042528, 0.205095, -0.170514, -0.029566, -0.147442, 0.098507, -0.346897, 0.119308, 0.129884, 0.11794, 0.107292, 0.103172, 0.107264, 0.12364, 0.295547, 0.097907, 0.05885, 0.127303, 0.123917, 0.127425, 0.30954, 0.116554, 0.074368, 0.130369, 0.111359, 0.117042, 0.084119]"
COC(=O)CCC12CCCCC1(C(=O)OC)CCCC2,"[-0.129129, -0.26535, 0.627545, -0.543941, -0.277358, -0.15321, 0.175301, -0.168235, -0.11451, -0.115627, -0.157408, 0.021989, 0.569466, -0.532786, -0.251054, -0.127008, -0.326678, -0.245067, -0.232686, -0.404466, 0.110887, 0.102715, 0.101237, 0.121905, 0.113632, 0.081231, 0.080992, 0.078274, 0.078384, 0.068246, 0.064148, 0.063907, 0.064256, 0.086265, 0.07261, 0.099229, 0.111726, 0.104504, 0.144296, 0.142833, 0.124804, 0.125569, 0.125486, 0.12565, 0.13175, 0.125677]"
CCC(C)Nc1nnc(-c2scnc2C2CC2)s1,"[-0.322775, -0.133694, 0.210682, -0.397715, -0.395301, 0.30275, -0.335369, -0.193062, 0.123149, -0.131921, 0.053984, 0.018678, -0.332512, 0.196767, -0.058111, -0.219052, -0.218398, -0.04372, 0.100334, 0.105293, 0.104363, 0.07874, 0.079855, 0.052427, 0.120108, 0.11968, 0.112478, 0.308414, 0.141891, 0.097487, 0.115705, 0.112046, 0.11015, 0.116651]"
Cc1ccccc1C(C(C)N)n1cc(Cl)cn1,"[-0.379547, 0.124775, -0.156928, -0.093193, -0.104936, -0.13631, -0.013318, 0.013513, 0.215692, -0.383231, -0.720652, 0.149436, -0.153717, 0.036384, -0.098179, -0.089484, -0.275171, 0.122138, 0.123014, 0.114673, 0.107919, 0.102636, 0.104587, 0.107147, 0.07478, 0.024163, 0.110763, 0.119648, 0.113814, 0.268228, 0.287614, 0.145859, 0.137881]"
Clc1c(C(C)(C)C)ccc(N2C(N)=NC(N)=NC2(C)C)c1,"[-0.101867, 0.118217, -0.007017, 0.248056, -0.391383, -0.387925, -0.386057, -0.118918, -0.176016, 0.202715, -0.320239, 0.596808, -0.679922, -0.690117, 0.618479, -0.695625, -0.658056, 0.48163, -0.431369, -0.430784, -0.233583, 0.103434, 0.112909, 0.108831, 0.108429, 0.110603, 0.115608, 0.109906, 0.098887, 0.11442, 0.114232, 0.127236, 0.35004, 0.331337, 0.332977, 0.334918, 0.130305, 0.115518, 0.126734, 0.122234, 0.126374, 0.112853, 0.135187]"
CCN1CC(C)(C)Oc2cccc(N3CCNCC3)c21,"[-0.351078, 0.009644, -0.146195, -0.136196, 0.361235, -0.422548, -0.428968, -0.281254, 0.197081, -0.24992, -0.087283, -0.2416, 0.120126, -0.162183, -0.055019, -0.005695, -0.435191, -0.011821, -0.059027, -0.040208, 0.099519, 0.109119, 0.106622, 0.048279, 0.065552, 0.098258, 0.081834, 0.119973, 0.125274, 0.123638, 0.125399, 0.124888, 0.120802, 0.12594, 0.103371, 0.106834, 0.069047, 0.054162, 0.069409, 0.054867, 0.228888, 0.059982, 0.068333, 0.075781, 0.06033]"
Cc1cc(C)c2c(CO)c3c(nc2c1)CCN(C)C3,"[-0.368519, 0.174347, -0.22901, 0.12925, -0.37265, -0.086489, 0.004939, 0.086195, -0.530007, -0.048069, 0.244088, -0.423921, 0.21409, -0.2552, -0.219039, -0.023625, -0.172301, -0.229343, -0.059435, 0.117728, 0.117697, 0.119027, 0.113919, 0.111284, 0.120106, 0.122501, 0.05338, 0.073645, 0.360922, 0.121584, 0.101014, 0.100556, 0.048327, 0.074399, 0.102138, 0.075862, 0.100142, 0.051494, 0.078974]"
Cc1nnsc1C(=O)N1CCN2C(=O)CCC12C,"[-0.391144, 0.208515, -0.143161, -0.171371, 0.184461, -0.179606, 0.506383, -0.541894, -0.23525, -0.028498, -0.02072, -0.260646, 0.545553, -0.553082, -0.252285, -0.218799, 0.357669, -0.437985, 0.142403, 0.14601, 0.136907, 0.090811, 0.092518, 0.078359, 0.101872, 0.129242, 0.125901, 0.105748, 0.092322, 0.13786, 0.12062, 0.131288]"
CC(C)Oc1c(O)cccc1I,"[-0.403578, 0.295416, -0.396998, -0.278891, 0.105452, 0.237908, -0.463851, -0.246567, -0.063243, -0.158928, -0.028923, -0.071704, 0.110566, 0.120891, 0.11322, 0.026296, 0.115513, 0.122527, 0.10397, 0.405216, 0.128247, 0.111018, 0.116442]"
Cc1c(CC(C)(C)CN2CCNCC2)c2ccccc2n1C,"[-0.375526, 0.131305, -0.097235, -0.190485, 0.20424, -0.376501, -0.379291, -0.096679, -0.181549, -0.062929, -0.008035, -0.437447, -0.013447, -0.06562, -0.036812, -0.128213, -0.143351, -0.115679, -0.202432, 0.096194, -0.03798, -0.212342, 0.12127, 0.12055, 0.130937, 0.080363, 0.074611, 0.100371, 0.105247, 0.102998, 0.098074, 0.10381, 0.105788, 0.057915, 0.063595, 0.048713, 0.070536, 0.058726, 0.065393, 0.233074, 0.064291, 0.054351, 0.072731, 0.058028, 0.099957, 0.096817, 0.098252, 0.109668, 0.106478, 0.12311, 0.104158]"
[O-][N+](=O)c1cc2c(cc1)OC(C)(C)C=C2C(=NC#N)NC,"[-0.402886, 0.582478, -0.404274, 0.021737, -0.136037, -0.046365, 0.272611, -0.202005, -0.084186, -0.252632, 0.393466, -0.432281, -0.427607, -0.180665, -0.030994, 0.409524, -0.467752, 0.438554, -0.574362, -0.314446, -0.169054, 0.12762, 0.147023, 0.134949, 0.137021, 0.135973, 0.131594, 0.132238, 0.127883, 0.135144, 0.143463, 0.320645, 0.121849, 0.100865, 0.110909]"
CCOC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21,"[-0.363546, 0.124916, -0.278582, 0.593202, -0.544302, -0.155031, -0.154323, -0.018758, 0.003914, -0.033642, 0.368, -0.4892, -0.010322, -0.11433, -0.093386, -0.092059, -0.098117, -0.11408, -0.184134, -0.249646, 0.138134, 0.116542, 0.115294, 0.116372, 0.064562, 0.063479, 0.113033, 0.096089, 0.098022, 0.082754, 0.08992, 0.113911, 0.105603, 0.105254, 0.108051, 0.105756, 0.131203, 0.139446]"
CC1(C)CC(c2nn3c(-c4cccs4)nnc3s2)CCO1,"[-0.434495, 0.38459, -0.421825, -0.261091, -0.001451, 0.162868, -0.237438, 0.054058, 0.212787, -0.060714, -0.126495, -0.111407, -0.184826, 0.086419, -0.27244, -0.287001, 0.163392, 0.044156, -0.19336, 0.078649, -0.331811, 0.114765, 0.12467, 0.122998, 0.124942, 0.11821, 0.119647, 0.108123, 0.094068, 0.096654, 0.133311, 0.13173, 0.155518, 0.094348, 0.083046, 0.042747, 0.072655]"
CCOC(=O)c1cn2ccccc2c1S(=O)(=O)c1ccccc1,"[-0.371966, 0.132022, -0.296136, 0.607262, -0.519843, -0.087274, -0.122191, 0.093954, -0.010975, -0.160038, -0.066038, -0.158846, 0.159089, -0.28302, 1.063615, -0.588786, -0.572391, -0.100592, -0.086702, -0.093251, -0.074202, -0.092726, -0.077357, 0.12048, 0.115591, 0.118403, 0.065452, 0.070203, 0.14482, 0.128202, 0.13202, 0.116071, 0.137154, 0.115779, 0.113922, 0.109093, 0.112909, 0.106291]"
O=S(=O)(Cc1ncc(C(F)(F)F)cc1Cl)c1ccccc1,"[-0.589668, 1.08593, -0.577206, -0.376331, 0.233103, -0.315606, 0.099108, -0.15304, 0.768423, -0.245153, -0.24917, -0.249956, -0.087603, 0.073111, -0.063478, -0.108924, -0.073385, -0.085956, -0.066507, -0.089267, -0.074799, 0.15009, 0.162436, 0.105706, 0.143723, 0.119517, 0.114145, 0.113036, 0.117523, 0.120198]"
S=C(NNC(=O)c1[nH]cc([N+]([O-])=O)c1)Nc1ccc(OC)cc1,"[-0.51968, 0.403501, -0.27152, -0.3045, 0.471116, -0.525261, 0.031871, -0.2024, 0.007708, -0.021675, 0.600013, -0.39967, -0.416245, -0.214496, -0.371955, 0.182109, -0.141143, -0.233852, 0.262365, -0.21324, -0.132255, -0.202611, -0.149779, 0.28821, 0.288924, 0.345109, 0.145801, 0.163081, 0.312754, 0.128531, 0.124919, 0.096369, 0.11056, 0.097566, 0.131855, 0.127918]"
COC(=O)C=c1sc(=C(C#N)C(C)=O)[nH]c1=O,"[-0.128123, -0.246456, 0.60641, -0.508617, -0.218303, -0.044855, 0.091855, 0.222391, -0.238051, 0.298664, -0.44906, 0.527012, -0.471691, -0.461473, -0.3824, 0.553746, -0.470992, 0.108388, 0.108877, 0.115476, 0.156936, 0.157911, 0.154461, 0.156987, 0.360907]"
CC(NC1(c2cccc(F)c2)CCOCC1)c1ccccn1,"[-0.384957, 0.141865, -0.497613, 0.237978, 0.068322, -0.163235, -0.057014, -0.247783, 0.300223, -0.169891, -0.266096, -0.253141, 0.078232, -0.301849, 0.074942, -0.239558, 0.210451, -0.192817, -0.031432, -0.163615, 0.086825, -0.363966, 0.108043, 0.108501, 0.113698, 0.058153, 0.254675, 0.111468, 0.105397, 0.137586, 0.128949, 0.086578, 0.096496, 0.064379, 0.04131, 0.060868, 0.043009, 0.102066, 0.091553, 0.115652, 0.107317, 0.114241, 0.084192]"
NC(c1noc(C(F)(F)F)n1)c1c(Cl)cccc1Cl,"[-0.672054, 0.123421, 0.271997, -0.232445, -0.038841, 0.183421, 0.722581, -0.220397, -0.21942, -0.219347, -0.400886, -0.066828, 0.11743, -0.075908, -0.163068, -0.044331, -0.16102, 0.129027, -0.099385, 0.287749, 0.305057, 0.08986, 0.133883, 0.118453, 0.131052]"
O=c1oc2ccc(Br)cc2c(=O)n1Cc1ccccc1,"[-0.540502, 0.678495, -0.266358, 0.270633, -0.171882, -0.083964, 0.092367, -0.118594, -0.101381, -0.153477, 0.514212, -0.485621, -0.248443, -0.04575, 0.070612, -0.145653, -0.093942, -0.103067, -0.093002, -0.145668, 0.149546, 0.131983, 0.137271, 0.106711, 0.10593, 0.112639, 0.105549, 0.104183, 0.105288, 0.111886]"
O=C(C=C1CC(=O)NC(=O)N1)NCCc1ccccc1,"[-0.571153, 0.567292, -0.453273, 0.349235, -0.358185, 0.627187, -0.535527, -0.508969, 0.699671, -0.589345, -0.450264, -0.431177, 0.040431, -0.203043, 0.109683, -0.161948, -0.097128, -0.115496, -0.09528, -0.157987, 0.143795, 0.170808, 0.17069, 0.358244, 0.34757, 0.300245, 0.07526, 0.065566, 0.092735, 0.085237, 0.10494, 0.101902, 0.102765, 0.103692, 0.111827]"
Cc1cc(C)c(C2C(C(N)=O)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)c(C)c1,"[-0.373759, 0.16837, -0.236743, 0.119742, -0.387339, -0.078199, 0.053576, -0.369045, 0.614474, -0.684642, -0.614292, 0.468589, -0.658581, -0.244043, 0.413515, -0.472141, 0.710627, -0.600814, -0.507135, 0.566671, -0.5122, -0.30792, 0.128449, -0.365688, -0.24371, 0.118202, 0.116205, 0.115601, 0.110303, 0.129801, 0.106284, 0.117624, 0.07558, 0.34785, 0.305971, 0.348436, 0.351945, 0.369554, 0.357121, 0.10286, 0.118722, 0.113249, 0.106928]"
NC1(CN2CCN(CC3(N)CCCCC3)CC2)CCCCC1,"[-0.713998, 0.293343, -0.097313, -0.18339, -0.059959, -0.062136, -0.178784, -0.113712, 0.285954, -0.743349, -0.212968, -0.115084, -0.117649, -0.119493, -0.19033, -0.058687, -0.054152, -0.21867, -0.116819, -0.121887, -0.118584, -0.193021, 0.281689, 0.275818, 0.052029, 0.065525, 0.061662, 0.068507, 0.071761, 0.045901, 0.066427, 0.057883, 0.28463, 0.281145, 0.071994, 0.075286, 0.062651, 0.058222, 0.067539, 0.05932, 0.066452, 0.062677, 0.074689, 0.07955, 0.044737, 0.072378, 0.062325, 0.057337, 0.073162, 0.073371, 0.06406, 0.064276, 0.060217, 0.06521, 0.068334, 0.065746, 0.074072, 0.074105]"
O=CN1[C@@H]2c3c(ccc(C#N)c3)OC(C)(C)[C@@H]2OCC1,"[-0.502127, 0.365453, -0.163611, 0.028207, -0.082017, 0.2443, -0.198415, -0.081413, 0.016271, 0.278104, -0.46131, -0.112458, -0.266982, 0.321546, -0.433714, -0.41679, 0.056496, -0.277895, 0.043426, -0.06152, 0.059215, 0.085163, 0.141382, 0.124264, 0.127344, 0.13537, 0.123501, 0.135809, 0.127846, 0.126957, 0.125379, 0.073175, 0.088827, 0.051475, 0.10178, 0.076961]"
NS(=O)(=O)c1nccc(OC2CC2)c1Br,"[-0.779787, 1.217141, -0.594918, -0.59821, 0.032328, -0.313731, 0.123844, -0.218506, 0.261646, -0.265673, 0.167778, -0.260498, -0.277043, -0.033773, -0.033563, 0.36791, 0.373561, 0.0979, 0.149852, 0.071553, 0.137367, 0.122503, 0.121482, 0.130838]"
Nc1cccc2ccnc(N3CCCCC3C(=O)O)c12,"[-0.63892, 0.311024, -0.267881, -0.053282, -0.229506, 0.125878, -0.218121, 0.072398, -0.40174, 0.318304, -0.231463, -0.020585, -0.152003, -0.117593, -0.167687, -0.009285, 0.64003, -0.541906, -0.540234, -0.170767, 0.292655, 0.32819, 0.119599, 0.105283, 0.105995, 0.120665, 0.083098, 0.060914, 0.080202, 0.081266, 0.081184, 0.077609, 0.065194, 0.080707, 0.084759, 0.105058, 0.420961]"
O1C(=NCCCC)N2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2C1,"[-0.279738, 0.500585, -0.541959, 0.051767, -0.14846, -0.07603, -0.327161, -0.301754, 0.307351, -0.571387, 0.096465, -0.553738, 0.131129, -0.567384, 0.129275, -0.555958, 0.024112, 0.024813, 0.050696, 0.050155, 0.071609, 0.071204, 0.059794, 0.060944, 0.092061, 0.096963, 0.097572, 0.051561, 0.388866, 0.064419, 0.388506, 0.054208, 0.389454, 0.050977, 0.38195, 0.06971, 0.077126, 0.090297]"
Cc1ccc(F)c(NS(=O)(=O)c2cnc(C(C)C)[nH]2)c1C(=O)O,"[-0.37523, 0.159948, -0.139112, -0.188242, 0.204807, -0.135039, 0.128882, -0.558611, 1.146236, -0.554465, -0.577639, -0.101139, 0.024184, -0.42107, 0.343908, 0.045044, -0.35221, -0.354708, -0.298552, -0.192577, 0.669794, -0.552532, -0.519173, 0.121653, 0.126207, 0.117699, 0.121232, 0.14192, 0.32923, 0.134588, 0.074482, 0.10572, 0.115966, 0.112761, 0.114068, 0.112593, 0.109618, 0.33108, 0.428677]"
Cn1nnc2c(Br)cc(-c3ccncc3)cc12,"[-0.241807, 0.129719, -0.114253, -0.251507, 0.05268, 0.078415, -0.082336, -0.197532, 0.093923, 0.106749, -0.18991, 0.098638, -0.352435, 0.098176, -0.186671, -0.213973, 0.086461, 0.126361, 0.138703, 0.126401, 0.132863, 0.125182, 0.089408, 0.090536, 0.124851, 0.131356]"
FC(F)(F)c1ccc(-c2noc(-c3csnn3)n2)cc1,"[-0.254121, 0.759646, -0.247365, -0.254494, -0.115881, -0.084034, -0.092101, 0.031964, 0.289829, -0.24972, -0.082337, 0.355688, 0.065375, -0.18663, 0.231202, -0.155771, -0.086923, -0.440236, -0.09126, -0.08196, 0.126252, 0.124817, 0.195037, 0.119855, 0.123167]"
S=C1N=C2C=C(C)CC(c3ccccc3)C2C(=O)N1,"[-0.426783, 0.434064, -0.44326, 0.362048, -0.289558, 0.242351, -0.393023, -0.220989, -0.002872, 0.069845, -0.148938, -0.092502, -0.112796, -0.088107, -0.15612, -0.216711, 0.583082, -0.512659, -0.421064, 0.141594, 0.126979, 0.135249, 0.136339, 0.107615, 0.111077, 0.077638, 0.095573, 0.10559, 0.105452, 0.104129, 0.111836, 0.142552, 0.33237]"
[P@@]1(O)(=NCc2cnccc2)OC[C@@]([N+]([O-])=O)(C)CO1,"[1.306346, -0.650455, -0.836974, 0.073021, 0.051684, 0.026878, -0.34894, 0.079775, -0.150893, -0.080801, -0.406082, 0.022339, 0.101389, 0.562187, -0.368511, -0.36689, -0.399063, 0.027839, -0.426342, 0.451329, 0.062669, 0.058791, 0.084639, 0.080857, 0.116029, 0.113838, 0.091502, 0.104749, 0.141858, 0.139852, 0.148641, 0.102114, 0.086623]"
COC(=O)c1cc(F)c(C)c(OCc2nnc(-c3occc3C)o2)c1,"[-0.125622, -0.243105, 0.568535, -0.529341, -0.013959, -0.257986, 0.252166, -0.148683, -0.037502, -0.347468, 0.223593, -0.210998, -0.03247, 0.338725, -0.295423, -0.291134, 0.316131, 0.019374, -0.136728, 0.06173, -0.2692, 0.115765, -0.350975, -0.209125, -0.264071, 0.111026, 0.104813, 0.105037, 0.143064, 0.122815, 0.127537, 0.129258, 0.115837, 0.110797, 0.12914, 0.158079, 0.128651, 0.129925, 0.122043, 0.129752]"
O=c1[nH]c(C2=C(N)N(C(C)C)CC2=O)nc2c1cccc2,"[-0.562285, 0.548836, -0.408625, 0.438525, -0.397283, 0.434647, -0.606919, -0.208485, 0.222302, -0.387205, -0.396761, -0.147782, 0.428304, -0.513367, -0.501399, 0.241375, -0.150605, -0.076286, -0.12288, -0.062558, -0.1869, 0.313358, 0.342805, 0.325566, 0.04543, 0.118253, 0.117324, 0.124904, 0.114468, 0.117613, 0.12386, 0.114571, 0.114047, 0.110284, 0.108724, 0.104425, 0.11972]"
CC(=O)c1cc(Br)c(N2CCC(O)C2)n1C,"[-0.466442, 0.488893, -0.501661, -0.03871, -0.235617, -0.062667, -0.065335, 0.150885, -0.203817, -0.002788, -0.231419, 0.251997, -0.586966, -0.082142, 0.020599, -0.219845, 0.136623, 0.144748, 0.145274, 0.151779, 0.073851, 0.056581, 0.095975, 0.075821, 0.015978, 0.377092, 0.082195, 0.082726, 0.117779, 0.111284, 0.117331]"
O=C1CC(c2nc3c(s2)CCCC3C(=O)O)C1,"[-0.473764, 0.53011, -0.312428, 0.002129, 0.174678, -0.410493, 0.143017, -0.033653, -0.020954, -0.14102, -0.121177, -0.133217, -0.159139, 0.680614, -0.579043, -0.530606, -0.311225, 0.141332, 0.12962, 0.097834, 0.09458, 0.088621, 0.076861, 0.082872, 0.087072, 0.091331, 0.116269, 0.419713, 0.129658, 0.140409]"
CN1CCN(C(=O)c2cnn(C)c2)CC1C(N)=O,"[-0.236025, -0.178049, -0.053545, -0.043143, -0.197776, 0.496604, -0.544058, -0.158621, -0.020305, -0.333257, 0.227406, -0.255068, -0.099407, -0.075794, -0.042614, 0.601993, -0.707527, -0.563369, 0.109321, 0.08013, 0.096575, 0.084091, 0.059781, 0.094593, 0.079013, 0.129747, 0.137253, 0.121751, 0.122951, 0.14377, 0.089001, 0.083321, 0.057998, 0.344201, 0.34906]"
CCC(C(=O)O)=C(NC(=O)c1ccc(C)cc1)C(F)(F)F,"[-0.32911, -0.080962, -0.14682, 0.647618, -0.514821, -0.536648, 0.003873, -0.375099, 0.519605, -0.502657, -0.065891, -0.109141, -0.156623, 0.17764, -0.380638, -0.153414, -0.088594, 0.73813, -0.223589, -0.238222, -0.240069, 0.10799, 0.11567, 0.111457, 0.085895, 0.104775, 0.411513, 0.292677, 0.111572, 0.115342, 0.125018, 0.121462, 0.121976, 0.112924, 0.117165]"
NCc1cccc(-n2c(C3CCCN3)nc3cccnc23)c1,"[-0.690805, 0.025829, 0.085428, -0.166672, -0.07709, -0.182291, 0.187502, -0.153886, 0.298842, 0.086997, -0.162556, -0.147586, 0.011222, -0.447631, -0.477004, 0.101491, -0.106137, -0.173809, 0.082731, -0.397217, 0.237938, -0.226737, 0.28606, 0.286118, 0.07975, 0.072426, 0.115378, 0.114627, 0.109925, 0.076066, 0.082415, 0.076699, 0.072503, 0.073873, 0.048916, 0.075669, 0.256776, 0.131373, 0.125397, 0.087859, 0.119609]"
[O-][n+]1c2c(n(O)c(=O)c1C#N)cc(C(=O)NCCOC)cc2,"[-0.365866, 0.35337, 0.015796, 0.131745, 0.030798, -0.379701, 0.405507, -0.484936, -0.087859, 0.278686, -0.38274, -0.186936, 0.012896, 0.521393, -0.546231, -0.415745, 0.002487, 0.036854, -0.259785, -0.135489, -0.106178, -0.0994, 0.404854, 0.134256, 0.306284, 0.089131, 0.084167, 0.058699, 0.048277, 0.100312, 0.080617, 0.080052, 0.134491, 0.140194]"
COc1ccc(C23OC4C(=O)C5CC4C2C5C(=O)N3C(C)C)cc1,"[-0.129982, -0.216536, 0.263105, -0.247839, -0.087534, -0.032865, 0.311442, -0.34955, 0.067816, 0.411093, -0.432984, -0.09164, -0.185959, -0.05551, -0.121166, -0.160688, 0.530407, -0.480822, -0.34876, 0.249912, -0.389273, -0.398522, -0.096552, -0.218227, 0.109216, 0.095564, 0.095818, 0.120686, 0.110611, 0.085813, 0.109487, 0.099568, 0.109037, 0.09481, 0.117872, 0.092466, 0.04525, 0.115504, 0.110407, 0.110495, 0.115834, 0.116594, 0.11484, 0.110714, 0.130047]"
O=C(O)CCn1nc(C2CC2)c2c1CCN(Cc1ccccc1)C2,"[-0.535337, 0.699634, -0.556886, -0.33109, -0.02184, 0.104706, -0.400405, 0.130861, -0.037261, -0.227864, -0.225485, -0.145724, 0.071962, -0.193805, -0.021086, -0.199244, -0.074647, 0.084662, -0.156122, -0.095321, -0.111387, -0.095882, -0.135953, -0.023648, 0.419144, 0.134276, 0.133961, 0.102851, 0.091516, 0.08592, 0.11268, 0.107244, 0.109368, 0.112733, 0.097239, 0.095589, 0.048014, 0.077327, 0.0541, 0.079173, 0.103749, 0.101406, 0.101343, 0.103096, 0.103789, 0.070532, 0.052115]"
COc1cc(C2=NC(CO)(CO)CO2)cc(OC)c1OC,"[-0.132586, -0.186057, 0.178158, -0.23059, 0.011712, 0.407912, -0.530279, 0.148566, 0.052235, -0.536955, 0.047103, -0.535457, -0.006588, -0.27038, -0.24348, 0.170051, -0.2247, -0.132951, 0.033349, -0.203967, -0.14037, 0.094354, 0.101161, 0.097992, 0.134144, 0.078291, 0.054254, 0.369673, 0.070577, 0.060583, 0.370524, 0.087304, 0.082412, 0.134285, 0.091661, 0.093846, 0.105981, 0.091309, 0.108388, 0.098537]"
C#CCN1Cc2c(cc3c(c2OC)OCO3)C(O)C1,"[-0.391505, 0.023123, -0.008208, -0.192138, -0.048057, -0.08146, -0.01664, -0.279425, 0.174612, 0.015735, 0.117916, -0.180176, -0.127952, -0.250296, 0.229138, -0.25228, 0.20854, -0.556403, -0.109249, 0.250078, 0.102792, 0.077573, 0.056528, 0.078896, 0.14061, 0.098844, 0.100845, 0.104103, 0.069316, 0.074366, 0.060849, 0.369167, 0.057913, 0.082843]"
O=C(c1ccc(F)cc1)C(CSc1ccc(F)cc1)n1cncn1,"[-0.42406, 0.396657, -0.063195, -0.060078, -0.218575, 0.318185, -0.160156, -0.219209, -0.064343, -0.01742, -0.196704, -0.095437, 0.036455, -0.087443, -0.220527, 0.313539, -0.165426, -0.222384, -0.09005, 0.120902, 0.105154, -0.426118, 0.147789, -0.343032, 0.115548, 0.148646, 0.149456, 0.11746, 0.091677, 0.132375, 0.122754, 0.09644, 0.142319, 0.14799, 0.118892, 0.131035, 0.120885]"
CCOc1c(Nc2cccc3c2CCCC3)c(=O)c1=O,"[-0.366597, 0.111493, -0.160776, 0.060029, 0.048594, -0.272002, 0.161334, -0.188919, -0.08427, -0.177671, 0.075486, -0.035106, -0.153903, -0.113744, -0.114356, -0.162504, 0.267461, -0.412936, 0.225125, -0.432968, 0.119926, 0.118029, 0.117221, 0.069873, 0.075031, 0.296563, 0.11315, 0.10288, 0.107355, 0.089971, 0.08038, 0.066862, 0.069016, 0.06731, 0.066343, 0.086229, 0.080093]"
COCCCC1CCCCN1S(=O)(=O)c1cnoc1C,"[-0.136721, -0.266481, 0.06747, -0.153594, -0.20984, 0.154434, -0.167708, -0.119923, -0.148748, 0.007957, -0.354689, 1.147111, -0.561483, -0.575061, -0.314889, 0.042434, -0.211563, -0.065537, 0.352966, -0.425007, 0.075947, 0.097984, 0.076328, 0.047018, 0.047404, 0.076542, 0.075981, 0.081661, 0.089478, 0.032553, 0.089662, 0.079144, 0.071952, 0.06824, 0.084421, 0.076496, 0.055888, 0.082299, 0.153656, 0.158706, 0.159765, 0.157743]"
CC1c2c(cc(O)n(C)c2=O)C(=O)N1Cc1ccccc1,"[-0.380698, 0.16957, -0.19077, 0.023722, -0.382172, 0.433555, -0.481081, -0.124606, -0.202538, 0.468372, -0.567908, 0.460735, -0.548305, -0.188887, -0.048555, 0.079624, -0.150107, -0.092962, -0.113269, -0.090858, -0.143405, 0.12568, 0.118678, 0.112546, 0.067115, 0.154851, 0.423214, 0.130186, 0.117675, 0.116909, 0.094157, 0.087795, 0.101482, 0.102649, 0.103487, 0.103663, 0.110456]"
CCC(C)n1nc(COC)cc1SCC(=O)O,"[-0.32536, -0.129008, 0.138929, -0.385507, 0.108598, -0.325693, 0.141962, 0.011806, -0.257991, -0.129296, -0.296571, 0.049294, -0.062992, -0.300434, 0.714953, -0.560201, -0.555646, 0.102175, 0.099626, 0.107183, 0.077937, 0.087749, 0.053599, 0.119127, 0.121406, 0.116786, 0.082708, 0.065047, 0.080566, 0.075569, 0.098197, 0.159026, 0.135567, 0.144922, 0.435966]"
C=CCNS(=O)(=O)c1nn(C)c2nc(C)c(Cl)c(C)c12,"[-0.340483, -0.050782, 0.04713, -0.551221, 1.159332, -0.560875, -0.57961, -0.065208, -0.259516, 0.170259, -0.246386, 0.221076, -0.416861, 0.292974, -0.405019, -0.035596, -0.088499, 0.15088, -0.375482, -0.115639, 0.137432, 0.139615, 0.098971, 0.081298, 0.070713, 0.321555, 0.132375, 0.124945, 0.140421, 0.138205, 0.132618, 0.131885, 0.116075, 0.148027, 0.135391]"
COC(=O)C1=C(OC(C)=O)c2ccccc2S(=O)(=O)N1C,"[-0.12959, -0.230675, 0.571708, -0.494622, -0.023371, 0.069261, -0.304705, 0.688113, -0.499212, -0.523685, 0.04951, -0.116788, -0.057009, -0.096046, -0.069451, -0.146027, 1.137079, -0.562899, -0.567297, -0.176965, -0.210014, 0.119894, 0.108319, 0.113584, 0.166141, 0.164297, 0.157584, 0.118518, 0.112646, 0.118547, 0.126554, 0.137241, 0.124574, 0.124787]"
O=C1C(O)=CC(O)(c2ccccc2)N1c1ccc(Br)cc1,"[-0.481093, 0.448165, 0.20441, -0.431623, -0.39845, 0.424965, -0.554056, -0.00198, -0.120211, -0.091593, -0.098139, -0.09557, -0.1163, -0.291093, 0.216524, -0.167416, -0.126941, 0.099486, -0.15501, -0.129452, -0.165967, 0.409823, 0.176729, 0.397996, 0.107768, 0.108248, 0.105061, 0.106178, 0.114061, 0.119487, 0.126417, 0.125913, 0.133663]"
CCC(C)NC(c1ccc(O)c(F)c1)c1nnco1,"[-0.328002, -0.128648, 0.200773, -0.381148, -0.474417, 0.031066, 0.055993, -0.137459, -0.181618, 0.203629, -0.478983, 0.164258, -0.14741, -0.251893, 0.316999, -0.294794, -0.263556, 0.191752, -0.195901, 0.099716, 0.101059, 0.097766, 0.069578, 0.074296, 0.022532, 0.113471, 0.115457, 0.115103, 0.251446, 0.092992, 0.115476, 0.136023, 0.409341, 0.145266, 0.139834]"
Cc1nn(Cc2ccccc2Cl)c(Cl)c1CO,"[-0.376695, 0.225409, -0.383947, 0.090216, -0.070683, 0.010879, -0.131127, -0.100952, -0.075618, -0.160626, 0.098921, -0.098104, 0.091086, -0.054133, -0.200535, 0.130693, -0.554999, 0.125983, 0.125441, 0.132117, 0.099412, 0.117418, 0.114938, 0.10923, 0.111612, 0.129961, 0.075299, 0.042464, 0.37634]"
Brc1nnc2sc3ccccc3n12,"[-0.009727, 0.23032, -0.279439, -0.271351, 0.19768, 0.055624, -0.020106, -0.114616, -0.093533, -0.075298, -0.159279, 0.155829, -0.095934, 0.129518, 0.11754, 0.114986, 0.117785]"
SP(=Nn1cnnc1)(c1ccccc1)c1ccccc1,"[-0.306084, 0.735429, -0.618082, 0.19353, 0.035478, -0.321929, -0.324833, 0.037875, -0.158356, -0.077308, -0.089711, -0.066366, -0.090343, -0.066967, -0.141407, -0.063212, -0.097564, -0.069385, -0.088801, -0.081249, 0.216792, 0.140401, 0.144141, 0.104081, 0.120071, 0.116612, 0.120208, 0.11363, 0.113963, 0.120628, 0.115821, 0.118874, 0.114063]"
O=C1Nc2ccccc2NC(c2ccccc2)=C1CN1CCOCC1,"[-0.560698, 0.565045, -0.412238, 0.15126, -0.181331, -0.107198, -0.106182, -0.18984, 0.138096, -0.397398, 0.173706, 0.032055, -0.124639, -0.090947, -0.098014, -0.08797, -0.127263, -0.195396, -0.04285, -0.198318, -0.075034, 0.045331, -0.299897, 0.040854, -0.078233, 0.312288, 0.11974, 0.107368, 0.107091, 0.121561, 0.282899, 0.112743, 0.105659, 0.106034, 0.105264, 0.107754, 0.055847, 0.084998, 0.05282, 0.06439, 0.047215, 0.072225, 0.049352, 0.072008, 0.056082, 0.083759]"
c1ccc2cc(-c3noc(C4Cc5nc[nH]c5CN4)n3)ccc2c1,"[-0.089401, -0.096838, -0.139474, 0.06967, -0.146602, 0.016926, 0.296785, -0.272516, -0.097067, 0.370951, 0.068377, -0.207316, 0.118326, -0.461372, 0.131978, -0.282428, 0.062513, -0.023421, -0.43454, -0.464047, -0.112034, -0.137471, 0.070225, -0.147637, 0.105639, 0.107991, 0.114341, 0.115778, 0.065714, 0.106524, 0.112948, 0.105236, 0.3176, 0.05693, 0.086482, 0.26829, 0.113839, 0.116197, 0.112905]"
CCOC(=O)c1nc(C(=O)O)oc1C(F)(F)F,"[-0.367222, 0.120544, -0.257295, 0.562391, -0.510533, 0.023979, -0.317103, 0.250161, 0.595313, -0.489959, -0.520879, -0.113279, 0.016106, 0.751759, -0.226946, -0.230834, -0.231246, 0.120324, 0.118781, 0.119144, 0.072981, 0.073465, 0.440348]"
COc1ccc(/C(C)=C2\CCCN(Cc3ccccc3)C2)cc1,"[-0.131111, -0.222237, 0.254471, -0.247167, -0.116191, 0.047409, 0.010984, -0.356437, 0.006995, -0.154718, -0.133014, -0.01944, -0.186312, -0.077282, 0.087625, -0.137229, -0.096292, -0.114216, -0.096913, -0.158161, -0.061187, -0.1191, -0.218089, 0.094392, 0.107856, 0.094559, 0.117971, 0.107792, 0.112064, 0.108073, 0.111749, 0.076775, 0.078995, 0.077294, 0.070357, 0.03753, 0.05557, 0.07818, 0.051348, 0.103088, 0.09909, 0.101782, 0.101049, 0.103948, 0.07241, 0.047385, 0.103539, 0.124812]"
CCOC(=O)c1ccc(OC(=O)P(=O)(O)O)cc1,"[-0.369575, 0.127502, -0.284326, 0.572225, -0.563618, -0.086189, -0.059304, -0.198981, 0.278153, -0.227414, 0.335245, -0.424019, 1.25333, -0.755613, -0.665115, -0.653137, -0.192025, -0.068837, 0.117192, 0.117504, 0.120856, 0.066787, 0.069657, 0.124653, 0.150633, 0.476101, 0.461705, 0.151756, 0.124853]"
N#Cc1cnn(-c2ccccc2Br)c1Cl,"[-0.441885, 0.30267, -0.115432, 0.006462, -0.265537, 0.086185, 0.09013, -0.141821, -0.076774, -0.061499, -0.124037, 0.053452, -0.081621, 0.134349, -0.013517, 0.149446, 0.133169, 0.11866, 0.115874, 0.131726]"
O=C(O)c1nn(-c2ccccn2)nc1Br,"[-0.51027, 0.645803, -0.516421, -0.05739, -0.240434, 0.251766, 0.277523, -0.189071, -0.015417, -0.148396, 0.11319, -0.367495, -0.293282, 0.152282, -0.003891, 0.409812, 0.138877, 0.125116, 0.127046, 0.100652]"
O=C(O)C1Cc2c(OCP(=O)(O)O)noc2CN1,"[-0.560955, 0.648233, -0.54058, -0.001068, -0.161354, -0.15435, 0.325749, -0.147756, -0.250518, 1.383618, -0.837868, -0.691667, -0.692725, -0.394695, -0.070027, 0.171116, -0.055188, -0.422755, 0.40653, 0.112643, 0.104091, 0.109715, 0.14615, 0.145988, 0.466395, 0.466707, 0.119744, 0.105582, 0.269243]"
O=C(c1ccco1)n1c(=O)oc2ccccc2c1=O,"[-0.435451, 0.510018, 0.047268, -0.136021, -0.19801, 0.08002, -0.12434, -0.363178, 0.711999, -0.530834, -0.263424, 0.273396, -0.201212, -0.037088, -0.122, -0.047939, -0.174496, 0.537227, -0.485982, 0.165633, 0.157245, 0.132421, 0.148034, 0.117417, 0.118616, 0.120682]"
CC1CC1n1c(SCC(=O)O)nc2c(F)cccc12,"[-0.340035, 0.009047, -0.289922, 0.055573, -0.097829, 0.241323, -0.019034, -0.296105, 0.716523, -0.551461, -0.549822, -0.456381, 0.031341, 0.239989, -0.14667, -0.264715, -0.074819, -0.209919, 0.115401, 0.111935, 0.110883, 0.105722, 0.08761, 0.132574, 0.129762, 0.083852, 0.160305, 0.161158, 0.432596, 0.139956, 0.110273, 0.120887]"
CC(=NO)c1ccc2c(c1)[C@H](N1CCCCC1)[C@H](O)C(C)(C)O2,"[-0.392979, 0.237032, -0.243716, -0.387959, -0.011586, -0.108203, -0.214499, 0.240709, -0.0798, -0.133765, 0.03103, -0.209239, -0.017656, -0.146268, -0.109589, -0.149697, -0.027063, 0.108158, -0.544207, 0.324824, -0.424895, -0.418029, -0.274307, 0.136504, 0.130207, 0.126371, 0.380641, 0.106221, 0.129192, 0.10677, 0.061949, 0.042905, 0.054942, 0.080025, 0.075259, 0.066861, 0.060636, 0.063909, 0.073309, 0.052515, 0.067749, 0.059763, 0.345969, 0.124944, 0.127503, 0.113925, 0.122282, 0.118059, 0.123293]"
O=C(OC1CN2CCC1CC2)n1ccc2ccccc12,"[-0.550253, 0.680559, -0.327914, 0.166464, -0.094072, -0.24017, -0.026926, -0.175881, -0.036707, -0.176143, -0.028156, -0.152897, -0.028884, -0.230571, 0.029663, -0.138292, -0.12172, -0.09736, -0.182313, 0.137854, 0.054725, 0.08069, 0.092235, 0.066755, 0.065362, 0.079881, 0.072996, 0.072731, 0.076836, 0.080707, 0.066164, 0.067053, 0.124556, 0.143351, 0.114342, 0.103029, 0.105935, 0.126373]"
Fc1c(CN(C(=O)n2oc(=O)c(C(C)C)c2C)C)cccc1,"[-0.16072, 0.243232, -0.046381, -0.044517, -0.143597, 0.539637, -0.542657, -0.09155, -0.206233, 0.519308, -0.510996, -0.221561, 0.14964, -0.364487, -0.367027, 0.235745, -0.394278, -0.216358, -0.113432, -0.123297, -0.066437, -0.227722, 0.094801, 0.10172, 0.059979, 0.105938, 0.110338, 0.107276, 0.108532, 0.111728, 0.105047, 0.134387, 0.147887, 0.153689, 0.111702, 0.110001, 0.11564, 0.117925, 0.108909, 0.108701, 0.139485]"
O=C1N(C)[C@]2(C)[C@@H](N(C(=O)CCn3nccc3C)CCCC2)CC1,"[-0.605626, 0.509425, -0.165745, -0.210902, 0.210395, -0.410861, 0.053052, -0.183918, 0.507842, -0.55392, -0.28692, -0.026497, 0.108331, -0.359728, -0.011221, -0.328261, 0.175263, -0.386901, -0.023416, -0.144175, -0.107805, -0.207548, -0.163789, -0.249242, 0.103376, 0.121173, 0.098542, 0.12935, 0.114949, 0.118731, 0.074479, 0.117628, 0.121142, 0.100815, 0.089996, 0.114685, 0.1463, 0.123522, 0.128311, 0.139994, 0.062802, 0.079337, 0.080395, 0.069993, 0.075286, 0.074824, 0.086731, 0.08376, 0.077305, 0.093193, 0.117234, 0.118315]"
P(=O)(OC)(OC)C(OC(=O)COc1c(F)cc(F)cc1)C,"[1.145829, -0.754706, -0.391266, -0.089206, -0.37286, -0.096599, 0.000233, -0.29481, 0.593606, -0.486893, -0.090177, -0.234032, 0.098929, 0.22877, -0.135661, -0.350256, 0.31717, -0.161219, -0.236315, -0.14052, -0.360658, 0.098163, 0.108928, 0.103741, 0.098739, 0.107713, 0.098252, 0.106497, 0.116402, 0.122287, 0.175332, 0.144935, 0.142993, 0.133939, 0.120813, 0.131906]"
CC(=O)C1C=CC(C)(C(=O)O)C2C=C(C)C(=O)C(C)(O)C12,"[-0.484382, 0.530702, -0.449931, -0.114621, -0.11888, -0.134747, 0.032336, -0.36989, 0.650978, -0.574085, -0.533891, -0.032164, -0.152869, 0.044473, -0.359919, 0.364447, -0.482629, 0.256748, -0.432083, -0.564456, -0.073627, 0.154286, 0.145772, 0.165149, 0.108091, 0.104574, 0.113671, 0.127755, 0.126886, 0.120808, 0.434095, 0.080168, 0.103699, 0.1225, 0.113722, 0.121034, 0.126403, 0.126372, 0.13353, 0.387865, 0.082108]"
COc1cccc(OC)c1-c1cc(C(=N)N)c(C(C)C)o1,"[-0.134683, -0.193605, 0.254893, -0.285776, -0.039856, -0.284346, 0.255133, -0.187278, -0.13135, -0.21701, 0.210152, -0.278611, -0.164585, 0.533779, -0.771371, -0.699869, 0.205421, 0.056081, -0.357198, -0.35125, -0.175338, 0.098221, 0.098484, 0.10876, 0.119141, 0.108637, 0.119878, 0.096083, 0.097631, 0.107174, 0.142008, 0.299756, 0.319293, 0.335987, 0.067995, 0.107117, 0.10478, 0.107286, 0.107478, 0.105743, 0.105218]"
S1C(=NCCCCCCCC)N2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2C1,"[-0.118325, 0.292952, -0.430253, 0.036282, -0.147946, -0.127012, -0.123257, -0.125917, -0.123437, -0.076834, -0.324434, -0.253936, 0.287477, -0.563721, 0.101852, -0.550074, 0.108708, -0.56761, 0.123321, -0.543473, 0.071039, -0.174032, 0.055568, 0.055233, 0.072497, 0.073892, 0.066066, 0.064734, 0.061893, 0.064843, 0.060537, 0.063537, 0.06006, 0.064262, 0.055869, 0.059774, 0.094659, 0.095918, 0.094251, 0.051771, 0.38357, 0.062237, 0.386421, 0.045867, 0.385245, 0.073807, 0.378309, 0.06247, 0.123108, 0.11223]"
S(c1ccccc1)c1n(COCCO)c(=O)[nH]c(=O)c1C#C,"[-0.036611, 0.063628, -0.125344, -0.083649, -0.096392, -0.077284, -0.130149, 0.154627, -0.20408, 0.135295, -0.285871, 0.004683, 0.080655, -0.544128, 0.640394, -0.570944, -0.476329, 0.562657, -0.519814, -0.160273, 0.013146, -0.319804, 0.117179, 0.112263, 0.107713, 0.111819, 0.114138, 0.077663, 0.097043, 0.075224, 0.078614, 0.040926, 0.079716, 0.364246, 0.3536, 0.24544]"
O=C(O)C1C(O)CCN1S(=O)(=O)c1ccccc1,"[-0.573592, 0.637168, -0.526024, -0.074493, 0.25026, -0.559794, -0.198176, 0.007881, -0.299567, 1.091727, -0.559869, -0.561074, -0.110206, -0.085882, -0.085849, -0.070323, -0.085709, -0.084567, 0.43536, 0.087635, 0.043745, 0.382395, 0.098198, 0.11694, 0.058726, 0.07957, 0.121409, 0.115892, 0.11103, 0.115573, 0.121616]"
CC(C)Sc1nnc(NC(=O)c2ccccc2)s1,"[-0.365649, 0.146271, -0.372025, -0.088055, 0.08271, -0.223456, -0.305607, 0.295868, -0.399154, 0.540358, -0.495427, -0.054538, -0.100884, -0.088738, -0.081539, -0.089461, -0.113599, 0.032247, 0.124808, 0.117756, 0.114387, 0.076185, 0.117148, 0.112982, 0.115669, 0.332873, 0.121029, 0.112927, 0.107669, 0.112322, 0.114921]"
CC(=O)N(O)CCC(c1ccccc1CO)P(=O)(O)O,"[-0.480753, 0.53299, -0.571002, -0.028265, -0.434811, -0.046164, -0.149226, -0.274049, 0.054172, -0.130652, -0.103594, -0.094365, -0.148785, -0.000669, 0.078256, -0.548116, 1.335298, -0.815917, -0.682895, -0.692527, 0.162238, 0.151898, 0.153608, 0.348796, 0.093377, 0.104836, 0.102604, 0.088447, 0.125952, 0.113228, 0.111863, 0.111419, 0.114296, 0.072791, 0.056664, 0.376298, 0.453815, 0.458943]"
Cc1cccc2c(N3CCCC3c3nncn3CC(C)C)ncnc12,"[-0.366529, 0.102438, -0.144709, -0.083586, -0.115553, -0.077377, 0.34279, -0.23561, -0.011865, -0.131465, -0.171422, 0.080252, 0.182278, -0.271163, -0.274913, 0.055542, -0.030945, -0.07262, 0.108451, -0.367612, -0.372413, -0.43962, 0.260122, -0.410495, 0.179524, 0.118015, 0.115541, 0.122468, 0.109858, 0.101666, 0.079544, 0.081174, 0.058588, 0.072397, 0.081525, 0.09236, 0.088739, 0.05182, 0.128604, 0.092398, 0.090118, 0.057583, 0.107123, 0.1029, 0.11624, 0.101019, 0.114818, 0.106157, 0.075846]"
Cc1ncc2c(c1-c1noc(C3C=CC=N3)n1)CCNC2,"[-0.403399, 0.29578, -0.391217, 0.053647, -0.015099, 0.097381, -0.144264, 0.329438, -0.267531, -0.079205, 0.38459, 0.037968, -0.111642, -0.149195, 0.144943, -0.377627, -0.481823, -0.194284, 0.019588, -0.437824, -0.012147, 0.130995, 0.129526, 0.129265, 0.090751, 0.140601, 0.136148, 0.135873, 0.109998, 0.102667, 0.095219, 0.041514, 0.07295, 0.257196, 0.052603, 0.076618]"
CC(C)(C)c1nc2c(Cl)cc(F)cn2c1CN,"[-0.373051, 0.232043, -0.38304, -0.381288, 0.105102, -0.462116, 0.193994, 0.08994, -0.073159, -0.275874, 0.260369, -0.144845, -0.161482, 0.04484, -0.004827, 0.030215, -0.669578, 0.110718, 0.106317, 0.11023, 0.112198, 0.100526, 0.11425, 0.11003, 0.100987, 0.112891, 0.164836, 0.140209, 0.074129, 0.056835, 0.282555, 0.276046]"
Nc1cc(F)c(-n2nnc(-c3ccccc3)n2)c(F)c1,"[-0.643579, 0.378163, -0.381633, 0.292828, -0.137662, -0.140252, 0.274577, -0.119908, -0.281534, 0.242362, 0.02307, -0.113539, -0.095926, -0.091881, -0.094193, -0.115225, -0.325952, 0.294134, -0.134243, -0.387539, 0.34528, 0.335122, 0.162341, 0.114932, 0.109888, 0.104761, 0.108212, 0.11305, 0.164344]"
COc1ccc(CC(C)(CN)C(=O)O)cc1OC,"[-0.131646, -0.190562, 0.134135, -0.222206, -0.160829, 0.101191, -0.203286, 0.017043, -0.366968, 0.022226, -0.665062, 0.636913, -0.570857, -0.524698, -0.252093, 0.153243, -0.20567, -0.127236, 0.107369, 0.095778, 0.095256, 0.117827, 0.113169, 0.092296, 0.087827, 0.114125, 0.105721, 0.112196, 0.068241, 0.069331, 0.286885, 0.277596, 0.414854, 0.124858, 0.089397, 0.09003, 0.093604]"
O=S1(=O)c2ccccc2C2C1C1c3ccccc3S(=O)(=O)C21,"[-0.580929, 1.068144, -0.572702, -0.147262, -0.062265, -0.097149, -0.065245, -0.131497, 0.075369, -0.019191, -0.208495, -0.012913, 0.072114, -0.131462, -0.062151, -0.096137, -0.066503, -0.146246, 1.066085, -0.580711, -0.571613, -0.206302, 0.124007, 0.117528, 0.113639, 0.127972, 0.115773, 0.140487, 0.11445, 0.127909, 0.109987, 0.117008, 0.128427, 0.139874]"
N#Cc1cc(CN)cc(I)n1,"[-0.400747, 0.25286, 0.225722, -0.207999, 0.157636, 0.028258, -0.666543, -0.180626, 0.2179, -0.080538, -0.345033, 0.14118, 0.09103, 0.057327, 0.28883, 0.29042, 0.130325]"
COC(=O)C(C)n1cccc1-c1nc(-c2ccncc2)no1,"[-0.128014, -0.24445, 0.567574, -0.503599, 0.020475, -0.374539, -0.0057, -0.037989, -0.197283, -0.169723, -0.007903, 0.350003, -0.470387, 0.291324, 0.066054, -0.156504, 0.093293, -0.340273, 0.093245, -0.1608, -0.270998, -0.079848, 0.108915, 0.106803, 0.116053, 0.092698, 0.130399, 0.127872, 0.132969, 0.1309, 0.137004, 0.14027, 0.128625, 0.093754, 0.093578, 0.126202]"
C=CCn1c(SCC(=O)Nc2ccccn2)nc(N)cc1=O,"[-0.321352, -0.050833, -0.030459, -0.149421, 0.317797, -0.042864, -0.281819, 0.589606, -0.524933, -0.447351, 0.401533, -0.232917, -0.021504, -0.18487, 0.104562, -0.398894, -0.493362, 0.505695, -0.636202, -0.502375, 0.529153, -0.560235, 0.13681, 0.138333, 0.102661, 0.083624, 0.118897, 0.163, 0.148388, 0.271956, 0.138748, 0.116762, 0.119962, 0.08872, 0.339637, 0.297214, 0.166334]"
CN(C)c1cc(Nc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1,"[-0.217596, -0.063937, -0.216796, 0.363317, -0.422284, 0.329095, -0.375109, 0.231555, -0.180292, -0.085948, -0.121374, -0.081834, -0.192489, -0.351967, 0.499991, -0.536131, -0.187334, -0.202291, 0.568679, -0.568764, -0.148208, -0.201313, 0.353715, -0.500343, 0.095489, 0.105139, 0.107949, 0.098822, 0.11818, 0.105349, 0.121823, 0.298283, 0.119513, 0.106709, 0.103519, 0.104304, 0.12548, 0.121096, 0.118377, 0.111661, 0.110152, 0.125003, 0.110808]"
CN[C@@H]1[C@H](O)CO[C@@H]2C[C@](C[C@@H](N)C(=O)O)(C(=O)O)O[C@H]12,"[-0.187819, -0.383803, 0.020334, 0.174733, -0.573305, -0.014428, -0.28757, 0.158675, -0.270135, 0.170112, -0.26923, 0.080506, -0.681777, 0.644344, -0.555763, -0.533458, 0.580648, -0.511081, -0.516844, -0.330964, 0.098251, 0.100346, 0.068555, 0.105866, 0.230172, 0.073376, 0.047558, 0.352169, 0.088568, 0.055436, 0.04804, 0.112239, 0.131901, 0.102141, 0.113698, 0.084075, 0.296172, 0.293683, 0.435875, 0.395265, 0.05344]"
COc1cc(C)cc(C)c1C(C)N1CCCNCC1,"[-0.128964, -0.201656, 0.224338, -0.329285, 0.184558, -0.367691, -0.275855, 0.154189, -0.364953, -0.128008, 0.140788, -0.37769, -0.227135, -0.015484, -0.160722, 0.021149, -0.444273, -0.000596, -0.051743, 0.105475, 0.094583, 0.093395, 0.116084, 0.114837, 0.115974, 0.114499, 0.105962, 0.111788, 0.109694, 0.102869, 0.023115, 0.113608, 0.102104, 0.113332, 0.053007, 0.039645, 0.080197, 0.085989, 0.03174, 0.056285, 0.23455, 0.063082, 0.043382, 0.059796, 0.064044]"
NCC(CC(=O)NCC1CCCO1)c1ccccn1,"[-0.68659, 0.057177, -0.039564, -0.30028, 0.566742, -0.574874, -0.406388, -0.049702, 0.189531, -0.188297, -0.153703, 0.072927, -0.337406, 0.232896, -0.194788, -0.03827, -0.162174, 0.089346, -0.374493, 0.281876, 0.279156, 0.0614, 0.039842, 0.074191, 0.119135, 0.106698, 0.288955, 0.072905, 0.09096, 0.03305, 0.087279, 0.086777, 0.082276, 0.07638, 0.056104, 0.034304, 0.119941, 0.110788, 0.114817, 0.081074]"
NC(=O)c1nc(N)c2ccnc-2n1C1OC(CO)C(O)C1O,"[-0.665194, 0.556909, -0.54723, 0.238042, -0.495909, 0.472166, -0.621977, -0.198945, -0.254101, 0.022345, -0.438382, 0.282033, -0.137501, 0.231571, -0.325076, 0.086527, 0.06247, -0.540504, 0.135698, -0.58466, 0.119597, -0.55055, 0.359286, 0.361577, 0.358896, 0.350854, 0.124845, 0.104711, 0.074319, 0.053344, 0.073882, 0.049673, 0.364165, 0.071132, 0.344582, 0.073065, 0.388342]"
C#CCN1C(=N)[C@H](c2cccc(C)c2C)N=C1CC,"[-0.362427, 0.004843, 0.022547, -0.205416, 0.391062, -0.710796, 0.030903, 0.014475, -0.151264, -0.104744, -0.166787, 0.09619, -0.368149, 0.058386, -0.369714, -0.493325, 0.360797, -0.165032, -0.310077, 0.248904, 0.100527, 0.114715, 0.31979, 0.097046, 0.101827, 0.101648, 0.103147, 0.116528, 0.11776, 0.115372, 0.119404, 0.120657, 0.117969, 0.094317, 0.11126, 0.113142, 0.111343, 0.103174]"
CCNCc1ccoc1CN1CCOCC1(C)C,"[-0.355492, 0.068311, -0.418803, 0.0106, -0.056969, -0.242054, 0.001841, -0.162395, 0.138907, -0.088731, -0.221934, -0.076981, 0.041882, -0.284268, -0.017159, 0.265493, -0.399657, -0.411388, 0.099145, 0.099446, 0.100077, 0.035429, 0.055549, 0.240279, 0.073107, 0.042794, 0.134511, 0.111427, 0.070988, 0.090545, 0.066157, 0.078182, 0.041991, 0.064943, 0.076778, 0.050889, 0.119512, 0.100041, 0.117122, 0.11748, 0.116624, 0.105779]"
Fc1cncc(-c2cc3c(cc2)CC(C)(C)CC32N=C(N)OC2)c1,"[-0.153582, 0.261339, -0.055489, -0.298561, 0.016752, 0.057443, 0.049791, -0.164188, -0.003812, 0.073199, -0.146176, -0.147829, -0.226907, 0.238816, -0.390366, -0.385918, -0.250049, 0.229077, -0.635214, 0.622642, -0.70088, -0.313493, -0.006261, -0.224341, 0.11538, 0.092658, 0.106246, 0.108153, 0.106679, 0.086814, 0.094178, 0.109473, 0.101405, 0.107535, 0.110399, 0.105972, 0.10471, 0.09364, 0.091062, 0.352986, 0.356759, 0.081108, 0.079242, 0.149608]"
O=C1CC2(Oc3cc(OC)ccc3)CC(C1)CCC2,"[-0.500262, 0.540639, -0.366186, 0.328959, -0.303665, 0.30454, -0.353445, 0.286269, -0.216013, -0.131746, -0.291138, -0.036201, -0.279041, -0.254242, 0.061363, -0.307813, -0.159965, -0.109982, -0.224851, 0.115177, 0.141352, 0.149429, 0.107886, 0.095834, 0.096031, 0.117374, 0.104294, 0.118025, 0.096907, 0.101532, 0.056067, 0.119182, 0.108676, 0.074579, 0.073779, 0.071462, 0.075606, 0.1, 0.089589]"
CC(N)C(=O)c1cnc2ccc(Br)cc2c1,"[-0.389715, 0.141785, -0.712342, 0.410345, -0.444838, -0.087881, 0.115986, -0.361195, 0.202718, -0.132474, -0.110026, 0.115604, -0.12392, -0.174986, 0.048436, -0.084388, 0.120705, 0.121054, 0.110955, 0.052449, 0.293637, 0.284068, 0.094037, 0.129958, 0.128548, 0.132739, 0.118744]"
Cc1ccc(CNC(=O)c2c(C)c3c(O)nncn3c2C)cc1,"[-0.376251, 0.153953, -0.162013, -0.15087, 0.054359, -0.008574, -0.418761, 0.566759, -0.548232, -0.226627, 0.07475, -0.352466, -0.065657, 0.409797, -0.465975, -0.375598, -0.221011, 0.106561, -0.026302, 0.17238, -0.385806, -0.135908, -0.160266, 0.116451, 0.117349, 0.117773, 0.106981, 0.103605, 0.091462, 0.07976, 0.294189, 0.123956, 0.12656, 0.115722, 0.413408, 0.112881, 0.136313, 0.131184, 0.134602, 0.110849, 0.108713]"
O=c1c(CN2CCCCC2)coc(O)c1CN1CCCC1,"[-0.512594, 0.391341, -0.121372, -0.041291, -0.209414, -0.02394, -0.150217, -0.11904, -0.144384, -0.031141, 0.074703, -0.20735, 0.459877, -0.480295, -0.273536, -0.014441, -0.216455, -0.030096, -0.143893, -0.139381, -0.034938, 0.067324, 0.088226, 0.043391, 0.058884, 0.072424, 0.073695, 0.066914, 0.066107, 0.071607, 0.071568, 0.043616, 0.066324, 0.107584, 0.426344, 0.054148, 0.080609, 0.052235, 0.072331, 0.065225, 0.069737, 0.064903, 0.068586, 0.065434, 0.05064]"
O=c1n(C)c(=O)c2n(C)c(OCc3cc4c(cc3)cccc4)cc2n1C,"[-0.585562, 0.561305, -0.186457, -0.19988, 0.455964, -0.551874, -0.164988, -0.017835, -0.207172, 0.323343, -0.229759, 0.033206, 0.067049, -0.196187, 0.073271, 0.063971, -0.137378, -0.13871, -0.145066, -0.097075, -0.098709, -0.147352, -0.451406, 0.151433, -0.126219, -0.19541, 0.111924, 0.109752, 0.123021, 0.131571, 0.11523, 0.109423, 0.081811, 0.081967, 0.113605, 0.113808, 0.113286, 0.10915, 0.106342, 0.106566, 0.111068, 0.158241, 0.128609, 0.11159, 0.110531]"
FC(F)(F)C1=CC(=O)NC2C=C(NCC(C)C)C(C)=CC12,"[-0.248173, 0.75602, -0.237637, -0.244827, -0.091202, -0.213666, 0.581095, -0.574315, -0.455587, 0.177177, -0.30243, 0.175708, -0.422131, -0.021234, 0.103347, -0.366896, -0.363581, 0.096293, -0.362522, -0.203608, -0.02727, 0.153158, 0.319336, 0.042162, 0.127756, 0.254636, 0.068744, 0.04952, 0.045291, 0.104125, 0.103327, 0.102773, 0.106317, 0.102761, 0.103675, 0.11971, 0.123576, 0.117462, 0.103098, 0.09801]"
NN(c1ccccc1)C1CCN(CCc2ccccc2)CC1,"[-0.579982, -0.107377, 0.148877, -0.182186, -0.085805, -0.116378, -0.088354, -0.167621, 0.116436, -0.197663, -0.021865, -0.214917, -0.01845, -0.19294, 0.109662, -0.159756, -0.094732, -0.120099, -0.094089, -0.156864, -0.010882, -0.205521, 0.253674, 0.280382, 0.108367, 0.102721, 0.098866, 0.103577, 0.110108, 0.053088, 0.08876, 0.077484, 0.056321, 0.046388, 0.065083, 0.04306, 0.088543, 0.088657, 0.10778, 0.100921, 0.101995, 0.098767, 0.105424, 0.041225, 0.062619, 0.078777, 0.077922]"
C#CCNc1nc(CCN)nc2sc(C)c(C)c12,"[-0.382163, -0.001616, 0.044, -0.404726, 0.391086, -0.523056, 0.437452, -0.251126, 0.09062, -0.715604, -0.48218, 0.192609, -0.026021, 0.043797, -0.359994, 0.053124, -0.356271, -0.172285, 0.257636, 0.107249, 0.105541, 0.289466, 0.098208, 0.107757, 0.062182, 0.037543, 0.292625, 0.290886, 0.13664, 0.135141, 0.132914, 0.121465, 0.1211, 0.126002]"
Cc1ccc(C(O)CNC(=O)Nc2cc(C)ccc2C)cc1,"[-0.373341, 0.155442, -0.157743, -0.132728, 0.004426, 0.194263, -0.570601, -0.021819, -0.466032, 0.675712, -0.594571, -0.462986, 0.190715, -0.256081, 0.163524, -0.368668, -0.196054, -0.152097, 0.044386, -0.364683, -0.135643, -0.161648, 0.117348, 0.115572, 0.116649, 0.108033, 0.10121, 0.038271, 0.385184, 0.09321, 0.076516, 0.298419, 0.293354, 0.130316, 0.113092, 0.114584, 0.117489, 0.102553, 0.101228, 0.1257, 0.112499, 0.113637, 0.105124, 0.106235]"
CC1=CN2C(=NC(O)(c3ccc(C)cc3)C2CC(=O)N(C)C)C=C1,"[-0.36036, 0.046961, -0.039805, -0.053355, 0.355908, -0.64494, 0.403643, -0.590003, -0.018898, -0.118577, -0.167305, 0.157335, -0.373825, -0.167698, -0.109258, 0.047222, -0.310295, 0.508229, -0.565781, -0.09796, -0.218134, -0.218212, -0.222609, -0.084425, 0.117351, 0.112013, 0.110358, 0.120664, 0.386144, 0.104746, 0.104701, 0.1153, 0.116293, 0.114359, 0.107128, 0.103989, 0.097086, 0.121193, 0.11874, 0.100286, 0.102402, 0.116956, 0.118183, 0.099358, 0.106876, 0.132909, 0.115108]"
COc1cc2c(C#N)c(OC)nc3c2c(n1)NC1(CCCCC1)N3,"[-0.122014, -0.214766, 0.451434, -0.38825, 0.175836, -0.240159, 0.311746, -0.497489, 0.423765, -0.200689, -0.119876, -0.542104, 0.440139, -0.269416, 0.427813, -0.542023, -0.455573, 0.399788, -0.233668, -0.113312, -0.124969, -0.109428, -0.24273, -0.434078, 0.096814, 0.10725, 0.09834, 0.14764, 0.101657, 0.099097, 0.112133, 0.310015, 0.103278, 0.102017, 0.079364, 0.067419, 0.06798, 0.067483, 0.065721, 0.076726, 0.097538, 0.102004, 0.317545]"
Cc1c2c([o+]c3c1CCc1ccccc1-3)-c1ccccc1CC2,"[-0.385055, 0.187159, -0.048431, 0.243847, -0.109577, 0.244346, -0.045812, -0.146235, -0.170874, 0.105837, -0.150926, -0.043745, -0.097832, -0.095106, -0.062516, -0.063729, -0.092863, -0.097621, -0.043802, -0.149972, 0.10539, -0.171127, -0.142615, 0.158462, 0.141944, 0.143597, 0.104867, 0.107349, 0.101203, 0.109662, 0.122446, 0.113899, 0.120431, 0.115736, 0.115218, 0.119638, 0.113192, 0.122444, 0.10918, 0.101533, 0.104429, 0.106028]"
Clc1ccc2cnn(I)c2n1,"[-0.124165, 0.324425, -0.224992, -0.022025, -0.062898, -0.022948, -0.254396, -0.02189, 0.146392, 0.274621, -0.416315, 0.141175, 0.128313, 0.134703]"
Clc1ncc(CN(c2n(C)c(=N)sc2[N+]([O-])=O)CC)cc1,"[-0.136721, 0.294716, -0.360825, 0.080443, 0.025092, -0.064197, -0.173407, 0.248297, -0.083332, -0.20611, 0.361494, -0.680418, -0.023791, -0.170402, 0.596984, -0.434424, -0.420385, 0.029082, -0.361254, -0.077478, -0.195553, 0.097425, 0.070721, 0.106738, 0.116663, 0.120127, 0.129431, 0.339437, 0.074142, 0.084561, 0.124893, 0.113894, 0.106966, 0.123375, 0.143815]"
CCCCn1nnnc1CN1c2ccccc2NC(=O)C1(C)C,"[-0.32547, -0.069605, -0.15627, -0.045545, 0.072663, -0.167017, -0.097542, -0.29029, 0.221626, -0.084923, -0.20188, 0.094524, -0.181986, -0.106735, -0.113917, -0.193134, 0.14627, -0.394981, 0.50938, -0.552442, 0.200081, -0.407605, -0.400621, 0.100423, 0.102717, 0.101836, 0.067407, 0.070399, 0.092513, 0.06973, 0.094295, 0.107252, 0.098744, 0.11559, 0.110201, 0.107838, 0.10449, 0.121696, 0.324255, 0.132051, 0.125944, 0.122547, 0.126973, 0.140683, 0.107839]"
S(=O)(=O)(N(OC(=O)OCC)C(=O)OCC)C,"[1.234828, -0.541352, -0.548832, -0.252782, -0.193635, 0.728263, -0.546131, -0.296669, 0.128063, -0.367834, 0.665553, -0.564808, -0.290167, 0.132146, -0.364861, -0.535703, 0.071769, 0.074838, 0.119573, 0.121363, 0.121515, 0.07243, 0.069626, 0.120816, 0.11914, 0.11823, 0.200969, 0.196921, 0.206731]"
COc1cc(Br)cnc1N(C)C(=O)OC(C)(C)C,"[-0.128725, -0.172806, 0.168303, -0.231295, 0.08562, -0.115097, 0.011381, -0.325863, 0.232103, -0.245952, -0.204664, 0.686595, -0.579129, -0.34493, 0.454283, -0.439509, -0.436146, -0.424678, 0.115955, 0.102349, 0.101419, 0.138959, 0.106289, 0.101988, 0.109979, 0.113724, 0.12366, 0.129863, 0.125525, 0.124254, 0.121697, 0.129799, 0.121436, 0.121262, 0.12235]"
CC(C)(N)c1nc2cccc(F)c2n1-c1ccccc1N,"[-0.399464, 0.327702, -0.401862, -0.709607, 0.238085, -0.484983, 0.170554, -0.18793, -0.082226, -0.253724, 0.227437, -0.148869, -0.041911, -0.087112, 0.042656, -0.138004, -0.138231, -0.073434, -0.217845, 0.241725, -0.638372, 0.112333, 0.121888, 0.125143, 0.125912, 0.11499, 0.112073, 0.287158, 0.287981, 0.123445, 0.108708, 0.140153, 0.120858, 0.103648, 0.106897, 0.122714, 0.329364, 0.312151]"
COC(=O)CC=NNC1=NC(=O)/C(=C/C(=O)O)S1,"[-0.127597, -0.257253, 0.628847, -0.535699, -0.324076, 0.127706, -0.186267, -0.173925, 0.351875, -0.550451, 0.553972, -0.484499, -0.006547, -0.246568, 0.690272, -0.553235, -0.539903, -0.006038, 0.11398, 0.106014, 0.106685, 0.156997, 0.154712, 0.097593, 0.322087, 0.156257, 0.425062]"
COc1nn(C)cc1C(=O)Oc1ccc2c(c1)ncn2C,"[-0.128745, -0.187158, 0.351129, -0.457257, 0.236259, -0.250548, -0.063326, -0.306803, 0.617035, -0.512951, -0.30031, 0.259357, -0.206346, -0.156267, 0.056377, 0.163882, -0.273886, -0.464322, 0.117609, 0.003339, -0.224099, 0.113038, 0.102274, 0.101682, 0.138271, 0.123836, 0.121149, 0.147132, 0.137547, 0.118012, 0.15208, 0.11724, 0.116249, 0.112505, 0.126017]"
COC(=O)C1C2CC(=O)C(c3ccccc32)C1C(=O)OC,"[-0.125233, -0.250098, 0.591004, -0.524963, -0.169139, -0.004568, -0.302029, 0.500574, -0.476046, -0.154655, 0.036514, -0.132646, -0.103555, -0.097108, -0.139112, 0.032037, -0.142077, 0.591131, -0.518882, -0.245826, -0.123627, 0.10368, 0.11212, 0.105951, 0.108679, 0.085184, 0.136098, 0.129577, 0.107273, 0.112317, 0.105327, 0.104582, 0.108673, 0.118053, 0.105276, 0.103173, 0.112341]"
Cc1cc(Sc2ncccc2Br)n(C)n1,"[-0.376707, 0.251342, -0.325403, 0.039264, -0.057818, 0.158721, -0.331925, 0.104519, -0.138804, -0.072314, 0.019841, -0.072033, 0.179742, -0.254266, -0.381297, 0.12788, 0.124294, 0.125113, 0.16044, 0.093025, 0.129333, 0.128874, 0.140375, 0.105923, 0.121883]"
CCOc1cc(C)c(C(O)(CC)CC(=O)O)cc1C,"[-0.371879, 0.116451, -0.244922, 0.206924, -0.308601, 0.149353, -0.366391, -0.096632, 0.342767, -0.560829, -0.156922, -0.316644, -0.390606, 0.719937, -0.564472, -0.563785, -0.177476, 0.040255, -0.35257, 0.117928, 0.116193, 0.110138, 0.067032, 0.053138, 0.11666, 0.105865, 0.115192, 0.115577, 0.370525, 0.089719, 0.085451, 0.098787, 0.099416, 0.105362, 0.132705, 0.133599, 0.418853, 0.102883, 0.11253, 0.115683, 0.112807]"
CN(C)CCNCC1CC(c2ccccc2)(c2ccccc2)C(=O)O1,"[-0.229891, -0.141564, -0.227255, -0.051882, -0.008645, -0.423502, -0.055524, 0.199452, -0.254276, -0.043796, 0.063344, -0.131572, -0.08989, -0.100042, -0.096021, -0.142991, 0.071001, -0.135418, -0.092876, -0.107894, -0.088112, -0.15078, 0.568405, -0.512569, -0.300776, 0.097749, 0.097138, 0.072663, 0.072112, 0.095178, 0.098652, 0.043272, 0.070558, 0.071134, 0.043256, 0.244719, 0.082811, 0.063228, 0.052802, 0.112471, 0.108003, 0.112726, 0.107929, 0.102962, 0.105225, 0.102722, 0.104465, 0.102951, 0.102497, 0.104273, 0.111581]"
Cc1nn(-c2ccccc2)c(Cl)c1Br,"[-0.38209, 0.226383, -0.34096, 0.085595, 0.149949, -0.169521, -0.074719, -0.101653, -0.078308, -0.158909, 0.100971, -0.04238, -0.143383, -0.050573, 0.132136, 0.131437, 0.140363, 0.120758, 0.108803, 0.108479, 0.112084, 0.125538]"
CC(C)C(Oc1ccccc1C#N)C(=O)Nn1cnc2ccccc12,"[-0.363105, 0.086506, -0.370736, 0.02387, -0.221193, 0.250978, -0.228981, -0.032024, -0.13148, -0.081347, -0.060315, 0.300096, -0.452168, 0.475815, -0.470611, -0.356157, 0.046501, 0.130819, -0.423979, 0.150436, -0.147908, -0.11156, -0.095232, -0.171615, 0.060744, 0.107723, 0.114745, 0.115732, 0.078422, 0.123418, 0.108039, 0.099768, 0.080016, 0.115164, 0.115218, 0.116513, 0.126988, 0.308191, 0.127469, 0.126462, 0.10697, 0.107975, 0.11383]"
s1c2nc3c(cc2c2ncnc(NCCO)c12)CSC(C)(C)C3,"[0.012818, 0.16895, -0.388312, 0.240368, 0.015337, -0.089259, -0.052397, 0.217282, -0.437404, 0.263398, -0.45026, 0.386463, -0.359937, -0.028077, 0.088028, -0.545405, -0.189826, -0.171086, -0.193206, 0.23953, -0.379331, -0.388377, -0.262717, 0.124127, 0.077871, 0.280095, 0.087383, 0.071186, 0.073729, 0.053698, 0.371913, 0.129439, 0.105961, 0.123093, 0.117861, 0.116802, 0.119904, 0.116705, 0.115456, 0.109007, 0.109192]"
NC(=O)c1[nH]nc([C@H]2N[C@H](CO)[C@H](O)[C@@H]2O)c1N,"[-0.708648, 0.588875, -0.590357, -0.128523, -0.127685, -0.282113, 0.012742, 0.077295, -0.462505, 0.043519, 0.073912, -0.554451, 0.13691, -0.550241, 0.159755, -0.565006, 0.164769, -0.631505, 0.34155, 0.360233, 0.307536, 0.070219, 0.250688, 0.063211, 0.044326, 0.059472, 0.346465, 0.04475, 0.389666, 0.038656, 0.379397, 0.327557, 0.319534]"
O=C1CCCCN1Cn1nnnc1C=Cc1ccccc1,"[-0.568359, 0.53802, -0.251719, -0.097284, -0.160738, -0.02127, -0.193646, 0.054777, 0.034871, -0.120958, -0.099857, -0.323359, 0.257338, -0.204278, -0.055251, 0.087961, -0.137746, -0.095, -0.093953, -0.092942, -0.137559, 0.117126, 0.114053, 0.069132, 0.079437, 0.068201, 0.084659, 0.068214, 0.087667, 0.100875, 0.10043, 0.13054, 0.117495, 0.112772, 0.107799, 0.104667, 0.107751, 0.110132]"
CCO/C(O)=C1/C(C)=NC(SCC(=O)O)=C(C#N)C1c1ccco1,"[-0.382577, 0.10858, -0.246368, 0.504941, -0.468518, -0.299365, 0.378199, -0.409674, -0.436874, 0.1773, -0.05653, -0.302555, 0.722834, -0.590129, -0.558259, -0.148842, 0.300211, -0.523408, -0.016718, 0.18712, -0.25187, -0.206691, 0.00993, -0.169672, 0.137848, 0.115772, 0.132, 0.096639, 0.07601, 0.432412, 0.141442, 0.136443, 0.124733, 0.151351, 0.182249, 0.436315, 0.095489, 0.153359, 0.146714, 0.12016]"
COC(=O)c1ncsc1S(=O)(=O)N(C)C,"[-0.124911, -0.233592, 0.551169, -0.493566, 0.073825, -0.285119, 0.026992, 0.161098, -0.211717, 1.099971, -0.542847, -0.537734, -0.206769, -0.214732, -0.21806, 0.107921, 0.1131, 0.107444, 0.157304, 0.123633, 0.126816, 0.084358, 0.124654, 0.11719, 0.093571]"
COc1ccc(C(CC#N)C2CCOC(C)(C)C2)cc1,"[-0.130964, -0.219792, 0.25685, -0.236974, -0.117785, 0.036186, -0.027499, -0.196837, 0.336884, -0.483521, 0.014024, -0.20783, 0.075196, -0.338192, 0.382742, -0.432726, -0.421319, -0.261845, -0.122515, -0.211328, 0.109604, 0.095952, 0.094571, 0.119329, 0.106943, 0.06828, 0.130777, 0.125322, 0.056381, 0.083033, 0.085235, 0.06368, 0.045836, 0.110944, 0.123739, 0.123291, 0.116398, 0.118684, 0.116593, 0.094768, 0.087072, 0.103794, 0.127019]"
CC(C)c1cccc(S(N)(=O)=O)c1OC1CC1,"[-0.362087, 0.091696, -0.359782, 0.001016, -0.109616, -0.099463, -0.08827, -0.204492, 1.254176, -0.797705, -0.590787, -0.588734, 0.202125, -0.274472, 0.165503, -0.281793, -0.259674, 0.104662, 0.104851, 0.109882, 0.055368, 0.110797, 0.107464, 0.102187, 0.112618, 0.113439, 0.108192, 0.358926, 0.351076, 0.074577, 0.123075, 0.117337, 0.116981, 0.130927]"
S(=O)(=O)(c1ccc(OC)cc1)CC(CS)(C)C,"[1.092594, -0.586332, -0.585717, -0.153758, -0.047474, -0.239123, 0.287048, -0.205537, -0.134688, -0.208926, -0.055099, -0.366058, 0.270485, -0.157531, -0.256759, -0.396728, -0.397004, 0.123045, 0.130534, 0.10103, 0.114091, 0.100408, 0.1382, 0.117789, 0.13597, 0.13633, 0.097845, 0.097742, 0.14656, 0.113996, 0.121987, 0.114491, 0.122343, 0.114745, 0.1135]"
CCOC(=O)C=C(C)Nc1ccnn1-c1ccccc1,"[-0.362507, 0.123189, -0.310697, 0.615024, -0.576259, -0.501828, 0.387794, -0.415571, -0.397138, 0.240104, -0.310492, 0.004532, -0.306243, 0.057461, 0.14899, -0.167309, -0.077552, -0.103298, -0.078174, -0.160893, 0.112035, 0.112863, 0.11119, 0.059633, 0.059136, 0.146316, 0.124028, 0.151941, 0.149386, 0.31125, 0.164628, 0.122393, 0.115232, 0.10947, 0.107612, 0.111053, 0.122702]"
Cc1c(O)cc(N)c2c1CN1CC(O)CC1C2O,"[-0.337331, -0.082205, 0.277452, -0.497304, -0.375042, 0.294045, -0.664888, -0.174684, 0.023136, -0.058854, -0.227759, -0.086519, 0.264319, -0.586672, -0.263467, 0.064101, 0.198138, -0.530731, 0.116939, 0.098326, 0.118268, 0.38174, 0.138354, 0.3058, 0.311959, 0.075122, 0.052049, 0.078484, 0.073032, 0.018958, 0.3752, 0.07917, 0.09567, 0.04457, 0.030095, 0.370527]"
CCOc1cc(CO)c(Cl)cc1OCC(N)=O,"[-0.365259, 0.119172, -0.225385, 0.145687, -0.259994, -0.004035, 0.08987, -0.526143, 0.095023, -0.133584, -0.263794, 0.160886, -0.210395, -0.087175, 0.611973, -0.700501, -0.602352, 0.115407, 0.118157, 0.119973, 0.060553, 0.063957, 0.117767, 0.07949, 0.053296, 0.370552, 0.150412, 0.103331, 0.108486, 0.359427, 0.335199]"
[S+]1(=O)(O)N=C(Oc2cc(C)ccc2)c2c1cccc2,"[1.225241, -0.448615, -0.52691, -0.559702, 0.483116, -0.169018, 0.247108, -0.260275, 0.19291, -0.383564, -0.161405, -0.055353, -0.209166, -0.039094, -0.151935, -0.016576, -0.054831, -0.022626, -0.051755, 0.494189, 0.145051, 0.130032, 0.12806, 0.124839, 0.120108, 0.118358, 0.141271, 0.142321, 0.139498, 0.131629, 0.147096]"
n1c2nc(C)ccc2c(NN)cc1-c1ccccc1,"[-0.457678, 0.357724, -0.446433, 0.34658, -0.408002, -0.209856, -0.06029, -0.113155, 0.214563, -0.242147, -0.52674, -0.313684, 0.262107, 0.031364, -0.130503, -0.097126, -0.098107, -0.093108, -0.115615, 0.129597, 0.129883, 0.129435, 0.126995, 0.104848, 0.269529, 0.28378, 0.278643, 0.121064, 0.105684, 0.102974, 0.102885, 0.105847, 0.108945]"
c1ccc(COCC23NC(Cc4ccccc42)c2ccccc23)cc1,"[-0.109896, -0.098769, -0.133545, 0.054833, 0.006392, -0.245563, 0.001015, 0.171636, -0.522569, 0.124342, -0.210428, 0.069954, -0.160606, -0.109103, -0.114788, -0.14126, -0.011052, 0.00453, -0.150734, -0.112747, -0.117289, -0.136199, -0.008865, -0.150717, -0.097958, 0.109352, 0.109785, 0.112324, 0.081554, 0.066953, 0.071614, 0.057778, 0.262067, 0.076378, 0.096135, 0.097802, 0.111745, 0.104812, 0.102891, 0.087513, 0.11569, 0.103647, 0.103698, 0.108901, 0.110956, 0.107794]"
CS[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)CS)C1,"[-0.349904, -0.119879, 0.009361, -0.184005, -0.000748, 0.641377, -0.545917, -0.550042, -0.196328, 0.486137, -0.557431, -0.048741, -0.344522, -0.116906, -0.26028, -0.047706, 0.125594, 0.128823, 0.151423, 0.088369, 0.110411, 0.110186, 0.107646, 0.42378, 0.074142, 0.123781, 0.114466, 0.113647, 0.100878, 0.12009, 0.141631, 0.073679, 0.076986]"
O1c2c(cccc2)C2NC(NC#N)=NC1(C)C2CC,"[-0.297647, 0.241853, -0.09572, -0.119272, -0.139083, -0.074779, -0.209462, 0.130682, -0.484503, 0.537516, -0.403284, 0.453291, -0.523508, -0.585835, 0.455168, -0.430592, -0.145563, -0.086638, -0.327644, 0.105587, 0.103651, 0.106509, 0.130603, 0.072176, 0.300025, 0.339097, 0.130462, 0.131015, 0.136889, 0.09526, 0.070755, 0.073676, 0.101625, 0.104575, 0.103115]"
ClCCN(P1(=O)OCCC2N1CCCC2)CCCl,"[-0.160358, -0.064012, -0.001729, -0.414928, 1.214384, -0.707159, -0.396034, 0.100082, -0.235913, 0.159849, -0.431469, 0.008216, -0.141514, -0.120254, -0.178944, -0.003407, -0.057923, -0.156118, 0.090288, 0.084781, 0.103452, 0.066081, 0.038686, 0.070771, 0.100714, 0.103064, 0.021812, 0.04142, 0.07697, 0.075443, 0.088564, 0.061497, 0.07109, 0.084983, 0.072911, 0.080355, 0.066354, 0.095302, 0.092691]"
N=C(N)C[C@@H](c1ccccc1)N1CCCC[C@H]1CO,"[-0.787268, 0.547894, -0.68138, -0.304634, 0.086589, 0.052755, -0.135521, -0.091633, -0.105547, -0.08866, -0.137488, -0.25081, -0.013197, -0.160237, -0.117642, -0.170115, 0.069713, 0.06414, -0.522156, 0.302421, 0.32777, 0.301758, 0.117113, 0.100583, 0.053827, 0.098739, 0.102857, 0.103861, 0.104258, 0.106665, 0.044573, 0.07254, 0.076075, 0.068846, 0.067659, 0.062525, 0.066718, 0.077659, 0.053502, 0.062067, 0.034872, 0.338308]"
CC(C)(C)C#CC(N1CCOCC1)N1CCOCC1,"[-0.38537, 0.308558, -0.383164, -0.378716, -0.105213, -0.193935, 0.225958, -0.235029, -0.070019, 0.046013, -0.310519, 0.051292, -0.067072, -0.229144, -0.077135, 0.042778, -0.30247, 0.044403, -0.079603, 0.114726, 0.114505, 0.114617, 0.114445, 0.114037, 0.113956, 0.112531, 0.111025, 0.11238, 0.044101, 0.065561, 0.086423, 0.065854, 0.04084, 0.048749, 0.072837, 0.07076, 0.060146, 0.057413, 0.080149, 0.073482, 0.049621, 0.073865, 0.050116, 0.057689, 0.078558]"
Cc1nscc1C(=O)OC(c1nccn1C)C(C)C,"[-0.40041, 0.333476, -0.41828, 0.226791, -0.147833, -0.175705, 0.592564, -0.512596, -0.289272, 0.095472, 0.193816, -0.398329, -0.059818, -0.140557, 0.027288, -0.231843, 0.085683, -0.367178, -0.359863, 0.139518, 0.141404, 0.13637, 0.172631, 0.066114, 0.115661, 0.130331, 0.121907, 0.126821, 0.111138, 0.054703, 0.10859, 0.10333, 0.112469, 0.10158, 0.10338, 0.100647]"
O=C1C(C#N)=C[C@]2(C)C3=CC(=O)CC[C@]3(C=O)CC[C@H]2C1(C)C,"[-0.427474, 0.408778, -0.088061, 0.2952, -0.434043, -0.03235, 0.115505, -0.374675, 0.071476, -0.312148, 0.501418, -0.495874, -0.266326, -0.14903, 0.02036, 0.327244, -0.386496, -0.172139, -0.145268, -0.06833, 0.096295, -0.376252, -0.372361, 0.127789, 0.128812, 0.136996, 0.129374, 0.140168, 0.127486, 0.116761, 0.099208, 0.097231, 0.046627, 0.094934, 0.075904, 0.08317, 0.083291, 0.062223, 0.116493, 0.117173, 0.117344, 0.12169, 0.130211, 0.111667]"
CC1(c2ccccc2F)CC2(CCN1)OCCO2,"[-0.411542, 0.304549, -0.096214, -0.100495, -0.127261, -0.069117, -0.231902, 0.254942, -0.152217, -0.345532, 0.470158, -0.271626, 0.044649, -0.475024, -0.357594, 0.044181, 0.038383, -0.348912, 0.111647, 0.117834, 0.114508, 0.105236, 0.107348, 0.104868, 0.134642, 0.113711, 0.105791, 0.10478, 0.109601, 0.046123, 0.059609, 0.238694, 0.065552, 0.059563, 0.07447, 0.056599]"
Cn1nc2n(c1=O)CCN(CC(O)COCc1ccco1)C2,"[-0.22322, -0.011533, -0.398347, 0.27572, -0.189583, 0.524501, -0.568774, -0.022707, -0.057703, -0.184564, -0.087516, 0.194168, -0.574808, -0.035189, -0.281667, -0.011835, 0.174791, -0.235772, -0.189076, 0.031242, -0.176351, -0.109809, 0.110058, 0.122216, 0.121356, 0.090115, 0.066477, 0.065906, 0.082345, 0.06652, 0.095176, 0.026336, 0.377814, 0.079434, 0.065716, 0.08266, 0.088466, 0.155879, 0.143394, 0.120245, 0.113297, 0.084626]"
CN1CC=C(Cc2ccccc2Br)C1=N,"[-0.211696, -0.155427, -0.040187, -0.137937, -0.018077, -0.185264, 0.068479, -0.138452, -0.093755, -0.091337, -0.144237, 0.057798, -0.132668, 0.37545, -0.773503, 0.106116, 0.101914, 0.094605, 0.098656, 0.091418, 0.131703, 0.11563, 0.099379, 0.118633, 0.11075, 0.118803, 0.12533, 0.307876]"
Clc1c([N+]([O-])=O)c([N+]([O-])=O)c2[nH]c(=O)c(=O)[nH]c2c1,"[-0.043996, 0.109488, -0.03434, 0.569712, -0.341949, -0.341574, -0.046226, 0.586624, -0.364966, -0.331415, 0.149665, -0.354984, 0.45266, -0.455919, 0.444628, -0.473394, -0.362382, 0.186091, -0.20227, 0.331686, 0.353116, 0.169742]"
Fc1c(-c2ccc(F)cc2)ccc(C(F)(F)C(=O)N)c1,"[-0.147974, 0.265635, -0.046445, 0.048212, -0.105276, -0.230249, 0.302054, -0.167024, -0.221388, -0.102134, -0.103856, -0.126383, -0.037879, 0.402133, -0.208952, -0.209518, 0.489182, -0.520494, -0.66858, -0.229862, 0.116776, 0.144695, 0.140404, 0.116455, 0.119951, 0.117146, 0.359522, 0.355467, 0.148382]"
CNC(=O)Oc1ccc2c(c1)C1CCN(C)C1N2C,"[-0.153096, -0.42856, 0.715368, -0.629639, -0.317175, 0.234482, -0.203066, -0.192479, 0.127079, 0.003401, -0.234291, -0.053037, -0.168431, -0.027338, -0.2168, -0.231191, 0.160614, -0.172252, -0.21169, 0.089347, 0.107495, 0.100364, 0.324451, 0.130281, 0.114758, 0.139891, 0.078135, 0.085376, 0.072903, 0.05767, 0.078518, 0.099535, 0.076429, 0.096027, 0.051953, 0.106478, 0.082674, 0.105819]"
Cc1cc(Br)c(Cl)c2sc(CN)nc12,"[-0.359676, 0.130742, -0.197559, 0.055143, -0.097252, 0.059867, -0.080752, -0.066663, -0.00939, 0.191414, 0.008805, -0.65611, -0.36839, 0.122938, 0.123994, 0.120544, 0.124688, 0.13232, 0.09631, 0.096058, 0.287191, 0.285777]"
O=c1[nH]cnc2c([C@H]3N[C@H](CO)[C@H](O)C3(F)F)c[nH]c12,"[-0.614649, 0.49931, -0.366705, 0.253712, -0.440752, 0.133772, -0.109029, 0.016859, -0.469982, 0.070096, 0.078714, -0.574202, 0.06859, -0.534538, 0.475097, -0.250869, -0.241534, -0.014756, -0.202983, -0.065755, 0.352453, 0.101167, 0.081929, 0.25213, 0.070261, 0.051788, 0.067203, 0.367118, 0.079267, 0.394814, 0.138425, 0.333051]"
Cn1ncnc1NC(=O)c1sccc1OC(F)F,"[-0.233653, 0.121926, -0.358434, 0.153108, -0.512077, 0.399127, -0.449328, 0.568513, -0.51291, -0.254027, 0.157022, -0.143485, -0.21403, 0.253318, -0.333829, 0.610749, -0.218558, -0.224601, 0.127092, 0.129715, 0.124677, 0.119742, 0.312825, 0.163427, 0.159521, 0.054173]"
Cn1c2c(c3cc(O)c(Br)cc13)COC2,"[-0.215439, 0.00239, 0.0565, -0.145858, 0.011968, -0.286399, 0.264221, -0.491728, -0.002793, -0.121232, -0.215854, 0.080741, 0.059312, -0.303534, 0.015326, 0.128679, 0.110926, 0.11241, 0.136605, 0.402042, 0.132733, 0.061658, 0.062018, 0.071966, 0.073342]"
O=C1C[C@H]2OCC[C@@H]3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,"[-0.537923, 0.540141, -0.331051, 0.188057, -0.317561, 0.076326, -0.20688, -0.008263, -0.052394, -0.235027, -0.026596, -0.203922, 0.03415, -0.031316, -0.12964, -0.125467, -0.090156, -0.188143, 0.156427, -0.226262, 0.056307, -0.122143, 0.000165, -0.209742, 0.101994, 0.130118, 0.140447, 0.02968, 0.044853, 0.061221, 0.075847, 0.092845, 0.050113, 0.041102, 0.072787, 0.058108, 0.052151, 0.091957, 0.09721, 0.10716, 0.100359, 0.10481, 0.126253, 0.05325, 0.078558, 0.059695, 0.093956, 0.090574, 0.035865]"
NCc1cc(N)nc(I)c1,"[-0.670744, 0.030658, 0.1663, -0.343419, 0.477307, -0.672678, -0.460591, 0.241458, -0.129566, -0.277441, 0.282725, 0.285637, 0.07892, 0.049327, 0.135627, 0.343104, 0.33915, 0.124227]"
N#CC1(c2cncc(C3(C#N)CCCC3)n2)CCCC1,"[-0.453476, 0.278913, 0.067268, 0.164628, 0.008242, -0.259297, 0.00857, 0.167505, 0.065356, 0.278876, -0.453334, -0.163053, -0.121839, -0.110526, -0.17543, -0.307365, -0.165719, -0.118326, -0.112841, -0.171748, 0.10908, 0.10802, 0.095766, 0.093897, 0.076984, 0.073963, 0.075957, 0.073457, 0.095673, 0.094128, 0.093472, 0.096657, 0.072647, 0.076317, 0.075867, 0.073788, 0.094501, 0.093425]"
CC(C)(C(=O)O)n1c(-c2ccccc2)c(-c2ccccc2)oc1=O,"[-0.396585, 0.220412, -0.409316, 0.609221, -0.536865, -0.518241, -0.2275, 0.028435, 0.060824, -0.119682, -0.086609, -0.090464, -0.087105, -0.128182, 0.080061, 0.040768, -0.130406, -0.095613, -0.104704, -0.091288, -0.12951, -0.256055, 0.646785, -0.563318, 0.127587, 0.129238, 0.139372, 0.130922, 0.133026, 0.129536, 0.423488, 0.11371, 0.106451, 0.107704, 0.106825, 0.114855, 0.115134, 0.107553, 0.10303, 0.103512, 0.092996]"
CNc1cc(OC2CC2)cc(I)n1,"[-0.164105, -0.348171, 0.415245, -0.397647, 0.345842, -0.236051, 0.165407, -0.268202, -0.263954, -0.371601, 0.266128, -0.125942, -0.474417, 0.087958, 0.096218, 0.113418, 0.293191, 0.144629, 0.072746, 0.133325, 0.121467, 0.124163, 0.129355, 0.140999]"
CCOC(=O)c1ncc2n1CCN(C(=O)OC(C)(C)C)C2,"[-0.36019, 0.123414, -0.267576, 0.526006, -0.540716, 0.080705, -0.380489, -0.088665, 0.099752, -0.006508, -0.054651, -0.040124, -0.242194, 0.67526, -0.588631, -0.356968, 0.45158, -0.435293, -0.433991, -0.420509, -0.056246, 0.117751, 0.116506, 0.112734, 0.067835, 0.065247, 0.129691, 0.096092, 0.10896, 0.105437, 0.078413, 0.126946, 0.122622, 0.128173, 0.121987, 0.124343, 0.127478, 0.121472, 0.121505, 0.121012, 0.112961, 0.088867]"
CCN1CCN(C2=NCCN2S(=O)(=O)CC)CC1,"[-0.352531, 0.017575, -0.227498, -0.057696, -0.03742, -0.21998, 0.433638, -0.497154, 0.018309, -0.030832, -0.379926, 1.164008, -0.579326, -0.546978, -0.255548, -0.302916, -0.0415, -0.039225, 0.106316, 0.108564, 0.101781, 0.06284, 0.035074, 0.057954, 0.080457, 0.085706, 0.067747, 0.077577, 0.075811, 0.086576, 0.074476, 0.138392, 0.13544, 0.116545, 0.126562, 0.117974, 0.069898, 0.08045, 0.075167, 0.053692]"
O=C(Nc1nc2ccccc2[nH]1)c1cn2cc(Cl)ccc2n1,"[-0.53269, 0.532923, -0.426653, 0.505959, -0.548353, 0.154516, -0.170781, -0.119773, -0.116355, -0.19031, 0.146141, -0.391129, 0.032716, -0.124606, 0.069457, -0.07973, 0.100205, -0.103391, -0.124972, -0.156717, 0.287823, -0.460057, 0.332325, 0.121783, 0.102797, 0.102992, 0.121366, 0.342909, 0.152091, 0.150097, 0.137137, 0.152281]"
O1O[C@]23[C@H]4O[C@@]1(C)CC[C@@H]2[C@H](C)CC[C@@H]3[C@@]1(OC1)[C@@H](OO)O4,"[-0.199546, -0.131575, 0.111887, 0.292147, -0.384676, 0.471689, -0.446415, -0.256441, -0.139127, -0.086096, 0.06357, -0.366222, -0.155021, -0.14205, -0.100818, 0.13801, -0.281406, -0.092388, 0.239722, -0.129214, -0.383498, -0.346532, 0.057452, 0.142367, 0.148302, 0.133678, 0.101232, 0.107568, 0.085568, 0.076105, 0.067434, 0.048928, 0.10499, 0.105228, 0.10599, 0.074328, 0.076528, 0.076068, 0.081308, 0.097071, 0.105411, 0.110336, 0.043629, 0.374478]"
N#CC1CCCN1S(=O)(=O)c1ccccc1Cl,"[-0.440072, 0.270075, 0.103695, -0.160779, -0.131561, -0.002835, -0.339408, 1.121178, -0.550754, -0.550125, -0.169578, -0.062611, -0.097193, -0.041671, -0.156498, 0.159688, -0.091613, 0.093201, 0.100352, 0.10727, 0.093084, 0.089692, 0.074733, 0.074335, 0.132129, 0.120502, 0.116105, 0.138658]"
O1C(C)(C)C(O)=C(C=Nc2ccc(O)cc2)C1(C)C,"[-0.355696, 0.298576, -0.423575, -0.423004, 0.222192, -0.426123, -0.222962, 0.145355, -0.349536, 0.174241, -0.161481, -0.21268, 0.315384, -0.510953, -0.250745, -0.140041, 0.369805, -0.420077, -0.425223, 0.116782, 0.125175, 0.133422, 0.133191, 0.117048, 0.12545, 0.39324, 0.057324, 0.111455, 0.129132, 0.397615, 0.127132, 0.116519, 0.122039, 0.114664, 0.117034, 0.117661, 0.118557, 0.123102]"
S(=O)(=O)(c1ccccc1)C(=[N+]=[N-])C(=O)CN1C(=O)CCC1,"[1.028452, -0.563522, -0.525911, -0.114252, -0.083835, -0.091989, -0.065893, -0.074711, -0.069985, -0.285895, 0.329043, -0.059041, 0.438536, -0.463292, -0.143127, -0.160699, 0.51761, -0.554685, -0.258169, -0.124314, -0.030078, 0.12144, 0.117247, 0.112605, 0.116019, 0.111533, 0.130888, 0.107568, 0.118278, 0.116983, 0.084707, 0.080032, 0.075034, 0.063423]"
CN(C)S(=O)(=O)N1CC2(COC(C)(C)OC2)C1,"[-0.215097, -0.235613, -0.212999, 1.173551, -0.58779, -0.58399, -0.31195, -0.058186, 0.055863, 0.022575, -0.350947, 0.540059, -0.468105, -0.468953, -0.351148, 0.025846, -0.061593, 0.097457, 0.107156, 0.120289, 0.095152, 0.118287, 0.117895, 0.086063, 0.092356, 0.058683, 0.088245, 0.128494, 0.131659, 0.133672, 0.130367, 0.136601, 0.126469, 0.055289, 0.084204, 0.085517, 0.094623]"
O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2o1,"[-0.509402, 0.582755, -0.247654, 0.298831, -0.378162, 0.377167, -0.482485, -0.236368, -0.074325, -0.066812, -0.024901, -0.196192, 0.396359, -0.438658, 0.126252, -0.143101, -0.11546, -0.090413, -0.198092, 0.184415, -0.231545, 0.166662, 0.419097, 0.139773, 0.124201, 0.134021, 0.127334, 0.109567, 0.109152, 0.137984]"
CC1=CCC(=O)Nc2c1cnn2-c1ccc(Cl)cc1,"[-0.362403, 0.124793, -0.176601, -0.249539, 0.601509, -0.557431, -0.442343, 0.223024, -0.151891, -0.028969, -0.312303, 0.034684, 0.147239, -0.154912, -0.135685, 0.151851, -0.131188, -0.13989, -0.12945, 0.115652, 0.120369, 0.119139, 0.10559, 0.128153, 0.115497, 0.317459, 0.127759, 0.135797, 0.13263, 0.13786, 0.1336]"
O=C(ON1C(C)(C)CC(=O)CC1(C)C)c1occc1,"[-0.499673, 0.512066, -0.205474, -0.106732, 0.294403, -0.410661, -0.412572, -0.345116, 0.533977, -0.500237, -0.350826, 0.292135, -0.414774, -0.403486, 0.03867, -0.120408, 0.058583, -0.199631, -0.16137, 0.120715, 0.117731, 0.118491, 0.115273, 0.117726, 0.125573, 0.135701, 0.134993, 0.13022, 0.131293, 0.119144, 0.114083, 0.12396, 0.115219, 0.127223, 0.122925, 0.128572, 0.149171, 0.153111]"
Brc1cc2c(o1)C(c1ncco1)COC2,"[-0.069307, 0.193796, -0.279212, -0.049341, 0.151355, -0.172815, -0.163238, 0.371638, -0.429285, -0.054613, -0.003136, -0.18229, 0.042459, -0.283617, 0.051996, 0.169891, 0.124634, 0.136206, 0.132267, 0.091558, 0.065349, 0.089636, 0.066069]"
O=S1(=O)CCCN1Cc1nnc(-c2ccccc2)o1,"[-0.590175, 1.179256, -0.575642, -0.30203, -0.131804, -0.026561, -0.309068, -0.106678, 0.360996, -0.298123, -0.28881, 0.327485, -0.005514, -0.109893, -0.094442, -0.081494, -0.092332, -0.097146, -0.22369, 0.147179, 0.156247, 0.104562, 0.090756, 0.072843, 0.094171, 0.132245, 0.104246, 0.111018, 0.112444, 0.109883, 0.114121, 0.11595]"
S1C(=NC#N)N(c2ccc(OCC)cc2)C(=O)C1,"[-0.003066, 0.32666, -0.387199, 0.441833, -0.548033, -0.204794, 0.145121, -0.135597, -0.199149, 0.267672, -0.247482, 0.117132, -0.362539, -0.231697, -0.121683, 0.565246, -0.473489, -0.287965, 0.132268, 0.138275, 0.059769, 0.059217, 0.117163, 0.116247, 0.114263, 0.124573, 0.13259, 0.172632, 0.172031]"
O=C(OC)C1=C2C(OCCC2)C2C1c1c(cccc1)C(OC)C2C,"[-0.522756, 0.594526, -0.261226, -0.131159, -0.157965, 0.046646, 0.144182, -0.312922, 0.061682, -0.160922, -0.157954, -0.091046, -0.052469, 0.053348, -0.005276, -0.138197, -0.109662, -0.096456, -0.145541, 0.133788, -0.281227, -0.128513, -0.010258, -0.36123, 0.103913, 0.110829, 0.102739, 0.052414, 0.068954, 0.048191, 0.080147, 0.086162, 0.09475, 0.088571, 0.077833, 0.086555, 0.107076, 0.100945, 0.103599, 0.095397, 0.041298, 0.079298, 0.077174, 0.102164, 0.063475, 0.111855, 0.10724, 0.100027]"
n1c(N2CCN(/C=C/N=N/c3ccccc3)CC2)nccc1,"[-0.45827, 0.470694, -0.171741, -0.039981, -0.055915, -0.069926, 0.006385, -0.146291, -0.114882, -0.241271, 0.168333, -0.15849, -0.092284, -0.107231, -0.089887, -0.155121, -0.046193, -0.037835, -0.455493, 0.161771, -0.265298, 0.161308, 0.077532, 0.09283, 0.080488, 0.104359, 0.106678, 0.095998, 0.110531, 0.104983, 0.102034, 0.10604, 0.101965, 0.095996, 0.082055, 0.075853, 0.091862, 0.088802, 0.129507, 0.090103]"
O=C(O)c1c[nH]c(-c2ccc3c(c2)CCCS3)cc1=O,"[-0.619456, 0.678209, -0.53932, -0.280788, 0.136471, -0.249188, 0.230871, -0.000398, -0.136499, -0.135402, 0.015815, 0.073749, -0.172562, -0.161178, -0.117746, -0.129674, -0.129828, -0.339163, 0.451146, -0.585567, 0.436976, 0.124016, 0.341961, 0.124845, 0.123365, 0.123364, 0.092799, 0.095915, 0.090781, 0.080813, 0.103047, 0.120316, 0.152311]"
Cn1c(O)c(Cc2ccccc2)c(=O)c2ccccc12,"[-0.229161, -0.099014, 0.358798, -0.487893, -0.221374, -0.156273, 0.114616, -0.153697, -0.100509, -0.11957, -0.100977, -0.161104, 0.377294, -0.521153, -0.119034, -0.073993, -0.124647, -0.066654, -0.201243, 0.162705, 0.11, 0.125197, 0.125804, 0.416758, 0.098134, 0.086279, 0.112267, 0.102321, 0.099015, 0.098417, 0.103132, 0.109472, 0.10957, 0.109077, 0.117439]"
NS(=O)(=O)CC1CCCN(Cc2csc3c(F)cccc23)C1,"[-0.8113, 1.286216, -0.620889, -0.617235, -0.362958, 0.045742, -0.155665, -0.137642, -0.022478, -0.191632, -0.05607, 0.034657, -0.208543, 0.059814, -0.126188, 0.266684, -0.149791, -0.235999, -0.072855, -0.158784, 0.040714, -0.060368, 0.351119, 0.357, 0.140601, 0.140246, 0.062211, 0.080452, 0.079286, 0.084523, 0.070758, 0.050784, 0.052355, 0.061422, 0.079414, 0.158622, 0.140732, 0.110661, 0.105874, 0.075465, 0.053044]"
Cc1cc(C(O)C2CCCN2)cc2c1OCCCC2,"[-0.355114, 0.05791, -0.211, 0.005356, 0.162538, -0.577097, 0.13592, -0.174051, -0.146373, 0.027399, -0.467319, -0.193897, 0.002467, 0.136397, -0.248854, 0.073115, -0.166805, -0.120503, -0.155805, 0.11415, 0.1115, 0.113675, 0.105914, 0.031202, 0.373732, 0.042275, 0.076949, 0.081051, 0.068307, 0.072489, 0.052159, 0.034529, 0.243528, 0.102346, 0.064257, 0.056138, 0.083466, 0.084932, 0.066936, 0.072175, 0.088629, 0.075377]"
FC(F)(F)c1nc(NN2C(=O)C(C)=CC2=O)ncc1C(=O)C,"[-0.234348, 0.740572, -0.236495, -0.244819, 0.111176, -0.40645, 0.514297, -0.269248, -0.187371, 0.456137, -0.430773, 0.112213, -0.362636, -0.27558, 0.513598, -0.446202, -0.411942, 0.170027, -0.163656, 0.509967, -0.459215, -0.469718, 0.313239, 0.13597, 0.144553, 0.144801, 0.178404, 0.103897, 0.151136, 0.151403, 0.147063]"
CC1CC1c1nc2cc(Br)ccc2[nH]1,"[-0.342296, 0.042658, -0.26666, -0.13598, 0.366208, -0.508832, 0.164823, -0.213096, 0.106524, -0.154829, -0.158131, -0.168729, 0.13841, -0.35743, 0.114443, 0.109182, 0.107781, 0.076437, 0.12756, 0.11812, 0.119988, 0.143951, 0.122514, 0.126285, 0.321098]"
CC(=O)Nc1cccc(Br)c1C(=O)O,"[-0.483232, 0.65145, -0.575726, -0.440121, 0.246031, -0.181767, -0.042256, -0.155186, 0.105675, -0.095738, -0.227455, 0.657514, -0.5032, -0.524242, 0.143798, 0.159081, 0.158743, 0.312909, 0.124531, 0.121479, 0.130081, 0.417631]"
CC(C)(C)c1cc(C#N)n(Cc2ccc(C(=O)O)o2)c1,"[-0.386114, 0.246869, -0.38307, -0.382789, -0.007683, -0.237032, 0.044795, 0.249011, -0.437591, 0.005411, -0.102589, 0.223167, -0.238796, -0.142436, 0.040368, 0.609481, -0.555322, -0.535521, -0.154381, -0.117013, 0.107518, 0.114525, 0.107738, 0.109958, 0.106947, 0.11104, 0.107624, 0.110111, 0.109902, 0.150261, 0.126352, 0.128992, 0.155312, 0.156909, 0.425437, 0.13261]"
CCOC(=O)c1cc(CC)cnc1C(=O)OCC,"[-0.365282, 0.122952, -0.282772, 0.570201, -0.509087, -0.113144, -0.095902, 0.069898, -0.119937, -0.319787, 0.061747, -0.326638, 0.105526, 0.55526, -0.509435, -0.285212, 0.124311, -0.366557, 0.115019, 0.116202, 0.118166, 0.067878, 0.068251, 0.1251, 0.086997, 0.084919, 0.106775, 0.105202, 0.103549, 0.096881, 0.068387, 0.07116, 0.117302, 0.115542, 0.116528]"
Cc1cnnn1CC1CCC2C1OCCN2Cc1ccco1,"[-0.389647, 0.157565, -0.168213, -0.242604, -0.168632, 0.087308, -0.077636, -0.059183, -0.155254, -0.174841, 0.053365, 0.131061, -0.311073, 0.042588, -0.077374, -0.214941, -0.109716, 0.208633, -0.251782, -0.20465, 0.010418, -0.170741, 0.134024, 0.126288, 0.145716, 0.147813, 0.097636, 0.094554, 0.072144, 0.072759, 0.0821, 0.082557, 0.07921, 0.056454, 0.053141, 0.067203, 0.048483, 0.071186, 0.081923, 0.08116, 0.089818, 0.148433, 0.140502, 0.112245]"
O1c2nc3nc(N)c(C#N)c(N)c3c(N)c2C(=C)c2c1cccc2,"[-0.211326, 0.412436, -0.507054, 0.415797, -0.537363, 0.468839, -0.643516, -0.277793, 0.300227, -0.47758, 0.344855, -0.614339, -0.285556, 0.323435, -0.627111, -0.248186, 0.134724, -0.406775, -0.049621, 0.216115, -0.198195, -0.073827, -0.119781, -0.11406, 0.351925, 0.347162, 0.328433, 0.347296, 0.323028, 0.325208, 0.142337, 0.141377, 0.140205, 0.107305, 0.108665, 0.112714]"
C=CC[C@@](N)(CN1CCCC1)c1cccc(OC)c1,"[-0.341572, -0.005784, -0.203988, 0.250304, -0.702143, -0.097539, -0.180829, -0.033445, -0.142739, -0.147348, -0.033171, 0.045742, -0.192359, -0.060529, -0.259037, 0.268944, -0.219695, -0.131456, -0.262244, 0.131518, 0.124261, 0.077188, 0.086259, 0.08958, 0.285669, 0.28155, 0.068975, 0.061552, 0.050234, 0.068498, 0.064832, 0.067266, 0.069587, 0.063355, 0.066402, 0.050495, 0.100742, 0.103423, 0.117592, 0.108754, 0.094703, 0.094621, 0.121829]"
CN1CCc2cccc3c2[C@H]1C[C@@H]1C=CC(O)=C(O)[C@H]31,"[-0.226444, -0.202047, -0.025144, -0.189779, 0.074611, -0.171646, -0.098902, -0.162108, 0.049325, -0.046708, 0.093098, -0.209082, 0.031055, -0.133747, -0.214494, 0.123251, -0.516206, 0.141757, -0.470227, -0.093711, 0.076322, 0.101805, 0.095603, 0.046276, 0.072078, 0.087153, 0.088183, 0.104635, 0.098418, 0.097895, 0.050257, 0.082492, 0.077394, 0.062106, 0.099825, 0.120672, 0.4078, 0.390756, 0.08748]"
O=C(O)Cc1nnc(-c2c(F)cccc2C(F)(F)F)o1,"[-0.540423, 0.71571, -0.56466, -0.374947, 0.403708, -0.300681, -0.266421, 0.334567, -0.114269, 0.295427, -0.139126, -0.205893, -0.032024, -0.10705, -0.108985, 0.763224, -0.245974, -0.239229, -0.247181, -0.221903, 0.435208, 0.174582, 0.179775, 0.154226, 0.124214, 0.128124]"
FC(F)(F)c1nc(C2CC2)nc(Cl)c1Cl,"[-0.22645, 0.745854, -0.244133, -0.242865, 0.044228, -0.358012, 0.433452, -0.10793, -0.215423, -0.216501, -0.396664, 0.283223, -0.060295, -0.001549, -0.026947, 0.116294, 0.120341, 0.116888, 0.116551, 0.119939]"
CCNCc1coc(CN2CC(C)OCC2CC)c1,"[-0.350945, 0.068555, -0.435835, -0.0035, 0.015648, -0.052514, -0.163483, 0.204582, -0.110704, -0.212161, -0.107782, 0.235053, -0.400638, -0.314031, 0.004653, 0.073556, -0.126674, -0.323389, -0.297177, 0.102209, 0.106715, 0.104156, 0.05066, 0.0267, 0.239814, 0.069421, 0.047215, 0.121445, 0.070617, 0.098417, 0.059007, 0.083977, 0.024686, 0.119205, 0.112942, 0.11501, 0.04383, 0.072508, 0.056474, 0.065339, 0.071115, 0.096906, 0.096394, 0.09238, 0.149644]"
S=C(S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(=O)C)N(C)C,"[-0.496063, 0.207806, -0.14097, 0.144433, -0.302091, 0.10486, 0.065689, -0.525681, 0.125705, -0.580281, 0.155238, -0.555615, 0.050674, -0.45339, 0.633628, -0.580621, -0.477769, 0.060525, -0.237087, -0.222136, 0.068001, 0.058353, 0.065627, 0.059564, 0.388699, 0.044471, 0.360084, 0.064963, 0.386584, 0.093402, 0.301029, 0.145816, 0.148755, 0.149548, 0.112714, 0.120235, 0.109965, 0.111662, 0.119897, 0.113778]"
Cc1ccc2c(c1)nc(C(C)N(C)CC(=O)O)n2CC#N,"[-0.372738, 0.145411, -0.158893, -0.181004, 0.072109, 0.155484, -0.224154, -0.483228, 0.265635, 0.076515, -0.380003, -0.143957, -0.238339, -0.221704, 0.660903, -0.505238, -0.561902, -0.099545, -0.047938, 0.299726, -0.440332, 0.116747, 0.115968, 0.117599, 0.111404, 0.115501, 0.125351, 0.072546, 0.138262, 0.11507, 0.124072, 0.098327, 0.106641, 0.105765, 0.116795, 0.124485, 0.425412, 0.135497, 0.11775]"
CCCN1C=C(OC(=O)C(C)(C)C)c2ccccc2S1(=O)=O,"[-0.323021, -0.103675, -0.011725, -0.207927, -0.044993, 0.071044, -0.272171, 0.571918, -0.516168, 0.143309, -0.374314, -0.373879, -0.37677, 0.046227, -0.126049, -0.062482, -0.105235, -0.070595, -0.14764, 1.141025, -0.572068, -0.580367, 0.102402, 0.097871, 0.106235, 0.07781, 0.085393, 0.089907, 0.094801, 0.138463, 0.112609, 0.119352, 0.123693, 0.113823, 0.116602, 0.113038, 0.113567, 0.114384, 0.113725, 0.108918, 0.114547, 0.117197, 0.121221]"
CC(C)(C)c1c(C(=O)O)oc2c(CN)cc(Cl)cc12,"[-0.393337, 0.254462, -0.381352, -0.39507, -0.012701, 0.005315, 0.613433, -0.531884, -0.536186, -0.169509, 0.150193, 0.018273, 0.053324, -0.681063, -0.184001, 0.143242, -0.137738, -0.190692, -0.024583, 0.116682, 0.107913, 0.113472, 0.112729, 0.116592, 0.114323, 0.107463, 0.114781, 0.117407, 0.42128, 0.053468, 0.077136, 0.292761, 0.281043, 0.124528, 0.128296]"
Cn1cc(CC2CCN(C(=O)NCCCC(C)(C)CO)C2)cn1,"[-0.258824, 0.228243, -0.175824, 0.005652, -0.181169, 0.031677, -0.180284, -0.013767, -0.276983, 0.620598, -0.591074, -0.479936, 0.036706, -0.158607, -0.176737, 0.176215, -0.390356, -0.378593, 0.06442, -0.533727, -0.056894, -0.08352, -0.357889, 0.122539, 0.12596, 0.110831, 0.125477, 0.08988, 0.080144, 0.050549, 0.080444, 0.074795, 0.07137, 0.062661, 0.302979, 0.069729, 0.077611, 0.073765, 0.075782, 0.075112, 0.076492, 0.108468, 0.117074, 0.099255, 0.102519, 0.108998, 0.105519, 0.043062, 0.054718, 0.368712, 0.064207, 0.093001, 0.11902]"
NC1(c2cccc(Br)n2)CCCCC1,"[-0.716038, 0.241743, 0.192934, -0.19189, -0.009667, -0.197987, 0.264285, -0.14817, -0.365582, -0.185383, -0.118165, -0.124045, -0.12036, -0.197919, 0.287383, 0.288901, 0.122688, 0.114639, 0.136739, 0.077455, 0.081551, 0.068623, 0.070734, 0.064735, 0.067739, 0.060632, 0.070093, 0.078664, 0.085669]"
CCOc1cccc(=[N+]2CCOCC2)c2c(C)oc(C)c12,"[-0.364772, 0.112485, -0.210165, 0.286079, -0.302614, 0.036073, -0.270007, 0.313265, 0.036304, -0.092665, 0.033414, -0.273307, 0.037055, -0.094384, -0.182668, 0.265569, -0.419662, -0.172933, 0.286612, -0.416205, -0.165253, 0.120795, 0.122268, 0.120682, 0.069075, 0.067146, 0.125587, 0.124107, 0.14506, 0.110688, 0.112507, 0.077217, 0.077146, 0.10477, 0.067181, 0.10917, 0.112237, 0.145127, 0.148903, 0.157499, 0.145521, 0.148571, 0.146522]"
CCC(CN(C)Cc1ccccc1)n1c(CO)nc2cccnc12,"[-0.319348, -0.130382, 0.113665, -0.097698, -0.139264, -0.226637, -0.072989, 0.084268, -0.139949, -0.100193, -0.110004, -0.098251, -0.158325, -0.143421, 0.269841, 0.0372, -0.522589, -0.495944, 0.111988, -0.104627, -0.17439, 0.083547, -0.365488, 0.231227, 0.105837, 0.099681, 0.09871, 0.072319, 0.077648, 0.059092, 0.071318, 0.070354, 0.098548, 0.077693, 0.100787, 0.058741, 0.08477, 0.097368, 0.103004, 0.101276, 0.101545, 0.103304, 0.083309, 0.093746, 0.383208, 0.126228, 0.117289, 0.08199]"
Cc1nc(-c2cccs2)c(C(C)CCN)s1,"[-0.395049, 0.268185, -0.411103, 0.113532, -0.017174, -0.164253, -0.118814, -0.19773, 0.076037, -0.054147, 0.061742, -0.360287, -0.184522, 0.080017, -0.697425, -0.020634, 0.139395, 0.139867, 0.146876, 0.12918, 0.122759, 0.149971, 0.060432, 0.109556, 0.109785, 0.110219, 0.077716, 0.077506, 0.030121, 0.056987, 0.280208, 0.281048]"
O=C(O)c1ccc(Oc2nccnc2N2CCCC2)cc1,"[-0.565557, 0.641594, -0.561456, -0.100482, -0.062624, -0.207772, 0.28962, -0.238432, 0.288757, -0.353329, -0.011337, 0.027588, -0.372291, 0.193143, -0.115203, -0.018746, -0.139487, -0.136638, -0.016266, -0.208208, -0.054658, 0.42976, 0.12009, 0.141456, 0.098727, 0.094658, 0.07049, 0.061356, 0.076332, 0.081998, 0.075454, 0.083297, 0.068777, 0.060814, 0.136677, 0.1219]"
NCC(O)C(=O)NCC1COc2ccccc2O1,"[-0.681659, 9.6e-05, 0.088708, -0.545095, 0.492544, -0.574211, -0.386622, -0.061688, 0.132356, -0.022107, -0.233164, 0.133786, -0.196773, -0.112098, -0.111155, -0.19499, 0.140361, -0.257916, 0.287441, 0.289978, 0.079897, 0.05889, 0.068705, 0.374075, 0.305403, 0.094905, 0.091965, 0.071118, 0.102562, 0.084102, 0.135249, 0.106757, 0.106886, 0.131694]"
CCC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1C(=O)O,"[-0.325065, -0.095746, -0.110823, 0.53289, -0.484155, -0.374239, 1.149756, -0.556836, -0.545137, -0.133574, -0.069054, -0.155084, 0.19437, -0.383843, -0.150201, -0.061713, -0.017949, 0.646528, -0.529799, -0.543863, 0.103225, 0.11003, 0.098115, 0.085678, 0.091331, 0.119099, 0.122395, 0.122877, 0.125803, 0.124843, 0.128819, 0.122485, 0.124235, 0.105356, 0.429244]"
O=C(NC1(C)C2OC(c3ccccc3)OCC2OC(OC)C1)C,"[-0.616547, 0.641755, -0.489814, 0.289986, -0.411113, 0.063675, -0.313135, 0.311567, 0.012881, -0.129363, -0.098498, -0.102882, -0.100243, -0.125844, -0.312907, 0.006837, 0.113226, -0.347517, 0.366517, -0.305366, -0.127817, -0.322428, -0.475926, 0.298255, 0.117108, 0.122823, 0.126472, 0.052844, 0.025372, 0.110294, 0.104592, 0.102991, 0.104942, 0.112467, 0.092024, 0.070578, 0.064008, 0.022804, 0.085326, 0.100819, 0.081007, 0.116224, 0.111121, 0.151079, 0.156056, 0.143752]"
O=c1cc(N2CCN(c3ccccc3)CC2)nc2n1CCCS2,"[-0.575609, 0.527616, -0.500515, 0.381912, -0.122665, -0.046198, -0.046259, -0.184599, 0.181947, -0.207622, -0.081817, -0.147428, -0.075508, -0.220762, -0.04732, -0.043121, -0.501957, 0.317311, -0.156021, -0.014347, -0.148911, -0.138515, -0.078585, 0.147328, 0.073988, 0.097518, 0.068131, 0.088195, 0.114199, 0.102667, 0.100129, 0.101841, 0.107772, 0.065483, 0.088718, 0.076769, 0.092361, 0.081133, 0.099537, 0.106566, 0.097043, 0.117604, 0.101991]"
CN(C)C12CC3CC(C)(CC(C1)c1ccccc13)O2,"[-0.218561, -0.210934, -0.218203, 0.371762, -0.27156, 0.028825, -0.247877, 0.345018, -0.416953, -0.252939, 0.036045, -0.277311, 0.028677, -0.157271, -0.109581, -0.106822, -0.15463, 0.030542, -0.34496, 0.067598, 0.098527, 0.095853, 0.099096, 0.074585, 0.098283, 0.093815, 0.092178, 0.062494, 0.090988, 0.089811, 0.11782, 0.117774, 0.118023, 0.090381, 0.091341, 0.059937, 0.095596, 0.09401, 0.100101, 0.101017, 0.099478, 0.098029]"
Cc1ccccc1N1C(=O)c2ccsc2NC1C,"[-0.365316, 0.085241, -0.156775, -0.09916, -0.101247, -0.151964, 0.134835, -0.277918, 0.508568, -0.555764, -0.219177, -0.095541, -0.224787, 0.023746, 0.184773, -0.396201, 0.324022, -0.418768, 0.122141, 0.1139, 0.124021, 0.107153, 0.101036, 0.10579, 0.120443, 0.131218, 0.153222, 0.309679, 0.015528, 0.129019, 0.135003, 0.13328]"
CC(=O)ON=C[C@]12c3ccccc3[C@H](C[C@H]1C#N)c1ccccc12,"[-0.502625, 0.678433, -0.520125, -0.210175, -0.120462, 0.045587, 0.041012, 0.004803, -0.136248, -0.098893, -0.098759, -0.146134, 0.043843, -0.044517, -0.169057, -0.043111, 0.295268, -0.464838, 0.042968, -0.142718, -0.093375, -0.095703, -0.134315, -0.006608, 0.157487, 0.16382, 0.163652, 0.11039, 0.10903, 0.107105, 0.106965, 0.112358, 0.092709, 0.103082, 0.102322, 0.115154, 0.112019, 0.102637, 0.106633, 0.110387]"
S=c1[nH]c(=O)nc(-c2cc([N+]([O-])=O)ccc2)[nH]1,"[-0.492873, 0.453228, -0.427714, 0.720088, -0.535155, -0.535083, 0.448041, -0.001625, -0.113699, 0.060347, 0.582894, -0.375822, -0.380596, -0.095259, -0.065109, -0.081934, -0.37395, 0.349488, 0.140002, 0.138784, 0.129007, 0.124363, 0.332574]"
S=C1N(Nc2cc([N+]([O-])=O)ccc2)C(c2ccccc2)C(C)N1,"[-0.569531, 0.347896, -0.054128, -0.337754, 0.19877, -0.177267, 0.063629, 0.578734, -0.394609, -0.388555, -0.121296, -0.060656, -0.123057, 0.011668, 0.044422, -0.137313, -0.083811, -0.100311, -0.086232, -0.140615, 0.188257, -0.391968, -0.37614, 0.256298, 0.133124, 0.131715, 0.116698, 0.11885, 0.077623, 0.10382, 0.103724, 0.105299, 0.104935, 0.108076, 0.055689, 0.122717, 0.123408, 0.124101, 0.323788]"
CC(C)(C)Oc1cncc(OC2CC2)c1C(F)(F)F,"[-0.435673, 0.437666, -0.434717, -0.422275, -0.279762, 0.273341, -0.08079, -0.265845, -0.08835, 0.257562, -0.224616, 0.162283, -0.273028, -0.258853, -0.33928, 0.801623, -0.248638, -0.256649, -0.256266, 0.133364, 0.13268, 0.117719, 0.119221, 0.132228, 0.132518, 0.119502, 0.127716, 0.127745, 0.102111, 0.10243, 0.07262, 0.125209, 0.13167, 0.119847, 0.135686]"
O=C(N1CCCC1)C1C=C(OC)C(=O)CC(c2ccccc2)C1C,"[-0.568571, 0.483039, -0.182084, -0.025376, -0.143493, -0.136218, -0.011225, -0.105597, -0.232718, 0.10971, -0.200358, -0.135731, 0.450799, -0.454115, -0.285104, -0.034913, 0.079464, -0.156244, -0.092732, -0.11395, -0.092146, -0.144259, 0.035835, -0.36683, 0.073994, 0.066507, 0.084115, 0.075003, 0.078243, 0.075541, 0.083281, 0.062061, 0.100384, 0.120609, 0.099824, 0.094429, 0.098893, 0.129486, 0.121126, 0.057777, 0.106373, 0.100986, 0.103326, 0.101671, 0.105568, 0.04758, 0.107897, 0.109554, 0.11859]"
CC(Sc1n[nH]c(=O)n1-c1ccccc1)C(=O)Nc1nccs1,"[-0.353912, -0.055589, -0.056454, 0.206651, -0.304162, -0.268546, 0.597393, -0.590659, -0.213931, 0.190171, -0.164555, -0.077185, -0.097248, -0.077331, -0.170895, 0.564137, -0.515244, -0.398542, 0.307028, -0.421051, 0.051706, -0.243921, 0.056178, 0.133541, 0.117965, 0.133335, 0.092857, 0.338188, 0.131778, 0.110867, 0.107912, 0.112279, 0.126598, 0.342981, 0.120373, 0.167288]"
CCOC(=O)c1c(N)oc2c1CN(C(C)=O)CC2,"[-0.368524, 0.123812, -0.276069, 0.595216, -0.584438, -0.367885, 0.468632, -0.661904, -0.23078, 0.12986, -0.056082, -0.032893, -0.201317, 0.573015, -0.475568, -0.571801, -0.014118, -0.214878, 0.115418, 0.119075, 0.114062, 0.061177, 0.060484, 0.360733, 0.357557, 0.098868, 0.078159, 0.148812, 0.147272, 0.14265, 0.076143, 0.081569, 0.111312, 0.092429]"
CC(C)C1(C)C(=O)N=C2c3nc4ccccc4cc3C(=O)N12,"[-0.363295, 0.075824, -0.364692, 0.14309, -0.392878, 0.50957, -0.437721, -0.485659, 0.340689, 0.154417, -0.321888, 0.195323, -0.150219, -0.065686, -0.080313, -0.127739, 0.037849, -0.052007, -0.129997, 0.516024, -0.470814, -0.266113, 0.111631, 0.110297, 0.108107, 0.059702, 0.108052, 0.110167, 0.113488, 0.13522, 0.130149, 0.136411, 0.128484, 0.116003, 0.116269, 0.119931, 0.132326]"
CC(C(=O)O)c1cc(C(F)(F)F)ccc1Br,"[-0.335211, -0.097078, 0.644794, -0.568687, -0.526699, 0.062573, -0.123756, -0.125477, 0.766091, -0.252563, -0.257691, -0.251791, -0.071981, -0.121326, 0.071813, -0.078912, 0.117059, 0.118361, 0.103959, 0.119452, 0.420582, 0.12694, 0.129094, 0.130454]"
Brc1occ2c1OCC2C1CCOCC1,"[-0.064211, 0.041473, -0.156873, -0.007268, -0.102789, 0.093637, -0.214981, 0.043447, -0.031325, 0.007223, -0.201273, 0.067419, -0.305611, 0.064745, -0.208798, 0.123502, 0.076267, 0.079831, 0.081092, 0.056965, 0.086176, 0.081349, 0.065841, 0.043112, 0.067364, 0.043659, 0.082948, 0.087079]"
NCC(OCc1cccs1)c1cccc(Cl)c1,"[-0.689957, 0.014911, 0.127834, -0.291818, 0.029518, -0.017665, -0.160151, -0.113569, -0.184525, 0.064689, 0.05488, -0.15379, -0.067337, -0.172088, 0.166131, -0.147304, -0.200929, 0.27855, 0.285386, 0.057036, 0.068562, 0.050011, 0.082516, 0.074373, 0.120798, 0.12323, 0.148106, 0.107546, 0.104173, 0.122674, 0.11821]"
FC(F)(F)C(=O)N(CC[C@H](NC(=O)OC(C)(C)C)C=O)C,"[-0.232909, 0.680692, -0.236839, -0.227437, 0.299302, -0.473827, -0.08643, -0.0278, -0.202452, 0.09117, -0.516456, 0.732845, -0.590626, -0.37426, 0.452926, -0.437588, -0.440833, -0.423634, 0.33496, -0.4035, -0.237283, 0.091259, 0.08839, 0.101654, 0.10258, 0.099263, 0.315119, 0.122145, 0.127833, 0.126162, 0.122024, 0.126768, 0.126089, 0.121421, 0.120889, 0.122525, 0.049758, 0.117404, 0.108269, 0.13043]"
S1C(N)=C(C#N)C(c2oc(C)cc2)C(C#N)=C1N,"[-0.015238, 0.244349, -0.608005, -0.180575, 0.291408, -0.476561, -0.02968, 0.171082, -0.201353, 0.277252, -0.411047, -0.278504, -0.247411, -0.181222, 0.293436, -0.477305, 0.243956, -0.60719, 0.346806, 0.35086, 0.114465, 0.137502, 0.133563, 0.13336, 0.146569, 0.132966, 0.345723, 0.350792]"
O=C1C(C(O)(C)C)=C[C@@]2(O)[C@H](C)CCC(=O)[C@@H](C)[C@H]12,"[-0.442719, 0.439935, -0.093904, 0.426081, -0.596748, -0.439164, -0.437701, -0.147557, 0.278511, -0.529698, -0.030803, -0.359075, -0.125576, -0.254823, 0.479401, -0.497035, -0.042735, -0.347626, -0.204592, 0.386197, 0.120726, 0.122063, 0.125414, 0.126465, 0.121919, 0.121254, 0.130338, 0.374873, 0.06862, 0.11548, 0.110615, 0.10359, 0.078479, 0.083497, 0.107992, 0.099318, 0.088844, 0.107448, 0.117663, 0.112341, 0.102692]"
CC(C)(C)C(C(=O)O)N1C(=O)C(N)CCc2ccccc21,"[-0.38333, 0.25218, -0.396185, -0.394642, -0.075162, 0.641318, -0.554187, -0.505735, -0.203856, 0.45936, -0.539517, 0.091801, -0.702355, -0.15811, -0.169416, 0.03706, -0.140915, -0.102056, -0.088722, -0.15525, 0.119125, 0.112725, 0.10366, 0.116577, 0.107412, 0.099801, 0.112329, 0.108328, 0.112625, 0.111087, 0.116628, 0.419586, 0.072975, 0.29763, 0.29028, 0.092369, 0.085805, 0.082193, 0.094916, 0.110459, 0.103231, 0.107125, 0.110853]"
C#CCN(CC(=C)F)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN,"[-0.372558, 0.015987, 0.004413, -0.165277, -0.132577, 0.326051, -0.49786, -0.162132, 0.477655, -0.542884, -0.043603, 0.06421, -0.146739, -0.186163, 0.134268, 0.146099, -0.245579, -0.243055, 0.014761, 0.015177, -0.243492, -0.280094, -0.059781, 0.060078, -0.690099, 0.248815, 0.12309, 0.0929, 0.108645, 0.099982, 0.174469, 0.174071, 0.113506, 0.131286, 0.128222, 0.095341, 0.07612, 0.095365, 0.076929, 0.123404, 0.119519, 0.088164, 0.066465, 0.064502, 0.275888, 0.276511]"
CCC1(CNCC2CCN(c3cccc(OC)c3)C2)COC1,"[-0.328688, -0.120517, 0.072123, -0.041345, -0.396205, -0.027986, -0.011946, -0.174447, -0.013439, -0.144393, 0.214995, -0.270701, -0.051584, -0.284375, 0.288075, -0.219035, -0.124768, -0.374664, -0.052502, 0.00421, -0.324155, 0.00253, 0.098414, 0.094251, 0.09346, 0.07358, 0.06811, 0.071738, 0.038467, 0.23733, 0.064715, 0.062315, 0.055986, 0.086464, 0.081061, 0.055469, 0.066527, 0.108335, 0.102538, 0.125246, 0.103902, 0.094568, 0.095494, 0.111473, 0.06598, 0.061733, 0.066762, 0.061256, 0.071601, 0.062045]"
CN(c1ccccc1)c1nc(-n2ccnc2)nc(-n2ccnc2)n1,"[-0.216936, -0.096941, 0.168392, -0.178436, -0.083607, -0.108324, -0.08224, -0.165878, 0.522823, -0.555423, 0.532733, -0.051618, -0.095521, -0.032464, -0.378747, 0.122809, -0.551634, 0.53878, -0.074542, -0.089899, -0.031326, -0.380992, 0.140332, -0.550295, 0.110383, 0.123023, 0.117824, 0.123527, 0.108246, 0.107452, 0.109669, 0.126925, 0.137636, 0.126542, 0.124691, 0.137493, 0.127021, 0.118521]"
O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCNCC3)ccc2c1=O,"[-0.557292, 0.675787, -0.57365, -0.280867, 0.077003, -0.019498, 0.063475, -0.243563, -0.245413, 0.105047, -0.022835, -0.065591, 0.141412, -0.188531, -0.062846, -0.011303, -0.435411, -0.010175, -0.062658, -0.178099, -0.063315, -0.112886, 0.408725, -0.504255, 0.418668, 0.119602, 0.079704, 0.126208, 0.132154, 0.127265, 0.127082, 0.072636, 0.057962, 0.066473, 0.074368, 0.239907, 0.070523, 0.073845, 0.084764, 0.055352, 0.121975, 0.118252]"
Clc1c(NC(=NC(C)(C)C)NC#N)n(C)nc1C,"[-0.026991, -0.141167, 0.157533, -0.457387, 0.507362, -0.513216, 0.410313, -0.417351, -0.40251, -0.408903, -0.409127, 0.446475, -0.528415, 0.137783, -0.235631, -0.383653, 0.199485, -0.377371, 0.300277, 0.117452, 0.105363, 0.12115, 0.108779, 0.120388, 0.114345, 0.123389, 0.106191, 0.124309, 0.331001, 0.13535, 0.122747, 0.117179, 0.129124, 0.13806, 0.127666]"
CC1CCN(C(=O)OC(C)(C)C)CC(CC(=O)CN)C1,"[-0.364612, 0.081293, -0.188561, -0.007596, -0.258184, 0.665566, -0.591794, -0.346784, 0.450543, -0.436779, -0.422358, -0.436889, -0.052368, 0.034745, -0.292965, 0.478682, -0.489383, -0.073261, -0.67784, -0.202825, 0.100342, 0.105314, 0.102891, 0.045219, 0.070709, 0.083422, 0.074064, 0.07438, 0.128418, 0.124177, 0.122976, 0.120708, 0.122134, 0.121139, 0.127519, 0.119363, 0.124829, 0.083694, 0.077442, 0.051379, 0.113234, 0.108425, 0.103015, 0.093216, 0.287633, 0.289949, 0.080491, 0.075292]"
Cc1c(I)c[nH]c(=O)c1C#N,"[-0.382428, 0.213583, -0.127575, -0.051242, 0.109921, -0.28539, 0.520939, -0.564795, -0.182278, 0.303321, -0.441786, 0.144171, 0.144433, 0.140471, 0.12408, 0.334575]"
NCc1onc2c1CN(C(=O)c1ccc(F)c(F)c1F)CC2,"[-0.685022, 0.005088, 0.165316, -0.090309, -0.323327, 0.190675, -0.154078, -0.025988, -0.163956, 0.501928, -0.560413, -0.157593, -0.073306, -0.213943, 0.21121, -0.130767, 0.066959, -0.104967, 0.179086, -0.115157, -0.026856, -0.195679, 0.286636, 0.304116, 0.099419, 0.093585, 0.108076, 0.093273, 0.130572, 0.163335, 0.092629, 0.096121, 0.127322, 0.106013]"
CCNCC1(Cc2cc(C)ccc2C)CCCOC1,"[-0.353342, 0.06641, -0.421382, -0.047384, 0.093482, -0.219459, 0.059891, -0.209947, 0.15003, -0.371257, -0.178106, -0.157436, 0.087335, -0.368037, -0.170139, -0.168492, 0.07784, -0.302104, 0.012375, 0.104646, 0.105624, 0.103995, 0.05711, 0.030095, 0.231906, 0.059705, 0.040033, 0.082717, 0.085721, 0.107116, 0.114372, 0.113869, 0.114725, 0.103571, 0.100351, 0.108689, 0.116764, 0.117321, 0.079099, 0.078229, 0.069799, 0.085784, 0.039141, 0.051938, 0.068755, 0.048648]"
O=C(O)C1(c2csc(-c3ccncc3)n2)CCCCC1,"[-0.545501, 0.64889, -0.545743, -0.023187, 0.186304, -0.261883, 0.066168, 0.139878, 0.084594, -0.161769, 0.097388, -0.344427, 0.104073, -0.178239, -0.350225, -0.161255, -0.117249, -0.12112, -0.120376, -0.157051, 0.419667, 0.165998, 0.126448, 0.0896, 0.087392, 0.121259, 0.087191, 0.081845, 0.064694, 0.071538, 0.064545, 0.064087, 0.06727, 0.074319, 0.083857, 0.091024]"
CN1CCC(N2CCOCC2c2nc(C(C)(C)C)co2)CC1,"[-0.22326, -0.190676, -0.017208, -0.206836, 0.123352, -0.246616, -0.090219, 0.038528, -0.282755, 0.016372, -0.018794, 0.348391, -0.46811, 0.105945, 0.230564, -0.383328, -0.378822, -0.377152, -0.09, -0.153807, -0.206135, -0.022199, 0.069045, 0.095153, 0.095032, 0.048902, 0.07065, 0.089226, 0.085912, 0.017479, 0.081383, 0.075788, 0.045669, 0.075067, 0.082286, 0.05583, 0.091584, 0.114199, 0.107087, 0.106217, 0.11083, 0.108097, 0.110392, 0.10752, 0.110191, 0.110671, 0.132143, 0.074252, 0.092029, 0.060842, 0.06929]"
s1nc(Nc2ccncc2)n(-c2ccncc2)c1=O,"[0.093325, -0.463347, 0.478631, -0.390457, 0.295109, -0.25948, 0.105886, -0.374132, 0.11742, -0.246816, -0.237688, 0.232742, -0.234582, 0.111548, -0.342991, 0.114757, -0.205397, 0.43073, -0.460173, 0.298809, 0.135614, 0.090955, 0.088945, 0.133588, 0.145205, 0.097294, 0.094695, 0.14981]"
Clc1nc2ncn(C)c2c(NC(C(O)(C)C)(C)C)n1,"[-0.128582, 0.445981, -0.454092, 0.339813, -0.458296, 0.146216, 0.054416, -0.231664, -0.100617, 0.384543, -0.482849, 0.273661, 0.36252, -0.574078, -0.435935, -0.432577, -0.400201, -0.413893, -0.479248, 0.128189, 0.119987, 0.116915, 0.119974, 0.279564, 0.384897, 0.120869, 0.12098, 0.115584, 0.121614, 0.122908, 0.119777, 0.107128, 0.1272, 0.118362, 0.11526, 0.122894, 0.12278]"
Cc1c[nH]c(-c2c(C)[nH]c3ccccc23)c1C(=O)O,"[-0.349945, 0.081469, -0.126763, -0.254424, 0.195855, -0.19837, 0.255852, -0.395792, -0.341326, 0.170499, -0.201295, -0.109526, -0.132757, -0.140938, -0.020373, -0.280096, 0.665651, -0.58943, -0.548985, 0.113867, 0.110989, 0.112141, 0.122103, 0.306753, 0.126028, 0.137241, 0.130357, 0.318011, 0.120544, 0.10189, 0.101142, 0.102683, 0.416944]"
CCOC(=O)c1c(O)[nH]c(C(F)(F)F)cc1=O,"[-0.361456, 0.125993, -0.287665, 0.640843, -0.545262, -0.394305, 0.500528, -0.466369, -0.355383, 0.046714, 0.732111, -0.242023, -0.223611, -0.241429, -0.264403, 0.46028, -0.531995, 0.11353, 0.118148, 0.113745, 0.064899, 0.066535, 0.425827, 0.34359, 0.16116]"
CCOC(=O)c1c(N)n(C(=O)c2ccccc2)[nH]c1=O,"[-0.362265, 0.118294, -0.272581, 0.62078, -0.582939, -0.44869, 0.438835, -0.587002, -0.093844, 0.499249, -0.490924, -0.050586, -0.106196, -0.085657, -0.080016, -0.086642, -0.101623, -0.374889, 0.540736, -0.541441, 0.115439, 0.116779, 0.111958, 0.06467, 0.064161, 0.355182, 0.353022, 0.120111, 0.109751, 0.108501, 0.114103, 0.114211, 0.299514]"
CNC(=O)c1ncccc1C(O)c1ccc(C)cc1,"[-0.158497, -0.353593, 0.490059, -0.533383, 0.065507, -0.346763, 0.093332, -0.125595, -0.072245, -0.002419, 0.176152, -0.565623, 0.030849, -0.119533, -0.165382, 0.152309, -0.37526, -0.162073, -0.143899, 0.096419, 0.112786, 0.103264, 0.297541, 0.086741, 0.122817, 0.110376, 0.04508, 0.363607, 0.110301, 0.106249, 0.11565, 0.116208, 0.116623, 0.106785, 0.105611]"
Cc1cc(=O)n(C(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)cn1,"[-0.411928, 0.37418, -0.378137, 0.53419, -0.536397, -0.190991, 0.159252, -0.479734, 0.539061, -0.507652, 0.149694, -0.37853, -0.371583, -0.375589, 0.229102, -0.10433, -0.075901, -0.084019, 0.234424, -0.436307, 0.142783, 0.139893, 0.13493, 0.158447, 0.121652, 0.279807, 0.118123, 0.124687, 0.106798, 0.112207, 0.113204, 0.114242, 0.123642, 0.111104, 0.118446, 0.091229]"
Cn1cc(N)c(Oc2cccc(C(F)(F)F)c2)n1,"[-0.244128, 0.23427, -0.248533, 0.104382, -0.642934, 0.195718, -0.219515, 0.278826, -0.210327, -0.046688, -0.127916, -0.105224, 0.765328, -0.257059, -0.258527, -0.246808, -0.202653, -0.415916, 0.114995, 0.134087, 0.114184, 0.146203, 0.323061, 0.319151, 0.126144, 0.112985, 0.11486, 0.142035]"
Cc1c(C(C)(C)N)c2cc(Br)ccc2n1C,"[-0.380532, 0.157906, -0.187582, 0.38891, -0.403691, -0.421647, -0.694999, -0.00483, -0.176957, 0.096452, -0.171703, -0.161648, -0.174638, 0.088993, -0.035753, -0.213772, 0.124558, 0.126599, 0.132112, 0.1094, 0.111679, 0.116079, 0.108553, 0.112323, 0.110252, 0.27922, 0.27785, 0.110664, 0.118207, 0.117573, 0.103445, 0.114629, 0.122348]"
OCC(O)CSc1cccc(F)c1C1=NCCCN1,"[-0.544129, 0.057289, 0.207971, -0.563736, -0.228659, -0.077203, 0.060114, -0.171856, -0.051687, -0.237303, 0.284788, -0.145915, -0.16737, 0.364138, -0.48389, 0.043339, -0.179469, 0.038735, -0.431392, 0.366945, 0.062141, 0.077175, 0.03584, 0.383632, 0.116621, 0.109383, 0.120775, 0.114378, 0.138327, 0.063822, 0.063402, 0.085846, 0.084118, 0.052727, 0.068193, 0.282911]"
C=C(C)Cn1nnc(C#N)c1-c1cccc(Br)c1,"[-0.393739, 0.186791, -0.384405, -0.099237, 0.112261, -0.120795, -0.220668, 0.026288, 0.283184, -0.415435, 0.057678, 0.060172, -0.128669, -0.055151, -0.132542, 0.123511, -0.116639, -0.167355, 0.147353, 0.143482, 0.125266, 0.128614, 0.113762, 0.12462, 0.111153, 0.123559, 0.117236, 0.12949, 0.120214]"
COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2Cl)N1,"[-0.127095, -0.240194, 0.569555, -0.525374, 0.026282, -0.175074, -0.080614, 0.092804, -0.336094, 0.169054, -0.199753, -0.11353, -0.137013, -0.13396, -0.03322, 0.086784, -0.001253, -0.133392, -0.103221, -0.080522, -0.159689, 0.114091, -0.105852, -0.440869, 0.106416, 0.103503, 0.111725, 0.0688, 0.096172, 0.088846, 0.312077, 0.117684, 0.098463, 0.098544, 0.106762, 0.052262, 0.111559, 0.104065, 0.110907, 0.125062, 0.255305]"
CNc1sc(C(=O)c2ccc(Cl)cc2)c(N)c1C(N)=O,"[-0.174606, -0.265572, 0.201242, -0.021259, -0.300269, 0.389418, -0.526203, -0.010249, -0.102071, -0.157776, 0.154549, -0.149007, -0.15406, -0.096975, 0.340935, -0.588381, -0.34772, 0.633049, -0.701367, -0.588808, 0.104821, 0.104234, 0.124149, 0.292701, 0.11731, 0.132188, 0.128007, 0.120947, 0.33482, 0.329928, 0.326273, 0.349751]"
CN(C)c1cccc(F)c1-c1ccc(C(=O)O)c(Cl)n1,"[-0.225308, -0.121478, -0.215741, 0.175816, -0.22057, -0.043955, -0.25475, 0.279581, -0.149619, -0.191003, 0.27642, -0.171858, -0.013277, -0.183275, 0.659233, -0.504198, -0.544363, 0.278326, -0.10223, -0.385531, 0.107105, 0.107253, 0.084893, 0.1076, 0.088048, 0.09847, 0.11925, 0.111934, 0.142194, 0.135924, 0.134272, 0.420836]"
S=C(SCC)NCc1c2c([nH]c1)cccc2,"[-0.483121, 0.248131, -0.109541, -0.072438, -0.317172, -0.291296, 0.01474, -0.093737, -0.037043, 0.167849, -0.301134, -0.039158, -0.199705, -0.104028, -0.133219, -0.127463, 0.096109, 0.096073, 0.119495, 0.111513, 0.11045, 0.291666, 0.082259, 0.083726, 0.330152, 0.121385, 0.120484, 0.102245, 0.104187, 0.108591]"
O=C1c2c(cccc2)C(=O)C2=C1OC(N)=C(C#N)C2c1ccncc1,"[-0.407607, 0.368419, -0.051136, -0.050565, -0.083175, -0.068321, -0.072556, -0.079412, 0.403631, -0.418829, -0.126965, 0.130017, -0.185823, 0.44696, -0.656371, -0.259925, 0.302998, -0.481182, -0.005043, 0.110921, -0.19637, 0.101338, -0.35407, 0.103518, -0.186277, 0.120755, 0.116718, 0.116184, 0.119911, 0.360209, 0.367086, 0.098244, 0.117901, 0.086458, 0.085248, 0.127111]"
Cc1nn(Cc2ccccc2Cl)c(C)c1S(N)(=O)=O,"[-0.395697, 0.281689, -0.367237, 0.098593, -0.076374, 0.018129, -0.127422, -0.097892, -0.078871, -0.15471, 0.101842, -0.094369, 0.21992, -0.413309, -0.393864, 1.281334, -0.838427, -0.602221, -0.597237, 0.13346, 0.139505, 0.135236, 0.108688, 0.106922, 0.116806, 0.110003, 0.114703, 0.12706, 0.153098, 0.146606, 0.127949, 0.358184, 0.357903]"
CCC(C)(O)CN1c2cccc3cccc(c23)S1(=O)=O,"[-0.315589, -0.183233, 0.364186, -0.415353, -0.566979, -0.099262, -0.275479, 0.162886, -0.188128, -0.061825, -0.19194, 0.093379, -0.105992, -0.094085, -0.061264, -0.132048, -0.044287, 1.139502, -0.565404, -0.557431, 0.103251, 0.102397, 0.09512, 0.077355, 0.091504, 0.121137, 0.123118, 0.127233, 0.371667, 0.094829, 0.096572, 0.119227, 0.106972, 0.110066, 0.116303, 0.116822, 0.124772]"
Nc1cc(SC2CCOCC2)cc(S(N)(=O)=O)c1,"[-0.657514, 0.327805, -0.258841, 0.105272, -0.147566, 0.04218, -0.200568, 0.077346, -0.316626, 0.075633, -0.212169, -0.192003, -0.07451, 1.238847, -0.818048, -0.590361, -0.595297, -0.239968, 0.328996, 0.328817, 0.127831, 0.068496, 0.101922, 0.096018, 0.042418, 0.06597, 0.067293, 0.040212, 0.097965, 0.092645, 0.125681, 0.355098, 0.361424, 0.135599]"
O=C(O)C=C(Cc1ccc(Cl)cc1)C(F)(F)F,"[-0.549142, 0.691639, -0.548849, -0.24802, -0.022626, -0.199143, 0.096462, -0.125803, -0.155368, 0.151682, -0.13928, -0.152797, -0.12642, 0.756308, -0.249561, -0.24584, -0.249254, 0.431852, 0.149043, 0.119698, 0.117411, 0.119607, 0.128861, 0.128482, 0.121059]"
O=C1O[C@@]2(OC)C(=C1C)CC1=C(C)CC=C1[C@H](C)C2,"[-0.506818, 0.561125, -0.366632, 0.401216, -0.289278, -0.128358, -0.030692, -0.048157, -0.333654, -0.14722, -0.039051, 0.095861, -0.368123, -0.194666, -0.20479, 0.008056, 0.065699, -0.356933, -0.273194, 0.081798, 0.09592, 0.109056, 0.122642, 0.12934, 0.130336, 0.094115, 0.105382, 0.114845, 0.119626, 0.111767, 0.112711, 0.1139, 0.108172, 0.056067, 0.109136, 0.107924, 0.105251, 0.1114, 0.116222]"
Cn1c(=CC(=O)C(C)(C)C)sc(=Cc2cc(F)ccc2F)c1=O,"[-0.204277, -0.082928, 0.182497, -0.382921, 0.43173, -0.465076, 0.168677, -0.377076, -0.377857, -0.374354, 0.018171, -0.109864, -0.080743, 0.01362, -0.247321, 0.288312, -0.163443, -0.196566, -0.190891, 0.2324, -0.154141, 0.484928, -0.500469, 0.133227, 0.119629, 0.118008, 0.129133, 0.111099, 0.108593, 0.110441, 0.115698, 0.116908, 0.105886, 0.116548, 0.106687, 0.1151, 0.136531, 0.150611, 0.144542, 0.148953]"
CC(C)c1cc2nnc3c(F)c(CN)ccc3n2n1,"[-0.357907, 0.073556, -0.358014, 0.199473, -0.333267, 0.20723, -0.182623, -0.139337, -0.022651, 0.208907, -0.129362, -0.049165, 0.054362, -0.681319, -0.056032, -0.18929, 0.137983, 0.111935, -0.342809, 0.1093, 0.11102, 0.109109, 0.067974, 0.109293, 0.111028, 0.108847, 0.167297, 0.079805, 0.050205, 0.288374, 0.290598, 0.114666, 0.130814]"
N#Cc1nc(NC2CCCC3OCCC23)ccc1Cl,"[-0.407618, 0.261511, 0.157365, -0.426992, 0.397599, -0.408738, 0.147257, -0.186054, -0.110542, -0.206652, 0.189921, -0.339348, 0.075982, -0.184413, -0.092258, -0.212739, -0.075723, 0.041038, -0.095755, 0.29987, 0.062499, 0.074084, 0.086013, 0.069865, 0.070404, 0.081463, 0.08772, 0.04134, 0.058754, 0.040367, 0.080177, 0.087235, 0.066959, 0.130361, 0.139047]"
O=S(=O)(Nc1cnn(C2CCNCC2)c1)C(F)(F)F,"[-0.46512, 1.001944, -0.496662, -0.478506, 0.14728, -0.136295, -0.262162, 0.146111, 0.110519, -0.218871, 0.020324, -0.447471, 0.015052, -0.206714, -0.22411, 0.571115, -0.195743, -0.198925, -0.204035, 0.343291, 0.13568, 0.059619, 0.084776, 0.087987, 0.06443, 0.064481, 0.237116, 0.063158, 0.053915, 0.088438, 0.088496, 0.150881]"
O=C(O)CCC(F)(Cl)C(F)(F)Br,"[-0.557083, 0.710259, -0.560417, -0.262616, -0.236931, 0.276187, -0.153918, -0.138859, 0.445396, -0.174263, -0.166169, -0.128115, 0.426384, 0.138673, 0.129848, 0.131848, 0.119779]"
COc1ccc2c(c1O)[C@@]13C=C(C#N)CC[C@@]1(O)[C@@H](C2)N(C)CC3,"[-0.129565, -0.24194, 0.107361, -0.191048, -0.173729, 0.069034, -0.096482, 0.171252, -0.445189, 0.060255, -0.101821, 0.0251, 0.278496, -0.477107, -0.132109, -0.194284, 0.253131, -0.558263, 0.026538, -0.214641, -0.197545, -0.224009, -0.019635, -0.197601, 0.091988, 0.094288, 0.107779, 0.127237, 0.110763, 0.3848, 0.115865, 0.097564, 0.092884, 0.096674, 0.087869, 0.34782, 0.062648, 0.097567, 0.092517, 0.103716, 0.079572, 0.100491, 0.049629, 0.075693, 0.088568, 0.097865]"
O=C(OCC)C1=NN(C(=O)c2occc2)C2(C1)CC2,"[-0.522939, 0.547318, -0.276599, 0.1215, -0.364528, 0.09304, -0.200956, -0.071414, 0.439218, -0.494059, 0.06747, -0.123232, 0.046649, -0.193946, -0.171716, 0.230514, -0.24336, -0.275104, -0.287491, 0.070147, 0.069547, 0.118298, 0.115897, 0.119678, 0.128884, 0.150896, 0.163248, 0.122642, 0.122955, 0.115469, 0.131461, 0.12213, 0.128382]"
Ic1ncc2sccn12,"[-0.027134, 0.172443, -0.384532, -0.085658, 0.039653, 0.074511, -0.20792, -0.012977, -0.016951, 0.136517, 0.174917, 0.13713]"
CC(C)(C#N)N(C(=O)c1ccc(F)cc1Br)C1CC1,"[-0.410957, 0.303863, -0.411506, 0.258362, -0.446632, -0.248973, 0.480026, -0.514374, -0.091815, -0.057203, -0.229092, 0.330089, -0.157893, -0.270584, 0.115808, -0.077004, 0.099178, -0.239516, -0.249379, 0.139743, 0.129019, 0.136167, 0.144225, 0.135595, 0.137235, 0.12901, 0.149717, 0.160126, 0.05931, 0.118589, 0.129473, 0.124518, 0.124876]"
Cn1c(=O)c2c(nc3oc(-c4ccco4)cn23)n(C)c1=O,"[-0.198788, -0.196688, 0.472647, -0.539676, -0.177779, 0.270411, -0.527285, 0.459609, -0.176831, 0.110952, 0.134105, -0.206116, -0.194639, 0.040265, -0.143514, -0.121204, -0.009107, -0.118539, -0.197899, 0.567421, -0.570727, 0.127006, 0.115681, 0.115697, 0.154312, 0.149113, 0.121452, 0.174959, 0.115828, 0.131773, 0.117559]"
CS(=O)(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1,"[-0.519525, 1.158805, -0.600546, -0.601828, -0.011154, -0.260386, 0.104777, 0.036327, -0.128334, -0.082883, -0.095985, -0.089878, -0.126506, 0.115043, 0.139867, -0.159178, -0.078741, -0.09977, -0.078299, -0.160896, -0.293841, 0.180498, 0.175964, 0.191721, 0.163378, 0.112857, 0.106363, 0.107148, 0.108311, 0.113877, 0.118038, 0.113156, 0.106243, 0.109668, 0.125707]"
Cn1ccnc1C1CCCN1CCSc1ccccc1F,"[-0.227714, 0.046966, -0.155356, -0.050941, -0.477739, 0.213011, 0.051782, -0.15983, -0.134669, -0.024637, -0.204413, -0.01941, -0.151423, -0.116669, -0.053461, -0.103645, -0.119248, -0.06425, -0.228149, 0.267108, -0.14976, 0.110133, 0.112471, 0.105098, 0.129004, 0.111481, 0.056688, 0.082825, 0.087395, 0.072515, 0.079004, 0.047568, 0.049523, 0.065795, 0.06379, 0.115668, 0.093405, 0.117724, 0.110888, 0.109885, 0.141587]"
Cc1noc(C=Cc2ccccc2OCCN2CCOCC2)n1,"[-0.415065, 0.392407, -0.288798, -0.088423, 0.422232, -0.226346, -0.01843, -0.027251, -0.118218, -0.137099, -0.070221, -0.218989, 0.224359, -0.251672, 0.049309, -0.059754, -0.191024, -0.085137, 0.04689, -0.297612, 0.041169, -0.081465, -0.510051, 0.153032, 0.147779, 0.148494, 0.145274, 0.113949, 0.107595, 0.103282, 0.10356, 0.106132, 0.069334, 0.069815, 0.071363, 0.074411, 0.068944, 0.051955, 0.048402, 0.073718, 0.047806, 0.070749, 0.079699, 0.053897]"
ClCc1sc2c(c1)C(=O)c1c(ccs1)C2=O,"[-0.180916, -0.062989, 0.033856, 0.136743, -0.130146, -0.037599, -0.163113, 0.423311, -0.439898, -0.138154, -0.041054, -0.11495, -0.164003, 0.171775, 0.422935, -0.441904, 0.12863, 0.134336, 0.150608, 0.142964, 0.169567]"
S1c2c(cccc2)NC2C(=O)N(c3cc([N+]([O-])=O)ccc3)C(=O)C12,"[-0.059626, -0.045846, 0.193768, -0.202011, -0.082554, -0.124895, -0.121872, -0.398828, 0.019194, 0.503256, -0.457104, -0.259542, 0.217999, -0.190447, 0.072017, 0.584862, -0.39241, -0.384957, -0.115034, -0.064533, -0.134672, 0.535157, -0.443782, -0.175732, 0.125211, 0.104087, 0.108965, 0.118688, 0.287541, 0.095545, 0.145303, 0.131577, 0.126317, 0.136259, 0.1481]"
CCCC(C)C(=O)C(C#N)c1cc(C)ccc1OC,"[-0.329766, -0.067539, -0.14218, -0.053699, -0.347684, 0.450344, -0.439283, -0.156678, 0.31893, -0.459218, -0.022446, -0.175671, 0.141036, -0.372833, -0.13007, -0.228127, 0.202063, -0.204378, -0.126048, 0.100221, 0.101558, 0.098254, 0.06634, 0.06408, 0.076103, 0.084803, 0.067996, 0.10962, 0.110453, 0.111892, 0.13957, 0.119369, 0.116596, 0.12046, 0.118161, 0.108996, 0.122778, 0.099136, 0.098699, 0.108164]"
CCOC(=O)c1cnc(SCSc2nnc(C)s2)nc1N,"[-0.364786, 0.125505, -0.28948, 0.586629, -0.543224, -0.303889, 0.177618, -0.425078, 0.373033, -0.030017, -0.172637, 0.003492, 0.090937, -0.23303, -0.244616, 0.233466, -0.392662, 0.009474, -0.499903, 0.502634, -0.623828, 0.115889, 0.117682, 0.115624, 0.06569, 0.064252, 0.10049, 0.153111, 0.149928, 0.144832, 0.145456, 0.152414, 0.350941, 0.344051]"
CCn1nc(C)c(S(=O)(=O)N(c2ccccc2)C(C)C#N)c1C,"[-0.356047, 0.007061, 0.115533, -0.373367, 0.281486, -0.394597, -0.379094, 1.165023, -0.584372, -0.566234, -0.396879, 0.174073, -0.152238, -0.085971, -0.095115, -0.073733, -0.157701, 0.166165, -0.378309, 0.267677, -0.441391, 0.225314, -0.404273, 0.121281, 0.122751, 0.112815, 0.098385, 0.084938, 0.141218, 0.129752, 0.136719, 0.111374, 0.107079, 0.10692, 0.107014, 0.123065, 0.10802, 0.131973, 0.126025, 0.13615, 0.154552, 0.139151, 0.137809]"
BrCc1oc(=O)c2c(n1)cccc2C,"[-0.127816, -0.201731, 0.473392, -0.292441, 0.597578, -0.493065, -0.222644, 0.255402, -0.475763, -0.175527, -0.041907, -0.173228, 0.19781, -0.384041, 0.160926, 0.155304, 0.129473, 0.115336, 0.119299, 0.132096, 0.119133, 0.132414]"
CC(C)(C)N=CN1C=Cc2nc3ccccc3cc2C1,"[-0.397928, 0.381985, -0.409332, -0.405491, -0.45225, 0.177024, -0.050541, 0.022521, -0.297762, 0.239164, -0.423085, 0.201582, -0.172064, -0.085483, -0.105654, -0.139739, 0.028537, -0.14641, 0.010598, -0.026114, 0.110829, 0.110039, 0.108578, 0.108055, 0.115756, 0.114983, 0.106694, 0.114726, 0.11397, 0.076946, 0.112517, 0.133066, 0.117114, 0.105948, 0.105603, 0.1062, 0.119149, 0.084835, 0.085435]"
CCOC(=O)c1cc(C(=O)OCC)c(C(F)(F)F)nc1Cl,"[-0.361972, 0.125079, -0.284412, 0.588363, -0.514674, -0.130204, -0.010532, -0.094128, 0.561478, -0.501627, -0.280479, 0.128723, -0.367867, 0.082199, 0.739108, -0.234891, -0.23389, -0.238448, -0.33235, 0.30368, -0.067169, 0.116974, 0.119062, 0.114875, 0.073778, 0.0694, 0.136733, 0.070507, 0.06839, 0.117056, 0.117435, 0.119798]"
O=C(O)C1CCC(=O)N1c1ccccc1Br,"[-0.537761, 0.637997, -0.549865, -0.010201, -0.135689, -0.2531, 0.531968, -0.55309, -0.214642, 0.141394, -0.158044, -0.085781, -0.081449, -0.128994, 0.043084, -0.086717, 0.424951, 0.087447, 0.098233, 0.097838, 0.126387, 0.125575, 0.130126, 0.110174, 0.115162, 0.124998]"
CCN1c2ncccc2C(=O)NC12CCN(Cc1cccs1)CC2,"[-0.357299, 0.038341, -0.238828, 0.332865, -0.402867, 0.124699, -0.207112, -0.015821, -0.196628, 0.553628, -0.579536, -0.508585, 0.367049, -0.241686, -0.016727, -0.219132, -0.062008, 0.016381, -0.18419, -0.119727, -0.197081, 0.054309, -0.016886, -0.266741, 0.112039, 0.117112, 0.092098, 0.071553, 0.074286, 0.086509, 0.121617, 0.116728, 0.316935, 0.113609, 0.112157, 0.050704, 0.062842, 0.084144, 0.06651, 0.127946, 0.121427, 0.149498, 0.081207, 0.060044, 0.097349, 0.107267]"
O=C(Cn1nc(-c2ccco2)n(C2CC2)c1=O)NCC1CCCO1,"[-0.554934, 0.547445, -0.16905, -0.05203, -0.352911, 0.211604, 0.126951, -0.197276, -0.20012, 0.040454, -0.130509, -0.202094, 0.113795, -0.263635, -0.243325, 0.546892, -0.542956, -0.407409, -0.054241, 0.184321, -0.190879, -0.152183, 0.067932, -0.320457, 0.123365, 0.127769, 0.146595, 0.147146, 0.125025, 0.081287, 0.115822, 0.125999, 0.134637, 0.124626, 0.297674, 0.084046, 0.073845, 0.045764, 0.089833, 0.087392, 0.077309, 0.082117, 0.060525, 0.043835]"
CC(C)(C)OC(=O)N1CC(C(F)F)CC1C(=O)O,"[-0.434372, 0.454492, -0.436886, -0.421087, -0.361896, 0.677575, -0.590745, -0.239095, -0.027038, -0.105802, 0.427406, -0.23, -0.225856, -0.173674, 0.000699, 0.644685, -0.544748, -0.551469, 0.127205, 0.123229, 0.120623, 0.12868, 0.127006, 0.125128, 0.121031, 0.12096, 0.121316, 0.092793, 0.078988, 0.097905, 0.03652, 0.096771, 0.106365, 0.091389, 0.421902]"
Cc1ccc(C)n1NC(=O)CN(C(C)C)C(C)C,"[-0.383875, 0.15118, -0.291845, -0.28199, 0.131973, -0.379625, 0.060987, -0.329789, 0.530482, -0.528437, -0.185798, -0.262715, 0.221757, -0.391011, -0.392963, 0.215074, -0.393256, -0.379523, 0.136559, 0.121613, 0.114172, 0.131764, 0.13155, 0.114757, 0.120049, 0.139089, 0.27085, 0.115463, 0.09876, 0.041873, 0.109169, 0.112804, 0.117535, 0.107802, 0.100446, 0.109964, 0.033164, 0.110947, 0.108608, 0.108308, 0.111573, 0.114611, 0.107941]"
O=C(O)c1cccnc1SNc1cc(F)cc(F)c1,"[-0.552238, 0.661537, -0.533372, -0.1418, -0.023931, -0.163482, 0.123705, -0.336999, 0.16828, 0.064144, -0.391717, 0.305727, -0.371194, 0.355999, -0.159027, -0.403256, 0.356011, -0.157553, -0.362241, 0.430667, 0.128947, 0.12871, 0.09775, 0.298046, 0.158926, 0.173398, 0.144963]"
S1(=O)(=O)N(CC#C)C=C(C(=O)OCC)C(C)N1,"[1.241701, -0.536138, -0.5526, -0.252374, 0.024385, 0.003686, -0.348398, 0.062817, -0.273519, 0.575947, -0.538402, -0.308816, 0.129226, -0.364446, 0.242365, -0.387552, -0.558133, 0.111171, 0.124404, 0.251609, 0.118311, 0.061301, 0.057418, 0.114962, 0.113639, 0.114148, 0.059736, 0.123928, 0.138126, 0.121421, 0.330078]"
O=P(O)(O)C(c1ccc(O)cc1)P(=O)(O)O,"[-0.820008, 1.3921, -0.681086, -0.68961, -0.558146, 0.087462, -0.117019, -0.225651, 0.330823, -0.527882, -0.253421, -0.115214, 1.395482, -0.811962, -0.679131, -0.689258, 0.465254, 0.463488, 0.181999, 0.119361, 0.134625, 0.423751, 0.13932, 0.114613, 0.456268, 0.463843]"
NC(CO)c1nnc(-c2ccccc2)n1-c1ccccc1,"[-0.68859, 0.094781, 0.084175, -0.540382, 0.205379, -0.315157, -0.30246, 0.222225, 0.01774, -0.118809, -0.090836, -0.094985, -0.089469, -0.117371, -0.126193, 0.168435, -0.158836, -0.076063, -0.096231, -0.07677, -0.166145, 0.293303, 0.287259, 0.069157, 0.056206, 0.063698, 0.362917, 0.116503, 0.107654, 0.105851, 0.107722, 0.108135, 0.126018, 0.11345, 0.109385, 0.112422, 0.125881]"
Clc1ccc(-n2nc(C(=O)n3nc(C)cc3C)c(O)c2)cc1,"[-0.135013, 0.145698, -0.137083, -0.135597, 0.139192, 0.163717, -0.285723, -0.063732, 0.516071, -0.447806, -0.018848, -0.365964, 0.288432, -0.386684, -0.36333, 0.226162, -0.399337, 0.215635, -0.453248, -0.25283, -0.153249, -0.138981, 0.134082, 0.129402, 0.131905, 0.130685, 0.133601, 0.160851, 0.13421, 0.124121, 0.141706, 0.409277, 0.15573, 0.125603, 0.131343]"
O=C1c2c(occ2C)CC(=C)/C=C\[C@@H](OC)[C@H](C)C1,"[-0.481621, 0.510975, -0.247888, 0.226435, -0.163047, -0.079549, 0.072849, -0.350226, -0.248493, 0.185581, -0.399024, -0.150861, -0.163516, 0.157209, -0.253419, -0.138945, 0.056937, -0.357632, -0.296749, 0.13001, 0.117309, 0.121066, 0.123616, 0.127582, 0.120109, 0.140998, 0.138691, 0.109598, 0.110548, 0.038772, 0.10168, 0.080459, 0.077818, 0.052694, 0.108346, 0.104468, 0.104902, 0.113182, 0.099134]"
CC12CCC3=C(CCc4cc(O)ccc43)C1CCC2O,"[-0.363352, 0.098544, -0.171709, -0.14084, -0.024661, 0.022133, -0.152578, -0.159705, 0.096026, -0.292517, 0.327383, -0.514764, -0.275052, -0.112497, -0.026823, -0.048334, -0.152246, -0.205412, 0.212697, -0.571742, 0.10741, 0.112638, 0.101168, 0.06714, 0.075715, 0.079354, 0.073523, 0.07848, 0.082637, 0.081465, 0.085983, 0.132193, 0.403245, 0.122521, 0.099871, 0.060808, 0.069859, 0.074659, 0.074457, 0.08114, 0.015762, 0.375419]"
Brc1ccc(C(=O)NN/C=C/C(=O)c2ccccc2)cc1,"[-0.125857, 0.124429, -0.133619, -0.088738, -0.054201, 0.512747, -0.533175, -0.322106, -0.197054, 0.127893, -0.36241, 0.445716, -0.515222, -0.023505, -0.105214, -0.094841, -0.090136, -0.096483, -0.118767, -0.078749, -0.134343, 0.129636, 0.11995, 0.29588, 0.277682, 0.112121, 0.133295, 0.112529, 0.105044, 0.105735, 0.105945, 0.108415, 0.126317, 0.131089]"
C[C@H]1C(C[n+]2cccc(N)c2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12,"[-0.362461, 0.008352, -0.010144, -0.094679, 0.153387, -0.00755, -0.084032, -0.134178, 0.296177, -0.619042, -0.120601, -0.007591, 0.635195, -0.547624, -0.488834, -0.258906, 0.527257, -0.435757, -0.238594, 0.3027, -0.401611, -0.558975, 0.074993, 0.121302, 0.111597, 0.128382, 0.065597, 0.127962, 0.121004, 0.143028, 0.1501, 0.151779, 0.352283, 0.349039, 0.141519, 0.431871, 0.1211, 0.026895, 0.11783, 0.128431, 0.132387, 0.37218, 0.078231]"
Cc1c(Sc2ccccc2Cl)n(COCCO)c(=O)[nH]c1=O,"[-0.33862, -0.101281, 0.110491, -0.034524, 0.000639, -0.11184, -0.087607, -0.072223, -0.151662, 0.109026, -0.085332, -0.239828, 0.143692, -0.274258, 0.002618, 0.080977, -0.537917, 0.641951, -0.571427, -0.483191, 0.544064, -0.536525, 0.118723, 0.130208, 0.117403, 0.12225, 0.114829, 0.11707, 0.136691, 0.066234, 0.093456, 0.06726, 0.081858, 0.077424, 0.031972, 0.354676, 0.362724]"
CCOC(=O)C1CC1C1N=c2ccc(C(=O)O)cc2=N1,"[-0.364884, 0.123149, -0.295478, 0.605699, -0.555378, -0.183802, -0.232239, -0.051112, 0.230048, -0.397397, 0.20121, -0.121568, -0.097387, -0.051857, 0.64509, -0.514476, -0.530751, -0.132565, 0.20264, -0.388192, 0.115162, 0.116377, 0.114717, 0.066817, 0.067115, 0.123982, 0.132813, 0.133648, 0.111776, 0.106701, 0.131538, 0.124832, 0.419217, 0.144555]"
O=C(Nc1ccccc1)N/C(N1CCCC1)=C/C#N,"[-0.554599, 0.691924, -0.454258, 0.252252, -0.216676, -0.08143, -0.130477, -0.077426, -0.201844, -0.498576, 0.369998, -0.136469, -0.010058, -0.137633, -0.132166, -0.022006, -0.429102, 0.339895, -0.550257, 0.312334, 0.11829, 0.106419, 0.103662, 0.108039, 0.129577, 0.309947, 0.081571, 0.075337, 0.080611, 0.086932, 0.078407, 0.085317, 0.066931, 0.067668, 0.167867]"
CN(C)C=C1CCC(=O)c2cc(NC(=O)c3ccccc3)c(=O)oc21,"[-0.239542, 0.069202, -0.228604, 0.010603, -0.154874, -0.124489, -0.246734, 0.464123, -0.517102, -0.213137, -0.068015, 0.022617, -0.399349, 0.53654, -0.54091, -0.037509, -0.119575, -0.091017, -0.09776, -0.090657, -0.12299, 0.521021, -0.537817, -0.243376, 0.260549, 0.127606, 0.111797, 0.109708, 0.121435, 0.122595, 0.110412, 0.103216, 0.083285, 0.078317, 0.110842, 0.109161, 0.138197, 0.307999, 0.118169, 0.10781, 0.105821, 0.107757, 0.114676]"
O=c1c2ccccc2nnn1C1CCN(Cc2ccccc2F)CC1,"[-0.519692, 0.448958, -0.097001, -0.074803, -0.085522, -0.060304, -0.137271, 0.169211, -0.257219, -0.006256, -0.042625, 0.112871, -0.207592, -0.01776, -0.210478, -0.056767, -0.029778, -0.111793, -0.126622, -0.077267, -0.234816, 0.241946, -0.159784, -0.020653, -0.199012, 0.116618, 0.117396, 0.115803, 0.127013, 0.075844, 0.094626, 0.087264, 0.076775, 0.055086, 0.08402, 0.058814, 0.103299, 0.105889, 0.107661, 0.137391, 0.037725, 0.060544, 0.101235, 0.097029]"
Cc1nccc2c1[nH]c1c(CN(C)C)c(O)ccc21,"[-0.388552, 0.227537, -0.402778, 0.052409, -0.190912, 0.014748, 0.067743, -0.330021, 0.159732, -0.148289, -0.043715, -0.148532, -0.216176, -0.226442, 0.294232, -0.477281, -0.284371, -0.075185, -0.077408, 0.121936, 0.121527, 0.130704, 0.07905, 0.120333, 0.300136, 0.084515, 0.071809, 0.09151, 0.071124, 0.096559, 0.090702, 0.074857, 0.104186, 0.396941, 0.124239, 0.113135]"
Cc1csc(=NC(P(=O)(O)O)P(=O)(O)O)n1C,"[-0.392337, 0.217278, -0.355534, 0.010867, 0.256598, -0.397712, -0.364669, 1.343719, -0.814803, -0.688751, -0.668229, 1.352744, -0.817645, -0.680509, -0.673099, -0.056272, -0.210855, 0.134083, 0.146122, 0.132757, 0.175149, 0.156848, 0.4629, 0.459301, 0.466886, 0.454206, 0.113108, 0.124225, 0.113622]"
O=C1N([C@@H]2c3c(ccc(C#N)c3)C(C)(C)[C@H]2O)CCCC1,"[-0.588125, 0.520992, -0.199324, 0.031922, 0.005487, 0.04037, -0.127849, -0.105849, 0.039554, 0.277233, -0.454459, -0.13421, 0.130949, -0.38717, -0.380718, 0.158848, -0.539294, -0.015761, -0.15198, -0.105592, -0.254807, 0.104983, 0.119192, 0.121295, 0.129988, 0.114668, 0.106378, 0.11576, 0.115481, 0.111321, 0.113438, 0.040637, 0.371607, 0.057619, 0.06796, 0.08386, 0.087283, 0.073048, 0.07643, 0.113894, 0.114945]"
Cc1ccc(-c2ocnc2C(=O)OCCCF)cc1,"[-0.378667, 0.176354, -0.162891, -0.108371, 0.000673, 0.189679, -0.171637, 0.220576, -0.375845, -0.06667, 0.56988, -0.535181, -0.269118, 0.079979, -0.220632, 0.12411, -0.212875, -0.092673, -0.164085, 0.122598, 0.120121, 0.119703, 0.113096, 0.112831, 0.127943, 0.071659, 0.071526, 0.10238, 0.101351, 0.053421, 0.05169, 0.113772, 0.115303]"
S(=O)(=O)(N(c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C)N,"[1.304111, -0.583686, -0.580183, -0.294433, 0.186878, -0.178297, -0.126714, 0.044395, 0.079032, -0.131059, -0.082926, -0.139907, 0.760362, -0.248032, -0.257373, -0.25877, -0.080472, -0.132012, -0.127345, -0.164045, -0.205023, -0.807747, 0.122825, 0.112808, 0.116392, 0.120138, 0.116691, 0.117434, 0.113675, 0.128339, 0.128434, 0.106498, 0.101161, 0.373308, 0.365544]"
CCOC(=O)c1cn2nc(OS(C)(=O)=O)cc2nc1C,"[-0.366302, 0.11742, -0.260774, 0.580124, -0.551418, -0.238781, 0.065651, 0.148229, -0.435498, 0.425008, -0.359668, 1.307213, -0.542021, -0.551329, -0.550087, -0.423971, 0.3034, -0.426617, 0.351776, -0.410051, 0.116158, 0.116933, 0.119023, 0.068665, 0.069705, 0.143039, 0.204921, 0.18863, 0.201639, 0.191033, 0.126741, 0.135788, 0.135422]"
O=C(OCc1ccccc1)NCC1(CC(=O)OC)OCCO1,"[-0.579128, 0.709695, -0.339171, 0.033298, 0.05314, -0.13068, -0.093408, -0.098372, -0.095551, -0.140689, -0.457371, -0.096442, 0.446289, -0.425854, 0.643155, -0.528567, -0.262566, -0.126655, -0.329093, 0.044299, 0.044187, -0.336713, 0.078683, 0.084774, 0.114958, 0.105012, 0.102512, 0.103429, 0.107881, 0.313706, 0.088441, 0.110151, 0.140943, 0.154377, 0.102284, 0.104035, 0.110279, 0.060841, 0.059676, 0.052424, 0.071792]"
O=C[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O,"[-0.400723, 0.311649, 0.067789, -0.325495, 0.22148, -0.151495, 0.279184, -0.476275, 0.275483, -0.506238, 0.433759, -0.63838, -0.054116, -0.384338, 0.133007, 0.101609, -0.529716, 0.140611, -0.550786, 0.062151, 0.104991, 0.082968, 0.079606, 0.356045, 0.348832, 0.11369, 0.082016, 0.376864, 0.055944, 0.389884]"
Brc1c(=O)[nH]c(N)nc1-c1c(F)cccc1F,"[-0.069192, -0.2007, 0.550945, -0.549076, -0.457999, 0.627493, -0.689327, -0.541191, 0.276372, -0.218855, 0.292886, -0.138841, -0.252229, -0.025783, -0.252204, 0.292252, -0.139255, 0.354621, 0.36575, 0.363837, 0.146292, 0.118254, 0.145949]"
CCCCn1c(Br)nc2c(N)ncnc12,"[-0.326232, -0.066982, -0.156836, -0.020228, -0.089681, 0.26897, -0.036956, -0.429443, -0.044284, 0.437401, -0.633476, -0.509408, 0.269467, -0.473493, 0.268504, 0.100144, 0.100727, 0.097746, 0.065785, 0.069245, 0.086382, 0.072691, 0.079486, 0.095631, 0.347615, 0.34913, 0.078094]"
O1c2c(cc(OC)c(OC)c2)OCC1(OC)C1=NCCN1,"[-0.281071, 0.148668, 0.130544, -0.320176, 0.13571, -0.189293, -0.129509, 0.149825, -0.200843, -0.126113, -0.30454, -0.21756, -0.05991, 0.329754, -0.295455, -0.117771, 0.289877, -0.477549, 0.007727, 0.005286, -0.404863, 0.144171, 0.094301, 0.097, 0.108466, 0.089091, 0.093093, 0.091207, 0.154738, 0.112784, 0.088711, 0.105404, 0.089918, 0.091167, 0.075063, 0.073829, 0.066145, 0.062393, 0.289781]"
CN1C(=O)C(O)(C2CC(C(C)(C)C)CCC2=O)c2ccccc21,"[-0.203734, -0.115847, 0.412823, -0.493266, 0.205535, -0.551159, -0.175305, -0.172534, -0.020186, 0.232049, -0.385902, -0.388129, -0.381873, -0.146398, -0.264598, 0.510867, -0.473507, -0.065828, -0.085537, -0.138673, -0.079288, -0.198323, 0.137635, 0.10781, 0.122307, 0.108972, 0.374552, 0.111875, 0.081936, 0.082695, 0.052734, 0.104339, 0.113955, 0.107407, 0.108341, 0.102025, 0.106307, 0.104489, 0.107057, 0.107454, 0.081318, 0.073967, 0.116387, 0.12695, 0.111453, 0.105564, 0.106207, 0.115078]"
Cc1nnsc1-c1nn2c(-c3cc(C(C)C)nn3C)nnc2s1,"[-0.396343, 0.230678, -0.150388, -0.152666, 0.18314, -0.119099, 0.152665, -0.204071, 0.078026, 0.18841, 0.025343, -0.320896, 0.16436, 0.084013, -0.357124, -0.357409, -0.350322, 0.204594, -0.250863, -0.251893, -0.281845, 0.156482, 0.08205, 0.153171, 0.141109, 0.140192, 0.141204, 0.062512, 0.106871, 0.10266, 0.105936, 0.10517, 0.107728, 0.102677, 0.119156, 0.119305, 0.135469]"
COc1c(F)ccc(F)c1C(=O)Nc1cccc(-c2nncn2C)c1,"[-0.132162, -0.17173, 0.149839, 0.155693, -0.142183, -0.164984, -0.232863, 0.294813, -0.140591, -0.273257, 0.572891, -0.511495, -0.416396, 0.259447, -0.187329, -0.07066, -0.160653, 0.040712, 0.199581, -0.313035, -0.277832, 0.049516, 0.017172, -0.226121, -0.222006, 0.10792, 0.110832, 0.103238, 0.151251, 0.150128, 0.297814, 0.131282, 0.111706, 0.112096, 0.131739, 0.123697, 0.118128, 0.126758, 0.127046]"
O=S(=O)(c1cccc(F)c1F)N1CCCC2(C1)OCCO2,"[-0.557285, 1.126053, -0.560753, -0.200843, -0.078549, -0.075369, -0.181476, 0.187373, -0.130127, 0.183702, -0.110943, -0.291444, -0.003299, -0.125684, -0.253518, 0.443072, -0.133984, -0.347253, 0.042618, 0.046093, -0.344478, 0.128513, 0.122905, 0.151224, 0.0724, 0.064587, 0.078771, 0.091775, 0.106742, 0.101254, 0.085487, 0.107771, 0.066701, 0.061616, 0.058273, 0.068077]"
Brc1ccc([C@H]2C(=C)C(=O)N[C@@H]2C)cc1,"[-0.145107, 0.108766, -0.13395, -0.124291, 0.081331, -0.096551, -0.009359, -0.29151, 0.517394, -0.579329, -0.44999, 0.200434, -0.397432, -0.134697, -0.137291, 0.125958, 0.113161, 0.092716, 0.146033, 0.147851, 0.32741, 0.04229, 0.119275, 0.119483, 0.117385, 0.116015, 0.124007]"
Cc1nc(C)n(C(C)CNC(=O)C2Oc3ccccc3O2)n1,"[-0.409282, 0.38536, -0.552753, 0.346105, -0.422955, 0.029908, 0.126441, -0.380329, -0.02693, -0.394949, 0.462032, -0.525824, 0.239609, -0.262376, 0.146712, -0.19924, -0.111584, -0.111976, -0.192877, 0.153941, -0.251315, -0.404109, 0.136891, 0.136265, 0.137411, 0.148853, 0.145172, 0.141366, 0.071344, 0.121012, 0.114811, 0.124271, 0.089266, 0.101256, 0.30107, 0.086092, 0.141868, 0.1096, 0.11049, 0.139352]"
O=C1c2cnn(-c3ccccc3Cl)c2CC2c3ccccc3CCN12,"[-0.560818, 0.502789, -0.217834, 0.016995, -0.31574, 0.09037, 0.084198, -0.145531, -0.088123, -0.0735, -0.143197, 0.090924, -0.091712, 0.139989, -0.248891, 0.116012, -0.003692, -0.139287, -0.106261, -0.095724, -0.156831, 0.071479, -0.193295, -0.010158, -0.219503, 0.13234, 0.136188, 0.114546, 0.117259, 0.130998, 0.115284, 0.117372, 0.054639, 0.104647, 0.105367, 0.102652, 0.10973, 0.104701, 0.098861, 0.088633, 0.064123]"
COc1ccc(OC)c(N=C(N)c2ccccc2Cl)c1,"[-0.127132, -0.221697, 0.260639, -0.233705, -0.173628, 0.129411, -0.233268, -0.131788, 0.16843, -0.484768, 0.447216, -0.672691, -0.068991, -0.092698, -0.103845, -0.067238, -0.160341, 0.130587, -0.10972, -0.32292, 0.105651, 0.094323, 0.093122, 0.125215, 0.126708, 0.085984, 0.084975, 0.092971, 0.326611, 0.34001, 0.119984, 0.11021, 0.10792, 0.12744, 0.127021]"
N#CC1=NC(c2ccccc2)C(c2ccccc2)=NC1C(N)=O,"[-0.390733, 0.25155, 0.214618, -0.30569, 0.035561, 0.058001, -0.125974, -0.087003, -0.096249, -0.085118, -0.140122, 0.209307, 0.019764, -0.127021, -0.092487, -0.086478, -0.092495, -0.1118, -0.365904, -0.034457, 0.590538, -0.670933, -0.557875, 0.100601, 0.105697, 0.107652, 0.104445, 0.106356, 0.108539, 0.110023, 0.108169, 0.102443, 0.109555, 0.103884, 0.123305, 0.35714, 0.343193]"
O=C1CC(C(F)(F)F)c2c(n(C3CCCCCCC3)[nH]c2=O)N1,"[-0.537164, 0.619068, -0.28093, -0.113444, 0.754176, -0.24678, -0.259846, -0.240041, -0.279428, 0.284221, -0.097905, 0.105482, -0.208164, -0.088029, -0.14869, -0.12941, -0.134044, -0.123553, -0.187314, -0.364897, 0.497044, -0.560467, -0.421958, 0.141649, 0.142639, 0.118731, 0.060002, 0.089986, 0.084716, 0.078612, 0.07247, 0.069934, 0.071847, 0.06865, 0.068182, 0.069912, 0.070535, 0.067812, 0.070014, 0.084475, 0.085033, 0.31054, 0.336332]"
NCC(c1ccc2c(c1)CCCS2(=O)=O)c1ccco1,"[-0.681447, 0.047035, -0.104596, 0.109468, -0.146491, -0.06097, -0.158031, 0.115418, -0.199224, -0.177956, -0.105816, -0.297827, 1.108599, -0.616845, -0.620079, 0.197516, -0.25517, -0.197202, 0.008291, -0.167183, 0.267849, 0.286898, 0.059803, 0.043842, 0.100876, 0.117521, 0.118399, 0.119745, 0.09798, 0.100585, 0.096639, 0.089656, 0.142388, 0.156135, 0.146282, 0.142332, 0.115582]"
Fc1ccc(CN2C3=NCCN3C(=O)c3nn[nH]c32)cc1,"[-0.162291, 0.304112, -0.216673, -0.094896, 0.039694, -0.049668, -0.160941, 0.409228, -0.514353, 0.016335, -0.028132, -0.215793, 0.495794, -0.514502, -0.126802, -0.179721, -0.086478, -0.210479, 0.248629, -0.128524, -0.219399, 0.144026, 0.114213, 0.098133, 0.110802, 0.079747, 0.082683, 0.090504, 0.089929, 0.324821, 0.114854, 0.14515]"
O=C1CNC(NC(=O)c2cnc3sccn3c2=O)=N1,"[-0.537139, 0.583686, -0.131141, -0.408094, 0.583454, -0.441651, 0.581354, -0.528203, -0.301306, 0.185178, -0.41059, 0.288538, 0.140291, -0.200638, 0.0136, -0.108086, 0.506041, -0.503939, -0.648565, 0.115995, 0.119875, 0.322089, 0.32249, 0.114047, 0.187171, 0.155546]"
S(=O)(=O)(On1c(=O)[nH]c2c(cncc2)c1=O)CCCC,"[1.204706, -0.548382, -0.542217, -0.259102, -0.075796, 0.612547, -0.532224, -0.419448, 0.28795, -0.205462, 0.135588, -0.358127, 0.128725, -0.249641, 0.480157, -0.484993, -0.321688, -0.100625, -0.068199, -0.3261, 0.358128, 0.10273, 0.10187, 0.145531, 0.159805, 0.154039, 0.086552, 0.085261, 0.072133, 0.070569, 0.102672, 0.1013, 0.101739]"
OCc1c(-c2ccccc2)nn(-c2ccccc2)c1Cl,"[-0.55553, 0.127563, -0.141893, 0.111799, 0.055117, -0.133881, -0.096878, -0.10245, -0.0942, -0.122828, -0.335339, 0.085755, 0.151315, -0.178204, -0.073509, -0.109353, -0.080426, -0.159336, 0.112328, -0.046953, 0.373848, 0.059022, 0.043889, 0.107313, 0.106236, 0.104812, 0.106847, 0.109072, 0.120591, 0.110168, 0.107526, 0.111637, 0.125942]"
c1ccc(CN2CCC(n3cccc3-c3cnco3)CC2)cc1,"[-0.110981, -0.09602, -0.13888, 0.086232, -0.074873, -0.212314, -0.019672, -0.208314, 0.130775, -0.032914, -0.07666, -0.206326, -0.225488, 0.034351, 0.142008, -0.100225, -0.386881, 0.204753, -0.17557, -0.199309, -0.016573, -0.15773, -0.09584, 0.101527, 0.100935, 0.100879, 0.052595, 0.07925, 0.054351, 0.075907, 0.086542, 0.097672, 0.050094, 0.109293, 0.129211, 0.133498, 0.14103, 0.123409, 0.091741, 0.099514, 0.065309, 0.039248, 0.103062, 0.101385]"
CCc1c(O)nc(SCC(N)=O)n(-c2ccc(OC)cc2)c1=O,"[-0.330246, -0.077757, -0.276559, 0.450914, -0.468279, -0.488636, 0.321461, -0.031389, -0.281222, 0.64243, -0.693919, -0.594632, -0.202406, 0.140208, -0.124005, -0.227629, 0.270124, -0.211152, -0.134298, -0.197088, -0.129185, 0.49519, -0.53083, 0.108361, 0.093694, 0.113371, 0.095167, 0.071159, 0.401991, 0.144123, 0.160934, 0.317376, 0.34806, 0.127737, 0.126654, 0.098796, 0.098185, 0.111761, 0.132926, 0.12861]"
O=C(O)N(C=Cc1ccccc1)Cc1ccccc1,"[-0.610116, 0.722539, -0.560176, -0.178514, 0.010989, -0.227503, 0.117887, -0.147575, -0.096465, -0.115945, -0.094215, -0.152924, -0.053654, 0.077212, -0.151016, -0.089387, -0.108682, -0.086954, -0.143224, 0.431506, 0.10908, 0.104321, 0.105546, 0.103597, 0.102415, 0.103219, 0.104551, 0.105604, 0.090101, 0.107815, 0.10315, 0.104039, 0.102676, 0.110104]"
CN(Cc1cnn(C)c1)C(CN)c1ccc(Cl)s1,"[-0.227929, -0.188401, -0.045598, -0.025216, -0.077103, -0.35658, 0.22468, -0.256487, -0.153575, 0.060673, 0.022962, -0.67783, 0.001578, -0.150925, -0.185319, 0.047684, -0.076537, 0.033155, 0.081954, 0.103584, 0.095657, 0.070316, 0.061288, 0.123495, 0.122619, 0.121158, 0.129393, 0.130769, 0.047998, 0.046301, 0.070742, 0.284484, 0.266761, 0.130655, 0.143592]"
CNc1ncc(OC2CC2)cc1NS(C)(=O)=O,"[-0.166329, -0.387806, 0.245903, -0.35304, -0.089408, 0.218106, -0.248301, 0.164211, -0.265782, -0.273278, -0.271427, 0.159375, -0.528163, 1.279996, -0.540217, -0.597659, -0.579338, 0.09607, 0.10412, 0.077124, 0.263218, 0.097838, 0.069101, 0.117929, 0.131084, 0.121054, 0.128262, 0.140502, 0.302003, 0.199779, 0.192513, 0.192561]"
Cc1noc(C)c1COc1coc(CN)cc1=O,"[-0.38699, 0.241812, -0.345402, -0.099213, 0.278219, -0.409083, -0.199048, 0.07537, -0.238108, 0.041755, 0.003739, -0.140812, 0.289721, -0.014151, -0.686087, -0.368309, 0.391261, -0.538504, 0.142191, 0.143571, 0.141371, 0.148747, 0.147451, 0.152904, 0.078121, 0.083291, 0.135893, 0.100639, 0.07536, 0.301455, 0.297396, 0.155438]"
O1N(C(C)C)C2c3nc4c(n3CC2C1CC)cccc4,"[-0.237522, -0.115903, 0.186677, -0.397877, -0.381594, -0.00191, 0.269223, -0.490044, 0.144365, 0.091893, -0.098209, -0.029688, -0.084413, 0.159807, -0.138846, -0.323312, -0.186361, -0.10615, -0.124198, -0.157572, 0.056284, 0.103421, 0.120792, 0.113821, 0.113243, 0.113113, 0.106165, 0.079183, 0.085881, 0.084115, 0.088215, 0.038561, 0.083845, 0.080798, 0.106483, 0.101916, 0.101071, 0.117114, 0.103296, 0.102344, 0.121974]"
CCN(Cn1nnc2ccccc12)Cn1nnc2ccccc12,"[-0.356406, 0.017299, -0.209906, 0.041138, 0.032666, -0.127201, -0.263467, 0.106592, -0.129621, -0.103535, -0.074173, -0.154613, 0.07462, 0.035959, 0.027305, -0.099634, -0.276891, 0.106844, -0.13342, -0.104893, -0.07454, -0.155608, 0.067028, 0.120501, 0.11374, 0.104131, 0.074521, 0.040898, 0.091591, 0.095826, 0.125075, 0.10892, 0.107373, 0.116429, 0.103789, 0.093568, 0.123974, 0.106223, 0.109294, 0.118603]"
P(=O)(OC)(OC)C/C=C/Cn1c(=O)[nH]c(=O)cc1,"[1.235142, -0.773803, -0.395145, -0.098714, -0.407995, -0.087479, -0.421736, -0.04253, -0.133229, -0.026487, -0.129188, 0.63449, -0.589525, -0.487414, 0.596696, -0.568278, -0.36308, 0.09286, 0.09918, 0.108944, 0.096938, 0.10681, 0.10256, 0.097904, 0.148571, 0.145564, 0.103543, 0.118959, 0.092675, 0.111772, 0.356477, 0.159075, 0.11644]"
CNC(=O)CN1c2ccccc2C(=O)N(C)C1c1csc(C)n1,"[-0.153351, -0.356874, 0.53263, -0.564598, -0.154255, -0.181101, 0.182381, -0.200728, -0.050436, -0.145311, -0.072581, -0.153206, 0.47987, -0.556552, -0.190835, -0.204828, 0.163403, 0.122453, -0.240283, 0.056743, 0.260651, -0.395152, -0.420523, 0.094722, 0.116941, 0.08993, 0.272431, 0.105746, 0.117947, 0.115238, 0.108017, 0.106924, 0.113487, 0.102753, 0.12503, 0.109073, 0.077294, 0.15927, 0.138181, 0.146214, 0.143286]"
O=C(NC(C(=O)NCCC)CC#C)c1ccc(C#N)cc1,"[-0.548778, 0.529269, -0.437928, 0.051099, 0.506549, -0.556065, -0.408346, 0.031996, -0.103595, -0.3279, -0.148051, 0.041604, -0.394514, -0.011377, -0.09382, -0.100699, 0.054163, 0.273615, -0.439228, -0.094274, -0.103631, 0.300552, 0.09331, 0.286263, 0.066172, 0.08299, 0.068746, 0.074051, 0.099386, 0.102877, 0.103219, 0.121914, 0.127215, 0.250579, 0.125753, 0.128724, 0.126412, 0.121749]"
S1C(=C2[C@@H]3N(C(=O)O[C@H]3C)CCC2)SCCC1,"[-0.080835, -0.074183, 0.014945, 0.030458, -0.268148, 0.661632, -0.577658, -0.32965, 0.210973, -0.407258, -0.006583, -0.15135, -0.144579, -0.11408, -0.132447, -0.107618, -0.130498, 0.071643, 0.0564, 0.12656, 0.10972, 0.128512, 0.080584, 0.085674, 0.085357, 0.09211, 0.087142, 0.081885, 0.117953, 0.097072, 0.085747, 0.097451, 0.10425, 0.098821]"
Cc1cccc(-n2nc(C#N)c3nc4ccccc4n3c2=O)c1,"[-0.378783, 0.181691, -0.170761, -0.062911, -0.191095, 0.16441, 0.002807, -0.151173, 0.076524, 0.274657, -0.383282, 0.255572, -0.411864, 0.158204, -0.147809, -0.09011, -0.088023, -0.162641, 0.12249, -0.17372, 0.566172, -0.474658, -0.253477, 0.121134, 0.122842, 0.122738, 0.112894, 0.108278, 0.118307, 0.131958, 0.113228, 0.115856, 0.132353, 0.138193]"
CS(=O)(=O)N(c1ccccc1Oc1ccccc1)S(C)(=O)=O,"[-0.534837, 1.259387, -0.567027, -0.589706, -0.507121, 0.082746, -0.121373, -0.110722, -0.05289, -0.205563, 0.200893, -0.2389, 0.256525, -0.219691, -0.067183, -0.127454, -0.067963, -0.207463, 1.270511, -0.536792, -0.565732, -0.58469, 0.188636, 0.184766, 0.205697, 0.129568, 0.110156, 0.11305, 0.127901, 0.124707, 0.110297, 0.105156, 0.106242, 0.137279, 0.200494, 0.199828, 0.191268]"
CCC(C)N1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21,"[-0.322934, -0.13321, 0.181455, -0.391327, -0.197326, 0.447939, -0.490526, 0.209963, -0.551027, -0.223868, 0.04862, -0.325913, 0.39831, -0.422198, -0.439624, -0.366043, 0.506824, -0.463513, -0.098884, -0.10312, -0.135098, -0.078725, -0.197477, 0.155127, 0.101054, 0.10385, 0.10434, 0.074208, 0.080357, 0.06077, 0.122002, 0.11169, 0.122389, 0.378417, 0.121417, 0.09085, 0.062398, 0.120987, 0.121672, 0.124005, 0.132785, 0.131927, 0.120196, 0.137587, 0.129531, 0.115847, 0.104514, 0.104997, 0.114785]"
Cc1csc(-n2c(C)nnc2CC#N)c1C(=O)O,"[-0.365507, 0.164885, -0.256998, 0.128253, 0.087677, -0.142999, 0.34919, -0.418178, -0.314435, -0.298013, 0.269837, -0.234908, 0.3321, -0.45381, -0.20574, 0.665026, -0.538246, -0.53149, 0.12839, 0.130427, 0.124284, 0.171869, 0.144671, 0.144004, 0.160054, 0.177936, 0.156934, 0.424788]"
CC(=O)c1c(C(F)(F)F)cc(=O)n2c1N(C)CC2,"[-0.4837, 0.523268, -0.466518, -0.246321, -0.053841, 0.759196, -0.242192, -0.240756, -0.238101, -0.298503, 0.514424, -0.578577, -0.136029, 0.263555, -0.10719, -0.224056, -0.044776, -0.030555, 0.152639, 0.139516, 0.16624, 0.150741, 0.125675, 0.110206, 0.107986, 0.086589, 0.089648, 0.098078, 0.103356]"
Cc1nc2c3c(CC(C)C)csc3nc(NCc3ccco3)n2n1,"[-0.412705, 0.404992, -0.512126, 0.304883, -0.180406, 0.112806, -0.189957, 0.138204, -0.36978, -0.366637, -0.262647, 0.045973, 0.179656, -0.504551, 0.469504, -0.378065, -0.041485, 0.186503, -0.246321, -0.204817, 0.025414, -0.161967, 0.009971, -0.370387, 0.14633, 0.142741, 0.142194, 0.088007, 0.087019, 0.040099, 0.103687, 0.102271, 0.103444, 0.102121, 0.100468, 0.104161, 0.148074, 0.309307, 0.098611, 0.090652, 0.156802, 0.143409, 0.114548]"
Cn1cnc(N)c1S(=O)(=O)Nc1ccccc1Cl,"[-0.230114, 0.063744, 0.140371, -0.496124, 0.417527, -0.651682, -0.312928, 1.169175, -0.582044, -0.564024, -0.577549, 0.193159, -0.158936, -0.08745, -0.093928, -0.148723, 0.06245, -0.115777, 0.111323, 0.131677, 0.130635, 0.125139, 0.342219, 0.349907, 0.307652, 0.128221, 0.107653, 0.112312, 0.126113]"
NCc1cccc2c(S(=O)(=O)O)c(N)ccc12,"[-0.68556, 0.027783, 0.03072, -0.17388, -0.067952, -0.172652, 0.103146, -0.339931, 1.284299, -0.588573, -0.602356, -0.638238, 0.351923, -0.629248, -0.206121, -0.072781, -0.011825, 0.275982, 0.285339, 0.077847, 0.062128, 0.107893, 0.107983, 0.109867, 0.44587, 0.338336, 0.334679, 0.132561, 0.112763]"
CC1(C)SC(c2ccccc2O)=N[C@H]1C(=O)O,"[-0.406452, 0.225455, -0.397313, -0.158158, 0.253279, -0.090862, -0.0909, -0.139409, -0.057922, -0.252912, 0.302928, -0.487928, -0.388928, -0.034057, 0.669761, -0.539231, -0.550703, 0.129103, 0.120564, 0.124273, 0.122422, 0.123774, 0.122586, 0.117473, 0.108543, 0.107951, 0.129503, 0.404319, 0.108954, 0.423887]"
O=C(NC1=CCCCCN1)c1cccc2ccccc12,"[-0.544065, 0.542167, -0.443653, 0.307477, -0.273839, -0.091062, -0.117921, -0.160941, 0.029364, -0.448993, -0.083092, -0.12031, -0.091989, -0.141842, 0.068778, -0.143378, -0.095291, -0.09137, -0.138826, 0.046438, 0.297232, 0.125098, 0.077351, 0.070813, 0.065868, 0.065723, 0.066922, 0.07178, 0.067177, 0.056586, 0.264888, 0.115671, 0.108045, 0.109253, 0.109961, 0.104546, 0.107912, 0.107524]"
Fc1ccc(N(C(=O)c2c(=O)[nH]c3c(cc(OC)cc3)c2O)C)cc1,"[-0.169848, 0.286731, -0.223183, -0.127641, 0.159851, -0.152736, 0.537361, -0.535749, -0.339438, 0.540693, -0.578677, -0.408095, 0.214694, -0.095366, -0.23748, 0.247967, -0.21574, -0.134701, -0.192621, -0.169398, 0.326789, -0.438693, -0.217317, -0.150351, -0.223644, 0.142096, 0.134987, 0.333368, 0.125103, 0.095781, 0.098104, 0.111948, 0.127049, 0.131173, 0.399775, 0.113114, 0.122563, 0.099446, 0.121435, 0.140651]"
CS(=O)(=O)c1ccc2ccn(OCC=Cc3ccccc3)c2c1,"[-0.525132, 1.144496, -0.607853, -0.610949, -0.115707, -0.112948, -0.116302, 0.057473, -0.23391, -0.062027, 0.075585, -0.209574, 0.03874, -0.147867, -0.101365, 0.101477, -0.135682, -0.09437, -0.106711, -0.093325, -0.144388, 0.076928, -0.161148, 0.189222, 0.173057, 0.176946, 0.119482, 0.123353, 0.144333, 0.143141, 0.063886, 0.097758, 0.110424, 0.097282, 0.092323, 0.105525, 0.104851, 0.103595, 0.1067, 0.132682]"
COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cccnc1,"[-0.128965, -0.248023, 0.59042, -0.480308, -0.105761, 0.108546, 0.017886, -0.129073, -0.081784, -0.0914, -0.128403, 0.056648, -0.180227, 1.187001, -0.551717, -0.514687, -0.53127, 0.234235, -0.169743, -0.11973, 0.047291, -0.32247, -0.021503, 0.117451, 0.114225, 0.115188, 0.125314, 0.114946, 0.1129, 0.124832, 0.304908, 0.131227, 0.119525, 0.084967, 0.097551]"
ClC1=C(N[C@H](C(=O)OCc2ccccc2)C)C(=O)C=C(OC)C1=O,"[-0.074246, -0.1333, 0.1127, -0.281683, 0.057685, 0.573442, -0.509717, -0.269904, 0.033763, 0.072203, -0.155063, -0.090665, -0.10843, -0.090867, -0.144836, -0.376067, 0.423576, -0.443258, -0.388392, 0.232529, -0.139848, -0.134781, 0.315461, -0.428736, 0.285244, 0.088688, 0.087072, 0.088022, 0.10941, 0.104766, 0.105442, 0.105812, 0.101908, 0.129585, 0.129545, 0.121611, 0.165427, 0.100325, 0.112781, 0.112796]"
CN1C(=O)C(=O)N(CC(=O)N=c2sc3ccccc3n2C)C1=O,"[-0.18736, -0.197966, 0.407437, -0.432695, 0.416514, -0.41969, -0.257939, -0.133473, 0.57992, -0.520021, -0.558984, 0.318664, 0.012167, -0.028014, -0.113149, -0.108602, -0.084204, -0.17973, 0.121205, -0.018248, -0.210884, 0.592848, -0.48577, 0.126459, 0.129444, 0.11781, 0.132789, 0.131387, 0.125728, 0.113799, 0.112964, 0.123961, 0.120046, 0.131489, 0.122096]"
Cc1c(Br)c(C#N)nn1Cc1ccccc1,"[-0.380214, 0.147511, -0.105068, -0.03753, 0.078359, 0.278279, -0.41977, -0.305077, 0.146444, -0.087183, 0.072801, -0.136999, -0.088538, -0.10074, -0.09128, -0.150516, 0.138755, 0.136873, 0.140553, 0.100923, 0.120536, 0.110064, 0.109591, 0.107917, 0.106753, 0.107557]"
O=C(Nc1nnc(-c2ccccc2Cl)s1)c1cnns1,"[-0.46534, 0.573368, -0.403424, 0.303644, -0.247528, -0.206598, 0.133725, -0.024715, -0.100032, -0.096664, -0.06242, -0.153489, 0.128873, -0.107785, -0.016295, -0.134322, -0.033369, -0.094394, -0.171754, 0.214589, 0.330378, 0.120935, 0.111138, 0.116316, 0.132613, 0.15255]"
CC(C)N1CCC(CC(=O)O)C1c1cncs1,"[-0.399738, 0.206334, -0.386398, -0.252198, -0.023693, -0.181793, 0.021517, -0.322657, 0.714551, -0.570781, -0.5614, 0.070758, -0.027595, -0.038345, -0.323971, -0.005038, 0.043334, 0.108549, 0.108692, 0.11811, 0.044184, 0.10737, 0.113055, 0.107351, 0.054721, 0.05868, 0.092225, 0.082913, 0.062454, 0.125272, 0.11644, 0.4177, 0.067138, 0.116843, 0.135415]"
c1ccc2c(c1)CCc1ccccc1N2C1CN2CCC1CC2,"[-0.126539, -0.097657, -0.185329, 0.13263, 0.026782, -0.145587, -0.140186, -0.161646, 0.042054, -0.150932, -0.113378, -0.101425, -0.172041, 0.130754, -0.227286, 0.07527, -0.086559, -0.236121, -0.024176, -0.177793, -0.010785, -0.174058, -0.02497, 0.101515, 0.103325, 0.107802, 0.100928, 0.082409, 0.083204, 0.085926, 0.081159, 0.105235, 0.099454, 0.102025, 0.11299, 0.028067, 0.069139, 0.079462, 0.064033, 0.063835, 0.071563, 0.076788, 0.056879, 0.069473, 0.075399, 0.064917, 0.063452]"
Cc1nn(C)c(Cl)c1CSc1ccccc1F,"[-0.375249, 0.202892, -0.392663, 0.166996, -0.245725, 0.074524, -0.057101, -0.129649, -0.129203, -0.116727, -0.065607, -0.097509, -0.119069, -0.055997, -0.225739, 0.270703, -0.157472, 0.124503, 0.134298, 0.126992, 0.118087, 0.119055, 0.14107, 0.114262, 0.110684, 0.100989, 0.112173, 0.110071, 0.14041]"
Cc1occc1NC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,"[-0.390822, 0.149953, -0.169716, 0.016614, -0.297808, 0.100678, -0.43546, 0.683187, -0.552906, -0.479546, 0.259169, -0.168005, -0.068249, -0.116734, -0.080732, 1.081205, -0.568594, -0.563936, -0.304906, -0.0145, -0.147804, -0.148209, -0.016712, -0.195492, 0.125625, 0.146429, 0.122883, 0.115645, 0.160405, 0.311989, 0.31407, 0.133711, 0.117281, 0.119325, 0.084724, 0.077866, 0.080424, 0.072218, 0.082271, 0.072621, 0.084481, 0.078927, 0.12843]"
COC(=O)Nc1ccc(C(C)C)c2c1OC(C)(C)C2,"[-0.121755, -0.26251, 0.719894, -0.624224, -0.449902, 0.121462, -0.173189, -0.195439, 0.036138, 0.100239, -0.358171, -0.360834, -0.051617, 0.124951, -0.287333, 0.400957, -0.429026, -0.426502, -0.242539, 0.103103, 0.109599, 0.103797, 0.322733, 0.117114, 0.102077, 0.050614, 0.102868, 0.103403, 0.103707, 0.104442, 0.103534, 0.102883, 0.124834, 0.124347, 0.126579, 0.124494, 0.124199, 0.12339, 0.100784, 0.1009]"
CN1CCCCC1CC1(c2ccccn2)SCCCS1,"[-0.224112, -0.20823, -0.024655, -0.152084, -0.10681, -0.189374, 0.12426, -0.217147, 0.084404, 0.201651, -0.173262, -0.027823, -0.156895, 0.098718, -0.353846, -0.173416, -0.125822, -0.106299, -0.119877, -0.173676, 0.074722, 0.100637, 0.096868, 0.047559, 0.067492, 0.068616, 0.074681, 0.066675, 0.059922, 0.076973, 0.067741, 0.041578, 0.099701, 0.094627, 0.102995, 0.109161, 0.116801, 0.086766, 0.095422, 0.103861, 0.07974, 0.091868, 0.095245, 0.104646]"
CCCC(O)(CCC)C1CCN2Cc3ccccc3N=C12,"[-0.323054, -0.064649, -0.241611, 0.331166, -0.569003, -0.212988, -0.061042, -0.32598, -0.150905, -0.164761, -0.016622, -0.151183, -0.026932, -0.009014, -0.145993, -0.119731, -0.10412, -0.174201, 0.191667, -0.508009, 0.348768, 0.095377, 0.095779, 0.098648, 0.061007, 0.068099, 0.095734, 0.076802, 0.370582, 0.079625, 0.080525, 0.05913, 0.068771, 0.092632, 0.097788, 0.096667, 0.094408, 0.074763, 0.096101, 0.065973, 0.066225, 0.073001, 0.064485, 0.105435, 0.100599, 0.103469, 0.116575]"
CCOC(=O)C1=C(c2ccccc2)NC(C)NC1C,"[-0.359836, 0.128669, -0.295706, 0.588343, -0.571654, -0.337608, 0.215218, 0.037995, -0.127176, -0.090438, -0.107306, -0.084728, -0.129717, -0.427167, 0.336239, -0.410982, -0.507526, 0.219287, -0.382923, 0.106789, 0.110081, 0.109444, 0.05945, 0.053514, 0.106487, 0.102879, 0.101273, 0.100025, 0.109289, 0.294795, 0.035709, 0.128613, 0.123162, 0.124158, 0.25468, 0.043127, 0.110881, 0.111174, 0.121485]"
N#Cc1nc(-c2ccco2)oc1N1CCc2ccccc2C1,"[-0.455442, 0.277452, -0.038983, -0.396635, 0.308231, 0.102214, -0.194649, -0.198469, 0.050769, -0.128461, -0.2155, 0.292291, -0.149042, -0.019937, -0.195406, 0.063312, -0.150421, -0.103417, -0.102714, -0.147169, 0.023904, -0.064801, 0.153569, 0.149298, 0.121081, 0.092025, 0.092391, 0.093599, 0.108464, 0.111976, 0.106434, 0.105987, 0.109059, 0.105541, 0.093449]"
CC(CN)N1Cc2cccc(Br)c2C1=O,"[-0.390685, 0.149083, 0.016262, -0.695371, -0.201874, -0.080926, 0.095804, -0.15079, -0.053317, -0.156789, 0.113995, -0.122505, -0.142831, 0.486624, -0.579621, 0.125643, 0.121135, 0.115224, 0.056227, 0.072312, 0.047171, 0.291911, 0.281686, 0.106883, 0.109518, 0.132191, 0.122054, 0.130985]"
O=C1[C@H](OC)[C@@](O)(/C(=C/CC=C(C)C)C)[C@]2(OC2)CC1,"[-0.461035, 0.456829, -0.002777, -0.217347, -0.140755, 0.190163, -0.532773, 0.052118, -0.158629, -0.100031, -0.212148, 0.176793, -0.370297, -0.382531, -0.362433, 0.159983, -0.304886, -0.09857, -0.188863, -0.254038, 0.077359, 0.103323, 0.088333, 0.077086, 0.382341, 0.086979, 0.083952, 0.078791, 0.091815, 0.114167, 0.115107, 0.110331, 0.112581, 0.111814, 0.110395, 0.11294, 0.123965, 0.114369, 0.107226, 0.100136, 0.10774, 0.092791, 0.118286, 0.129403]"
COC(=O)C(c1ccccc1)C(C(=O)OC)c1ccccc1,"[-0.130474, -0.23042, 0.589348, -0.535393, -0.159836, 0.083409, -0.133935, -0.091503, -0.101836, -0.09753, -0.134985, -0.158784, 0.587593, -0.534249, -0.230343, -0.131265, 0.083298, -0.134567, -0.090815, -0.104663, -0.096904, -0.138529, 0.112178, 0.108379, 0.108935, 0.10812, 0.098914, 0.102802, 0.099617, 0.10221, 0.10242, 0.106286, 0.109196, 0.111861, 0.109069, 0.09947, 0.10346, 0.101803, 0.101845, 0.105818]"
O=C1N=C(N2CCOCC2)CN1Cc1ccccc1,"[-0.564167, 0.63316, -0.594188, 0.370974, -0.102448, -0.072185, 0.04064, -0.301176, 0.047763, -0.068954, -0.146238, -0.225527, -0.052805, 0.085474, -0.160435, -0.091183, -0.109978, -0.095327, -0.14293, 0.08304, 0.091017, 0.056125, 0.087731, 0.075014, 0.057762, 0.108366, 0.082998, 0.107227, 0.111295, 0.095011, 0.071366, 0.106003, 0.100953, 0.101309, 0.10453, 0.109782]"
CCC(C#N)C(=O)N(C)C(C)c1ccccc1Cl,"[-0.327621, -0.089402, -0.129916, 0.330135, -0.466675, 0.471375, -0.526629, -0.174678, -0.225374, 0.160018, -0.378902, -0.016431, -0.132912, -0.097735, -0.081437, -0.158378, 0.106686, -0.09273, 0.110094, 0.106543, 0.113589, 0.093371, 0.072883, 0.116899, 0.102493, 0.123568, 0.111858, 0.059242, 0.128195, 0.11219, 0.120762, 0.112111, 0.108392, 0.113274, 0.125139]"
COc1c(C)cc(C(C)C(=O)N2CCNCC2)c(C)c1C,"[-0.127862, -0.24433, 0.115671, 0.057713, -0.358651, -0.224477, 0.016171, -0.064204, -0.34267, 0.478279, -0.541622, -0.19168, -0.043617, 0.002531, -0.453298, -0.011633, -0.049771, 0.062993, -0.367235, 0.001623, -0.355522, 0.087287, 0.101219, 0.088454, 0.113298, 0.114425, 0.116762, 0.105938, 0.072342, 0.112486, 0.104816, 0.118975, 0.084373, 0.068249, 0.053857, 0.064172, 0.251199, 0.081959, 0.058784, 0.066571, 0.088659, 0.108186, 0.119391, 0.114237, 0.114532, 0.117212, 0.114212]"
CCC1(C)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O,"[-0.322204, -0.120051, 0.084355, -0.37089, -0.230632, 0.154671, -0.283865, 0.250452, -0.220134, -0.102145, 0.665842, -0.542365, -0.517774, -0.034498, -0.067316, 0.117138, -0.060404, -0.170634, 0.410041, -0.464505, 0.105789, 0.097632, 0.10272, 0.079494, 0.073692, 0.113672, 0.113684, 0.118442, 0.10847, 0.110063, 0.142058, 0.12975, 0.125417, 0.404031]"
CC(c1nccn1C1CC1)S(=O)(=O)N1CCCC1,"[-0.336059, -0.150199, 0.241461, -0.419974, -0.04684, -0.134824, -0.030979, 0.077513, -0.245669, -0.239609, 1.114952, -0.55827, -0.595954, -0.309954, -0.011388, -0.14474, -0.142063, -0.010644, 0.123439, 0.125306, 0.132289, 0.126102, 0.116549, 0.133238, 0.082933, 0.117548, 0.125558, 0.126128, 0.122675, 0.080357, 0.068434, 0.078545, 0.078518, 0.077362, 0.076785, 0.086287, 0.065186]"
O=S(=O)(O)c1cc(O)c2c(S(=O)(=O)O)cccc2c1,"[-0.592805, 1.273084, -0.575834, -0.640721, -0.081189, -0.208174, 0.301661, -0.505125, -0.033075, -0.149898, 1.26961, -0.585156, -0.545789, -0.619988, -0.04784, -0.087485, -0.085601, 0.092177, -0.149318, 0.462153, 0.147683, 0.381969, 0.46444, 0.128915, 0.127328, 0.127134, 0.131843]"
CCN(CC(=O)Nc1nccs1)CC(C)C#N,"[-0.351183, 0.008197, -0.166274, -0.18753, 0.552857, -0.50503, -0.419898, 0.321616, -0.430569, 0.048398, -0.252872, 0.061528, -0.077977, 0.024016, -0.354143, 0.298864, -0.479811, 0.117607, 0.098605, 0.113286, 0.04766, 0.072701, 0.098183, 0.123087, 0.323647, 0.11569, 0.169607, 0.080161, 0.085485, 0.102578, 0.118943, 0.119932, 0.122641]"
Cn1nc2cccc(-n3ccnc3-c3cc4n(n3)CCCNC4)c2n1,"[-0.271722, 0.361291, -0.358828, 0.134959, -0.162772, -0.069776, -0.161711, 0.130114, -0.039546, -0.109111, -0.041711, -0.42759, 0.241531, 0.096072, -0.321424, 0.104199, 0.139076, -0.353729, -0.042137, -0.17077, 0.012632, -0.431981, -0.03232, 0.050118, -0.336484, 0.141048, 0.148331, 0.140638, 0.125545, 0.110283, 0.120529, 0.128283, 0.118572, 0.155765, 0.077585, 0.099652, 0.090137, 0.086319, 0.039292, 0.071367, 0.252621, 0.099072, 0.056581]"
CCNc1ncc(-c2cn(C(CC)c3ccncc3)nn2)cn1,"[-0.356375, 0.087612, -0.39457, 0.520944, -0.474013, 0.143045, -0.100057, 0.108357, -0.172239, 0.118058, 0.05508, -0.128435, -0.317608, 0.094629, -0.196899, 0.10311, -0.352908, 0.101797, -0.182909, -0.135569, -0.277545, 0.122116, -0.462337, 0.111278, 0.118757, 0.110098, 0.061791, 0.057982, 0.301967, 0.09465, 0.150098, 0.082303, 0.084621, 0.090686, 0.101193, 0.113319, 0.10322, 0.122131, 0.085787, 0.091896, 0.122006, 0.092938]"
S(=O)(=O)(N)c1sc2c(c1)C(=O)CCS2(=O)=O,"[1.249242, -0.58759, -0.566401, -0.786712, -0.202745, 0.271725, -0.18325, -0.044358, -0.075597, 0.460152, -0.45032, -0.237291, -0.285632, 1.105826, -0.581, -0.573022, 0.359071, 0.360565, 0.160169, 0.140557, 0.136415, 0.177111, 0.153086]"
Nc1ccccc1N(CCO)S(=O)(=O)C(F)F,"[-0.649282, 0.247665, -0.222816, -0.073732, -0.140641, -0.145166, 0.044322, -0.290745, -0.032847, 0.089477, -0.547944, 0.984046, -0.502553, -0.540283, 0.25943, -0.163224, -0.169544, 0.311771, 0.328893, 0.121469, 0.107578, 0.105017, 0.114906, 0.099595, 0.081956, 0.050204, 0.057042, 0.377183, 0.098226]"
CC(C)C[C@@H](S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"[-0.358335, 0.127142, -0.363725, -0.192309, -0.064648, -0.253616, 0.537148, -0.554757, -0.423613, 0.036469, -0.185219, -0.041536, -0.048629, -0.288168, 0.174591, -0.192647, -0.099566, -0.119523, -0.134455, -0.048488, 0.643116, -0.553393, -0.543175, 0.105289, 0.100031, 0.09778, 0.035975, 0.102528, 0.097697, 0.095831, 0.086986, 0.082879, 0.109657, 0.158489, 0.289723, 0.100214, 0.100155, 0.106018, 0.122953, 0.312989, 0.119081, 0.098936, 0.097922, 0.102646, 0.423558]"
COc1ccc(C(CCC(=O)N(C)O)P(=O)(O)O)cc1,"[-0.133297, -0.229095, 0.260293, -0.240297, -0.114784, 0.061321, -0.298692, -0.103144, -0.256939, 0.495172, -0.540395, -0.004543, -0.25333, -0.464603, 1.3255, -0.81522, -0.692358, -0.674814, -0.123259, -0.218277, 0.100846, 0.10017, 0.1123, 0.129387, 0.114561, 0.132136, 0.092761, 0.082974, 0.125238, 0.118302, 0.134885, 0.12238, 0.112155, 0.386243, 0.460627, 0.446929, 0.117135, 0.131732]"
Cc1cc(C)n(C(=O)C2CCCN2S(=O)(=O)c2ccccc2)n1,"[-0.388202, 0.28277, -0.363297, 0.212453, -0.391683, -0.02372, 0.491381, -0.431252, -0.003277, -0.171958, -0.137952, -0.019217, -0.301267, 1.07984, -0.556256, -0.551333, -0.101323, -0.089615, -0.085902, -0.071633, -0.08457, -0.082573, -0.363821, 0.135074, 0.131093, 0.129617, 0.158761, 0.145942, 0.132131, 0.128589, 0.069812, 0.096797, 0.088864, 0.076103, 0.092385, 0.08602, 0.092067, 0.120428, 0.116731, 0.112693, 0.11727, 0.12203]"
Cc1ncsc1CCS(=O)(=O)c1ccc(Cl)c(Cl)c1,"[-0.379464, 0.214042, -0.361407, 0.014422, 0.018174, -0.061739, -0.120377, -0.310001, 1.083907, -0.572182, -0.583871, -0.095971, -0.069485, -0.128943, 0.107951, -0.082745, 0.096028, -0.083515, -0.130885, 0.13641, 0.127494, 0.125838, 0.137728, 0.096006, 0.107756, 0.150836, 0.139923, 0.133146, 0.145555, 0.145367]"
COc1ccc2c(-c3ccccc3)c(C(=O)N(C)CCC#N)oc2c1,"[-0.130962, -0.210871, 0.277577, -0.259463, -0.080858, -0.071651, -0.053676, 0.083872, -0.141314, -0.100985, -0.100367, -0.094204, -0.131474, 0.039083, 0.439147, -0.523843, -0.111674, -0.229808, -0.01883, -0.196993, 0.341502, -0.485331, -0.186265, 0.234162, -0.324665, 0.098229, 0.097629, 0.110488, 0.123786, 0.115189, 0.108793, 0.105643, 0.102631, 0.106465, 0.114746, 0.115087, 0.101112, 0.114365, 0.090473, 0.094118, 0.142158, 0.136226, 0.160752]"
COc1c(Br)cc(C#N)c(OC)c1OC,"[-0.132214, -0.202461, 0.139964, -0.00333, -0.093746, -0.131334, -0.059726, 0.298608, -0.452945, 0.161718, -0.164858, -0.128674, 0.036811, -0.201392, -0.141318, 0.0979, 0.113242, 0.097656, 0.142091, 0.107761, 0.100594, 0.103131, 0.102783, 0.096701, 0.113038]"
O=C(N1CCOCC1)C1=C[C@H](C)C[C@H](OCc2ccc(CO)cc2)O1,"[-0.549637, 0.446926, -0.15974, -0.058394, 0.04777, -0.308454, 0.048388, -0.07608, 0.131573, -0.270062, 0.124697, -0.360964, -0.265607, 0.365916, -0.319389, 0.022403, 0.067842, -0.140771, -0.137897, 0.040698, 0.080673, -0.549782, -0.146126, -0.125969, -0.288162, 0.104298, 0.075459, 0.054577, 0.070979, 0.077465, 0.041665, 0.067118, 0.072491, 0.129871, 0.054352, 0.108793, 0.107174, 0.107162, 0.100336, 0.106927, 0.029355, 0.072036, 0.063968, 0.110768, 0.105505, 0.051787, 0.075605, 0.374826, 0.107341, 0.110287]"
Clc1c(Cl)cccc1-c1nnc(N2CCOCC2)nc1,"[-0.084518, 0.044536, 0.097224, -0.105672, -0.147768, -0.072101, -0.120095, 0.003946, 0.075241, -0.143123, -0.282798, 0.415834, -0.140957, -0.071133, 0.037327, -0.296829, 0.035695, -0.073873, -0.384472, 0.083967, 0.136275, 0.117923, 0.118983, 0.088022, 0.095265, 0.083288, 0.057321, 0.058398, 0.085158, 0.088311, 0.09316, 0.107466]"
COc1ccc(-c2nnc(SCCCF)o2)cc1,"[-0.13533, -0.204909, 0.274857, -0.238536, -0.064351, -0.044752, 0.330507, -0.300969, -0.311584, 0.289764, -0.041199, -0.12229, -0.17923, 0.122876, -0.208983, -0.214967, -0.081587, -0.213645, 0.100223, 0.113565, 0.100349, 0.128093, 0.116666, 0.108798, 0.10973, 0.099562, 0.098724, 0.059395, 0.056977, 0.114657, 0.137589]"
c1csc(CN2CC3COCC3(Cc3nnc(C4CC4)o3)C2)c1,"[-0.118001, -0.201979, 0.051257, 0.018015, -0.064937, -0.198144, -0.061915, -0.072286, 0.037942, -0.300884, 0.010595, 0.098364, -0.288419, 0.380619, -0.318919, -0.327832, 0.369716, -0.104978, -0.203703, -0.208463, -0.239977, -0.105375, -0.18785, 0.121963, 0.148404, 0.068121, 0.084814, 0.06417, 0.082188, 0.076513, 0.046745, 0.067012, 0.07172, 0.051534, 0.131335, 0.129516, 0.125189, 0.121544, 0.122004, 0.122544, 0.123319, 0.08117, 0.07021, 0.127137]"
CC1(CNCCCNC2=NCCCN2)CCc2ccccc2O1,"[-0.417175, 0.324521, -0.086708, -0.400041, 0.023214, -0.178973, 0.042058, -0.446035, 0.499352, -0.57023, 0.050692, -0.195538, 0.038986, -0.49249, -0.221331, -0.149737, -0.020017, -0.139073, -0.150831, -0.093398, -0.231984, 0.216482, -0.305568, 0.119883, 0.115124, 0.120834, 0.051115, 0.085957, 0.234883, 0.056372, 0.035304, 0.075944, 0.081954, 0.038898, 0.062988, 0.293212, 0.053235, 0.049412, 0.080108, 0.086231, 0.05552, 0.07684, 0.291964, 0.102635, 0.099196, 0.087271, 0.098071, 0.111724, 0.103489, 0.105124, 0.130532]"
CCN(CC)Cc1cc(=O)c(O)cn1C(C)C(=O)O,"[-0.350138, 0.014279, -0.191768, 0.021512, -0.357854, -0.114012, 0.175706, -0.343729, 0.343407, -0.562952, 0.145014, -0.463798, -0.125068, -0.038892, 0.015528, -0.372375, 0.635575, -0.52062, -0.534765, 0.102601, 0.109952, 0.102697, 0.068656, 0.045274, 0.039698, 0.075911, 0.109736, 0.094135, 0.107252, 0.10105, 0.084816, 0.13595, 0.387609, 0.132967, 0.093183, 0.136972, 0.129124, 0.140112, 0.427255]"
Fc1cnc(-c2nc(C3CC3)nn2-c2ccc3c(c2)OCO3)c(F)c1,"[-0.142097, 0.294587, -0.061712, -0.25165, 0.024153, 0.224863, -0.478315, 0.323429, -0.078302, -0.217726, -0.217518, -0.381517, 0.083111, 0.132952, -0.164723, -0.182382, 0.155129, 0.170371, -0.26246, -0.250282, 0.222525, -0.251141, 0.270969, -0.123642, -0.303544, 0.127072, 0.106032, 0.119156, 0.115336, 0.115434, 0.118858, 0.12345, 0.140216, 0.157625, 0.077461, 0.076954, 0.18733]"
O=c1cccc(Br)n1CC1CCCNC1,"[-0.566051, 0.504162, -0.280985, 0.017298, -0.266175, 0.205819, -0.07691, -0.116408, -0.056844, -0.012374, -0.145598, -0.146745, 0.017726, -0.430107, -0.020115, 0.143586, 0.117451, 0.139906, 0.078628, 0.097908, 0.071363, 0.072253, 0.078007, 0.074679, 0.075159, 0.031158, 0.059735, 0.242653, 0.062294, 0.028527]"
NCc1sc2c(F)c(F)c(F)cc2c1C(F)(F)F,"[-0.681211, 0.035982, 0.058607, 0.080445, -0.117014, 0.169589, -0.106973, 0.061509, -0.098274, 0.211013, -0.123547, -0.261776, 0.097395, -0.257511, 0.789518, -0.2502, -0.247124, -0.245461, 0.288843, 0.290944, 0.064307, 0.088306, 0.152633]"
CC1=C2C(=NC(C)(C)c3c(C(=O)O)ncn32)NN=C1,"[-0.365714, 0.088246, 0.017349, 0.289685, -0.52693, 0.32576, -0.408225, -0.404138, 0.065723, -0.052251, 0.639158, -0.555574, -0.533854, -0.371491, 0.092524, 0.004355, -0.152316, -0.186596, -0.048607, 0.134917, 0.133408, 0.133476, 0.114615, 0.12525, 0.123615, 0.122789, 0.11319, 0.123943, 0.420482, 0.120444, 0.308408, 0.108357]"
CCC(=O)c1c(O)[nH]c(=O)n(C2CCCCCC2)c1=O,"[-0.312361, -0.209128, 0.519308, -0.486091, -0.440194, 0.535523, -0.453799, -0.495129, 0.653841, -0.574164, -0.280564, 0.147319, -0.180733, -0.112953, -0.12743, -0.119293, -0.106108, -0.191564, 0.521121, -0.499302, 0.100428, 0.099212, 0.10086, 0.115234, 0.100877, 0.421912, 0.360885, 0.062075, 0.09085, 0.081896, 0.05957, 0.067547, 0.060653, 0.061462, 0.061302, 0.065774, 0.066277, 0.070265, 0.076267, 0.088354]"
O=C1CN2C(=N1)N(CCOc1ccccc1Cl)c1ccccc12,"[-0.517539, 0.574703, -0.166247, -0.137075, 0.411912, -0.608643, -0.106326, -0.044583, 0.040193, -0.25308, 0.188935, -0.192858, -0.073686, -0.107498, -0.144565, 0.044463, -0.099187, 0.072512, -0.161607, -0.115474, -0.0949, -0.179361, 0.110923, 0.128403, 0.121454, 0.105884, 0.09703, 0.074164, 0.09021, 0.132174, 0.109547, 0.108958, 0.122404, 0.124065, 0.109105, 0.106858, 0.128732]"
S1C(N)=NC(=O)C12COC(c1ccncc1)OC2,"[-0.127983, 0.460172, -0.60655, -0.573693, 0.549059, -0.496046, -0.043892, 0.02358, -0.310739, 0.310128, 0.062493, -0.184107, 0.099379, -0.350215, 0.097404, -0.159396, -0.31245, 0.023626, 0.372037, 0.366902, 0.094764, 0.079468, 0.033562, 0.126572, 0.085349, 0.087328, 0.118684, 0.095057, 0.079508]"
O=S(=O)(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCCC1,"[-0.554907, 1.085342, -0.559696, -0.07878, -0.068249, -0.100497, 0.755417, -0.245803, -0.243305, -0.248472, -0.049554, -0.070586, -0.092216, 0.757478, -0.233733, -0.253366, -0.234757, -0.300069, -0.004027, -0.131931, -0.142876, -0.006932, 0.128839, 0.133146, 0.136628, 0.060571, 0.077494, 0.076588, 0.087322, 0.081744, 0.087377, 0.087575, 0.064235]"
CC(=O)c1cc(CC(=O)NC(Cn2ccnc2)C(C)(C)C)cs1,"[-0.465053, 0.521143, -0.492669, -0.13606, -0.152269, 0.127846, -0.295667, 0.578793, -0.579849, -0.458697, 0.089728, -0.083489, 0.015675, -0.134298, -0.050051, -0.411322, 0.075324, 0.212482, -0.387096, -0.386702, -0.383633, -0.220675, 0.100276, 0.146536, 0.145438, 0.144967, 0.141814, 0.108327, 0.136424, 0.310683, 0.06039, 0.092037, 0.094099, 0.134905, 0.117733, 0.120289, 0.107687, 0.124708, 0.10846, 0.100868, 0.113524, 0.115527, 0.11495, 0.110921, 0.108712, 0.157262]"
O=c1oc2c3c(ccc2cc1)OC(C)(C)c1n[nH]cc1-3,"[-0.542236, 0.599823, -0.232628, 0.227038, -0.152164, 0.269955, -0.238958, -0.091785, -0.064687, -0.008588, -0.308015, -0.250544, 0.360711, -0.426634, -0.423833, 0.057009, -0.297941, -0.101931, -0.05871, -0.063918, 0.138186, 0.113818, 0.12269, 0.153501, 0.130165, 0.130798, 0.12901, 0.128286, 0.130419, 0.129452, 0.310812, 0.130897]"
O(c1c(OC)cc2c(c1)C(CC1(C)OCCO1)=NCC2)C,"[-0.208777, 0.136472, 0.163068, -0.179634, -0.132248, -0.288581, 0.101412, -0.058484, -0.220286, 0.271509, -0.342227, 0.51387, -0.45595, -0.357062, 0.043228, 0.038949, -0.347876, -0.406804, 0.021625, -0.188929, -0.13073, 0.110912, 0.09956, 0.099447, 0.122417, 0.126133, 0.12255, 0.110698, 0.132715, 0.133683, 0.128844, 0.065536, 0.059337, 0.073441, 0.056684, 0.064779, 0.066313, 0.085829, 0.092672, 0.094705, 0.094367, 0.086833]"
Cc1ccccc1CCc1nnc(Br)o1,"[-0.37279, 0.103859, -0.161715, -0.107535, -0.107512, -0.159297, 0.046724, -0.143238, -0.226856, 0.402408, -0.295731, -0.287391, 0.321776, 0.003148, -0.221696, 0.120446, 0.118412, 0.116427, 0.104659, 0.103405, 0.101426, 0.101441, 0.093893, 0.091478, 0.126657, 0.127604]"
CCC1(CC)Cc2ccccc2C2=NC(=CN(C)C)NC(=O)[C@H]12,"[-0.331531, -0.134649, 0.144389, -0.137534, -0.324426, -0.2365, 0.087604, -0.156538, -0.09261, -0.117444, -0.109073, -0.032693, 0.228889, -0.390294, 0.234405, -0.153598, -0.004335, -0.216702, -0.236324, -0.45625, 0.562407, -0.571724, -0.219707, 0.097084, 0.104265, 0.095016, 0.081032, 0.079766, 0.075045, 0.069169, 0.104926, 0.104588, 0.099378, 0.094867, 0.095838, 0.10821, 0.101087, 0.104543, 0.10274, 0.111405, 0.100633, 0.101411, 0.090498, 0.091554, 0.107087, 0.110139, 0.318827, 0.115132]"
Cc1cccc(-c2nc3sc(CC(=O)O)c(C)n3n2)c1,"[-0.372627, 0.164096, -0.163547, -0.091982, -0.133964, 0.025225, 0.293936, -0.475034, 0.207861, 0.037371, -0.070792, -0.285619, 0.708347, -0.553078, -0.551599, 0.16582, -0.38037, 0.08428, -0.351147, -0.182973, 0.119295, 0.119213, 0.11669, 0.106961, 0.106657, 0.107846, 0.147837, 0.143438, 0.422649, 0.138329, 0.14137, 0.141361, 0.114152]"
CC(C)(C)NC(=O)C1(O)CCN(C(=O)OC(C)(C)C)CC1,"[-0.41715, 0.409377, -0.412736, -0.41551, -0.460623, 0.470963, -0.545229, 0.233931, -0.563877, -0.243964, -0.009224, -0.226453, 0.663219, -0.592651, -0.361336, 0.452575, -0.439314, -0.43624, -0.423599, -0.002856, -0.219255, 0.109942, 0.120858, 0.115881, 0.114808, 0.124369, 0.115946, 0.114669, 0.121021, 0.110335, 0.291711, 0.380692, 0.105389, 0.101935, 0.089645, 0.057747, 0.123753, 0.126485, 0.120778, 0.125874, 0.125565, 0.120929, 0.120288, 0.121093, 0.120325, 0.06465, 0.088536, 0.10419, 0.102541]"
O=C1c2c(O)cccc2C(C(=O)c2occc2)c2c1c(O)ccc2,"[-0.461766, 0.436184, -0.196012, 0.342217, -0.462546, -0.266531, -0.025481, -0.195486, 0.115947, -0.17094, 0.386155, -0.44252, 0.061484, -0.139916, 0.073586, -0.195726, -0.146632, 0.115624, -0.230137, 0.349021, -0.488765, -0.236529, -0.036257, -0.203967, 0.396504, 0.130423, 0.108499, 0.110317, 0.111968, 0.122849, 0.151678, 0.158307, 0.378426, 0.131743, 0.106136, 0.112142]"
Cc1cccc(N2CCN(c3cc(C)nc4nnnn34)CC2C)c1,"[-0.372897, 0.172004, -0.180491, -0.080164, -0.197771, 0.191949, -0.261695, -0.048761, -0.056038, -0.113777, 0.316221, -0.397716, 0.386377, -0.406665, -0.478434, 0.411116, -0.370671, -0.056289, -0.143639, -0.022201, -0.087298, 0.139087, -0.377822, -0.247593, 0.117281, 0.118063, 0.117912, 0.109002, 0.103402, 0.112782, 0.094114, 0.061946, 0.092951, 0.091297, 0.147678, 0.130831, 0.140913, 0.141227, 0.098686, 0.100652, 0.0349, 0.118529, 0.115282, 0.119287, 0.116432]"
CC(O)(Cc1ccccc1)C(=O)NCC(O)c1ccc(Cl)cc1,"[-0.399164, 0.284244, -0.566218, -0.276277, 0.122623, -0.164556, -0.092948, -0.111166, -0.094205, -0.14763, 0.463364, -0.567724, -0.39106, -0.027755, 0.185111, -0.555892, 0.011678, -0.115017, -0.160864, 0.154766, -0.148156, -0.15774, -0.113111, 0.127099, 0.120194, 0.127361, 0.376663, 0.114165, 0.101817, 0.101734, 0.103741, 0.103676, 0.102339, 0.10995, 0.295082, 0.091647, 0.08815, 0.041906, 0.376604, 0.114365, 0.13211, 0.12769, 0.111403]"
FC1(F)C(=O)N(Cc2ccccc2)C1c1c(OC)c(OC)ccc1,"[-0.186264, 0.396465, -0.19714, 0.346769, -0.45941, -0.14936, -0.041709, 0.071854, -0.150941, -0.090059, -0.105319, -0.086062, -0.139516, -0.036909, -0.040717, 0.10354, -0.186178, -0.129459, 0.149178, -0.187498, -0.136013, -0.227944, -0.09845, -0.151884, 0.098793, 0.096958, 0.106391, 0.104177, 0.102069, 0.106328, 0.108005, 0.101741, 0.098754, 0.095589, 0.094992, 0.099147, 0.109854, 0.096426, 0.121674, 0.1043, 0.08783]"
COc1cc2c(cc1OCc1ccccc1)CCN=C2,"[-0.130609, -0.189108, 0.146843, -0.261475, -0.017734, 0.097522, -0.294013, 0.17657, -0.209248, 0.026636, 0.069264, -0.140286, -0.093034, -0.111152, -0.093051, -0.157808, -0.185489, 0.022875, -0.376846, 0.092763, 0.096705, 0.110231, 0.095627, 0.120936, 0.123572, 0.077973, 0.079279, 0.111156, 0.104212, 0.10393, 0.102756, 0.108474, 0.091856, 0.083717, 0.070565, 0.068967, 0.077424]"
CCC(c1ccco1)n1nc(C)c(Br)c1N,"[-0.323539, -0.117303, 0.051054, 0.156198, -0.245832, -0.204957, 0.025085, -0.139581, 0.026925, -0.371602, 0.212627, -0.373204, -0.217811, -0.079405, 0.268897, -0.658456, 0.097582, 0.111831, 0.102296, 0.085642, 0.08622, 0.082681, 0.153673, 0.14274, 0.117006, 0.133353, 0.123812, 0.123338, 0.304928, 0.325801]"
COC(=O)c1c(N)nc2ccccc2c1C(=O)c1c(C)[nH][nH]c1=O,"[-0.126412, -0.243699, 0.591908, -0.498949, -0.234051, 0.451705, -0.666315, -0.489779, 0.23877, -0.17835, -0.065347, -0.114132, -0.111667, -0.035673, 0.001832, 0.447361, -0.438118, -0.351134, 0.330859, -0.416112, -0.242584, -0.334149, 0.528159, -0.538042, 0.102982, 0.112148, 0.115547, 0.341444, 0.325176, 0.11854, 0.109025, 0.11127, 0.105, 0.154154, 0.144698, 0.144772, 0.305609, 0.303553]"
O=C1N(c2nc(C)cc(C)n2)N=C(C)C1CCC(C)C,"[-0.483442, 0.501454, -0.081189, 0.480433, -0.471569, 0.380091, -0.406706, -0.350827, 0.384466, -0.406451, -0.500353, -0.303335, 0.280102, -0.40231, -0.173304, -0.120728, -0.165926, 0.12682, -0.363497, -0.364631, 0.131682, 0.131699, 0.134979, 0.136959, 0.132778, 0.132222, 0.133239, 0.138924, 0.138247, 0.141394, 0.12932, 0.08428, 0.082794, 0.069028, 0.073957, 0.042044, 0.098653, 0.101967, 0.10074, 0.102411, 0.103437, 0.10015]"
Brc1cc2c(cc1)[S+](=O)(O)N1CC(O2)CC1,"[-0.039406, 0.174017, -0.235067, 0.32728, -0.276168, -0.018653, -0.141849, 1.139798, -0.471847, -0.544909, -0.262817, -0.11783, 0.193266, -0.25109, -0.240242, -0.023406, 0.169051, 0.143551, 0.147345, 0.489268, 0.13631, 0.130464, 0.091804, 0.128419, 0.120057, 0.113622, 0.119034]"
O=C(O)C1(c2ccc(Br)cc2)CC2(C1)OCCO2,"[-0.548445, 0.649098, -0.543041, 0.005216, 0.058951, -0.115015, -0.14036, 0.114351, -0.143875, -0.139589, -0.117639, -0.317918, 0.507749, -0.325321, -0.345444, 0.045946, 0.041391, -0.343045, 0.420413, 0.120643, 0.126057, 0.126411, 0.119617, 0.121359, 0.118666, 0.118806, 0.121904, 0.066627, 0.064073, 0.065233, 0.06718]"
COCn1cc(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)cn1,"[-0.135899, -0.249695, 0.101519, 0.130775, -0.205782, 0.145452, -0.380435, 0.522685, -0.500893, 0.014852, -0.254947, -0.06519, 0.195346, -0.069343, -0.170396, -0.026559, 0.235478, -0.382778, -0.38744, -0.386445, -0.145796, -0.199047, -0.097073, -0.313655, 0.079661, 0.110763, 0.084994, 0.075269, 0.096132, 0.147165, 0.312327, 0.093951, 0.091182, 0.056729, 0.111208, 0.102398, 0.10385, 0.105174, 0.102429, 0.107728, 0.106762, 0.108112, 0.109176, 0.080872, 0.083919, 0.111136, 0.107838, 0.136491]"
s1c(-c2nc(C(=O)NCn3ncnc3)c(O)c(=O)[nH]2)ccc1,"[0.133026, -0.100303, 0.373568, -0.409002, 0.025277, 0.540713, -0.517943, -0.440669, 0.098494, 0.097422, -0.34961, 0.146181, -0.427371, 0.098397, 0.102844, -0.43039, 0.475206, -0.548967, -0.374691, -0.140804, -0.112521, -0.177866, 0.30337, 0.103791, 0.107279, 0.12011, 0.138494, 0.404212, 0.335719, 0.135614, 0.130869, 0.159555]"
CC(CNc1nccnc1Cl)CN1CCCC1,"[-0.361764, 0.027273, -0.003234, -0.362789, 0.293563, -0.368927, 0.057029, -0.018532, -0.305023, 0.150994, -0.111882, -0.058249, -0.212105, -0.03245, -0.139873, -0.145328, -0.032309, 0.105303, 0.106366, 0.109137, 0.05731, 0.07117, 0.061906, 0.277923, 0.096009, 0.101917, 0.058764, 0.062829, 0.050481, 0.069282, 0.068929, 0.066508, 0.071186, 0.067254, 0.070192, 0.05114]"
P(=O)(OC(C)C)(c1ccc(N(C)C)cc1)C(O)c1ccncc1,"[0.969063, -0.722713, -0.430638, 0.333767, -0.404364, -0.40231, -0.226942, -0.047391, -0.21295, 0.199542, -0.079995, -0.227765, -0.224878, -0.212475, -0.042652, -0.036421, -0.512544, 0.099527, -0.189249, 0.103738, -0.354981, 0.103496, -0.180607, 0.041555, 0.114208, 0.102448, 0.122944, 0.118775, 0.116773, 0.123473, 0.110895, 0.112488, 0.092681, 0.10401, 0.113004, 0.105021, 0.09182, 0.111486, 0.10919, 0.112374, 0.101148, 0.38184, 0.118802, 0.090386, 0.08388, 0.120537]"
O=C(Nc1nc(C)c(O)c(C)c1C)C1CCCCC1,"[-0.531285, 0.545239, -0.468514, 0.292977, -0.455765, 0.21556, -0.380561, 0.136647, -0.471543, 0.00889, -0.350945, -0.000112, -0.351126, -0.107187, -0.139144, -0.119851, -0.126519, -0.12173, -0.141189, 0.302762, 0.126408, 0.122232, 0.124128, 0.385076, 0.107514, 0.135495, 0.128508, 0.119683, 0.110345, 0.127052, 0.077866, 0.081376, 0.072072, 0.067017, 0.066357, 0.064011, 0.068036, 0.063783, 0.066635, 0.072882, 0.076918]"
O=c1[nH]c(N)nc2n(C(OCCO)CO)cnc12,"[-0.544426, 0.533868, -0.48045, 0.613654, -0.693863, -0.559503, 0.274211, -0.136077, 0.244038, -0.303827, 0.006261, 0.072533, -0.536388, 0.024019, -0.537446, 0.121528, -0.382563, -0.101701, 0.349414, 0.35339, 0.353784, 0.051313, 0.077364, 0.082317, 0.059149, 0.074838, 0.347856, 0.07679, 0.091642, 0.341768, 0.126507]"
CCOc1ccccc1C1C=C(c2cccs2)N=C2NC=NN12,"[-0.379293, 0.123923, -0.269779, 0.23243, -0.227628, -0.074262, -0.135649, -0.104022, -0.068764, 0.125764, -0.305479, 0.206763, -0.025915, -0.163014, -0.120623, -0.205616, 0.070172, -0.572411, 0.444065, -0.351752, 0.142012, -0.282843, -0.033549, 0.107442, 0.118059, 0.108851, 0.067674, 0.049452, 0.122271, 0.104886, 0.105165, 0.105195, 0.076386, 0.130468, 0.12571, 0.122658, 0.148586, 0.34941, 0.133258]"
Nc1c(Br)cncc1Br,"[-0.613292, 0.262746, -0.058624, -0.086623, 0.055164, -0.3356, 0.055084, -0.057514, -0.086452, 0.329487, 0.329087, 0.103286, 0.10325]"
S(=O)(=O)(Nc1nn(C)c2c1c(=O)[nH]c(C)c2)C,"[1.295512, -0.587163, -0.599729, -0.55402, 0.353575, -0.424048, 0.158521, -0.233269, 0.159482, -0.3206, 0.555364, -0.586228, -0.406092, 0.328289, -0.412981, -0.360437, -0.530459, 0.34706, 0.114474, 0.135083, 0.117065, 0.330143, 0.1401, 0.13701, 0.136457, 0.142116, 0.175567, 0.190665, 0.198542]"
COc1ccc(CN=C(C#N)C2=C(O)c3ccccc3C2=O)cc1,"[-0.133867, -0.219202, 0.26366, -0.212651, -0.116584, 0.03468, -0.032304, -0.303126, 0.255336, 0.233989, -0.386991, -0.306143, 0.333351, -0.40379, -0.051461, -0.109563, -0.079374, -0.08394, -0.079993, -0.050165, 0.419852, -0.44159, -0.111259, -0.235471, 0.098074, 0.095156, 0.109432, 0.126165, 0.107905, 0.078336, 0.102594, 0.411761, 0.112048, 0.112587, 0.111405, 0.123446, 0.10841, 0.119287]"
Cc1cc(C)c(C(C)CC(=O)N2CCNCC2)c(C)c1,"[-0.367865, 0.159419, -0.246059, 0.115035, -0.369892, -0.067592, 0.079099, -0.367593, -0.295396, 0.508932, -0.591016, -0.164765, -0.053014, -0.011217, -0.448735, 0.004883, -0.046732, 0.123129, -0.368951, -0.24768, 0.114101, 0.114192, 0.113757, 0.104925, 0.116776, 0.116087, 0.118825, 0.058249, 0.112667, 0.107007, 0.105702, 0.089486, 0.119346, 0.091166, 0.067922, 0.083219, 0.05875, 0.244954, 0.052639, 0.064909, 0.065367, 0.08616, 0.109471, 0.116723, 0.116392, 0.107218]"
CN1C(C(=O)Nc2cnccn2)=C(O)c2ccsc2S1(=O)=O,"[-0.207444, -0.176018, -0.038804, 0.540952, -0.483086, -0.451649, 0.352326, -0.045076, -0.269094, 0.012855, 0.062974, -0.332016, 0.11958, -0.498751, 0.038276, -0.140732, -0.145924, 0.164281, -0.268764, 1.153333, -0.561455, -0.55518, 0.132393, 0.128216, 0.120974, 0.326829, 0.113801, 0.102578, 0.102019, 0.396471, 0.138197, 0.167938]"
N=C(N)C1(c2cccc(C(F)(F)F)c2)CCCC1,"[-0.759489, 0.494531, -0.689536, 0.018705, 0.084558, -0.122705, -0.083506, -0.096002, -0.125777, 0.756573, -0.249507, -0.254505, -0.25714, -0.13345, -0.161675, -0.123547, -0.109291, -0.173338, 0.299345, 0.314402, 0.332647, 0.098673, 0.112817, 0.117043, 0.116778, 0.080604, 0.083395, 0.071975, 0.066268, 0.066599, 0.069166, 0.076802, 0.078588]"
COc1cccc(OC)c1-c1cc(C(=O)O)c(C)s1,"[-0.130526, -0.203564, 0.24719, -0.280394, -0.03202, -0.283793, 0.248197, -0.199401, -0.129433, -0.174216, 0.045177, -0.170676, -0.166562, 0.657667, -0.57065, -0.549104, 0.119131, -0.36625, 0.026394, 0.098327, 0.097743, 0.111029, 0.11935, 0.107318, 0.120337, 0.09766, 0.110162, 0.09649, 0.140976, 0.420741, 0.132988, 0.127235, 0.132479]"
Brc1cc2c(cc1)N(O)C(C)(C)[N+]2=O,"[-0.037135, 0.112658, -0.12561, 0.046622, 0.146656, -0.128056, -0.007922, -0.011382, -0.384794, 0.303193, -0.432167, -0.442842, 0.309105, -0.183722, 0.163691, 0.161166, 0.148747, 0.400573, 0.163332, 0.165901, 0.155496, 0.151406, 0.167013, 0.158072]"
Clc1c(OC(c2sc(N)nn2)C)cccc1,"[-0.080104, 0.033935, 0.192537, -0.271594, 0.20291, 0.07383, -0.039113, 0.358543, -0.639683, -0.350869, -0.225632, -0.392835, -0.190338, -0.082089, -0.099249, -0.142258, 0.077261, 0.359338, 0.355529, 0.12944, 0.127357, 0.1272, 0.135658, 0.106131, 0.108684, 0.125409]"
CN(CCO)C(CN)c1ccc(O)c(Br)c1,"[-0.22553, -0.190031, -0.064156, 0.107442, -0.558075, 0.05352, 0.026128, -0.680046, 0.036941, -0.124218, -0.199125, 0.27592, -0.488072, -0.029176, -0.110653, -0.156583, 0.097716, 0.081342, 0.100876, 0.05776, 0.074385, 0.044614, 0.041463, 0.370699, 0.044724, 0.071789, 0.048717, 0.280482, 0.26393, 0.112483, 0.133638, 0.388097, 0.112998]"
OC(CNC1CCCCC1O)c1c(F)cccc1F,"[-0.556216, 0.228017, -0.071022, -0.428696, 0.096807, -0.18311, -0.123832, -0.114551, -0.209879, 0.196804, -0.55939, -0.202562, 0.272991, -0.152818, -0.259716, -0.036524, -0.262761, 0.2986, -0.14665, 0.347733, 0.038049, 0.063498, 0.084879, 0.24858, 0.06304, 0.077863, 0.074977, 0.068682, 0.070983, 0.067984, 0.067174, 0.076764, 0.082395, 0.026956, 0.366543, 0.139269, 0.110697, 0.138441]"
O1c2c(ccc(Nc3[nH]nc4c3Cc3c-4cccc3)c2)OCC1,"[-0.240672, 0.164614, 0.104713, -0.16971, -0.2271, 0.237819, -0.411992, 0.24726, -0.201799, -0.314379, 0.102754, -0.148252, -0.167003, 0.075756, 0.002224, -0.126645, -0.109442, -0.104993, -0.15624, -0.323362, -0.249621, 0.015766, 0.020485, 0.131609, 0.117312, 0.299889, 0.305274, 0.108891, 0.107719, 0.112664, 0.104623, 0.101855, 0.111208, 0.145156, 0.07222, 0.094723, 0.074394, 0.092282]"
Cc1cc(C(CC(=O)O)C2CCN(C)CC2)c(C)[nH]1,"[-0.387768, 0.215116, -0.33099, -0.088455, 0.012063, -0.312577, 0.711991, -0.585877, -0.553688, 0.012929, -0.186658, -0.019226, -0.192656, -0.227485, -0.026242, -0.180781, 0.161456, -0.382275, -0.354076, 0.112111, 0.13176, 0.111801, 0.126436, 0.055748, 0.122811, 0.11933, 0.417598, 0.046873, 0.073448, 0.080961, 0.043093, 0.067204, 0.093911, 0.072359, 0.095822, 0.064364, 0.05825, 0.069659, 0.077857, 0.115481, 0.123771, 0.116939, 0.317613]"
Cc1[nH][nH]c(=O)c1C(c1c(Cl)cccc1Cl)C(C#N)C#N,"[-0.396722, 0.273632, -0.243738, -0.315363, 0.47961, -0.563919, -0.272923, 0.013634, -0.052767, 0.105445, -0.080694, -0.158248, -0.048689, -0.157576, 0.11873, -0.072503, -0.054796, 0.288096, -0.405786, 0.303471, -0.399753, 0.133894, 0.145063, 0.139621, 0.294429, 0.309003, 0.102113, 0.129356, 0.11988, 0.13145, 0.136048]"
O=C1C(OC)=CC(=O)c2n3c(c(COC(=O)C)c21)C(OC(=O)C)CC3,"[-0.428076, 0.380176, 0.196058, -0.155154, -0.135085, -0.381795, 0.436411, -0.476988, -0.01883, 0.035934, 0.015229, -0.017344, 0.052156, -0.294507, 0.68287, -0.552469, -0.511523, -0.188667, 0.169199, -0.324651, 0.688964, -0.553491, -0.501481, -0.205478, -0.021442, 0.118554, 0.108607, 0.108904, 0.145548, 0.094438, 0.089201, 0.152177, 0.167139, 0.16136, 0.069913, 0.170858, 0.155347, 0.155436, 0.10566, 0.115351, 0.096368, 0.09512]"
COc1ccccc1C#CCNS(=O)(=O)C=Cc1ccccc1,"[-0.135577, -0.1984, 0.229203, -0.24547, -0.061895, -0.139486, -0.109272, 0.022302, -0.119679, -0.114256, 0.093592, -0.553098, 1.206909, -0.597868, -0.595128, -0.326035, -0.021297, 0.082515, -0.122761, -0.092602, -0.083909, -0.092538, -0.130664, 0.098453, 0.113271, 0.09925, 0.122711, 0.108067, 0.107083, 0.113149, 0.086029, 0.097931, 0.319584, 0.162975, 0.124009, 0.113107, 0.109786, 0.106689, 0.108987, 0.114334]"
Cc1ccc(C2CC(c3ccccc3)=[N+](CC(=O)O)c3nnnn32)cc1,"[-0.378506, 0.167386, -0.153596, -0.141663, 0.018114, 0.10644, -0.318939, 0.351077, -0.027576, -0.120807, -0.087961, -0.078286, -0.092387, -0.124815, 0.018937, -0.233736, 0.674006, -0.549184, -0.53504, 0.28227, -0.297992, -0.055367, -0.102766, 0.037798, -0.142299, -0.155589, 0.124982, 0.120436, 0.120724, 0.116783, 0.131048, 0.134545, 0.20723, 0.202564, 0.143469, 0.127765, 0.122367, 0.12516, 0.147342, 0.207357, 0.184891, 0.485025, 0.121922, 0.116872]"
O=c1c(NCC2CCCO2)c(-c2ccc(Cl)cc2)c1=O,"[-0.385756, 0.270322, 0.107431, -0.25542, -0.068055, 0.178308, -0.191964, -0.150798, 0.071527, -0.325392, -0.146215, 0.088075, -0.105721, -0.153221, 0.157153, -0.137595, -0.15711, -0.111342, 0.28286, -0.444483, 0.305203, 0.083485, 0.086932, 0.052987, 0.090134, 0.093418, 0.084841, 0.077923, 0.060087, 0.044617, 0.123248, 0.132644, 0.130366, 0.111512]"
Nc1nccnc1C(=O)OCc1c(F)c(F)c(F)c(F)c1F,"[-0.631415, 0.421118, -0.397817, 0.103799, -0.016815, -0.248349, -0.082493, 0.561355, -0.52976, -0.269145, 0.065901, -0.143015, 0.167011, -0.105297, 0.066704, -0.095308, 0.110335, -0.088598, 0.063994, -0.094523, 0.170856, -0.104839, 0.3448, 0.346702, 0.098935, 0.100463, 0.093445, 0.091957]"
Cc1oncc1-c1nnc(C(N)Cc2cccs2)o1,"[-0.415916, 0.324583, -0.074207, -0.221263, 0.022102, -0.20749, 0.370074, -0.30588, -0.283106, 0.32789, 0.130799, -0.691197, -0.197266, 0.031763, -0.177126, -0.114019, -0.196551, 0.028748, -0.22857, 0.153166, 0.15269, 0.155197, 0.151644, 0.052835, 0.292108, 0.293428, 0.114483, 0.110505, 0.128878, 0.122581, 0.149116]"
NCCc1cc(C(F)(F)F)nc(C(F)(F)F)c1,"[-0.700483, 0.082694, -0.20768, 0.181141, -0.17388, 0.056897, 0.73732, -0.249334, -0.248997, -0.232501, -0.298027, 0.060767, 0.730407, -0.247541, -0.247499, -0.231798, -0.17309, 0.288585, 0.291935, 0.037452, 0.065494, 0.103214, 0.097223, 0.137175, 0.140525]"
Cc1ccc(C2C3CN(C)CC=C3C(C(=O)O)=C(N)C2(C#N)C#N)o1,"[-0.411255, 0.290503, -0.274352, -0.228011, 0.167824, -0.091971, -0.041215, -0.06687, -0.17136, -0.225699, -0.013511, -0.163445, 0.043121, -0.312123, 0.668709, -0.523562, -0.566898, 0.255598, -0.609377, 0.024392, 0.276936, -0.382242, 0.265861, -0.375938, -0.204165, 0.139306, 0.138549, 0.130417, 0.150839, 0.144145, 0.117493, 0.092127, 0.053791, 0.074372, 0.099965, 0.100852, 0.077296, 0.058127, 0.076397, 0.113789, 0.415628, 0.345186, 0.340771]"
CCC(N)(CC)CSc1ncnc2sccc12,"[-0.317292, -0.17631, 0.29985, -0.723507, -0.152126, -0.318223, -0.202141, -0.049245, 0.207729, -0.396552, 0.263241, -0.40636, 0.182473, 0.062607, -0.153151, -0.138829, -0.063225, 0.096579, 0.108282, 0.09736, 0.0683, 0.077565, 0.287568, 0.293675, 0.075237, 0.078695, 0.102533, 0.100876, 0.096882, 0.109733, 0.108013, 0.086968, 0.160257, 0.132541]"
CC(O)(Cn1ccc2sccc2c1=O)C(=O)O,"[-0.429355, 0.250148, -0.558675, -0.103961, -0.070804, 0.037495, -0.240907, 0.054527, 0.069023, -0.182737, -0.12113, -0.114212, 0.461301, -0.559482, 0.583094, -0.534147, -0.53363, 0.139936, 0.132694, 0.129925, 0.394127, 0.104304, 0.121849, 0.10915, 0.139104, 0.1565, 0.138833, 0.42703]"
Cc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1,"[-0.379663, 0.167055, -0.147317, -0.151276, 0.195998, -0.491688, 1.150302, -0.53249, -0.528015, -0.099959, -0.065446, -0.058552, -0.061929, -0.06468, -0.097547, 1.151162, -0.533954, -0.527978, -0.158623, -0.141675, 0.119526, 0.123699, 0.121774, 0.115241, 0.125747, 0.13696, 0.125135, 0.12617, 0.136907, 0.131576, 0.113541]"
CCOC(=O)c1c(NS(N)(=O)=O)sc2c1CCCC2,"[-0.363469, 0.117745, -0.268014, 0.588992, -0.555917, -0.280817, 0.223636, -0.524009, 1.377477, -0.81363, -0.579185, -0.580261, -0.001197, -0.042588, 0.046107, -0.148517, -0.124295, -0.11542, -0.143399, 0.115858, 0.115944, 0.115233, 0.064711, 0.064414, 0.327442, 0.381014, 0.380583, 0.083679, 0.080498, 0.070764, 0.070962, 0.073359, 0.071385, 0.081869, 0.089044]"
CC(C)C1Nc2cccc3c2N(CC(C)(C)O3)C1=O,"[-0.365715, 0.091927, -0.373495, 0.021884, -0.403466, 0.167496, -0.245379, -0.081433, -0.25682, 0.199638, -0.03861, -0.130867, -0.108783, 0.366989, -0.422938, -0.431182, -0.285426, 0.463064, -0.525716, 0.116767, 0.107525, 0.102665, 0.055538, 0.111477, 0.104482, 0.099041, 0.061069, 0.275513, 0.120558, 0.104827, 0.130623, 0.094189, 0.10612, 0.131082, 0.127032, 0.124905, 0.131357, 0.123737, 0.130325]"
O=C1C2=C(N(c3n[nH]cn3)C(N)=C(C#N)C2c2ccccc2)CCC1,"[-0.488057, 0.458787, -0.186024, 0.213883, -0.205794, 0.392293, -0.339195, -0.115705, 0.175305, -0.452473, 0.378529, -0.657023, -0.229708, 0.298843, -0.497654, -0.00333, 0.070896, -0.143362, -0.09733, -0.109114, -0.094506, -0.136468, -0.199464, -0.100041, -0.252574, 0.325185, 0.132062, 0.356309, 0.32221, 0.081521, 0.098932, 0.099933, 0.098798, 0.102637, 0.111124, 0.104639, 0.103488, 0.075174, 0.081944, 0.112185, 0.113146]"
Cc1[nH]c2c(OC(C)C)cccc2c(=O)c1C(=O)O,"[-0.420504, 0.35572, -0.305968, 0.110761, 0.176226, -0.316627, 0.301083, -0.415145, -0.412745, -0.183807, -0.091923, -0.102764, -0.102477, 0.419217, -0.509983, -0.358701, 0.680614, -0.579469, -0.541478, 0.152763, 0.13658, 0.152693, 0.301906, 0.040315, 0.11397, 0.132976, 0.118696, 0.121464, 0.125202, 0.116065, 0.132587, 0.113469, 0.117513, 0.42177]"
O=C1c2[nH]c3c(cccc3)c2CC2C(/C(=C\C)C[N+](O)(C)C2)C1,"[-0.455987, 0.456559, 0.00815, -0.301976, 0.176629, -0.041121, -0.13137, -0.124685, -0.091302, -0.192, -0.051127, -0.16103, -0.025744, -0.003198, -0.029082, -0.033092, -0.334484, -0.14773, 0.349666, -0.395138, -0.282462, -0.152149, -0.275588, 0.325132, 0.10661, 0.108325, 0.108858, 0.126355, 0.098766, 0.103369, 0.077119, 0.083781, 0.101101, 0.134724, 0.126587, 0.124973, 0.134711, 0.131673, 0.368192, 0.163896, 0.160504, 0.164543, 0.137002, 0.125435, 0.109852, 0.116754]"
CCCS(=O)(=O)n1c(CCCC(=O)O)nc2ccccc12,"[-0.339811, -0.048795, -0.317677, 1.182461, -0.541083, -0.530054, -0.316947, 0.372027, -0.227557, -0.084411, -0.298258, 0.691588, -0.567624, -0.547495, -0.429915, 0.148635, -0.159134, -0.109538, -0.091918, -0.183436, 0.11799, 0.110992, 0.106941, 0.108523, 0.08215, 0.09513, 0.152148, 0.149726, 0.114116, 0.127088, 0.078706, 0.092534, 0.119198, 0.114815, 0.35218, 0.130855, 0.109757, 0.109198, 0.126896]"
O=c1n([C@@H]2O[C@](N=[N+]=[N-])(CO)[C@@H](O)[C@H]2C)ccc(=O)[nH]1,"[-0.568652, 0.635662, -0.204637, 0.277408, -0.347942, 0.307941, -0.36664, 0.434127, -0.234788, 0.008185, -0.514087, 0.132051, -0.541224, -0.06885, -0.362855, 0.104794, -0.374025, 0.60114, -0.563161, -0.4938, 0.063785, 0.079642, 0.087093, 0.372599, 0.059837, 0.394948, 0.089557, 0.112736, 0.109449, 0.127597, 0.12302, 0.162404, 0.356685]"
s1c(C(=O)OC)c(-n2c(C(=O)C(=O)NCCC)ccc2)cc1,"[0.126185, -0.233151, 0.596931, -0.510755, -0.251679, -0.123191, 0.167681, -0.008485, -0.00392, 0.273865, -0.442352, 0.450641, -0.532022, -0.392878, 0.031857, -0.103914, -0.326724, -0.150568, -0.201194, 0.007398, -0.150424, -0.168125, 0.104315, 0.106018, 0.112921, 0.2959, 0.077519, 0.067537, 0.075765, 0.070146, 0.102047, 0.09876, 0.10296, 0.144253, 0.138115, 0.13628, 0.145983, 0.166303]"
CN1CCN(C2=Cn3cccc3Sc3sccc32)CC1,"[-0.229946, -0.186882, -0.054494, -0.04772, -0.154039, 0.110914, -0.204417, 0.067233, -0.092752, -0.201112, -0.234501, 0.053951, -0.063294, -0.066016, 0.086636, -0.179454, -0.139851, -0.00316, -0.039891, -0.043676, 0.097694, 0.072443, 0.102045, 0.087853, 0.064734, 0.058216, 0.086501, 0.104713, 0.11972, 0.128438, 0.136622, 0.154411, 0.131147, 0.064838, 0.082618, 0.058846, 0.071632]"
CCn1nc(C)c(C2C(C(=O)O)CCC(=O)N2CC2CCCO2)c1C,"[-0.355199, 0.010782, 0.105867, -0.398947, 0.203635, -0.379332, -0.245178, 0.118772, -0.18429, 0.65958, -0.523789, -0.530751, -0.130343, -0.254875, 0.514847, -0.587707, -0.194322, -0.090885, 0.189347, -0.192678, -0.150595, 0.076381, -0.332516, 0.140154, -0.382643, 0.110124, 0.118769, 0.120305, 0.077794, 0.095448, 0.137291, 0.127366, 0.124552, 0.061299, 0.105114, 0.366084, 0.096341, 0.093002, 0.114999, 0.122548, 0.082512, 0.095798, 0.039638, 0.095651, 0.079559, 0.080377, 0.076881, 0.040741, 0.05366, 0.134059, 0.128139, 0.136634]"
C[C@H](NC(P(=O)(O)O)P(=O)(O)O)c1cccc2ccccc12,"[-0.390091, 0.165237, -0.367088, -0.416324, 1.331119, -0.795176, -0.667125, -0.672372, 1.369273, -0.788917, -0.702493, -0.673956, 0.005807, -0.152926, -0.098036, -0.155915, 0.065679, -0.151284, -0.10539, -0.105383, -0.138365, 0.029488, 0.120414, 0.115011, 0.115661, 0.044125, 0.257864, 0.16811, 0.438045, 0.461152, 0.470111, 0.457096, 0.111769, 0.111853, 0.113119, 0.112717, 0.111309, 0.111085, 0.094799]"
O=C1O[C@@H](C)[C@@H]2[C@@H](C1)CC(=O)N(Cc1ccc(OC)cc1)C2,"[-0.549855, 0.636781, -0.327183, 0.248321, -0.399474, -0.108491, 0.04356, -0.329596, -0.288094, 0.515447, -0.581327, -0.178419, -0.065469, 0.042934, -0.128607, -0.219217, 0.259712, -0.218722, -0.132126, -0.242532, -0.102681, -0.045699, 0.040255, 0.124261, 0.124787, 0.126009, 0.078461, 0.068361, 0.136386, 0.138191, 0.126158, 0.120723, 0.097285, 0.083049, 0.105347, 0.127235, 0.096214, 0.094951, 0.109287, 0.120728, 0.112434, 0.070088, 0.070527]"
CN1C(=O)Cc2ccccc2C1C(=O)NCC1CCCO1,"[-0.215017, -0.143246, 0.528111, -0.579747, -0.30272, 0.091337, -0.143099, -0.097892, -0.102055, -0.142233, 0.001128, -0.041582, 0.502919, -0.532195, -0.406326, -0.045387, 0.180249, -0.18915, -0.153202, 0.076351, -0.327316, 0.103375, 0.125801, 0.10401, 0.136896, 0.128321, 0.113633, 0.104213, 0.105671, 0.106077, 0.087128, 0.283653, 0.07842, 0.09611, 0.045666, 0.082443, 0.083529, 0.081646, 0.077681, 0.058135, 0.038668]"
CC1CNC(C)(C)CN1C(=O)C1(c2ccccc2)CCC1,"[-0.38068, 0.171259, -0.044624, -0.484641, 0.317145, -0.422973, -0.405779, -0.099864, -0.210783, 0.457119, -0.531815, -0.001705, 0.067321, -0.148785, -0.095582, -0.117281, -0.090641, -0.139259, -0.166564, -0.119939, -0.178304, 0.116159, 0.104254, 0.11803, 0.048613, 0.080438, 0.056878, 0.250165, 0.116364, 0.118411, 0.113206, 0.117584, 0.117662, 0.110269, 0.075898, 0.084029, 0.099534, 0.101096, 0.102486, 0.102572, 0.106203, 0.082388, 0.088415, 0.072776, 0.076017, 0.085242, 0.081685]"
CCc1ncc(C(=O)NCC(c2ccccn2)N2CCOCC2)cn1,"[-0.30498, -0.17822, 0.424524, -0.413624, 0.143348, -0.138354, 0.526612, -0.569101, -0.402201, -0.026605, 0.016425, 0.207308, -0.18125, -0.03144, -0.160969, 0.093565, -0.34358, -0.225172, -0.070974, 0.04468, -0.30644, 0.053013, -0.076178, 0.126787, -0.40761, 0.107369, 0.104156, 0.105016, 0.098005, 0.098874, 0.106356, 0.257424, 0.079311, 0.088281, 0.084896, 0.118724, 0.114125, 0.120393, 0.084032, 0.084021, 0.064434, 0.049827, 0.068255, 0.073455, 0.050242, 0.078346, 0.065953, 0.098942]"
C#CCNC(C)(Cc1ccccc1OC)C(=O)OC,"[-0.395011, 0.022854, 0.038191, -0.457619, 0.180055, -0.419429, -0.221716, 0.005421, -0.130492, -0.133558, -0.081407, -0.24327, 0.210166, -0.192872, -0.135105, 0.552421, -0.513716, -0.233216, -0.127529, 0.249404, 0.079715, 0.091107, 0.237743, 0.12812, 0.122552, 0.111378, 0.099564, 0.100715, 0.108725, 0.100245, 0.106306, 0.117319, 0.096411, 0.098038, 0.108859, 0.104842, 0.10981, 0.104977]"
Cc1cc(C(=O)CNC(C)(C)C)cc(Cl)c1N,"[-0.356365, 0.056032, -0.148968, -0.07007, 0.436089, -0.475122, -0.106096, -0.470156, 0.377724, -0.401723, -0.401982, -0.416649, -0.162744, 0.029317, -0.120067, 0.204708, -0.622686, 0.114237, 0.129623, 0.116344, 0.11224, 0.081784, 0.08475, 0.236121, 0.115848, 0.115249, 0.106911, 0.107929, 0.108242, 0.112556, 0.106024, 0.112717, 0.113533, 0.123229, 0.329337, 0.322085]"
s1c(=N)n(CC(=O)N2c3c(cccc3)CC2)c(C)c1,"[-0.035123, 0.366534, -0.725573, -0.131339, -0.140923, 0.495219, -0.52644, -0.179658, 0.139645, 0.036162, -0.14334, -0.124581, -0.090222, -0.199514, -0.180214, -0.004891, 0.228646, -0.388725, -0.337478, 0.330561, 0.1177, 0.110987, 0.113473, 0.105022, 0.107952, 0.11631, 0.101069, 0.10044, 0.084955, 0.079805, 0.127592, 0.140552, 0.133571, 0.171825]"
CC(C)(CCC(=O)N1CCNCC1)c1ccccn1,"[-0.377891, 0.160591, -0.379719, -0.161052, -0.253654, 0.51483, -0.562654, -0.190707, -0.046315, 0.005759, -0.449399, -0.01196, -0.04847, 0.213092, -0.188956, -0.040608, -0.16684, 0.084548, -0.356877, 0.106475, 0.106697, 0.105503, 0.109155, 0.108382, 0.113955, 0.076288, 0.083516, 0.105896, 0.109623, 0.081017, 0.069132, 0.051942, 0.063648, 0.245485, 0.058684, 0.081957, 0.063537, 0.087945, 0.119254, 0.110707, 0.117185, 0.080297]"
Cc1nnc(C(C)N2Cc3ccccc3-c3ccccc3C2)o1,"[-0.438517, 0.43903, -0.340159, -0.29099, 0.328431, 0.07101, -0.379379, -0.227935, -0.065689, 0.045478, -0.140953, -0.101541, -0.101856, -0.134845, 0.02041, 0.017539, -0.137925, -0.102832, -0.097759, -0.135475, 0.043513, -0.071513, -0.244721, 0.15894, 0.156208, 0.157149, 0.086281, 0.120432, 0.113386, 0.122904, 0.056946, 0.078337, 0.108262, 0.104076, 0.105498, 0.106147, 0.105859, 0.10228, 0.103795, 0.105728, 0.072212, 0.082238]"
N=C1Nc2nc3c(n2[C@@H](c2ccccc2)N1)CCC3,"[-0.828236, 0.607346, -0.48214, 0.414325, -0.549557, 0.121834, 0.029508, -0.162187, 0.241, 0.020644, -0.118056, -0.089667, -0.092796, -0.091094, -0.133064, -0.486196, -0.164273, -0.101826, -0.167829, 0.321453, 0.351122, 0.046867, 0.111833, 0.108934, 0.105677, 0.107421, 0.109081, 0.316159, 0.072769, 0.076183, 0.073349, 0.072263, 0.07923, 0.079925]"
O=C(NC1CC1)C1CCCN(c2snc3ccccc23)C1,"[-0.560039, 0.534282, -0.426344, 0.147983, -0.263902, -0.267149, -0.117728, -0.144578, -0.142389, -0.014738, -0.074949, 0.084296, 0.098393, -0.472786, 0.234603, -0.179295, -0.076045, -0.14893, -0.105965, -0.107044, -0.043515, 0.294361, 0.088725, 0.119791, 0.119529, 0.117885, 0.119079, 0.092451, 0.085824, 0.078361, 0.089482, 0.09354, 0.091428, 0.07064, 0.119215, 0.103781, 0.102211, 0.089674, 0.088566, 0.081297]"
COc1cc(OC)c2c(C3(CN)CCCC3)cn(C)c2c1,"[-0.125607, -0.216068, 0.295096, -0.409964, 0.256262, -0.165189, -0.126109, -0.176398, -0.045234, 0.097429, 0.015924, -0.685107, -0.17838, -0.113832, -0.115662, -0.176524, -0.163859, 0.011701, -0.214203, 0.151404, -0.389482, 0.093502, 0.106171, 0.093002, 0.133669, 0.097272, 0.10444, 0.097708, 0.052188, 0.071614, 0.261308, 0.275825, 0.074508, 0.060017, 0.056387, 0.061004, 0.060048, 0.057216, 0.07135, 0.065667, 0.120653, 0.106587, 0.124624, 0.10625, 0.122792]"
CCOc1cc(CC#N)cc(OCC)c1SC,"[-0.361523, 0.120151, -0.240189, 0.265092, -0.339867, 0.16896, -0.19807, 0.342545, -0.479373, -0.341229, 0.257065, -0.229395, 0.116699, -0.365617, -0.180079, -0.057644, -0.351754, 0.112978, 0.11603, 0.116216, 0.063434, 0.061616, 0.120027, 0.144774, 0.144144, 0.12056, 0.062756, 0.060219, 0.118793, 0.114994, 0.116695, 0.145251, 0.126112, 0.129631]"
CCOC(=O)C1(NC(=O)c2ccccc2)CC1C(F)F,"[-0.372518, 0.130496, -0.286462, 0.53747, -0.510427, 0.135295, -0.437753, 0.543624, -0.548791, -0.04173, -0.108786, -0.09283, -0.091522, -0.093942, -0.120793, -0.248035, -0.194992, 0.448778, -0.233924, -0.234657, 0.115923, 0.120192, 0.12071, 0.068501, 0.069435, 0.305514, 0.117653, 0.109988, 0.106089, 0.108588, 0.109319, 0.149219, 0.143414, 0.144544, 0.03241]"
N#CC1(c2nc(CC(N)=O)nn2CCc2ccccc2)CCOCC1,"[-0.428704, 0.270232, 0.0781, 0.212676, -0.484203, 0.355164, -0.338297, 0.657793, -0.698154, -0.607355, -0.377986, 0.105504, -0.040805, -0.200484, 0.108431, -0.15546, -0.090712, -0.107388, -0.089346, -0.155101, -0.215862, 0.080243, -0.291942, 0.065118, -0.208061, 0.148537, 0.145453, 0.31774, 0.359841, 0.105192, 0.083674, 0.099151, 0.09208, 0.110796, 0.10337, 0.104797, 0.104872, 0.101838, 0.109204, 0.08855, 0.051416, 0.077172, 0.055681, 0.07534, 0.115449, 0.106444]"
O=C1OC(C(F)(F)F)(C(F)(F)F)NC1CO,"[-0.447304, 0.583843, -0.290037, 0.048791, 0.685149, -0.214505, -0.21927, -0.216574, 0.694182, -0.228441, -0.223943, -0.211532, -0.46182, 0.021695, 0.078319, -0.540877, 0.302182, 0.116944, 0.068046, 0.067054, 0.3881]"
O=S(=O)(Cc1cccc(Cl)c1)c1nc2cccnc2s1,"[-0.562714, 1.082983, -0.566196, -0.336715, 0.13819, -0.149262, -0.061898, -0.154963, 0.167218, -0.138456, -0.202769, 0.01177, -0.321109, 0.14484, -0.08565, -0.146472, 0.111369, -0.33449, 0.121869, 0.095744, 0.160539, 0.157686, 0.120955, 0.116408, 0.129932, 0.137562, 0.136343, 0.128939, 0.098345]"
Cc1nnsc1S(=O)(=O)c1ccccc1Cl,"[-0.399887, 0.276073, -0.147, -0.144789, 0.242556, -0.283428, 1.084797, -0.543788, -0.568021, -0.160255, -0.079904, -0.088208, -0.049497, -0.146021, 0.1624, -0.088914, 0.144715, 0.153806, 0.146279, 0.111464, 0.120257, 0.120548, 0.136817]"
CC(N)c1nnc(-c2cccc(N(C)C)c2F)o1,"[-0.400524, 0.178731, -0.718137, 0.335979, -0.295985, -0.297054, 0.347878, -0.118251, -0.092011, -0.103176, -0.132392, 0.061352, -0.140635, -0.224321, -0.227455, 0.204956, -0.123493, -0.23025, 0.118667, 0.119485, 0.120949, 0.076984, 0.305413, 0.291694, 0.122709, 0.115468, 0.120494, 0.105075, 0.101931, 0.08332, 0.08443, 0.107184, 0.100984]"
CC(C)(C)OC(=O)NC1CCCN2CCNCC12,"[-0.424004, 0.455715, -0.439097, -0.437167, -0.386677, 0.734008, -0.601778, -0.505637, 0.13104, -0.179723, -0.142225, -0.034781, -0.230253, -0.043373, -0.006134, -0.44146, -0.035913, 0.04037, 0.120396, 0.120202, 0.12002, 0.123177, 0.127156, 0.121613, 0.121422, 0.127196, 0.122638, 0.304442, 0.066173, 0.074551, 0.084221, 0.07327, 0.077829, 0.070357, 0.039099, 0.057915, 0.077377, 0.042658, 0.060832, 0.240359, 0.075866, 0.06695, 0.031367]"
NC1N=NC(Cc2nnn(C34CC5CC(CC(C5)C3)C4)n2)=N1,"[-0.703215, 0.364675, -0.147863, -0.180186, 0.370428, -0.270394, 0.301072, -0.304328, -0.116675, 0.20974, 0.211105, -0.238934, 0.052436, -0.192069, 0.047221, -0.196402, 0.051916, -0.197781, -0.236547, -0.239151, -0.338539, -0.462949, 0.321312, 0.314821, 0.095361, 0.150773, 0.149443, 0.090164, 0.097766, 0.054268, 0.076581, 0.074521, 0.056242, 0.07631, 0.075402, 0.057005, 0.07541, 0.07658, 0.090142, 0.094335, 0.096549, 0.093452]"
CCC1(CC)Oc2cccc(N)c2N(C(C)(C)C(=O)O)C1=O,"[-0.314087, -0.15535, 0.174168, -0.145945, -0.312591, -0.261441, 0.207372, -0.258751, -0.068321, -0.263794, 0.259569, -0.643506, -0.058595, -0.217635, 0.203398, -0.395333, -0.414569, 0.614164, -0.531118, -0.526699, 0.43515, -0.491188, 0.098422, 0.10474, 0.105037, 0.095937, 0.083485, 0.08626, 0.086454, 0.105668, 0.103058, 0.103652, 0.129473, 0.105659, 0.117569, 0.328346, 0.30144, 0.117442, 0.139428, 0.133049, 0.132099, 0.12969, 0.132587, 0.425609]"
O=C1N(c2ccccc2)N(c2ccccc2)CCC1,"[-0.531583, 0.517023, -0.124504, 0.167602, -0.186653, -0.085705, -0.120574, -0.086731, -0.175845, -0.077209, 0.158409, -0.198394, -0.077108, -0.134145, -0.071053, -0.194912, -0.071454, -0.126417, -0.257526, 0.111085, 0.10663, 0.102856, 0.106124, 0.128163, 0.113874, 0.101936, 0.101113, 0.103398, 0.110702, 0.087957, 0.091532, 0.078977, 0.091353, 0.123705, 0.117372]"
[O-][N+](=O)c1n(C)c(C(O)c2c(O)ccc(C3CCCCC3)c2)nc1,"[-0.401483, 0.573341, -0.406724, 0.016093, 0.019226, -0.233857, 0.231692, 0.158225, -0.548551, -0.08713, 0.281389, -0.497744, -0.249794, -0.109132, 0.052139, -0.002883, -0.152139, -0.124102, -0.123919, -0.122568, -0.157342, -0.166358, -0.385707, -0.017472, 0.12916, 0.124328, 0.134959, 0.084087, 0.379357, 0.400816, 0.127011, 0.104452, 0.057956, 0.072082, 0.070066, 0.066522, 0.064049, 0.066255, 0.062288, 0.063671, 0.065616, 0.069324, 0.07059, 0.102576, 0.139633]"
Clc1c(C2N=C(NC(=O)OC)NC2)cccc1,"[-0.098261, 0.112441, 0.001375, 0.127577, -0.534932, 0.529917, -0.519833, 0.739411, -0.564067, -0.296456, -0.12333, -0.481744, -0.031007, -0.133344, -0.104087, -0.083124, -0.162344, 0.070908, 0.342268, 0.103443, 0.104625, 0.11097, 0.287146, 0.073495, 0.075465, 0.111671, 0.106889, 0.111168, 0.123761]"
Cn1c(=O)c2c(N3CCCCC3)ccnc2n(C)c1=O,"[-0.203363, -0.190711, 0.490699, -0.519465, -0.310823, 0.252247, -0.109514, -0.021641, -0.148873, -0.121077, -0.150121, -0.022239, -0.303767, 0.136469, -0.441848, 0.336917, -0.146669, -0.202252, 0.570421, -0.569106, 0.119629, 0.121548, 0.11135, 0.076735, 0.076178, 0.087073, 0.070673, 0.074092, 0.070266, 0.071364, 0.078944, 0.080892, 0.077928, 0.124698, 0.089066, 0.108576, 0.110509, 0.125196]"
COc1ccc2c(c1)cc1n2CCN2CCCN=C12,"[-0.12908, -0.227961, 0.239938, -0.239017, -0.167047, 0.090715, 0.047048, -0.264796, -0.286413, 0.052142, -0.057215, -0.040227, -0.053303, -0.183621, -0.011353, -0.185791, 0.030959, -0.461157, 0.275213, 0.091344, 0.092094, 0.106309, 0.116557, 0.114217, 0.134208, 0.140348, 0.077506, 0.092466, 0.069658, 0.093412, 0.077249, 0.063413, 0.088374, 0.083092, 0.065168, 0.065553]"
BrCCOc1cc2oc3c(cccc3)c(=O)c2c(O)c1,"[-0.174757, -0.118758, 0.058258, -0.233906, 0.338946, -0.400844, 0.305703, -0.1967, 0.249871, -0.148339, -0.067928, -0.124606, -0.056653, -0.21026, 0.425839, -0.487117, -0.284668, 0.376173, -0.452714, -0.413497, 0.117647, 0.130678, 0.088894, 0.093671, 0.148715, 0.11525, 0.111372, 0.111463, 0.137219, 0.401149, 0.159901]"
O=C(O)C1CN(c2cccc(P(=O)(O)O)c2)CCN1,"[-0.579077, 0.63915, -0.536847, -0.016101, -0.072293, -0.184558, 0.185634, -0.184836, -0.074361, -0.104704, -0.208009, 1.363389, -0.828526, -0.697838, -0.697128, -0.172645, -0.056293, -0.009375, -0.432999, 0.391561, 0.113938, 0.069277, 0.095869, 0.124321, 0.113884, 0.117307, 0.459939, 0.458668, 0.120576, 0.073694, 0.07317, 0.095017, 0.079809, 0.280388]"
Brc1ccc2c(-c3ccncc3)nccn12,"[-0.069038, 0.090549, -0.190301, -0.213478, 0.056841, 0.172603, 0.084227, -0.171763, 0.099653, -0.348721, 0.102007, -0.178727, -0.362655, 0.009492, -0.059042, 0.034994, 0.152983, 0.13942, 0.127635, 0.087429, 0.08523, 0.124383, 0.108189, 0.118091]"
O=C1O[C@H]2[C@H]3[C@]1(O)C1=C(C(=O)[C@H]3[C@](O)(C)C2)CC(=O)C[C@@H](C(=C)C)C1,"[-0.495629, 0.517613, -0.283387, 0.205018, -0.12147, 0.15566, -0.521331, 0.024523, -0.061055, 0.448587, -0.4335, -0.219123, 0.395428, -0.599677, -0.416659, -0.307722, -0.274648, 0.532261, -0.490843, -0.299335, 0.007647, 0.18452, -0.423396, -0.38184, -0.196371, 0.060056, 0.114415, 0.384557, 0.124246, 0.366964, 0.122584, 0.119971, 0.128469, 0.12185, 0.111814, 0.123193, 0.125344, 0.129906, 0.120368, 0.067129, 0.138961, 0.136257, 0.119395, 0.121321, 0.12074, 0.089681, 0.107509]"
O=C1O[C@H]([C@H](O)CO)[C@@H]2N(C1=O)C[C@@H](O)[C@H]2NC(=O)C,"[-0.450874, 0.500326, -0.278698, 0.096114, 0.159593, -0.55257, 0.043533, -0.555519, 0.007373, -0.15844, 0.366237, -0.478474, -0.099761, 0.191175, -0.545051, 0.050975, -0.47475, 0.639916, -0.591223, -0.479453, 0.077465, 0.049873, 0.388894, 0.074477, 0.061444, 0.389218, 0.080597, 0.092624, 0.110479, 0.064891, 0.369636, 0.080074, 0.310994, 0.155533, 0.152822, 0.15055]"
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cnn(C)c1,"[-0.533012, 0.540735, -0.280117, -0.389319, -0.199969, -0.076046, 0.093072, -0.146471, -0.095161, -0.112498, -0.095671, -0.144501, -0.053573, -0.018681, -0.072463, -0.347908, 0.223088, -0.251638, -0.170196, 0.290065, 0.365966, 0.117092, 0.10028, 0.105326, 0.103365, 0.102766, 0.102598, 0.107051, 0.102357, 0.126768, 0.116117, 0.117308, 0.13313, 0.140139]"
CC1Oc2ccc(Br)nc2N(C)C1=O,"[-0.382401, 0.123171, -0.231285, 0.120695, -0.120891, -0.188529, 0.245814, -0.142183, -0.387393, 0.225721, -0.110771, -0.204057, 0.449426, -0.498296, 0.12934, 0.129241, 0.126037, 0.075904, 0.143927, 0.13944, 0.115816, 0.124942, 0.116333]"
NC1(C(=O)O)CCCC1C(=O)OCc1ccccc1,"[-0.694066, 0.177624, 0.59891, -0.552176, -0.552727, -0.181938, -0.114357, -0.131728, -0.174759, 0.590756, -0.517403, -0.287266, 0.030254, 0.066501, -0.137864, -0.094172, -0.104579, -0.089646, -0.151986, 0.29567, 0.2929, 0.428465, 0.090684, 0.089403, 0.072437, 0.076123, 0.086604, 0.082878, 0.111053, 0.082596, 0.082794, 0.109779, 0.104865, 0.103425, 0.101739, 0.109205]"
Cn1c([N+](=O)[O-])cnc1S(=O)(=O)CCC(=O)O,"[-0.242398, 0.075751, 0.034333, 0.568166, -0.387825, -0.381403, 4.7e-05, -0.347207, 0.090383, 1.070517, -0.564422, -0.565558, -0.272008, -0.288373, 0.699332, -0.525985, -0.552946, 0.135382, 0.136327, 0.142104, 0.148588, 0.177099, 0.157667, 0.127672, 0.141661, 0.423096]"
S1(=O)(=O)c2c(ccc(-c3oc(OC)nn3)c2)C(=O)c2c1cccc2,"[1.052337, -0.560111, -0.560513, -0.088666, -0.028608, -0.064155, -0.09722, 0.033229, 0.303891, -0.252117, 0.534178, -0.197924, -0.121695, -0.383116, -0.246139, -0.092264, 0.38956, -0.438697, -0.039381, -0.093707, -0.085269, -0.05155, -0.076629, -0.073393, 0.128464, 0.131382, 0.126049, 0.113396, 0.116766, 0.134361, 0.128358, 0.117408, 0.119016, 0.122757]"
O=C(c1ccccc1)c1c(O)nc2ccccn2c1=O,"[-0.449817, 0.471816, -0.048317, -0.083555, -0.099565, -0.067303, -0.100035, -0.092137, -0.391686, 0.506992, -0.471685, -0.575814, 0.386369, -0.20106, -0.017023, -0.16508, 0.057547, -0.103755, 0.48664, -0.526497, 0.113369, 0.109851, 0.104424, 0.1093, 0.102451, 0.419172, 0.142822, 0.12506, 0.135379, 0.12214]"
C=C(C)Cc1c(C(=O)OC)c2n(c(=O)c1O)CCC2,"[-0.422274, 0.222849, -0.378094, -0.215655, 0.047926, -0.261371, 0.589836, -0.542408, -0.239223, -0.124833, 0.195502, -0.084708, 0.385809, -0.57477, 0.084172, -0.451238, -0.010258, -0.133045, -0.18334, 0.131327, 0.135018, 0.114627, 0.116236, 0.118975, 0.107197, 0.099889, 0.101657, 0.1094, 0.10484, 0.38841, 0.086439, 0.086997, 0.086919, 0.088956, 0.106888, 0.11135]"
C[C@H]1CCn2c(ncc(C(=O)O)c2=O)C1=NNc1ccccc1,"[-0.361565, 0.033867, -0.181577, -0.017495, -0.119317, 0.317233, -0.444184, 0.150889, -0.316642, 0.693813, -0.558765, -0.561418, 0.505367, -0.566157, 0.047538, -0.1609, -0.18638, 0.19566, -0.196915, -0.080802, -0.137555, -0.081616, -0.210059, 0.126015, 0.119559, 0.118502, 0.082786, 0.113776, 0.096338, 0.10041, 0.095817, 0.114432, 0.435625, 0.259648, 0.11108, 0.114022, 0.108161, 0.109637, 0.131172]"
CCOCC1COCCC12CCN(C(=O)C1CC(F)(F)C1)CC2,"[-0.375519, 0.11123, -0.299009, 0.030597, -0.093468, 0.043615, -0.296273, 0.075358, -0.22112, 0.129898, -0.205423, -0.020006, -0.202238, 0.483358, -0.545592, -0.064414, -0.330478, 0.600771, -0.255552, -0.249695, -0.324096, -0.018604, -0.21199, 0.10409, 0.114736, 0.114782, 0.058247, 0.040137, 0.050438, 0.043973, 0.071828, 0.048035, 0.066085, 0.064442, 0.037444, 0.079771, 0.077372, 0.095022, 0.084195, 0.06772, 0.087549, 0.092493, 0.126064, 0.13093, 0.130421, 0.133099, 0.073762, 0.080898, 0.07774, 0.087375]"
COc1cc(O)c2c(c1O)C1(C)C(=O)CCCC1(O)CC2=O,"[-0.123667, -0.194799, 0.191819, -0.3931, 0.345972, -0.465099, -0.231034, -0.011761, 0.129464, -0.462813, -0.012561, -0.346163, 0.470523, -0.472126, -0.260741, -0.10176, -0.229216, 0.325862, -0.561129, -0.369726, 0.48256, -0.4927, 0.112488, 0.101805, 0.102888, 0.140212, 0.393335, 0.384739, 0.128465, 0.11697, 0.107397, 0.119276, 0.114518, 0.078569, 0.074931, 0.090985, 0.089003, 0.381429, 0.126088, 0.119098]"
CN1CCN(C(=N)Cc2ccc(Cl)cc2)CC1,"[-0.234309, -0.185317, -0.050331, -0.052472, -0.187911, 0.423232, -0.745804, -0.279174, 0.111595, -0.131453, -0.157298, 0.151979, -0.149668, -0.155014, -0.120658, -0.030957, -0.04841, 0.097367, 0.071883, 0.102631, 0.062992, 0.087053, 0.062511, 0.075369, 0.297143, 0.119445, 0.110225, 0.114146, 0.126429, 0.128292, 0.112193, 0.081609, 0.065589, 0.053659, 0.073436]"
S1C(N[C@@H]2[C@@H]3C[C@H](C2)CC3)=NC(=O)[C@@]1(C(O)(O)C)C,"[-0.092148, 0.395585, -0.347196, 0.139701, -0.032633, -0.209645, 0.029654, -0.230796, -0.157983, -0.150981, -0.577926, 0.557588, -0.513897, -0.046102, 0.57191, -0.638812, -0.614494, -0.459194, -0.368221, 0.317174, 0.054974, 0.073203, 0.087415, 0.094998, 0.062643, 0.084568, 0.09361, 0.072985, 0.074214, 0.07761, 0.074758, 0.408606, 0.383079, 0.130066, 0.142014, 0.131225, 0.127584, 0.131745, 0.123118]"
Cc1nc(S(=O)(=O)N(C)CC(C)O)sc1Br,"[-0.387176, 0.250521, -0.301304, -0.032922, 1.088856, -0.536593, -0.568736, -0.27222, -0.212281, -0.077624, 0.294906, -0.420097, -0.575446, 0.153114, -0.084569, 0.001419, 0.133005, 0.146642, 0.132321, 0.105369, 0.101993, 0.117038, 0.08299, 0.09455, 0.0295, 0.120634, 0.116261, 0.120673, 0.379178]"
CSc1nsc(SC)c1NC(=O)OCC1CCCO1,"[-0.342805, -0.022287, 0.12585, -0.376954, 0.174831, -0.101032, -0.010553, -0.353827, 0.129002, -0.464913, 0.713212, -0.568688, -0.318221, 0.00792, 0.172153, -0.198889, -0.149296, 0.073758, -0.330733, 0.143304, 0.15859, 0.141784, 0.149244, 0.129487, 0.1509, 0.329106, 0.084015, 0.082181, 0.047607, 0.091467, 0.081454, 0.077454, 0.081563, 0.051914, 0.041401]"
ClCCN(N=O)C(=O)NC12CC3CC(C1)CC(C2)C3,"[-0.183611, -0.055702, -0.05828, -0.109427, 0.104849, -0.311064, 0.620846, -0.561153, -0.460258, 0.288719, -0.240778, 0.045726, -0.192979, 0.047311, -0.240786, -0.196363, 0.054749, -0.240854, -0.195822, 0.117066, 0.116839, 0.101985, 0.104837, 0.312083, 0.087151, 0.088276, 0.051567, 0.072333, 0.07532, 0.051252, 0.090971, 0.089309, 0.077847, 0.07491, 0.056215, 0.0856, 0.082055, 0.074133, 0.075128]"
Cc1cc(C)c2c(n1)CC(O)c1cc(C(=O)O)oc1-2,"[-0.40775, 0.334576, -0.280737, 0.198106, -0.379118, -0.151256, 0.260352, -0.439927, -0.262897, 0.261239, -0.563021, -0.104134, -0.188322, 0.033698, 0.604432, -0.568056, -0.536003, -0.136005, 0.191644, 0.128763, 0.129235, 0.128587, 0.127158, 0.131611, 0.120413, 0.130287, 0.122582, 0.11534, 0.037191, 0.378167, 0.158074, 0.425771]"
CCC(C)N(C)Cc1ccc(F)c(C#CCN)c1,"[-0.330672, -0.131112, 0.16559, -0.383433, -0.182801, -0.236426, -0.066716, 0.072575, -0.095767, -0.228694, 0.252305, -0.156292, 0.025806, -0.152933, -0.125457, 0.116214, -0.679451, -0.164423, 0.099495, 0.099863, 0.093941, 0.071209, 0.074866, 0.019872, 0.113733, 0.103018, 0.111014, 0.101668, 0.073961, 0.098623, 0.06043, 0.082767, 0.100761, 0.139742, 0.083838, 0.084851, 0.286004, 0.285873, 0.116157]"
O=C(NC([C@H]1CC(=NO)C(C)=CC1)(C)C)c1ccccc1,"[-0.599993, 0.546774, -0.463388, 0.327841, -0.040585, -0.220991, 0.174514, -0.232109, -0.362597, 0.064758, -0.356465, -0.130829, -0.155294, -0.415665, -0.413401, -0.01659, -0.114069, -0.091317, -0.098852, -0.093234, -0.119599, 0.302667, 0.066513, 0.093159, 0.097862, 0.373512, 0.104104, 0.115111, 0.116131, 0.103288, 0.086801, 0.095456, 0.12262, 0.116488, 0.115834, 0.120131, 0.12242, 0.110853, 0.114622, 0.107384, 0.103208, 0.108397, 0.114527]"
CSc1sc2c(=O)cc(O)[nH]c2c1C(=O)NCc1ccccc1,"[-0.356895, 0.035281, -0.033, 0.114614, -0.213233, 0.461669, -0.568324, -0.492499, 0.495213, -0.500377, -0.345707, 0.192066, -0.19096, 0.558304, -0.566562, -0.42087, -0.018418, 0.065944, -0.146402, -0.087891, -0.098744, -0.092621, -0.142282, 0.158223, 0.126894, 0.137546, 0.171346, 0.425452, 0.327368, 0.316883, 0.096676, 0.068282, 0.108053, 0.10363, 0.101516, 0.105579, 0.104244]"
CN(C(=O)C1CCCO1)C(C#N)c1cccs1,"[-0.231502, -0.174919, 0.451983, -0.512877, 0.089601, -0.17938, -0.151269, 0.065914, -0.302936, 0.06835, 0.287598, -0.423238, -0.041302, -0.161912, -0.109706, -0.18925, 0.08474, 0.116748, 0.12329, 0.110204, 0.072704, 0.085495, 0.094224, 0.08553, 0.083193, 0.048142, 0.064026, 0.128324, 0.13236, 0.130285, 0.15558]"
O=C(O)C(CC(F)(F)F)=C(CC(F)(F)F)C(=O)O,"[-0.533796, 0.632582, -0.531608, -0.032987, -0.364346, 0.793578, -0.247578, -0.252919, -0.250082, 0.001252, -0.371239, 0.804076, -0.255349, -0.248143, -0.252577, 0.63035, -0.521917, -0.532704, 0.440101, 0.168823, 0.154541, 0.155633, 0.175051, 0.439257]"
S(c1ncnc2n([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ncc12)CC(=O)C,"[-0.004043, 0.222964, -0.405419, 0.277509, -0.430009, 0.281845, 0.02177, 0.197379, -0.3279, 0.087775, 0.070574, -0.552195, 0.136827, -0.559455, 0.126796, -0.523512, -0.238708, -0.008056, -0.155083, -0.284895, 0.568009, -0.489985, -0.479586, 0.087093, 0.076134, 0.043863, 0.061113, 0.071682, 0.376987, 0.048074, 0.392473, 0.078408, 0.364485, 0.133257, 0.144944, 0.146006, 0.135881, 0.155241, 0.151754]"
COC(=O)c1scc(C)c1NS(=O)(=O)c1cccc(Cl)c1,"[-0.124902, -0.246247, 0.586198, -0.522165, -0.272713, 0.107918, -0.222366, 0.082311, -0.353292, 0.206408, -0.522167, 1.16277, -0.560657, -0.546742, -0.088354, -0.08982, -0.060439, -0.126799, 0.164964, -0.119553, -0.145765, 0.105977, 0.112241, 0.105204, 0.163525, 0.117535, 0.124207, 0.121419, 0.312142, 0.126762, 0.12511, 0.133459, 0.143835]"
CC1CNc2ncnc(N3CC(C)OC(C)C3)c2C1,"[-0.360874, 0.054435, -0.000959, -0.379739, 0.374292, -0.515926, 0.271086, -0.479045, 0.31279, -0.197488, -0.107735, 0.220537, -0.393915, -0.335819, 0.214369, -0.393809, -0.098041, -0.183225, -0.165293, 0.1106, 0.105447, 0.104106, 0.060463, 0.07821, 0.05857, 0.300254, 0.072423, 0.083051, 0.086701, 0.033256, 0.117686, 0.117999, 0.116351, 0.029503, 0.117613, 0.114226, 0.116948, 0.090954, 0.08032, 0.081368, 0.088309]"
CCN(CC)C1(Cc2cc(CC(C)C)on2)COC1,"[-0.362034, 0.018676, -0.267993, 0.032567, -0.354462, 0.176825, -0.267041, 0.24023, -0.362751, 0.269249, -0.242821, 0.144178, -0.370231, -0.368391, -0.088364, -0.291019, -0.0239, -0.307518, -0.020006, 0.111362, 0.099682, 0.103838, 0.053837, 0.064853, 0.067127, 0.045702, 0.105772, 0.110565, 0.09632, 0.119011, 0.114183, 0.159286, 0.107669, 0.111786, 0.042252, 0.107622, 0.103983, 0.1071, 0.106356, 0.105524, 0.101802, 0.077071, 0.074435, 0.075648, 0.072022]"
O=c1oc2c(ccc(O)c2)c2c(=O)c3c(oc12)cc(O)c(C)c3O,"[-0.490036, 0.527118, -0.232279, 0.256787, -0.058477, -0.070709, -0.269825, 0.3593, -0.495739, -0.337604, -0.091415, 0.422497, -0.466488, -0.304472, 0.298716, -0.137608, 0.071293, -0.409917, 0.328884, -0.464152, -0.103571, -0.326095, 0.307461, -0.457569, 0.11912, 0.134771, 0.414395, 0.168757, 0.164617, 0.408591, 0.118633, 0.11813, 0.118659, 0.378226]"
O=C1C(O)=C(C)[C@H]2[C@@](C)([C@@H]3[C@](CO)(c4c(coc4)CC3)CC2)C1,"[-0.469898, 0.42567, 0.077063, -0.478082, 0.036067, -0.362357, -0.057762, 0.148052, -0.384524, -0.05972, 0.06516, 0.069686, -0.540012, -0.080776, -0.021621, -0.054844, -0.135346, -0.048945, -0.129804, -0.153459, -0.176375, -0.147673, -0.316171, 0.383293, 0.133451, 0.10818, 0.132767, 0.066489, 0.120889, 0.10608, 0.104507, 0.058917, 0.070665, 0.050345, 0.349442, 0.119618, 0.124, 0.082836, 0.085166, 0.070825, 0.080964, 0.083695, 0.075473, 0.075087, 0.081778, 0.119209, 0.111995]"
CC1=C(c2ccc(NN=C(C#N)C#N)cc2)NNC(=O)C1,"[-0.360434, 0.061181, 0.036308, 0.046728, -0.113335, -0.181509, 0.186558, -0.116157, -0.087405, 0.055018, 0.240574, -0.380841, 0.246804, -0.400664, -0.171908, -0.098883, -0.256432, -0.324668, 0.562607, -0.580301, -0.285225, 0.1112, 0.119077, 0.11818, 0.117855, 0.127451, 0.286095, 0.125984, 0.116867, 0.250611, 0.298351, 0.125335, 0.124981]"
Fc1ccc(CCn2c(=O)c3c(cc2)C(C)(C)OC3=O)cc1,"[-0.168687, 0.296498, -0.230225, -0.116586, 0.084425, -0.193261, -0.036442, -0.067425, 0.498165, -0.530389, -0.289329, 0.088731, -0.249741, 0.07532, 0.353318, -0.420977, -0.418936, -0.343921, 0.596074, -0.517094, -0.122706, -0.234274, 0.141823, 0.120792, 0.090494, 0.101509, 0.098577, 0.08703, 0.137144, 0.120085, 0.131373, 0.137176, 0.131141, 0.13583, 0.130354, 0.131625, 0.111649, 0.140858]"
CC(=O)OC1(c2ccccc2S(N)(=O)=O)CC1,"[-0.500721, 0.702975, -0.531404, -0.329157, 0.27371, 0.041243, -0.123647, -0.062644, -0.084412, -0.087058, -0.150287, 1.241845, -0.801209, -0.614372, -0.570589, -0.296518, -0.288188, 0.158236, 0.148992, 0.158957, 0.124449, 0.11334, 0.113599, 0.112797, 0.360912, 0.354752, 0.12339, 0.13734, 0.129971, 0.143699]"
CCCC(C)NC(=O)c1cccc(N(C)S(C)(=O)=O)c1C,"[-0.328412, -0.070638, -0.188333, 0.217255, -0.392731, -0.446945, 0.542219, -0.566183, -0.095579, -0.120974, -0.089927, -0.156287, 0.115504, -0.318907, -0.195146, 1.225374, -0.525242, -0.591223, -0.599672, 0.077792, -0.376415, 0.099049, 0.09751, 0.098152, 0.067745, 0.062462, 0.077569, 0.075852, 0.058783, 0.112083, 0.114992, 0.113582, 0.293087, 0.112982, 0.11094, 0.124584, 0.116111, 0.118683, 0.094081, 0.192219, 0.188922, 0.186876, 0.115734, 0.123703, 0.128767]"
FC(F)(F)c1ccc(NC(=O)/C(C#N)=C(\O)C#C)cc1,"[-0.251574, 0.767749, -0.259924, -0.260397, -0.155893, -0.074403, -0.190479, 0.265301, -0.412003, 0.566604, -0.493617, -0.237884, 0.305489, -0.437077, 0.383165, -0.461249, -0.108107, -0.193967, -0.182288, -0.064005, 0.121186, 0.126492, 0.296881, 0.437002, 0.255574, 0.138334, 0.119091]"
Cc1cc(C)c(C)c(C2CN(CCN)CCO2)c1C,"[-0.363693, 0.093304, -0.24201, 0.093833, -0.360842, 0.054731, -0.358985, -0.080212, 0.153337, -0.115566, -0.207741, -0.072358, 0.05088, -0.698759, -0.075822, 0.039623, -0.279018, 0.041239, -0.36088, 0.110765, 0.114628, 0.113099, 0.102214, 0.113872, 0.11065, 0.114011, 0.101141, 0.102175, 0.115201, 0.036275, 0.083261, 0.066293, 0.07095, 0.046424, 0.057901, 0.060599, 0.278616, 0.285576, 0.056828, 0.079567, 0.050097, 0.074453, 0.111627, 0.116464, 0.116252]"
CC(=CC(=O)OCc1ccccc1)OC(=O)N(C)C,"[-0.444099, 0.435418, -0.44843, 0.633596, -0.554538, -0.291743, 0.029822, 0.066364, -0.137507, -0.094008, -0.108508, -0.093551, -0.151682, -0.31176, 0.655047, -0.570217, -0.144067, -0.213057, -0.217539, 0.145769, 0.146063, 0.157402, 0.159289, 0.079514, 0.082279, 0.11047, 0.102879, 0.10436, 0.103996, 0.108618, 0.109159, 0.120508, 0.101895, 0.100275, 0.114188, 0.113797]"
CC(C)(O)/C=C1/Oc2ccccc2C1N1CCCCC1,"[-0.432685, 0.465138, -0.442839, -0.598949, -0.303171, 0.194718, -0.245533, 0.223043, -0.211394, -0.082473, -0.136731, -0.111142, -0.068065, 0.017967, -0.190171, -0.030673, -0.147967, -0.11839, -0.145006, -0.032859, 0.117711, 0.116963, 0.116601, 0.106681, 0.118182, 0.111376, 0.373487, 0.139893, 0.133054, 0.106657, 0.102682, 0.108551, 0.081691, 0.044298, 0.06941, 0.076661, 0.077184, 0.067642, 0.066561, 0.072506, 0.077209, 0.045933, 0.066248]"
CNC(=O)C1Cc2ccccc2N1C(=O)Nc1c(F)cccc1F,"[-0.180899, -0.362953, 0.514683, -0.577921, 0.025127, -0.19381, 0.038338, -0.135638, -0.128264, -0.0845, -0.208283, 0.15086, -0.219568, 0.623343, -0.559486, -0.424476, 0.007765, 0.241429, -0.125023, -0.24537, -0.045937, -0.248544, 0.230142, -0.141179, 0.091, 0.109826, 0.104729, 0.295859, 0.082261, 0.107135, 0.114366, 0.116554, 0.103202, 0.107053, 0.116945, 0.299332, 0.143017, 0.116914, 0.141973]"
CC1(C)Oc2ccc(Cl)cc2N=C1N1CCNCC1,"[-0.417385, 0.308001, -0.432308, -0.264812, 0.169098, -0.184956, -0.168916, 0.140558, -0.160365, -0.228259, 0.135623, -0.45276, 0.250656, -0.133675, -0.05379, 0.003765, -0.439597, -0.014305, -0.049999, 0.135294, 0.122042, 0.128067, 0.131797, 0.137234, 0.127456, 0.13154, 0.124386, 0.138871, 0.075696, 0.082755, 0.06169, 0.058662, 0.24437, 0.06182, 0.086526, 0.06748, 0.07774]"
CCOc1cc(=O)n2c(c1C(=O)NCc1ccccc1C)CCCC2,"[-0.364478, 0.120696, -0.220871, 0.31037, -0.459465, 0.51363, -0.592123, -0.112723, 0.246635, -0.330705, 0.563676, -0.576556, -0.413021, 0.000269, 0.009728, -0.139159, -0.10824, -0.10009, -0.164527, 0.109923, -0.369428, -0.201126, -0.115945, -0.154095, -0.022817, 0.112562, 0.121622, 0.118123, 0.066918, 0.067263, 0.149798, 0.284804, 0.089844, 0.070147, 0.107038, 0.102458, 0.102416, 0.105869, 0.120106, 0.108495, 0.119102, 0.11809, 0.104614, 0.07557, 0.078647, 0.089265, 0.084044, 0.081333, 0.092317]"
O=C1N(c2ccccc2)C(=O)C2(n3c1ccc3)C(=O)NC(=O)C2,"[-0.474424, 0.478333, -0.249436, 0.184976, -0.160372, -0.082755, -0.101014, -0.085971, -0.152871, 0.483909, -0.470869, 0.008138, -0.027767, -0.034499, -0.150905, -0.178436, -0.039385, 0.53186, -0.467283, -0.460558, 0.615657, -0.506646, -0.341576, 0.129034, 0.106215, 0.107424, 0.109216, 0.130604, 0.144985, 0.139864, 0.126969, 0.358802, 0.160066, 0.168716]"
S(c1nc(Cc2c(F)cccc2F)cc(=O)[nH]1)CC(=O)C,"[-0.037911, 0.366222, -0.465701, 0.334452, -0.200912, -0.137535, 0.269259, -0.149008, -0.255801, -0.033495, -0.25538, 0.269798, -0.13996, -0.397546, 0.59246, -0.57118, -0.394308, -0.272182, 0.572456, -0.488801, -0.48321, 0.11939, 0.123924, 0.143231, 0.118275, 0.144198, 0.15618, 0.337674, 0.146334, 0.14491, 0.156203, 0.151437, 0.136525]"
O=C1CCN(c2cccc(OC(F)(F)F)c2)C1=O,"[-0.412795, 0.396045, -0.278701, -0.01768, -0.130818, 0.213678, -0.215458, -0.039102, -0.247024, 0.310839, -0.383862, 0.965424, -0.255774, -0.252328, -0.260422, -0.280898, 0.37482, -0.480014, 0.144304, 0.142721, 0.089137, 0.086801, 0.115178, 0.11687, 0.136084, 0.162974]"
CC(=O)C(C)N(CCC(=O)O)C1CCCCC1C,"[-0.463779, 0.496144, -0.50833, 0.054996, -0.380926, -0.22858, -0.007824, -0.34532, 0.702074, -0.539606, -0.562143, 0.086269, -0.180326, -0.117756, -0.121484, -0.15807, 0.032715, -0.364179, 0.144201, 0.152184, 0.138068, 0.06623, 0.125416, 0.113456, 0.118539, 0.067112, 0.058521, 0.133677, 0.122016, 0.418168, 0.038934, 0.071555, 0.083306, 0.067173, 0.062729, 0.06436, 0.061052, 0.075265, 0.068234, 0.048659, 0.107075, 0.096884, 0.10331]"
CC(=O)c1ncc(-c2ccc(C(F)(F)F)cc2)o1,"[-0.464215, 0.459786, -0.440744, 0.234949, -0.344876, -0.073472, 0.169336, 0.033371, -0.107711, -0.080951, -0.124843, 0.761212, -0.255194, -0.254835, -0.246913, -0.079746, -0.107161, -0.182471, 0.154661, 0.154774, 0.150126, 0.148457, 0.123271, 0.125426, 0.122711, 0.125052]"
Clc1c(N)nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C)c1,"[-0.096068, -0.092364, 0.465265, -0.632905, -0.58915, 0.62603, -0.553204, -0.167608, 0.260287, -0.344065, 0.101589, 0.072811, -0.568776, 0.171671, -0.57985, -0.049871, -0.353808, 0.028631, 0.344599, 0.357524, 0.059427, 0.0516, 0.07058, 0.060869, 0.369246, 0.052636, 0.377709, 0.089658, 0.105813, 0.116556, 0.114924, 0.130243]"
CC(C)(C)OC(=O)CC1(C)CCC2C1C(=O)OC2(C)C,"[-0.438662, 0.446425, -0.433323, -0.422373, -0.340216, 0.651813, -0.542852, -0.349096, 0.221186, -0.399609, -0.19368, -0.136976, -0.085136, -0.209142, 0.609408, -0.531704, -0.351266, 0.367471, -0.420109, -0.429252, 0.120298, 0.127098, 0.127259, 0.124253, 0.126877, 0.121943, 0.120818, 0.120683, 0.121567, 0.125483, 0.118042, 0.118367, 0.112464, 0.121282, 0.084114, 0.086791, 0.07934, 0.081865, 0.079328, 0.109348, 0.12603, 0.125927, 0.124696, 0.120287, 0.133432, 0.129498]"
Cc1nc2scc(-c3cccs3)n2c1CN,"[-0.37293, 0.184372, -0.493818, 0.206968, 0.075543, -0.278835, 0.147401, -0.034388, -0.139359, -0.116546, -0.181531, 0.084239, -0.067824, -0.026182, 0.035895, -0.684382, 0.134362, 0.119444, 0.118683, 0.175864, 0.134793, 0.131941, 0.154593, 0.077408, 0.065431, 0.26681, 0.282047]"
CC(=C/C(=O)O)/C=C/[C@@]1(O)C(CO)=CC(=O)CC1(C)C,"[-0.38693, 0.267408, -0.377874, 0.696405, -0.576901, -0.553468, -0.116178, -0.192615, 0.248346, -0.543563, 0.043695, 0.073208, -0.53202, -0.297377, 0.512436, -0.510254, -0.312109, 0.178558, -0.378111, -0.382289, 0.138423, 0.136929, 0.12743, 0.146433, 0.420993, 0.119763, 0.11585, 0.373857, 0.064736, 0.090587, 0.373222, 0.129216, 0.126233, 0.113238, 0.112697, 0.113819, 0.100064, 0.119124, 0.109305, 0.107716]"
O=S(=O)(c1ccccc1Cl)N1CCc2nocc2C1,"[-0.555114, 1.112971, -0.558174, -0.156251, -0.073994, -0.094326, -0.051578, -0.148995, 0.155845, -0.092137, -0.303972, -0.003303, -0.207702, 0.181142, -0.283879, -0.043583, -0.013781, -0.091005, -0.02142, 0.114448, 0.117423, 0.118009, 0.134706, 0.092666, 0.087663, 0.119761, 0.119171, 0.147253, 0.108844, 0.089309]"
s1c2nc(CC(O)(C(=O)OCC)C)c([N+]([O-])=O)n2cc1,"[0.134273, 0.221681, -0.423662, 0.231518, -0.293587, 0.291482, -0.566376, 0.535563, -0.528426, -0.258473, 0.123229, -0.366036, -0.427846, -0.027363, 0.577625, -0.397203, -0.421135, -0.007334, -0.005794, -0.217787, 0.122603, 0.134113, 0.360627, 0.065029, 0.064906, 0.116221, 0.115308, 0.118402, 0.132706, 0.130888, 0.127474, 0.155774, 0.181601]"
O=C(N1N=C(c2ccc(N)cc2)c2c(cc3c(c2)OCO3)C[C@H]1C)C,"[-0.526054, 0.558834, -0.085603, -0.267704, 0.14567, -0.015065, -0.105532, -0.234014, 0.306772, -0.682267, -0.238353, -0.09957, -0.037857, 0.082863, -0.25981, 0.166616, 0.147028, -0.218479, -0.252837, 0.221552, -0.253101, -0.220575, 0.162479, -0.39074, -0.486422, 0.101524, 0.115117, 0.321176, 0.3306, 0.120214, 0.1076, 0.137539, 0.136842, 0.075009, 0.076114, 0.103868, 0.102166, 0.051838, 0.123105, 0.118215, 0.114787, 0.145654, 0.152764, 0.148035]"
Cn1nccc1CSc1nnc(N2CCCC2)n1CC1CCCO1,"[-0.247408, 0.17596, -0.343256, -0.014116, -0.293576, 0.114606, -0.177053, -0.072419, 0.176451, -0.313742, -0.345367, 0.329726, -0.235479, -0.008398, -0.142073, -0.138073, -0.023237, -0.110157, -0.081527, 0.176951, -0.186759, -0.152064, 0.070364, -0.307624, 0.13782, 0.110943, 0.12536, 0.12037, 0.149256, 0.122586, 0.134437, 0.079484, 0.059083, 0.073037, 0.075213, 0.074812, 0.073562, 0.055236, 0.079356, 0.103393, 0.087201, 0.045309, 0.088654, 0.089786, 0.082488, 0.078993, 0.039372, 0.062516]"
CCN(CC(C)(C)O)S(=O)(=O)N1CC(C)CC(C)C1,"[-0.361426, 0.026583, -0.294905, -0.129617, 0.411444, -0.43617, -0.41228, -0.571228, 1.17797, -0.581777, -0.57919, -0.303309, -0.049872, 0.06348, -0.361437, -0.198767, 0.065877, -0.363622, -0.046899, 0.116903, 0.106631, 0.106537, 0.084077, 0.073129, 0.088111, 0.099682, 0.106716, 0.125054, 0.125412, 0.121876, 0.118603, 0.124021, 0.346395, 0.09182, 0.065454, 0.055286, 0.108549, 0.10559, 0.104778, 0.080065, 0.079157, 0.054488, 0.106749, 0.109086, 0.106122, 0.06611, 0.068743]"
Clc1c(NC2=NC3C(C)=NN(C)C3n3c(C)ncc32)c(C)ccc1,"[-0.09262, 0.066526, 0.091162, -0.383346, 0.338545, -0.502908, 0.04007, 0.2524, -0.390752, -0.336037, -0.058047, -0.242799, 0.125138, -0.126057, 0.378436, -0.416828, -0.467301, -0.015276, -0.040539, 0.100545, -0.365298, -0.158596, -0.081914, -0.165545, 0.307376, 0.083757, 0.135735, 0.136906, 0.13393, 0.109588, 0.117287, 0.097567, 0.056894, 0.13782, 0.139419, 0.150926, 0.121769, 0.123952, 0.118317, 0.12383, 0.110951, 0.113653, 0.131365]"
CCC(=O)Nc1nnc(S(=O)(=O)N(C)c2cccc(C)c2)s1,"[-0.303382, -0.228086, 0.601697, -0.486386, -0.422412, 0.313324, -0.241043, -0.12866, -0.07742, 1.104157, -0.552885, -0.525839, -0.280248, -0.205189, 0.192493, -0.189889, -0.076585, -0.175439, 0.173461, -0.368371, -0.229454, 0.069451, 0.108538, 0.108175, 0.110612, 0.122954, 0.106285, 0.336148, 0.105433, 0.111289, 0.127702, 0.118082, 0.104388, 0.11034, 0.117883, 0.116816, 0.117034, 0.115028]"
CC12N=C(I)C(C#N)C(C#N)(C(=O)N1)C2(C)C,"[-0.421216, 0.37726, -0.366587, 0.210529, -0.045954, -0.08566, 0.283256, -0.386085, -0.067669, 0.29036, -0.398579, 0.529943, -0.502862, -0.466608, 0.115606, -0.379461, -0.39204, 0.138001, 0.142425, 0.143226, 0.157125, 0.345432, 0.118578, 0.134403, 0.134115, 0.12658, 0.132876, 0.133007]"
[O-][N+](=O)C(C1C(=O)OC2OC3(C)OOC24C1CCC(C)C4CC3)C,"[-0.386422, 0.578584, -0.365221, 0.082024, -0.209903, 0.605842, -0.499001, -0.337252, 0.296893, -0.359343, 0.474019, -0.448037, -0.202921, -0.148541, 0.104424, -0.059022, -0.147645, -0.157783, 0.051137, -0.359381, -0.081223, -0.143339, -0.264408, -0.396181, 0.102943, 0.119837, 0.06477, 0.1449, 0.140636, 0.149085, 0.077418, 0.083435, 0.089152, 0.080455, 0.07459, 0.046653, 0.107704, 0.108073, 0.103946, 0.079919, 0.083918, 0.089816, 0.112565, 0.108916, 0.136935, 0.135448, 0.131588]"
CCCCCCOc1nscc1C1=CCCN(C)C1,"[-0.328103, -0.072102, -0.126526, -0.123987, -0.171032, 0.071155, -0.279722, 0.377234, -0.45097, 0.188134, -0.209183, -0.075132, 0.031287, -0.131197, -0.140581, -0.025548, -0.173859, -0.231764, -0.056037, 0.09446, 0.095473, 0.097016, 0.064067, 0.061327, 0.067245, 0.062895, 0.069068, 0.064921, 0.078163, 0.085093, 0.055412, 0.075962, 0.1613, 0.107759, 0.086763, 0.083696, 0.068456, 0.043098, 0.099188, 0.073972, 0.100879, 0.074954, 0.056767]"
Cc1nc(N(C)C)sc1CN1CCOCC12CCC2,"[-0.374767, 0.240555, -0.478746, 0.263129, -0.082738, -0.212204, -0.221977, -0.078044, -0.113487, -0.025639, -0.226471, -0.07323, 0.043424, -0.287761, -0.016802, 0.18813, -0.227606, -0.12094, -0.215389, 0.120158, 0.110279, 0.124015, 0.111242, 0.096988, 0.108289, 0.095602, 0.108114, 0.119402, 0.060965, 0.084059, 0.055882, 0.075336, 0.071315, 0.05263, 0.051312, 0.079615, 0.084786, 0.086183, 0.074086, 0.074247, 0.087468, 0.088588]"
O=C1O[C@]2(C)[C@@]1([C@@H](O)C1CCCCC1)NC(=O)[C@@H]2CC=O,"[-0.448953, 0.531536, -0.320384, 0.277121, -0.417152, -0.016547, 0.173679, -0.52829, -0.04912, -0.169232, -0.114497, -0.127895, -0.123488, -0.154357, -0.434318, 0.553239, -0.543335, -0.173766, -0.230724, 0.390146, -0.441307, 0.142448, 0.134445, 0.142148, 0.06368, 0.371578, 0.053588, 0.071178, 0.076613, 0.0714, 0.071033, 0.069245, 0.066262, 0.068015, 0.069005, 0.080566, 0.06731, 0.333181, 0.121242, 0.127186, 0.12017, 0.047353]"
FC1(F)Oc2c(cccc2)N(Cc2ccccc2)C1=O,"[-0.224019, 0.614196, -0.210101, -0.316045, 0.187288, 0.055311, -0.155987, -0.102738, -0.090088, -0.180631, -0.102987, -0.061225, 0.071321, -0.150191, -0.089038, -0.105034, -0.084961, -0.14268, 0.313392, -0.456021, 0.114828, 0.11332, 0.11197, 0.140231, 0.097032, 0.113926, 0.108251, 0.104767, 0.106482, 0.106756, 0.112675]"
C=CC12CCN(CC1)[C@H]([C@H](O)c1ccnc3ccc(OC)cc13)C2,"[-0.352129, -0.070423, 0.148783, -0.193562, -0.026195, -0.244563, -0.023034, -0.201062, 0.055073, 0.163594, -0.538837, 0.02553, -0.192343, 0.108209, -0.387753, 0.183177, -0.130989, -0.212743, 0.265157, -0.211676, -0.134088, -0.268283, 0.011952, -0.231533, 0.130526, 0.1293, 0.08814, 0.078323, 0.077361, 0.065693, 0.067725, 0.065241, 0.070839, 0.080032, 0.079822, 0.053151, 0.058522, 0.376125, 0.111502, 0.079514, 0.118876, 0.123757, 0.096505, 0.110924, 0.096465, 0.129258, 0.083383, 0.086752]"
NC(CO)c1nsc2ccc(Br)cc12,"[-0.699907, 0.112025, 0.047366, -0.530804, 0.185251, -0.367049, 0.130098, 0.00501, -0.109075, -0.11832, 0.10844, -0.132273, -0.152, -0.007617, 0.286732, 0.288359, 0.060526, 0.052246, 0.079539, 0.369975, 0.134185, 0.129671, 0.127624]"
ClC1(Cl)C(C[S+](O)CC2C(Cl)(Cl)C2)C1,"[-0.088251, 0.237363, -0.103164, -0.063709, -0.263732, 0.724351, -0.498433, -0.278472, -0.066212, 0.236087, -0.099748, -0.100903, -0.315488, -0.309311, 0.128606, 0.142339, 0.180661, 0.460636, 0.15446, 0.179614, 0.125985, 0.165337, 0.135444, 0.145508, 0.171033]"
O=c1n2c(c3c4c(cccc14)ccc3)=[N+](C)CCC2,"[-0.46773, 0.49435, -0.161333, 0.300632, -0.076789, 0.040805, 0.062493, -0.07987, -0.08628, -0.029381, -0.108533, -0.073184, -0.092696, -0.058857, 0.010021, -0.243291, -0.040391, -0.182374, -0.022488, 0.123958, 0.128493, 0.126853, 0.126471, 0.129286, 0.123278, 0.136679, 0.133096, 0.128609, 0.108376, 0.100453, 0.107748, 0.125654, 0.117148, 0.098795]"
Cc1snnc1C(=O)N1CCc2ccccc2C1,"[-0.363199, 0.09179, 0.123307, -0.175852, -0.107623, -0.038455, 0.476164, -0.533099, -0.174118, -0.029088, -0.189962, 0.060721, -0.156287, -0.104513, -0.108087, -0.146219, 0.028404, -0.059701, 0.142452, 0.142852, 0.145192, 0.084596, 0.083379, 0.101766, 0.087515, 0.108689, 0.103804, 0.106027, 0.110951, 0.084071, 0.104524]"
OCC(O)C(O)Cc1cnc2cc3ccccc3cc2n1,"[-0.547403, 0.035058, 0.124843, -0.556181, 0.208147, -0.556276, -0.284962, 0.251924, 0.039608, -0.321542, 0.150225, -0.197723, 0.075552, -0.139709, -0.09753, -0.093157, -0.142288, 0.076276, -0.20034, 0.159515, -0.370546, 0.384313, 0.06024, 0.081206, 0.034837, 0.373711, 0.064191, 0.373677, 0.120048, 0.108692, 0.094657, 0.124108, 0.113149, 0.108044, 0.108006, 0.113581, 0.12405]"
NCC(O)c1nnc(C2C3C=CC(C3)C2C(=O)O)o1,"[-0.684433, -0.005595, 0.140433, -0.545726, 0.293644, -0.291318, -0.305616, 0.360301, -0.107758, 0.0115, -0.156691, -0.137052, 0.01307, -0.194603, -0.160838, 0.674206, -0.554484, -0.548165, -0.234441, 0.281484, 0.292351, 0.084194, 0.047056, 0.096115, 0.386705, 0.106886, 0.081982, 0.121807, 0.122904, 0.083429, 0.091432, 0.097712, 0.119083, 0.420426]"
COc1ccc(Br)c(C(=O)C(C)C)c1F,"[-0.130629, -0.188713, 0.148315, -0.193645, -0.129836, 0.071936, -0.101574, -0.167627, 0.449078, -0.43619, -0.002516, -0.346404, -0.358779, 0.171756, -0.117827, 0.100544, 0.100945, 0.115327, 0.130816, 0.13064, 0.086656, 0.11051, 0.114794, 0.112493, 0.117462, 0.10943, 0.103039]"
CN(Cc1cncnc1)C1CN(S(C)(=O)=O)C2CCCOC12,"[-0.233981, -0.187699, -0.077252, -0.002878, 0.092525, -0.376898, 0.246672, -0.375912, 0.090109, 0.038036, -0.054093, -0.338882, 1.199732, -0.534803, -0.581969, -0.585509, 0.081673, -0.184614, -0.161321, 0.057513, -0.289776, 0.102983, 0.107652, 0.108414, 0.080585, 0.083323, 0.086253, 0.092456, 0.081041, 0.094736, 0.054621, 0.083767, 0.077115, 0.18731, 0.179573, 0.178271, 0.046552, 0.087771, 0.092246, 0.079305, 0.091033, 0.074569, 0.049566, 0.060189]"
CN(C)CC(C)(C)Cn1cnc(-c2ccccc2)c1C1CC1,"[-0.23276, -0.113192, -0.227867, -0.087931, 0.184245, -0.389965, -0.3884, -0.087656, -0.010901, 0.08239, -0.451168, 0.057571, 0.063909, -0.13428, -0.101162, -0.117069, -0.099724, -0.131986, 0.027354, -0.04924, -0.220007, -0.233894, 0.075055, 0.099159, 0.097047, 0.095038, 0.09754, 0.076689, 0.067117, 0.068424, 0.111726, 0.105618, 0.115268, 0.108214, 0.108149, 0.114062, 0.074965, 0.081283, 0.110747, 0.102191, 0.101449, 0.100205, 0.102198, 0.106375, 0.083593, 0.115786, 0.113265, 0.112144, 0.118429]"
Nc1ncnc2c1Sc1nc(Cl)ccc1N2,"[-0.637934, 0.454907, -0.499767, 0.289507, -0.502146, 0.392725, -0.262895, -0.002513, 0.131868, -0.369726, 0.283568, -0.133436, -0.191247, -0.12554, 0.15879, -0.363089, 0.334947, 0.350006, 0.080934, 0.1468, 0.143033, 0.321207]"
CN1CCOCC1C(=O)OCC1=CCC2CC1C2(C)C,"[-0.232958, -0.176193, -0.070843, 0.036835, -0.288489, 0.016469, -0.060888, 0.584212, -0.53475, -0.264032, 0.024946, 0.038079, -0.165889, -0.137071, -0.029, -0.208563, -0.069749, 0.187082, -0.384264, -0.386448, 0.104756, 0.102526, 0.082498, 0.08255, 0.055277, 0.053645, 0.07727, 0.059678, 0.080881, 0.069139, 0.080533, 0.084108, 0.097931, 0.080434, 0.082271, 0.059215, 0.081662, 0.084009, 0.074553, 0.106463, 0.10579, 0.106904, 0.106563, 0.106847, 0.096014]"
CCn1nc(-c2ccccc2)c(Br)c1C(=O)O,"[-0.352288, 0.00138, 0.19258, -0.273274, 0.090765, 0.049743, -0.122702, -0.09222, -0.096717, -0.088928, -0.133137, -0.067886, -0.021185, -0.125392, 0.6313, -0.530281, -0.508802, 0.112343, 0.112769, 0.125848, 0.094342, 0.094665, 0.110218, 0.105847, 0.10592, 0.10758, 0.104807, 0.372706]"
C[C@H]1CCc2sc(C(=O)N=Nc3c(O)[nH]c4ccccc34)cc2C1,"[-0.363723, 0.078923, -0.151518, -0.152188, 0.007464, 0.031554, -0.138893, 0.500926, -0.49697, -0.245294, -0.096893, -0.088118, 0.422984, -0.455928, -0.39583, 0.175459, -0.197552, -0.100241, -0.118224, -0.113368, -0.033658, -0.143692, 0.037812, -0.184174, 0.102461, 0.102461, 0.100956, 0.050264, 0.079247, 0.078484, 0.093375, 0.090652, 0.427052, 0.350824, 0.122858, 0.10123, 0.105076, 0.099263, 0.140063, 0.087083, 0.089794]"
S=C(N)C1(OC(=O)C)c2ncc(C)cc2CCC1,"[-0.465489, 0.312503, -0.558328, 0.194649, -0.333887, 0.685857, -0.530537, -0.500667, 0.104918, -0.342201, 0.019159, 0.123411, -0.372055, -0.173194, 0.056379, -0.163617, -0.10662, -0.221348, 0.327959, 0.344381, 0.162419, 0.15283, 0.154276, 0.089729, 0.121311, 0.125228, 0.120617, 0.122226, 0.090062, 0.088836, 0.084273, 0.080295, 0.097244, 0.109381]"
Cc1cc(N2CCNC(=O)CC2C)n2nc(C(F)(F)F)nc2n1,"[-0.408529, 0.390111, -0.364355, 0.304071, -0.199363, -0.06607, -0.003326, -0.427097, 0.573129, -0.587377, -0.332092, 0.198416, -0.393989, 0.023879, -0.290897, 0.12229, 0.741609, -0.237694, -0.2345, -0.235289, -0.470525, 0.439269, -0.468731, 0.137089, 0.142483, 0.138241, 0.149017, 0.095014, 0.08313, 0.103675, 0.071601, 0.317495, 0.131081, 0.126486, 0.060611, 0.124884, 0.130874, 0.11538]"
CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CC)c1O,"[-0.32831, -0.108188, -0.026141, -0.18132, 0.026988, -0.116766, 0.181593, -0.231622, -0.131848, -0.246626, 0.57453, -0.554193, -0.400811, -0.02382, 0.098119, -0.178443, -0.137735, -0.037062, -0.243318, 0.018213, -0.354264, 0.249676, -0.479856, 0.112145, 0.100874, 0.107096, 0.095945, 0.072426, 0.129, 0.105994, 0.085275, 0.098296, 0.297975, 0.065269, 0.089681, 0.049064, 0.085239, 0.070906, 0.072375, 0.066577, 0.051747, 0.068166, 0.040716, 0.061631, 0.099832, 0.102577, 0.106792, 0.395604]"
O=c1n(C)ncc(/C=C/C(=O)c2ccccc2)c1-c1ccccc1,"[-0.541541, 0.407519, 0.112217, -0.249089, -0.228049, -0.03324, 0.061309, -0.047888, -0.221139, 0.449663, -0.466765, -0.041945, -0.108872, -0.097348, -0.077005, -0.09846, -0.093745, -0.095393, 0.077841, -0.128587, -0.093496, -0.090927, -0.095002, -0.119514, 0.133061, 0.123499, 0.124354, 0.10482, 0.119104, 0.129286, 0.105072, 0.110261, 0.108043, 0.111341, 0.112131, 0.108857, 0.106567, 0.105381, 0.105467, 0.112216]"
Cc1cc(C(OCC(=O)O)c2ccccc2)c(C)n1C,"[-0.384555, 0.153037, -0.346684, -0.126925, 0.14984, -0.268058, -0.086787, 0.679691, -0.574848, -0.532919, 0.054243, -0.144821, -0.100792, -0.116208, -0.100688, -0.13495, 0.134166, -0.38966, -0.017138, -0.216073, 0.113758, 0.114997, 0.135072, 0.133811, 0.054023, 0.093225, 0.092999, 0.425607, 0.104549, 0.100758, 0.099684, 0.100383, 0.104045, 0.116448, 0.11282, 0.128802, 0.117252, 0.103187, 0.118708]"
C[C@@H]1CN(C)[C@H](C)CC1=NOC(=O)c1ccc(Cl)c(Cl)c1,"[-0.353921, -0.015582, -0.054786, -0.218429, -0.22037, 0.171631, -0.383155, -0.276794, 0.240061, -0.218379, -0.19048, 0.560318, -0.500508, -0.047196, -0.083222, -0.133285, 0.102473, -0.09394, 0.095145, -0.094151, -0.133586, 0.107588, 0.112023, 0.111758, 0.082724, 0.060864, 0.082449, 0.07631, 0.099447, 0.101069, 0.044731, 0.110446, 0.116788, 0.114611, 0.124609, 0.104374, 0.120882, 0.135652, 0.141834]"
CCCC[C@@H]1CC[C@@H]2CCCC[C@]23CC[C@@H](CO)N13,"[-0.329921, -0.072849, -0.120385, -0.196421, 0.128873, -0.175102, -0.15151, -0.023912, -0.152746, -0.123554, -0.116803, -0.198924, 0.193379, -0.20013, -0.175625, 0.096236, 0.079509, -0.564328, -0.324665, 0.097264, 0.096364, 0.093357, 0.062293, 0.062477, 0.065343, 0.067378, 0.074056, 0.070869, 0.032734, 0.074767, 0.073591, 0.070459, 0.074479, 0.051851, 0.069146, 0.073015, 0.061541, 0.065439, 0.064268, 0.066812, 0.073018, 0.073564, 0.07465, 0.077737, 0.077758, 0.076139, 0.061711, 0.033631, 0.043858, 0.369309]"
NCC(C(=O)O)c1cc2ccc(Br)cc2o1,"[-0.689548, 0.065393, -0.227991, 0.681347, -0.550901, -0.541496, 0.236931, -0.301131, 0.011064, -0.104072, -0.169918, 0.122625, -0.143336, -0.247191, 0.221393, -0.210576, 0.283014, 0.294011, 0.08214, 0.070313, 0.129706, 0.424036, 0.164544, 0.121893, 0.123734, 0.154017]"
Nc1nn(-c2ccccc2Br)c2c1OCO2,"[-0.649328, 0.299255, -0.424579, 0.058221, 0.128859, -0.167777, -0.079885, -0.099821, -0.128801, 0.042017, -0.116082, 0.171129, -0.085124, -0.228752, 0.229997, -0.254466, 0.333033, 0.329863, 0.125667, 0.111875, 0.112552, 0.123469, 0.08471, 0.083969]"
CC1CN(Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)CC(C)(C)O1,"[-0.396893, 0.23005, -0.113832, -0.169717, 0.037427, 0.020776, -0.222436, 0.176601, -0.073248, -0.224751, -0.22058, -0.082516, -0.238545, 0.7949, -0.258499, -0.259066, -0.23971, 0.449085, -0.53021, -0.127713, 0.366224, -0.430338, -0.422325, -0.350073, 0.116715, 0.117874, 0.11563, 0.034258, 0.061876, 0.092746, 0.093337, 0.095262, 0.097006, 0.117462, 0.111087, 0.117104, 0.112519, 0.141042, 0.085351, 0.064967, 0.124537, 0.122576, 0.105817, 0.122292, 0.117612, 0.118317]"
CCC(c1ccncc1)N(C)S(=O)(=O)c1cccc2nonc12,"[-0.330046, -0.111176, 0.082201, 0.095441, -0.181943, 0.10043, -0.360381, 0.099318, -0.200688, -0.279967, -0.206711, 1.107201, -0.534651, -0.569976, -0.153087, -0.033445, -0.060243, -0.09776, 0.135324, -0.212829, 0.102647, -0.19593, 0.1134, 0.099462, 0.111983, 0.103879, 0.089589, 0.085567, 0.064337, 0.113068, 0.084587, 0.080993, 0.123549, 0.099032, 0.11549, 0.11476, 0.138548, 0.129117, 0.138911]"
Cn1c(=O)c2c(-c3ccc(Cl)cc3)n(C(C)(C)C)cc2n(C)c1=O,"[-0.19967, -0.193397, 0.517727, -0.534952, -0.283097, 0.118234, 0.040423, -0.091324, -0.159059, 0.158628, -0.143048, -0.15852, -0.092722, -0.038974, 0.351122, -0.410967, -0.410855, -0.412311, -0.222426, 0.103525, -0.116623, -0.202494, 0.561209, -0.584216, 0.108998, 0.1122, 0.119745, 0.115817, 0.131576, 0.13178, 0.11641, 0.122434, 0.126002, 0.111884, 0.123155, 0.133249, 0.123101, 0.123118, 0.127109, 0.111994, 0.124009, 0.106233, 0.107059, 0.127915]"
Cc1ccc(C)c(C(C)(NCC(F)(F)F)C(N)=O)c1,"[-0.368963, 0.154566, -0.159158, -0.153562, 0.128378, -0.372106, -0.026868, 0.147659, -0.393223, -0.404126, -0.207466, 0.768454, -0.245292, -0.257051, -0.273669, 0.553223, -0.696344, -0.552411, -0.208177, 0.115154, 0.117446, 0.115069, 0.105752, 0.106694, 0.113067, 0.116711, 0.10554, 0.119131, 0.124702, 0.131418, 0.26289, 0.118548, 0.12074, 0.357127, 0.338017, 0.09813]"
OCC1N(c2ccccc2)CCN1c1ccccc1,"[-0.542174, 0.036236, 0.140167, -0.21389, 0.191778, -0.216528, -0.072894, -0.153973, -0.074868, -0.215611, -0.039135, -0.043015, -0.252293, 0.177782, -0.179824, -0.080154, -0.118937, -0.085783, -0.185185, 0.351275, 0.057348, 0.082672, 0.061972, 0.105697, 0.100538, 0.100596, 0.102828, 0.114668, 0.075363, 0.073338, 0.097367, 0.068008, 0.106061, 0.104276, 0.103879, 0.10514, 0.117272]"
COC(=O)Oc1ccc(C2NC(=O)c3ccccc3N2)cc1OC,"[-0.118094, -0.27413, 0.756833, -0.566363, -0.301038, 0.155799, -0.168102, -0.148566, 0.033948, 0.273601, -0.480301, 0.550151, -0.581631, -0.165809, -0.071036, -0.146018, -0.055306, -0.212819, 0.242171, -0.44395, -0.261933, 0.177497, -0.188362, -0.129368, 0.11549, 0.106968, 0.106897, 0.142538, 0.116707, 0.031318, 0.318754, 0.113762, 0.109081, 0.102763, 0.124249, 0.287134, 0.128806, 0.104043, 0.100405, 0.113912]"
Nc1cnccc1S(=O)Cc1sccc1Br,"[-0.636339, 0.273646, -0.026002, -0.310985, 0.030843, -0.146258, -0.146078, 0.563175, -0.589, -0.277956, -0.009699, 0.098849, -0.167114, -0.153265, 0.036072, -0.091496, 0.326502, 0.332784, 0.09906, 0.087282, 0.117178, 0.15221, 0.133833, 0.161888, 0.140871]"
[O-][N+](=O)c1nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cnc2c(N)c1,"[-0.361625, 0.570508, -0.371671, 0.231598, -0.44944, 0.265443, -0.149242, 0.224227, -0.34241, 0.128598, 0.055645, -0.536424, 0.13492, -0.568602, 0.113821, -0.537874, 0.152288, -0.40463, -0.02093, 0.325251, -0.613531, -0.357468, 0.077912, 0.065187, 0.061401, 0.071897, 0.380208, 0.045323, 0.387111, 0.077339, 0.382085, 0.115214, 0.341481, 0.345003, 0.161386]"
COc1cc(C)cc(C)c1-c1c(C(=O)O)n[nH]c1C,"[-0.128304, -0.20378, 0.230781, -0.328252, 0.194814, -0.371727, -0.274256, 0.146007, -0.36801, -0.101941, -0.078785, -0.023662, 0.663419, -0.550822, -0.540546, -0.287435, -0.155815, 0.191676, -0.387035, 0.107451, 0.096237, 0.094343, 0.119491, 0.117357, 0.117875, 0.116565, 0.108972, 0.108878, 0.117624, 0.121531, 0.418979, 0.327892, 0.134521, 0.133078, 0.132881]"
C1=[N+](Cc2cnc(-c3ccc4ccccc4c3)nc2)CCC1,"[0.184023, 0.10071, -0.087439, -0.062663, 0.104108, -0.366416, 0.375972, -0.014743, -0.110146, -0.13525, 0.073955, -0.144915, -0.080351, -0.096216, -0.135407, 0.065927, -0.130931, -0.367542, 0.092061, -0.055041, -0.136256, -0.186267, 0.146628, 0.12756, 0.123229, 0.102271, 0.102041, 0.118339, 0.11422, 0.110772, 0.111294, 0.115393, 0.105747, 0.106458, 0.111666, 0.116804, 0.108102, 0.107319, 0.142551, 0.142433]"
Cn1nnc2c1CCN(Cc1ccccc1)C2COCC1CC1,"[-0.245795, 0.138861, -0.192828, -0.281358, 0.03272, 0.062212, -0.196044, -0.032729, -0.218851, -0.077524, 0.086918, -0.15534, -0.098321, -0.111861, -0.098329, -0.135179, 0.042151, 0.014886, -0.273366, 0.048469, -0.025096, -0.240992, -0.245111, 0.137895, 0.119534, 0.125622, 0.092678, 0.106131, 0.0771, 0.06862, 0.053835, 0.082965, 0.104784, 0.10238, 0.102161, 0.103951, 0.104065, 0.07734, 0.065628, 0.062543, 0.040526, 0.057328, 0.087424, 0.105871, 0.102811, 0.113514, 0.107804]"
Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CS2,"[-0.494874, 0.199278, -0.279868, 0.021175, 0.022843, -0.2404, 0.203269, -0.476711, -0.074455, 0.035076, -0.142755, -0.105308, -0.106282, -0.152521, 0.025444, -0.026232, -0.453697, 0.141878, -0.196554, -0.127739, 0.409821, 0.133439, 0.132878, 0.393833, 0.08534, 0.101791, 0.102929, 0.100776, 0.105043, 0.059144, 0.084804, 0.252268, 0.034458, 0.107565, 0.124344]"
O=c1[nH]c2cccc(CP(=O)(O)O)c2[nH]c1=O,"[-0.550439, 0.444601, -0.354459, 0.151956, -0.191617, -0.090062, -0.170133, 0.078044, -0.460832, 1.407888, -0.837865, -0.700682, -0.702276, 0.085303, -0.347805, 0.450691, -0.546665, 0.35593, 0.141755, 0.122493, 0.114465, 0.167411, 0.167016, 0.463556, 0.463372, 0.338353]"
CC(O)(CNc1ncccc1F)CN1CCOCC1,"[-0.440987, 0.343324, -0.558091, -0.08616, -0.373878, 0.261899, -0.413678, 0.090996, -0.172038, -0.167772, 0.150904, -0.133785, -0.111457, -0.190008, -0.064991, 0.047378, -0.31312, 0.045545, -0.080951, 0.121537, 0.122513, 0.114624, 0.364134, 0.091836, 0.072458, 0.280859, 0.084425, 0.120341, 0.145011, 0.060421, 0.080394, 0.064008, 0.069016, 0.069856, 0.044794, 0.062973, 0.046388, 0.087839, 0.063442]"
s1sc(N(C)C)nc1=NCC(OCC)OCC,"[-0.137215, -0.075116, 0.300445, -0.003286, -0.214291, -0.226415, -0.464388, 0.362063, -0.402628, -0.045801, 0.328275, -0.342175, 0.120652, -0.358886, -0.342353, 0.114614, -0.361491, 0.111392, 0.129434, 0.112005, 0.132316, 0.11558, 0.11477, 0.087201, 0.083632, 0.022908, 0.045026, 0.04326, 0.11197, 0.106463, 0.113198, 0.037614, 0.047161, 0.108478, 0.110947, 0.114644]"
CC(C)N1C(=O)C2C3CC4C(OC1(C1CCCC1)C24)C3O,"[-0.393888, 0.245156, -0.398677, -0.303782, 0.504592, -0.547829, -0.141673, -0.06271, -0.195174, -0.056381, 0.106569, -0.356642, 0.315034, -0.063788, -0.146594, -0.111857, -0.117808, -0.143217, -0.129085, 0.164634, -0.540824, 0.112537, 0.124243, 0.107718, 0.04641, 0.128114, 0.123359, 0.113343, 0.107062, 0.084928, 0.089086, 0.094919, 0.076475, 0.063122, 0.071899, 0.071034, 0.074264, 0.063394, 0.062517, 0.064671, 0.064086, 0.072731, 0.078202, 0.100012, 0.055014, 0.324805]"
CN(C)c1cccc(F)c1C(CC(=O)O)C1CC1,"[-0.214574, -0.137928, -0.220856, 0.150315, -0.203939, -0.059833, -0.248509, 0.255891, -0.150481, -0.12221, 0.025146, -0.318058, 0.712912, -0.571369, -0.560968, -0.039395, -0.236586, -0.238798, 0.103824, 0.078252, 0.102715, 0.100876, 0.103361, 0.077476, 0.111824, 0.106964, 0.137876, 0.063469, 0.118572, 0.129765, 0.42023, 0.078692, 0.107679, 0.114371, 0.107589, 0.115704]"
COCCS(=O)(=O)N1CCCc2c(F)ccc(C)c21,"[-0.133448, -0.250006, 0.087748, -0.349174, 1.153955, -0.56257, -0.574235, -0.31424, -0.014079, -0.150092, -0.137616, -0.086754, 0.241047, -0.156392, -0.237841, -0.12928, 0.067953, -0.363814, 0.085404, 0.081751, 0.102625, 0.08199, 0.063067, 0.061879, 0.151991, 0.140707, 0.089224, 0.091663, 0.079962, 0.089638, 0.091391, 0.089786, 0.139474, 0.115787, 0.121577, 0.114724, 0.116198]"
NC1=NS(=O)(=O)N(CCc2ccccc2)C(=O)C1,"[-0.63084, 0.575713, -0.636817, 1.262382, -0.543909, -0.573375, -0.348091, 0.010107, -0.202329, 0.111398, -0.154683, -0.096965, -0.115316, -0.093901, -0.155323, 0.571164, -0.530043, -0.396887, 0.362949, 0.358852, 0.083833, 0.091719, 0.09508, 0.095288, 0.10762, 0.102523, 0.103109, 0.102544, 0.108798, 0.158403, 0.176998]"
COC(=O)C1=C(C)N=C(C(=O)C(C)OC(=O)c2cccn2C)C1C,"[-0.129657, -0.247066, 0.578822, -0.528417, -0.221184, 0.308205, -0.397743, -0.378341, 0.159985, 0.367492, -0.398545, 0.140802, -0.395645, -0.290381, 0.549325, -0.535662, -0.073549, -0.172955, -0.208523, -0.06476, 0.079075, -0.228382, -0.001682, -0.345124, 0.101765, 0.101964, 0.10971, 0.131334, 0.13731, 0.139541, 0.086205, 0.137365, 0.127972, 0.131746, 0.137289, 0.132151, 0.124353, 0.118586, 0.122965, 0.118821, 0.117055, 0.125864, 0.113914, 0.117999]"
Cc1nc(Nc2ncnc(N3CCCCC3C)c2N)sc1C,"[-0.373621, 0.203938, -0.50066, 0.313798, -0.368933, 0.287325, -0.354223, 0.254185, -0.462295, 0.284143, -0.144572, -0.013098, -0.151066, -0.114593, -0.179104, 0.17371, -0.387521, -0.023906, -0.620567, -0.061586, -0.083106, -0.327835, 0.121649, 0.114625, 0.113858, 0.328409, 0.08511, 0.058754, 0.077634, 0.081603, 0.071562, 0.067277, 0.065651, 0.074588, 0.08534, 0.047508, 0.110302, 0.113425, 0.110415, 0.289067, 0.293333, 0.110513, 0.117757, 0.111207]"
COC1(C(C)(C)O)C(=O)N(C)c2c(O)cccc21,"[-0.128508, -0.240231, 0.060607, 0.371351, -0.440622, -0.413444, -0.583128, 0.429447, -0.514106, -0.080245, -0.197184, 0.027801, 0.240545, -0.487988, -0.240206, -0.098905, -0.134743, -0.053619, 0.106215, 0.085503, 0.084593, 0.124134, 0.124521, 0.126075, 0.123911, 0.114396, 0.12532, 0.386485, 0.115325, 0.108862, 0.110436, 0.406992, 0.127488, 0.107021, 0.105898]"
S=C(NN=CCn1c(=O)[nH]c(=O)c([N+]([O-])=O)c1)N,"[-0.546898, 0.467152, -0.26048, -0.214644, 0.091362, -0.069856, -0.096117, 0.636762, -0.547977, -0.482571, 0.556299, -0.50184, -0.178186, 0.609135, -0.425887, -0.3646, 0.090257, -0.635249, 0.302927, 0.104514, 0.126149, 0.11704, 0.368054, 0.140536, 0.348458, 0.365659]"
Brc1ccc(C2NCCc3occc32)cc1,"[-0.154258, 0.11241, -0.14293, -0.129362, 0.06249, 0.113207, -0.441659, 0.027625, -0.219868, 0.185868, -0.170792, 0.008314, -0.248356, -0.089746, -0.109701, -0.140489, 0.123566, 0.109583, 0.040584, 0.252338, 0.072452, 0.040236, 0.097108, 0.109023, 0.114267, 0.144869, 0.107741, 0.12548]"
S1C(NC23C4CC(C2)CC(C3)C4)=NC(=O)C12CCCC2,"[-0.129814, 0.399189, -0.366144, 0.252703, -0.035683, -0.193092, 0.042971, -0.256347, -0.192423, 0.043364, -0.254722, -0.193343, -0.593505, 0.541898, -0.527565, 0.050648, -0.168462, -0.113417, -0.111838, -0.167489, 0.311102, 0.070487, 0.080907, 0.079689, 0.059131, 0.096486, 0.08521, 0.080202, 0.076949, 0.057465, 0.096497, 0.083462, 0.080984, 0.078633, 0.094685, 0.08592, 0.064936, 0.072384, 0.065052, 0.071533, 0.095663, 0.085694]"
O=C1OC2C3C(O)(C)CCC(O)C3(C)CCC2C1C,"[-0.524247, 0.595404, -0.315969, 0.145789, -0.18174, 0.378968, -0.606544, -0.434021, -0.194645, -0.208496, 0.204655, -0.569273, 0.119846, -0.380175, -0.175294, -0.146921, -0.062441, -0.094438, -0.334497, 0.050572, 0.07585, 0.361285, 0.12303, 0.12466, 0.115849, 0.089209, 0.090156, 0.086854, 0.084356, 0.023084, 0.377392, 0.106336, 0.104788, 0.117382, 0.073724, 0.086472, 0.083653, 0.078899, 0.076452, 0.103997, 0.111776, 0.120048, 0.118214]"
Cc1ccc2nc(-c3ccccc3)c(C(=O)O)c(NCCO)c2c1,"[-0.373858, 0.15912, -0.139435, -0.151519, 0.212717, -0.448296, 0.236105, 0.025456, -0.118852, -0.094755, -0.105431, -0.09711, -0.123323, -0.290854, 0.678092, -0.54843, -0.539548, 0.233676, -0.337374, -0.032343, 0.088077, -0.563078, -0.066115, -0.200019, 0.119857, 0.120304, 0.117505, 0.114547, 0.119582, 0.110886, 0.104197, 0.103749, 0.103556, 0.111954, 0.417563, 0.274597, 0.074689, 0.094082, 0.073648, 0.05996, 0.374556, 0.101867]"
FC(F)(F)C1(C(=O)NC)OCCC/C(=C/CCO)C1,"[-0.241136, 0.703335, -0.240841, -0.232007, 0.008111, 0.477662, -0.53763, -0.339031, -0.155551, -0.285065, 0.076279, -0.163335, -0.160702, 0.084312, -0.171472, -0.148167, 0.126152, -0.563182, -0.23516, 0.292078, 0.098679, 0.095329, 0.116378, 0.072698, 0.053553, 0.084118, 0.077158, 0.07886, 0.084731, 0.094918, 0.090789, 0.083425, 0.03229, 0.046975, 0.370947, 0.108365, 0.116138]"
Cc1c(N)c2c(c(C)c1Cl)N(C)C(=O)C(C)CO2,"[-0.3487, -0.01168, 0.154172, -0.631433, 0.048707, 0.025886, -0.00128, -0.356159, 0.034763, -0.112225, -0.148574, -0.20299, 0.490845, -0.538975, -0.085382, -0.341343, 0.043171, -0.260501, 0.119018, 0.117676, 0.121349, 0.313187, 0.309349, 0.116698, 0.122826, 0.116822, 0.108793, 0.103147, 0.123091, 0.085134, 0.111434, 0.116757, 0.110456, 0.086961, 0.059001]"
OCc1c(Cl)cccc1-n1ncc2ccccc12,"[-0.522266, 0.086513, -0.078773, 0.113137, -0.112847, -0.159235, -0.052334, -0.162274, 0.129225, 0.062606, -0.27799, -0.045631, -0.022341, -0.110933, -0.125647, -0.08129, -0.17585, 0.096789, 0.355596, 0.048705, 0.076187, 0.132156, 0.115537, 0.127472, 0.130445, 0.116067, 0.106573, 0.109638, 0.120766]"
Br[C@@H]1[C@]2(C)[C@@H](CC(=O)CC2)CC[C@@H]1O,"[-0.191991, -0.039189, 0.126271, -0.392251, -0.006632, -0.298034, 0.523851, -0.511329, -0.251451, -0.158669, -0.150522, -0.210024, 0.225729, -0.571143, 0.09908, 0.119529, 0.117213, 0.110423, 0.057486, 0.11786, 0.126776, 0.114128, 0.110664, 0.076368, 0.094203, 0.083223, 0.075183, 0.081907, 0.092846, 0.062689, 0.365806]"
CS(=O)(=O)n1nccc1C=Cc1cccs1,"[-0.530541, 1.226399, -0.535487, -0.556127, -0.113696, -0.288427, 0.024863, -0.27798, 0.177175, -0.183993, -0.094383, 0.021888, -0.167694, -0.120691, -0.182181, 0.06625, 0.198195, 0.203709, 0.189245, 0.125774, 0.157321, 0.123936, 0.121352, 0.134519, 0.128395, 0.152178]"
CC(C)(C)OC(=O)NCc1cnc(C(=O)O)c(N)c1,"[-0.425825, 0.454198, -0.434933, -0.440321, -0.378836, 0.72715, -0.585884, -0.480155, 0.001072, 0.063978, -0.008738, -0.308235, -0.04777, 0.641079, -0.540316, -0.557321, 0.279046, -0.636976, -0.225024, 0.122779, 0.121425, 0.122539, 0.12551, 0.122529, 0.123649, 0.122513, 0.124904, 0.126003, 0.311977, 0.085327, 0.093332, 0.088728, 0.426388, 0.320201, 0.333842, 0.132164]"
Clc1ccc(-c2c(N3CCOCC3)cn(C)c2)cc1,"[-0.152346, 0.151197, -0.161718, -0.121886, 0.096465, -0.116025, 0.059736, -0.200052, -0.068977, 0.039053, -0.295197, 0.037192, -0.07042, -0.212534, 0.088298, -0.219909, -0.164346, -0.117945, -0.160613, 0.128913, 0.111145, 0.055777, 0.083997, 0.073064, 0.047788, 0.049271, 0.071909, 0.056432, 0.080643, 0.127915, 0.11191, 0.106144, 0.12285, 0.123495, 0.109856, 0.12892]"
COc1c(C#N)ccc2[nH]nc(I)c12,"[-0.125242, -0.230511, 0.243261, -0.084179, 0.294892, -0.452198, -0.081167, -0.193292, 0.196526, -0.142424, -0.248424, 0.09913, -0.020361, -0.152937, 0.090988, 0.113263, 0.097853, 0.131066, 0.141147, 0.322606]"
CCn1c(SCC2CCOCO2)nnc1N1CCOCC1,"[-0.351781, 0.039892, -0.111161, 0.175895, -0.074538, -0.213845, 0.208583, -0.256063, 0.089661, -0.339238, 0.226304, -0.328067, -0.288859, -0.326118, 0.31952, -0.236813, -0.065442, 0.041442, -0.290949, 0.038526, -0.063628, 0.110405, 0.103736, 0.1257, 0.084982, 0.081991, 0.115981, 0.134586, 0.044924, 0.098954, 0.102594, 0.06816, 0.046146, 0.035786, 0.067478, 0.072539, 0.094091, 0.080269, 0.051469, 0.080333, 0.051961, 0.073146, 0.081447]"
O=C(OC)C1(Cc2ccccc2)Cc2c(cccc2)C1,"[-0.541949, 0.573426, -0.249308, -0.129265, 0.040246, -0.216626, 0.114812, -0.161061, -0.099648, -0.119992, -0.099094, -0.151048, -0.217967, 0.05734, 0.064401, -0.153248, -0.117173, -0.113428, -0.154526, -0.21734, 0.105948, 0.116886, 0.104379, 0.099979, 0.097599, 0.111297, 0.105745, 0.107815, 0.106072, 0.097171, 0.104738, 0.101378, 0.114073, 0.105062, 0.104207, 0.114872, 0.098786, 0.09544]"
O=C(O)/C(O)=C/C(=O)C1C=CSC1Cc1ccccc1,"[-0.512237, 0.603473, -0.518683, 0.261567, -0.427104, -0.388103, 0.481882, -0.488299, -0.09946, -0.152799, -0.134852, -0.087657, 0.035852, -0.209764, 0.10784, -0.150995, -0.091985, -0.111806, -0.094422, -0.155539, 0.429384, 0.390767, 0.136817, 0.102289, 0.123649, 0.152414, 0.076166, 0.101263, 0.099887, 0.09883, 0.104131, 0.104208, 0.103202, 0.110087]"
CC(=O)c1cc(Br)c(N2CCCC(N)C2)o1,"[-0.449067, 0.457593, -0.522269, 0.030009, -0.186943, -0.114514, -0.065832, 0.291498, -0.143108, -0.023227, -0.134635, -0.196732, 0.195465, -0.714279, -0.066187, -0.189246, 0.138981, 0.139765, 0.140392, 0.165179, 0.068991, 0.089351, 0.083258, 0.07986, 0.07801, 0.076535, 0.050739, 0.284594, 0.289851, 0.075375, 0.070594]"
O=C(Cn1ccccc1=O)NS(=O)(=O)N1CCCc2ccccc21,"[-0.525735, 0.606605, -0.178622, -0.048196, 0.035993, -0.207989, 0.003379, -0.268474, 0.473712, -0.562844, -0.591697, 1.253627, -0.529765, -0.535705, -0.321619, -0.010865, -0.153895, -0.160881, 0.041013, -0.132223, -0.105324, -0.092807, -0.17445, 0.125702, 0.135573, 0.135749, 0.119071, 0.130081, 0.116327, 0.143083, 0.310257, 0.091164, 0.097231, 0.069528, 0.092278, 0.088791, 0.082844, 0.107942, 0.10473, 0.108122, 0.128289]"
Cc1cc(NC(=O)Cn2c(=O)cc(C)n3c(C)nnc23)[nH]n1,"[-0.3765, 0.261468, -0.4148, 0.33102, -0.433542, 0.557972, -0.498323, -0.155598, -0.161092, 0.533064, -0.536269, -0.388339, 0.332346, -0.406863, -0.155525, 0.319966, -0.417356, -0.30322, -0.362967, 0.353469, -0.206796, -0.361358, 0.125499, 0.128765, 0.122499, 0.16533, 0.325161, 0.130058, 0.130006, 0.168401, 0.149043, 0.146301, 0.147552, 0.139501, 0.138062, 0.157034, 0.316031]"
Cc1ccc2[nH]c(COC3CNCC3F)nc2c1,"[-0.369178, 0.145459, -0.172097, -0.184715, 0.127993, -0.353122, 0.344193, -0.015798, -0.303768, 0.099562, -0.062835, -0.418638, -0.082951, 0.189836, -0.230141, -0.517463, 0.153236, -0.234833, 0.114223, 0.112638, 0.115368, 0.10547, 0.119339, 0.335129, 0.089211, 0.08662, 0.059638, 0.081267, 0.076372, 0.24162, 0.098552, 0.073822, 0.052199, 0.12379]"
Cc1csc(C2CCCCN2C(=O)C2Oc3ccccc3C2C)n1,"[-0.389005, 0.277063, -0.311615, 0.045388, 0.146688, 0.079394, -0.163628, -0.108772, -0.152859, -0.021514, -0.186432, 0.44911, -0.551712, 0.070869, -0.260602, 0.216613, -0.217694, -0.087939, -0.141347, -0.120098, -0.042401, 0.006712, -0.351407, -0.395803, 0.128294, 0.128363, 0.127904, 0.169704, 0.096577, 0.083294, 0.084795, 0.067288, 0.075152, 0.09065, 0.078636, 0.075283, 0.059501, 0.084863, 0.129213, 0.104469, 0.101338, 0.109317, 0.084967, 0.10846, 0.112417, 0.110509]"
O=C1N(C)c2c(nccc2C)N(C2CC2)c2ncccc21,"[-0.535533, 0.488781, -0.130233, -0.207842, -0.019665, 0.2625, -0.374432, 0.094922, -0.22549, 0.142058, -0.372187, -0.245119, 0.106632, -0.253726, -0.247455, 0.323442, -0.374228, 0.118507, -0.174104, -0.02431, -0.175464, 0.116972, 0.104696, 0.120055, 0.089752, 0.124761, 0.130752, 0.126235, 0.12748, 0.06377, 0.120453, 0.122455, 0.121903, 0.116763, 0.088645, 0.124454, 0.123802]"
O=C(N)c1cc2nc(C3=CC(C)(C)N(O)C(C)(C)C3)[nH]c2cc1,"[-0.585149, 0.606888, -0.711755, -0.069379, -0.162289, 0.14249, -0.472563, 0.330021, 0.009438, -0.186463, 0.288369, -0.412741, -0.398913, -0.113958, -0.433013, 0.277794, -0.410012, -0.407543, -0.221291, -0.359942, 0.153392, -0.185695, -0.125981, 0.335444, 0.355851, 0.13291, 0.113396, 0.117583, 0.112187, 0.118853, 0.115619, 0.115175, 0.115537, 0.363691, 0.108298, 0.121885, 0.111202, 0.103128, 0.120552, 0.119611, 0.102436, 0.104644, 0.325122, 0.126483, 0.108687]"
O=C(O)c1ccc(N(CCCl)CCCl)cc1,"[-0.610576, 0.643733, -0.558877, -0.132807, -0.060874, -0.220496, 0.212754, -0.1396, -0.047953, -0.057913, -0.186567, -0.051658, -0.054329, -0.208827, -0.208673, -0.07242, 0.430558, 0.11385, 0.119022, 0.097875, 0.106548, 0.112518, 0.124962, 0.079746, 0.100863, 0.11038, 0.119657, 0.123659, 0.115445]"
O=C(Nc1c(N2CCCC2)c2ccccc2oc1=O)c1ccco1,"[-0.537333, 0.489273, -0.395036, -0.114857, 0.156075, -0.068595, -0.024749, -0.140588, -0.143806, -0.026683, -0.103458, -0.103487, -0.134739, -0.057866, -0.210916, 0.261035, -0.267849, 0.518538, -0.536886, 0.058723, -0.162915, -0.200277, 0.055217, -0.141715, 0.295588, 0.081698, 0.074951, 0.090381, 0.077185, 0.084792, 0.088686, 0.085739, 0.067235, 0.106813, 0.110918, 0.105646, 0.139731, 0.154922, 0.148808, 0.119802]"
CCC(N)c1ccn(-c2cccc(Br)c2)n1,"[-0.32172, -0.143793, 0.161635, -0.714103, 0.1609, -0.273753, -0.071575, 0.136866, 0.174093, -0.192226, -0.049766, -0.162053, 0.136192, -0.127903, -0.217623, -0.342732, 0.099619, 0.100365, 0.099939, 0.071393, 0.072199, 0.062624, 0.285696, 0.27853, 0.149391, 0.130992, 0.124852, 0.113031, 0.123611, 0.13532]"
O=C(O)C1CCCCCC1n1ccc(C(F)(F)F)n1,"[-0.550636, 0.670144, -0.54334, -0.170706, -0.131177, -0.119861, -0.126768, -0.110897, -0.187663, 0.08557, 0.152809, -0.060878, -0.229029, -0.052275, 0.765143, -0.255934, -0.245753, -0.255707, -0.311698, 0.421727, 0.110812, 0.086458, 0.078604, 0.076085, 0.07153, 0.069327, 0.068936, 0.06775, 0.075889, 0.089384, 0.086888, 0.07888, 0.144876, 0.15151]"
O=c1c2ccccc2nnn1C1CCN(Cc2ccc(F)cc2)CC1,"[-0.522739, 0.451687, -0.099848, -0.077347, -0.086934, -0.058628, -0.140492, 0.176106, -0.264766, -0.01015, -0.038433, 0.115802, -0.199856, -0.01272, -0.205286, -0.077375, 0.062965, -0.118747, -0.232157, 0.295667, -0.172158, -0.23295, -0.101633, -0.026535, -0.209185, 0.120269, 0.11711, 0.115281, 0.127474, 0.071929, 0.08491, 0.098339, 0.048079, 0.063388, 0.078126, 0.051661, 0.107561, 0.136014, 0.140065, 0.108369, 0.049585, 0.078032, 0.091417, 0.098104]"
CCN(CC)CC#CCCC1(c2ccccc2)SCCCS1,"[-0.354168, 0.01995, -0.215566, 0.023828, -0.354599, 0.004871, -0.162122, -0.096911, -0.077157, -0.192569, 0.104891, 0.050525, -0.127679, -0.096205, -0.096653, -0.092598, -0.133109, -0.157189, -0.132586, -0.107083, -0.13049, -0.152219, 0.105947, 0.102755, 0.102671, 0.064687, 0.040993, 0.038953, 0.065725, 0.106781, 0.102573, 0.104888, 0.088498, 0.086041, 0.088844, 0.097353, 0.085855, 0.09735, 0.103578, 0.105608, 0.104201, 0.109091, 0.092939, 0.10662, 0.093978, 0.083018, 0.09077, 0.092456, 0.112669]"
O=C(c1c(-c2cccs2)cn[nH]c1=O)N1CCNCC1,"[-0.530221, 0.494541, -0.195637, 0.088658, -0.023963, -0.137157, -0.111782, -0.176827, 0.071508, -0.027551, -0.154343, -0.192424, 0.491104, -0.541014, -0.175774, -0.04957, -0.007124, -0.439953, -0.009567, -0.057281, 0.143095, 0.132515, 0.155113, 0.110506, 0.315847, 0.093221, 0.072073, 0.077274, 0.05942, 0.234941, 0.065332, 0.079184, 0.075783, 0.070071]"
COC(=O)C1(N(C)C(=O)c2oc(C)cc2C)CCCCC1,"[-0.128985, -0.227685, 0.530244, -0.512895, 0.106815, -0.186699, -0.224382, 0.443949, -0.518584, -0.025335, -0.183165, 0.312062, -0.407735, -0.355438, 0.116666, -0.353582, -0.188057, -0.123174, -0.12131, -0.11042, -0.186371, 0.106118, 0.100014, 0.110443, 0.106449, 0.114038, 0.0973, 0.135743, 0.133461, 0.142268, 0.158144, 0.122434, 0.120951, 0.125115, 0.091563, 0.09015, 0.062457, 0.072172, 0.061096, 0.061423, 0.070009, 0.071568, 0.094228, 0.096936]"
O=C(O)C1(NC(CO)Cc2ccccc2)CCCC1,"[-0.537047, 0.606113, -0.525107, 0.131241, -0.4808, 0.123086, 0.053611, -0.536691, -0.237237, 0.117885, -0.164673, -0.080413, -0.110578, -0.083171, -0.154858, -0.198596, -0.112094, -0.112991, -0.184761, 0.351992, 0.2606, 0.060321, 0.069112, 0.056468, 0.36218, 0.098439, 0.082679, 0.105018, 0.103816, 0.103904, 0.103113, 0.105639, 0.085488, 0.09179, 0.0638, 0.072314, 0.073204, 0.065773, 0.094981, 0.07645]"
CC1N=C(NCCC2CCCCC2)Nc2ccccc21,"[-0.380325, 0.207886, -0.556818, 0.504798, -0.453353, 0.036692, -0.188191, 0.042501, -0.158772, -0.11722, -0.116298, -0.121871, -0.152827, -0.444723, 0.207372, -0.217237, -0.088483, -0.139122, -0.125045, -0.050302, 0.110829, 0.111479, 0.104472, 0.042852, 0.276126, 0.063858, 0.050159, 0.07111, 0.073886, 0.038892, 0.068772, 0.071722, 0.061375, 0.059527, 0.059883, 0.058026, 0.064694, 0.064078, 0.064412, 0.066897, 0.30281, 0.118851, 0.10065, 0.101595, 0.104384]"
COC(=O)c1ccc(SCCC(=O)CO)cc1,"[-0.123833, -0.250749, 0.561074, -0.538143, -0.082477, -0.071322, -0.143727, 0.08712, -0.113122, -0.124448, -0.249795, 0.476667, -0.456078, -0.02568, -0.532734, -0.141849, -0.080506, 0.103847, 0.103664, 0.109185, 0.118919, 0.118454, 0.102412, 0.10742, 0.127833, 0.124482, 0.101478, 0.085664, 0.36946, 0.119416, 0.117365]"
CC(Cn1cncn1)C(=O)NC1CC(=O)Nc2ccccc21,"[-0.348083, -0.070055, -0.073914, 0.146684, 0.076539, -0.435318, 0.14233, -0.346146, 0.540345, -0.557576, -0.442829, 0.167818, -0.325689, 0.600766, -0.582946, -0.424149, 0.195423, -0.206782, -0.076558, -0.122684, -0.12172, -0.059845, 0.11974, 0.121746, 0.111844, 0.081451, 0.111742, 0.09759, 0.136157, 0.120844, 0.297999, 0.084593, 0.133932, 0.137876, 0.33164, 0.124864, 0.105274, 0.104458, 0.102636]"
Cc1csc(C(C#N)C(=O)c2cnc3ccccn23)n1,"[-0.389127, 0.285395, -0.2957, 0.084185, 0.170487, -0.153339, 0.303589, -0.428963, 0.394851, -0.446997, -0.095855, 0.037538, -0.434245, 0.300431, -0.185833, -0.042688, -0.155829, 0.022764, 0.046848, -0.397532, 0.129548, 0.131992, 0.129156, 0.174977, 0.150452, 0.129966, 0.147694, 0.123846, 0.134701, 0.127689]"
O=C(n1oc(=O)c(C(C)C)c1C)N(c1ncccc1)C,"[-0.523424, 0.554878, -0.097079, -0.208405, 0.520661, -0.507275, -0.212888, 0.141151, -0.364995, -0.361768, 0.234641, -0.393442, -0.15551, 0.338011, -0.386529, 0.102016, -0.170043, -0.030835, -0.21772, -0.214619, 0.061494, 0.104651, 0.111816, 0.109611, 0.110048, 0.107615, 0.10647, 0.148895, 0.152607, 0.135849, 0.085356, 0.118972, 0.11707, 0.140336, 0.116041, 0.111518, 0.114826]"
Clc1c(=O)n(Cc2c3c(ccc2)cccc3)ncc1C(C#N)C#N,"[-0.00966, -0.019613, 0.410633, -0.508715, 0.075681, -0.090911, 0.030752, 0.024866, 0.067486, -0.139063, -0.097934, -0.141225, -0.147889, -0.096377, -0.093635, -0.135915, -0.183088, -0.023579, 0.026174, -0.032837, 0.281432, -0.385816, 0.299324, -0.382513, 0.113077, 0.111433, 0.111864, 0.110077, 0.105565, 0.110085, 0.105435, 0.107767, 0.105992, 0.120668, 0.170459]"
NC1CC1c1cccc(F)c1OCc1ccccc1,"[-0.68929, 0.160175, -0.317308, -0.085054, 0.018882, -0.153, -0.083542, -0.232207, 0.19967, -0.145102, 0.075152, -0.24703, 0.031162, 0.07332, -0.151386, -0.093824, -0.10948, -0.093889, -0.133068, 0.28781, 0.273929, 0.05991, 0.1084, 0.122644, 0.090318, 0.110431, 0.109972, 0.13992, 0.07574, 0.069981, 0.106309, 0.101735, 0.102943, 0.10276, 0.113016]"
CCC(C(=O)N1CCCC1)n1c2ccccc2c2nc(=O)cc(C)n12,"[-0.328746, -0.124786, -0.021533, 0.452609, -0.53587, -0.178064, -0.016857, -0.131039, -0.142314, -0.007421, -0.090448, 0.133976, -0.158135, -0.061389, -0.113786, -0.074056, -0.083259, 0.319288, -0.51107, 0.582265, -0.581187, -0.392013, 0.287153, -0.396854, -0.062367, 0.104039, 0.104929, 0.1146, 0.091539, 0.083779, 0.070456, 0.066126, 0.066906, 0.085312, 0.079356, 0.078835, 0.086152, 0.067822, 0.078323, 0.132999, 0.110535, 0.111503, 0.12125, 0.154396, 0.150502, 0.139506, 0.137039]"
Cc1cnc(Cn2ccnc2C(C)(C)CN2CCOCC2)cn1,"[-0.409957, 0.273998, 0.001137, -0.3192, 0.168038, -0.088282, -0.035125, -0.142097, -0.054493, -0.426811, 0.225011, 0.14235, -0.365493, -0.375329, -0.096372, -0.173502, -0.078881, 0.033004, -0.297305, 0.029328, -0.081295, 0.020874, -0.332451, 0.133508, 0.134342, 0.132675, 0.104584, 0.093039, 0.116412, 0.129203, 0.11501, 0.107458, 0.104833, 0.113117, 0.095947, 0.115713, 0.116244, 0.078494, 0.051129, 0.077433, 0.072254, 0.047418, 0.072872, 0.048265, 0.07471, 0.083022, 0.070335, 0.094836]"
Cc1nc(-c2ncc(C(=O)O)n2C)oc1C(C)(C)C,"[-0.367111, 0.163275, -0.436058, 0.285808, 0.175278, -0.393736, 0.00391, -0.09428, 0.624827, -0.561018, -0.545735, 0.060752, -0.229733, -0.191516, 0.088938, 0.225518, -0.387371, -0.385374, -0.380852, 0.121059, 0.123647, 0.138216, 0.131368, 0.431912, 0.131375, 0.120987, 0.11934, 0.113848, 0.112045, 0.117454, 0.1158, 0.111223, 0.11615, 0.11275, 0.115437, 0.11187]"
c1ccc(-n2cc(CSc3ncnc4sccc34)cn2)cc1,"[-0.118612, -0.073629, -0.16976, 0.150702, 0.144817, -0.128321, 0.00607, -0.155632, -0.068218, 0.208039, -0.397978, 0.262067, -0.403083, 0.181378, 0.06541, -0.158227, -0.137272, -0.064206, -0.05197, -0.295488, -0.189782, -0.07405, 0.106768, 0.111369, 0.117791, 0.140235, 0.12059, 0.122676, 0.085748, 0.165164, 0.134604, 0.131355, 0.122746, 0.108701]"
CC(NC(=O)c1cccs1)C(=O)n1ncc(C#N)c1N,"[-0.37574, 0.099661, -0.431244, 0.539707, -0.546451, -0.139528, -0.106189, -0.113299, -0.170404, 0.093035, 0.491974, -0.472784, -0.050975, -0.294372, 0.040413, -0.214928, 0.307509, -0.479256, 0.380585, -0.612625, 0.122617, 0.135358, 0.12445, 0.098276, 0.290098, 0.137068, 0.132718, 0.15625, 0.142134, 0.352294, 0.363647]"
Clc1c([S+](O)c2ccccc2)sc(S(=O)(=O)N)c1,"[0.000482, 0.168772, -0.258493, 0.661798, -0.491238, -0.055822, -0.106085, -0.065584, -0.050049, -0.070504, -0.099212, 0.246498, -0.131883, 1.236474, -0.530855, -0.552359, -0.789271, -0.141746, 0.454057, 0.128242, 0.130567, 0.123738, 0.130585, 0.132922, 0.371673, 0.382032, 0.175262]"
CN1CC(C(C)(C)C)c2cn(C)c(Br)c21,"[-0.222559, -0.139322, -0.048698, -0.042503, 0.2417, -0.390648, -0.380346, -0.38489, -0.077657, -0.153642, 0.030835, -0.221255, -0.01448, -0.096417, 0.014529, 0.103888, 0.09481, 0.080153, 0.068443, 0.066398, 0.061805, 0.106306, 0.108782, 0.104777, 0.103557, 0.107384, 0.105085, 0.101018, 0.109784, 0.101336, 0.118398, 0.108017, 0.105977, 0.129433]"
Clc1c(Cl)cccc1Cn1nc([N+]([O-])=O)c(C#N)c1C,"[-0.058309, 0.031027, 0.098056, -0.093512, -0.13979, -0.069359, -0.136091, 0.025243, -0.079476, 0.135259, -0.295693, 0.113497, 0.577759, -0.361106, -0.364047, -0.144062, 0.308538, -0.427278, 0.192975, -0.393631, 0.135883, 0.120493, 0.120016, 0.118627, 0.132485, 0.15675, 0.147864, 0.147881]"
Fc1ccc(OCc2nnn([C@H]3OC[C@@H](F)[C@H](O)[C@H]3O)c2)cc1,"[-0.173468, 0.268251, -0.208161, -0.213741, 0.241717, -0.24594, 0.03504, 0.094179, -0.270851, -0.155237, 0.098773, 0.207677, -0.301725, -0.020181, 0.15087, -0.213809, 0.104023, -0.566784, 0.122975, -0.530293, -0.105583, -0.180029, -0.208014, 0.142354, 0.124589, 0.088186, 0.08003, 0.064902, 0.107032, 0.070398, 0.054285, 0.068338, 0.395009, 0.065586, 0.384172, 0.152595, 0.134821, 0.138013]"
O=C(N[C@@H]1[C@H](O)C[C@H]2n3c(ccc3)C(=O)N[C@@H]12)NC,"[-0.607406, 0.660416, -0.513835, 0.053622, 0.211044, -0.555564, -0.246072, 0.084244, -0.013083, -0.032681, -0.183075, -0.203598, -0.066121, 0.509673, -0.597601, -0.437463, 0.095378, -0.428871, -0.154072, 0.29465, 0.084598, 0.041308, 0.368165, 0.108437, 0.108951, 0.075288, 0.137213, 0.13142, 0.121044, 0.312286, 0.05561, 0.291972, 0.111765, 0.086594, 0.095767]"
COc1ccc(OC)c(N2C(=O)CCS2(=O)=O)c1,"[-0.133799, -0.211843, 0.258366, -0.216905, -0.173887, 0.160212, -0.225985, -0.135926, 0.123323, -0.348735, 0.548025, -0.504729, -0.247467, -0.282951, 1.184976, -0.560782, -0.554909, -0.2709, 0.095393, 0.11077, 0.096079, 0.121855, 0.134792, 0.086716, 0.10622, 0.09769, 0.139362, 0.141349, 0.157409, 0.158993, 0.147289]"
NC(=O)CN1OC[C@H](NC(=O)[C@@H]2CCCN2)C1=O,"[-0.692814, 0.626047, -0.604672, -0.196747, -0.038176, -0.225553, -0.002873, 0.044319, -0.418179, 0.510697, -0.57402, 0.050404, -0.161007, -0.142816, 0.014797, -0.453461, 0.444278, -0.473645, 0.327707, 0.365681, 0.131423, 0.13561, 0.088059, 0.098876, 0.096005, 0.280228, 0.081557, 0.08257, 0.08217, 0.072317, 0.075931, 0.069951, 0.045567, 0.259767]"
Cc1c(C(C)N)cnn1Cc1cccc(Br)c1,"[-0.373503, 0.118527, -0.151511, 0.250447, -0.378166, -0.724552, -0.059806, -0.351626, 0.105152, -0.084371, 0.097737, -0.138843, -0.063448, -0.149223, 0.124014, -0.140683, -0.200681, 0.121381, 0.132548, 0.125812, 0.03947, 0.113272, 0.109041, 0.112231, 0.2827, 0.283125, 0.115856, 0.113172, 0.097512, 0.113138, 0.111807, 0.124686, 0.124785]"
Cc1cccc2c1OCCCC2(CN)CCN(C)C,"[-0.359107, 0.062792, -0.162978, -0.116456, -0.144326, -0.030656, 0.134847, -0.246949, 0.072412, -0.168934, -0.17208, 0.084756, 0.00739, -0.683748, -0.199784, -0.038587, -0.142205, -0.230481, -0.224758, 0.11511, 0.115091, 0.117725, 0.106267, 0.099864, 0.104473, 0.054626, 0.059183, 0.089634, 0.082904, 0.078446, 0.065835, 0.054871, 0.070403, 0.279897, 0.269823, 0.0753, 0.077285, 0.050823, 0.061726, 0.095293, 0.074918, 0.095659, 0.094343, 0.096976, 0.072379]"
O=C(O)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1,"[-0.528539, 0.625157, -0.525331, 0.081827, 0.039837, -0.269175, 0.217055, -0.262219, -0.066046, 0.062319, -0.07558, 0.067534, -0.125294, -0.151106, 0.199069, -0.38002, 0.115631, -0.152088, -0.078207, 0.038161, -0.168142, 0.170013, -0.281711, 0.434763, 0.121255, 0.116748, 0.111218, 0.114244, 0.122633, 0.084244, 0.120894, 0.114384, 0.106473]"
CCOC(=O)c1nnn(-c2nonc2N)c1CNC(C)C,"[-0.377461, 0.127286, -0.288507, 0.591906, -0.516085, -0.085925, -0.19727, -0.107522, 0.081551, 0.139158, -0.22142, 0.075212, -0.344643, 0.326779, -0.616825, 0.149538, -0.04966, -0.471465, 0.252292, -0.388408, -0.386442, 0.12701, 0.116103, 0.120148, 0.080459, 0.066785, 0.331829, 0.365443, 0.088171, 0.088036, 0.233094, 0.022219, 0.114054, 0.105869, 0.108287, 0.111788, 0.115453, 0.113162]"
Cc1ccc2[nH]c(=O)c(CN3CCOCC3)c(-c3ccccc3)c2c1,"[-0.372826, 0.139069, -0.129314, -0.203036, 0.209625, -0.393558, 0.515072, -0.579542, -0.116547, -0.052214, -0.182922, -0.076608, 0.047728, -0.289898, 0.046051, -0.074259, 0.040758, 0.070609, -0.120815, -0.090507, -0.107972, -0.09445, -0.137492, -0.043065, -0.183583, 0.117308, 0.119371, 0.116446, 0.112876, 0.121904, 0.32922, 0.074416, 0.077723, 0.059124, 0.081857, 0.067515, 0.038029, 0.062927, 0.037347, 0.068175, 0.060448, 0.107815, 0.104149, 0.103911, 0.104238, 0.111858, 0.103036]"
CC(C)C1=C2C3CC=C(C=O)CC(=O)C3(C)CCC2(C(=O)O)CC1,"[-0.360068, 0.088411, -0.361613, 0.025451, -0.051606, -0.013708, -0.159125, -0.038871, -0.019005, 0.311407, -0.439185, -0.27657, 0.458595, -0.462571, 0.046739, -0.382508, -0.161817, -0.177808, -0.034161, 0.626459, -0.518356, -0.550574, -0.170208, -0.15844, 0.107945, 0.105161, 0.106643, 0.046056, 0.105302, 0.109304, 0.101188, 0.066148, 0.09565, 0.099364, 0.111478, 0.046933, 0.113363, 0.117462, 0.113931, 0.105723, 0.127714, 0.09046, 0.081165, 0.087415, 0.085891, 0.411994, 0.092621, 0.08118, 0.083818, 0.085222]"
CCN=c1sc(C(=O)Nc2ccccc2)cc(=O)n1CC,"[-0.352717, 0.087535, -0.40642, 0.290976, -0.021062, -0.020502, 0.547012, -0.508318, -0.410719, 0.240709, -0.185912, -0.081426, -0.120531, -0.08024, -0.201531, -0.294183, 0.532161, -0.524249, -0.181503, 0.045143, -0.362511, 0.107529, 0.113584, 0.115824, 0.045359, 0.069899, 0.30802, 0.130541, 0.109239, 0.105761, 0.106801, 0.122416, 0.161594, 0.088483, 0.072424, 0.120583, 0.120818, 0.109414]"
Cc1nc2cccc(C(=O)O)c2n1C1(c2ccccc2)CC1,"[-0.419294, 0.399149, -0.511609, 0.153899, -0.146312, -0.112579, -0.118085, -0.133584, 0.666023, -0.533119, -0.543489, 0.080706, -0.160054, 0.196517, 0.028506, -0.120264, -0.089972, -0.105867, -0.099449, -0.14232, -0.256649, -0.270774, 0.151817, 0.13905, 0.140058, 0.124775, 0.110513, 0.115099, 0.419767, 0.104807, 0.102754, 0.10321, 0.103352, 0.102392, 0.134622, 0.125986, 0.125986, 0.134429]"
Fc1ccc(/C=C/[C@H](O)[C@@H]2N(C)C(=O)C[C@@H]2c2ccccc2)cc1,"[-0.169733, 0.296996, -0.231981, -0.117548, 0.085305, -0.149979, -0.162884, 0.203216, -0.536373, 0.005949, -0.15112, -0.212812, 0.522597, -0.576741, -0.300902, -0.036528, 0.07473, -0.132661, -0.077197, -0.103711, -0.087933, -0.167168, -0.094335, -0.234846, 0.141232, 0.113299, 0.10217, 0.105303, 0.061937, 0.3435, 0.063476, 0.10293, 0.108271, 0.119547, 0.128645, 0.114285, 0.082862, 0.107287, 0.100899, 0.103811, 0.106548, 0.108587, 0.09909, 0.141976]"
C/C(=C(\C#N)C(=O)NCCCN1CCOCC1)N(C)C,"[-0.403884, 0.250297, -0.314291, 0.299298, -0.512254, 0.57015, -0.59635, -0.408194, 0.024526, -0.186238, -0.032384, -0.200894, -0.086148, 0.035489, -0.302122, 0.03164, -0.078049, 0.019324, -0.240415, -0.234488, 0.148857, 0.139633, 0.135501, 0.303086, 0.061931, 0.068619, 0.085163, 0.084884, 0.073568, 0.036398, 0.081115, 0.071903, 0.045229, 0.072771, 0.044449, 0.07399, 0.077424, 0.072895, 0.126076, 0.102556, 0.12049, 0.106538, 0.122793, 0.109122]"
COc1cccc(OC)c1C(=O)c1ncccc1C,"[-0.12898, -0.187761, 0.273026, -0.283612, -0.013042, -0.283437, 0.282427, -0.184198, -0.131427, -0.268871, 0.434831, -0.44301, 0.078233, -0.354584, 0.082951, -0.148082, -0.108017, 0.105821, -0.376338, 0.10906, 0.098111, 0.102396, 0.121267, 0.111959, 0.122076, 0.098842, 0.112404, 0.097946, 0.081188, 0.115498, 0.112433, 0.119128, 0.12871, 0.12305]"
S(c1c(C)cc(C)cc1C)CC[n+]1[nH]oc(=O)c1C,"[-0.078945, -0.083621, 0.146732, -0.379537, -0.238104, 0.1957, -0.376904, -0.237169, 0.148084, -0.381601, -0.193729, -0.042761, 0.149523, -0.091236, -0.131732, 0.486641, -0.379861, 0.193161, -0.411984, 0.118924, 0.126569, 0.11374, 0.117357, 0.121583, 0.122084, 0.126622, 0.11631, 0.118143, 0.126569, 0.115163, 0.106385, 0.12193, 0.136429, 0.135087, 0.323405, 0.194523, 0.171257, 0.195265]"
S(=O)(=O)(c1ccccc1)C(C#N)=C1Nc2c(cccc2)N1,"[1.067267, -0.564731, -0.597235, -0.102668, -0.080737, -0.0867, -0.066839, -0.092763, -0.084781, -0.423398, 0.308624, -0.483213, 0.408074, -0.340555, 0.148528, 0.147997, -0.180358, -0.106933, -0.103175, -0.189676, -0.350976, 0.123293, 0.116734, 0.109827, 0.115675, 0.118922, 0.343549, 0.132598, 0.111033, 0.110716, 0.135035, 0.356865]"
CCC(CNCc1c[nH]nc1C(C)(C)C)N(C)C,"[-0.31736, -0.132711, 0.073913, -0.043644, -0.439652, 0.007781, -0.086169, -0.08226, -0.107935, -0.321768, 0.087246, 0.23131, -0.375567, -0.383324, -0.380122, -0.16208, -0.227473, -0.221079, 0.093066, 0.085429, 0.097911, 0.073008, 0.071256, 0.044371, 0.067514, 0.056908, 0.232365, 0.060348, 0.07395, 0.126272, 0.302783, 0.104516, 0.106254, 0.105607, 0.113162, 0.10114, 0.109311, 0.110286, 0.11045, 0.106819, 0.099833, 0.069367, 0.098278, 0.09263, 0.093928, 0.074129]"
O=c1o[nH][n+](-c2ccc(OC)cc2)c1Cn1c2c(nc1)cccc2,"[-0.383362, 0.490619, -0.126792, -0.076399, 0.153954, 0.0488, -0.103962, -0.206912, 0.294396, -0.18044, -0.133873, -0.169845, -0.113697, 0.10121, -0.074787, -0.074656, 0.074064, 0.149304, -0.409588, 0.131241, -0.135782, -0.108576, -0.08063, -0.182073, 0.31946, 0.133724, 0.134462, 0.109472, 0.121715, 0.100744, 0.150262, 0.133796, 0.157189, 0.157166, 0.127562, 0.130376, 0.111343, 0.110969, 0.119546]"
Cc1nc2ccccc2n1CCCNc1nncc(N)c1Cl,"[-0.419531, 0.363476, -0.520403, 0.140062, -0.160135, -0.116431, -0.09619, -0.173204, 0.077481, -0.127236, -0.007828, -0.184501, 0.035538, -0.379161, 0.287034, -0.30195, -0.173179, -0.122826, 0.264634, -0.629514, -0.105148, -0.046115, 0.140725, 0.13854, 0.153579, 0.117145, 0.099399, 0.100069, 0.113631, 0.098691, 0.078677, 0.102397, 0.087463, 0.065495, 0.066165, 0.250196, 0.113679, 0.343414, 0.325865]"
O[C@@]1(C(F)(F)F)[C@@H]2COC[C@H]1CN(Cc1ccccc1)C2,"[-0.537881, 0.130874, 0.69175, -0.256859, -0.248259, -0.235178, -0.110108, 0.044113, -0.28675, 0.041619, -0.083074, -0.055664, -0.179088, -0.07141, 0.084182, -0.158382, -0.095064, -0.113139, -0.097508, -0.140243, -0.059593, 0.388696, 0.084712, 0.073835, 0.053606, 0.050446, 0.071457, 0.091157, 0.059264, 0.075523, 0.083431, 0.059723, 0.105791, 0.101886, 0.102838, 0.103881, 0.098114, 0.080988, 0.050316]"
COC1(C)CC(O)C12CCN(C(CO)CO)CC2,"[-0.125841, -0.271516, 0.300896, -0.430802, -0.340115, 0.225812, -0.560043, 0.002787, -0.191896, -0.001401, -0.254337, 0.037122, 0.081823, -0.546614, 0.061668, -0.533777, -0.022904, -0.189502, 0.079053, 0.096926, 0.081602, 0.127221, 0.11693, 0.118398, 0.104258, 0.108769, 0.045004, 0.370182, 0.082948, 0.07693, 0.041687, 0.05791, 0.048666, 0.067183, 0.040858, 0.354317, 0.055187, 0.041483, 0.375732, 0.054564, 0.067467, 0.06778, 0.077586]"
Cc1nc2cccnc2n1C(C(=O)O)c1ccccc1,"[-0.431461, 0.405284, -0.495534, 0.112181, -0.104989, -0.177887, 0.087292, -0.395768, 0.23045, -0.161169, -0.04013, 0.648275, -0.520294, -0.533922, 0.056212, -0.129817, -0.089889, -0.097089, -0.086593, -0.13934, 0.151987, 0.136816, 0.148635, 0.130835, 0.119619, 0.086977, 0.11275, 0.426797, 0.115793, 0.110303, 0.107381, 0.108221, 0.108077]"
[O-][N+](=O)C[C@H](NC(=O)OC)C=Cc1ccccc1,"[-0.386793, 0.626798, -0.395281, -0.205623, 0.178891, -0.50637, 0.721144, -0.593841, -0.296325, -0.115585, -0.150454, -0.128385, 0.100687, -0.148025, -0.091808, -0.10451, -0.095297, -0.144401, 0.130772, 0.139275, 0.08423, 0.312792, 0.100906, 0.099306, 0.10854, 0.120571, 0.108637, 0.108973, 0.104624, 0.105134, 0.107211, 0.104206]"
O=C(CP(=O)(O)CC(=O)c1ccccc1)c1ccccc1,"[-0.482779, 0.525356, -0.556746, 1.213602, -0.775401, -0.647509, -0.54089, 0.522147, -0.476763, -0.040222, -0.124885, -0.092287, -0.096482, -0.090504, -0.118042, -0.038299, -0.116399, -0.09695, -0.093295, -0.093798, -0.117149, 0.167724, 0.198731, 0.43921, 0.192743, 0.1847, 0.123308, 0.116558, 0.111574, 0.115856, 0.110808, 0.119407, 0.117328, 0.114281, 0.115943, 0.109122]"
CC1(C)OC(=O)C(C(=O)Cc2cc(F)c(F)cc2F)C(=O)O1,"[-0.481289, 0.564203, -0.461867, -0.350091, 0.637221, -0.489766, -0.413441, 0.530003, -0.415204, -0.295658, 0.009353, -0.230746, 0.160456, -0.134527, 0.204206, -0.128105, -0.326781, 0.255339, -0.136054, 0.637787, -0.500653, -0.339688, 0.153875, 0.145247, 0.154264, 0.148769, 0.147819, 0.14854, 0.183617, 0.141833, 0.145098, 0.157763, 0.178477]"
[S@@+](O)(Cc1ncccc1)CCCCN=C=S,"[0.696282, -0.501007, -0.334768, 0.267822, -0.36628, 0.114397, -0.134487, -0.008641, -0.180961, -0.243441, -0.113076, -0.151995, 0.051716, -0.21678, 0.225465, -0.234368, 0.404157, 0.167912, 0.178895, 0.105212, 0.135693, 0.128935, 0.141997, 0.158434, 0.162522, 0.095856, 0.086377, 0.09288, 0.096335, 0.085817, 0.089102]"
O=S(=O)(Nc1cccc(Cl)c1)c1cccn2cnnc12,"[-0.541939, 1.169767, -0.536773, -0.525118, 0.27285, -0.205789, -0.048107, -0.192646, 0.177533, -0.13954, -0.26633, -0.192962, -0.031111, -0.139707, 0.03566, 0.024017, 0.03482, -0.219648, -0.303146, 0.242858, 0.318613, 0.128591, 0.111751, 0.127054, 0.14552, 0.137784, 0.138139, 0.129791, 0.148069]"
CCC(=O)C1(NC(=O)c2cccc3c2OCCO3)CCCCC1,"[-0.312827, -0.205102, 0.439096, -0.44059, 0.171466, -0.464985, 0.55072, -0.561449, -0.141772, -0.115548, -0.107503, -0.186309, 0.142967, 0.124086, -0.216318, 0.010035, 0.015682, -0.242304, -0.201259, -0.12138, -0.123318, -0.120237, -0.192455, 0.105501, 0.103703, 0.105168, 0.120017, 0.107065, 0.267001, 0.1124, 0.110261, 0.134834, 0.083529, 0.100077, 0.079212, 0.096268, 0.103088, 0.078048, 0.073571, 0.055394, 0.075133, 0.065463, 0.061887, 0.075062, 0.104234, 0.082387]"
[O-][N+](=O)c1nc(-c2nc([N+]([O-])=O)c([N+]([O-])=O)[nH]2)[nH]c1[N+]([O-])=O,"[-0.324455, 0.575828, -0.323827, 0.125314, -0.377709, 0.289456, 0.289684, -0.378125, 0.126666, 0.575589, -0.324422, -0.324032, 0.076757, 0.571018, -0.367036, -0.345987, -0.260009, -0.260058, 0.077164, 0.5715, -0.346206, -0.367207, 0.359994, 0.360102]"
CC(C)(C)C1=C(C(=O)O)N2C(=O)[C@H]([C@H](O)CCc3ccncc3)[C@@H]2O1,"[-0.387151, 0.214426, -0.381357, -0.385005, 0.220588, -0.154381, 0.635033, -0.570336, -0.53164, -0.283593, 0.528958, -0.439927, -0.263897, 0.265121, -0.553523, -0.212145, -0.16995, 0.155768, -0.205649, 0.097606, -0.365108, 0.093331, -0.207578, 0.253687, -0.225824, 0.118062, 0.122586, 0.111251, 0.11244, 0.113201, 0.116518, 0.116984, 0.107123, 0.121284, 0.420437, 0.129566, 0.051401, 0.375043, 0.095955, 0.089596, 0.09368, 0.087229, 0.124534, 0.08366, 0.085775, 0.119129, 0.077092]"
Cc1nn(C)c(C)c1C(=O)OCC(C#N)Cc1ccccc1,"[-0.386266, 0.258549, -0.402169, 0.160209, -0.241686, 0.199525, -0.394828, -0.331882, 0.612966, -0.549156, -0.281813, 0.038904, -0.022212, 0.302746, -0.456944, -0.197539, 0.100121, -0.160542, -0.092736, -0.111007, -0.088455, -0.152408, 0.129682, 0.129206, 0.126829, 0.118438, 0.137186, 0.118782, 0.133352, 0.144798, 0.133183, 0.085174, 0.08593, 0.1122, 0.103514, 0.105768, 0.109057, 0.104021, 0.1055, 0.10526, 0.108745]"
COCC1CCCN1CN1C(=O)C(=O)c2cccc(F)c21,"[-0.130062, -0.257104, 0.005262, 0.0865, -0.171974, -0.137594, -0.030169, -0.228913, 0.070927, -0.201393, 0.412952, -0.442428, 0.34091, -0.383481, -0.114656, -0.064162, -0.099402, -0.175858, 0.211448, -0.133456, 0.055801, 0.077285, 0.077573, 0.097282, 0.05765, 0.040012, 0.054063, 0.078856, 0.077141, 0.07165, 0.074175, 0.076962, 0.055402, 0.082171, 0.080311, 0.120965, 0.117851, 0.147504]"
N#CC(C(=O)c1cnn2c(-c3ccccc3)ccnc12)c1ccccn1,"[-0.450761, 0.316072, -0.184997, 0.453402, -0.442982, -0.2459, 0.038944, -0.290174, 0.100446, 0.192616, 0.020514, -0.114144, -0.088958, -0.082641, -0.090886, -0.123529, -0.245962, 0.153384, -0.353191, 0.288333, 0.2473, -0.170556, -0.027862, -0.151818, 0.098807, -0.380118, 0.130563, 0.134717, 0.114676, 0.113178, 0.109167, 0.112536, 0.115436, 0.14807, 0.101869, 0.128179, 0.116748, 0.120512, 0.089012]"
O=c1n(C(OCC)=N)c2c(n1C1=NCCN1)cccc2,"[-0.517272, 0.615676, -0.255135, 0.614494, -0.29852, 0.124657, -0.383706, -0.748067, 0.117269, 0.113688, -0.262192, 0.483012, -0.491287, 0.011275, 0.004409, -0.456078, -0.173788, -0.102758, -0.106699, -0.175096, 0.059352, 0.076531, 0.119227, 0.118955, 0.126104, 0.339769, 0.077728, 0.079292, 0.072058, 0.061884, 0.300879, 0.118988, 0.106864, 0.109131, 0.119356]"
CCOC(=O)C(C)CC(C)C(=O)N1c2ccccc2CC1C(=O)O,"[-0.364571, 0.118686, -0.27609, 0.574841, -0.540817, -0.063873, -0.35092, -0.177237, -0.031519, -0.352088, 0.50085, -0.55171, -0.199611, 0.141959, -0.18544, -0.090898, -0.121618, -0.139258, 0.03085, -0.19488, -0.001649, 0.644459, -0.531262, -0.552764, 0.113562, 0.116124, 0.116119, 0.065486, 0.064363, 0.098895, 0.108526, 0.113347, 0.11282, 0.07606, 0.088597, 0.08414, 0.111408, 0.122183, 0.119353, 0.114597, 0.109046, 0.104729, 0.117142, 0.113177, 0.112945, 0.108073, 0.423867]"
CC[C@@H](C)Oc1ccccc1-c1cc(C(=N)N)c(C2CC2)o1,"[-0.31839, -0.160387, 0.265286, -0.413501, -0.319699, 0.2395, -0.20496, -0.086906, -0.118153, -0.115859, -0.073063, 0.181963, -0.277916, -0.163408, 0.53692, -0.769267, -0.706842, 0.220367, -0.073786, -0.216655, -0.212186, -0.165804, 0.101782, 0.105146, 0.098633, 0.077274, 0.073482, 0.037955, 0.112436, 0.119601, 0.120675, 0.123735, 0.104432, 0.103806, 0.107733, 0.147041, 0.303388, 0.335953, 0.327241, 0.097229, 0.119055, 0.115562, 0.11266, 0.107925]"
S1[C@@H](C(=O)Nc2nccnc2)c2c(cc(C)c(C)c2)C(=O)C1,"[-0.082804, -0.166761, 0.567994, -0.483336, -0.457098, 0.351988, -0.32994, 0.058609, 0.015417, -0.26974, -0.043732, 0.079178, -0.099767, -0.149945, 0.094937, -0.365173, 0.132948, -0.367099, -0.19627, 0.459582, -0.467966, -0.274751, 0.116489, 0.312116, 0.104822, 0.099701, 0.113817, 0.112687, 0.122548, 0.119227, 0.11746, 0.120428, 0.123018, 0.122753, 0.1161, 0.154748, 0.137813]"
CC(C)c1noc(C(C)N2CC3C(C2)C3(C)C)n1,"[-0.354485, 0.06235, -0.353028, 0.318106, -0.31232, -0.08373, 0.369251, 0.062939, -0.372708, -0.250624, -0.053147, -0.168451, -0.165275, -0.042408, 0.243261, -0.388872, -0.382748, -0.497782, 0.111736, 0.111477, 0.112174, 0.075561, 0.112294, 0.109903, 0.113414, 0.060499, 0.124316, 0.126042, 0.120812, 0.073453, 0.082936, 0.091628, 0.095783, 0.067627, 0.077105, 0.119721, 0.113544, 0.121449, 0.112886, 0.116269, 0.119042]"
COC(=O)c1sc2cccnc2c1C(=O)OC,"[-0.126456, -0.243846, 0.587803, -0.496401, -0.118294, 0.082336, -0.025636, -0.070276, -0.137823, 0.097497, -0.338033, 0.182516, -0.127097, 0.603065, -0.516744, -0.242752, -0.124876, 0.115875, 0.108562, 0.111802, 0.12888, 0.126371, 0.093411, 0.107454, 0.109216, 0.113445]"
COc1cccc(C(=O)N=c2scc(C)n2CC(=O)NC(C)C)c1,"[-0.132847, -0.21276, 0.262599, -0.236494, -0.05447, -0.151487, -0.002674, 0.566326, -0.525761, -0.543535, 0.301934, 0.052988, -0.328003, 0.22969, -0.396293, -0.070777, -0.146006, 0.542435, -0.574208, -0.429058, 0.264092, -0.391279, -0.385884, -0.239457, 0.095403, 0.111148, 0.096595, 0.12175, 0.107027, 0.112549, 0.181671, 0.137556, 0.145142, 0.133717, 0.117034, 0.126265, 0.258751, 0.053323, 0.107175, 0.114213, 0.112222, 0.106938, 0.114676, 0.112698, 0.135076]"
CCC(=O)C1(c2c(C)cc(C)cc2C)CCNCC1,"[-0.307576, -0.213322, 0.445054, -0.458686, 0.012067, -0.082796, 0.122292, -0.378798, -0.243024, 0.163937, -0.370311, -0.242513, 0.127915, -0.368421, -0.19824, 0.011333, -0.437741, 0.013436, -0.18156, 0.106161, 0.104339, 0.109074, 0.088246, 0.110297, 0.11883, 0.115892, 0.119131, 0.108159, 0.11422, 0.116202, 0.116516, 0.108051, 0.114782, 0.118481, 0.119424, 0.089138, 0.086456, 0.068579, 0.040341, 0.241623, 0.047408, 0.057275, 0.083083, 0.085245]"
O=C(NN)C(O/N=C(/C=C/c1ccc(OC)cc1)C)C,"[-0.561415, 0.469943, -0.264376, -0.51765, 0.096492, -0.147545, -0.28221, 0.282615, -0.198302, -0.107434, 0.06453, -0.111322, -0.246779, 0.266039, -0.214936, -0.133133, -0.215794, -0.112264, -0.400674, -0.377408, 0.281363, 0.284982, 0.277531, 0.083998, 0.115675, 0.104334, 0.111498, 0.122247, 0.110315, 0.09763, 0.096269, 0.129726, 0.110945, 0.132565, 0.138869, 0.132099, 0.125742, 0.128532, 0.127305]"
COC(=O)NC(OCC(C)C)C(Cl)(Cl)Cl,"[-0.121097, -0.281854, 0.723279, -0.594467, -0.525134, 0.236331, -0.294708, 0.036591, 0.102664, -0.367442, -0.36525, 0.229681, -0.105682, -0.111232, -0.092572, 0.102249, 0.103775, 0.110735, 0.333426, 0.089501, 0.060964, 0.058122, 0.055406, 0.106349, 0.106647, 0.101568, 0.102246, 0.105786, 0.094118]"
COc1ccccc1OCC(C)(O)c1ccccc1,"[-0.127116, -0.181477, 0.146234, -0.22597, -0.100546, -0.118848, -0.198811, 0.142442, -0.226848, -0.006799, 0.334105, -0.435361, -0.592466, 0.006417, -0.126285, -0.100746, -0.112153, -0.102651, -0.134761, 0.098947, 0.097305, 0.094927, 0.118712, 0.10298, 0.103332, 0.129602, 0.069076, 0.080874, 0.124284, 0.116666, 0.128904, 0.382979, 0.10232, 0.100807, 0.101424, 0.104069, 0.10443]"
Nc1nn(CCO)c2c1C(c1cccs1)CC(=O)N2,"[-0.658125, 0.345722, -0.474792, 0.058282, -0.062585, 0.095535, -0.552628, 0.214468, -0.282402, 0.059601, 0.005577, -0.183685, -0.117589, -0.197787, 0.049326, -0.299393, 0.609952, -0.568646, -0.432035, 0.299197, 0.329468, 0.094111, 0.100692, 0.056996, 0.048587, 0.37815, 0.080132, 0.130746, 0.125372, 0.153885, 0.132964, 0.125633, 0.335268]"
O=C(c1ccccc1)C[N+]1(c2ccccc2)CCOCC1,"[-0.429888, 0.433725, -0.056485, -0.101497, -0.090292, -0.048637, -0.090648, -0.077144, -0.198117, 0.150632, 0.106752, -0.165699, -0.056992, -0.076629, -0.057002, -0.165676, -0.120398, 0.029688, -0.264516, 0.033216, -0.120411, 0.114428, 0.1174, 0.117506, 0.120522, 0.118255, 0.139986, 0.13931, 0.132078, 0.123257, 0.122507, 0.123239, 0.130748, 0.134266, 0.125199, 0.113439, 0.064002, 0.065016, 0.108853, 0.120296, 0.135712]"
O1c2c(cc(C#N)cc2)C(C(=NC#N)NC)=CC1(C)C,"[-0.262065, 0.264001, -0.051866, -0.122948, 0.013119, 0.2756, -0.457973, -0.070234, -0.206821, -0.028244, 0.411013, -0.471921, 0.441147, -0.575723, -0.317373, -0.166333, -0.182176, 0.394648, -0.431479, -0.422692, 0.125299, 0.123515, 0.142595, 0.319498, 0.095244, 0.107153, 0.124605, 0.141591, 0.129893, 0.134388, 0.135581, 0.130336, 0.12524, 0.133383]"
COC(=O)C1=C(N2CCCCC2C)CCN(C)C1,"[-0.124522, -0.269775, 0.566996, -0.57842, -0.307026, 0.210923, -0.120656, -0.031421, -0.145092, -0.117397, -0.177435, 0.16227, -0.393143, -0.226002, -0.008459, -0.191595, -0.226827, -0.024521, 0.094007, 0.098693, 0.100844, 0.080516, 0.061851, 0.072983, 0.075367, 0.068082, 0.070392, 0.081656, 0.087807, 0.038887, 0.111594, 0.11603, 0.118916, 0.105402, 0.105888, 0.058493, 0.050768, 0.097591, 0.073095, 0.096303, 0.082493, 0.054443]"
O=C1OC2C(C3(C)C(=CC(O)CC3C)CC2)C1C,"[-0.524248, 0.595637, -0.323773, 0.182155, -0.122379, 0.100884, -0.382915, 0.048908, -0.233802, 0.265014, -0.58445, -0.244011, 0.037062, -0.360729, -0.159045, -0.19051, -0.092023, -0.342394, 0.051007, 0.0748, 0.119254, 0.109416, 0.114108, 0.112697, 0.021547, 0.376417, 0.087104, 0.086079, 0.050092, 0.109378, 0.100998, 0.111153, 0.09211, 0.081699, 0.091054, 0.093501, 0.100735, 0.116114, 0.115384, 0.115973]"
O=C(O)c1oc(=O)c2ccccc2c1-c1cccs1,"[-0.515854, 0.631014, -0.522041, 0.101743, -0.215965, 0.573372, -0.513474, -0.117176, -0.066208, -0.096886, -0.052064, -0.131408, 0.089716, -0.087812, 0.001326, -0.15059, -0.11517, -0.187259, 0.064385, 0.431579, 0.121306, 0.115884, 0.115663, 0.109556, 0.134334, 0.129238, 0.152792]"
Cc1noc(COc2ccccc2OCCN2CCCC2)c1Cl,"[-0.382345, 0.224833, -0.273093, -0.065669, 0.133359, 0.00746, -0.226102, 0.137607, -0.204343, -0.113562, -0.096412, -0.227242, 0.157646, -0.236634, 0.047479, -0.062369, -0.23094, -0.030771, -0.143982, -0.142389, -0.031169, -0.095259, -0.014518, 0.139647, 0.138678, 0.146852, 0.094894, 0.106063, 0.122727, 0.105849, 0.104003, 0.12304, 0.058066, 0.070148, 0.063652, 0.070076, 0.052141, 0.068251, 0.069548, 0.065364, 0.068009, 0.07049, 0.079117, 0.051798]"
Cc1cnc(C(C)N2CCC(c3c(C)[nH]c4ccccc34)CC2)o1,"[-0.400439, 0.245176, -0.142093, -0.441335, 0.3395, 0.065036, -0.382912, -0.233238, -0.019861, -0.174228, 0.046591, -0.152969, 0.200077, -0.387606, -0.356328, 0.162531, -0.206235, -0.11578, -0.138018, -0.138175, -0.031472, -0.174775, -0.023125, -0.211935, 0.140162, 0.131442, 0.136367, 0.138947, 0.083681, 0.115486, 0.12271, 0.116515, 0.05383, 0.048626, 0.07536, 0.085004, 0.05467, 0.126065, 0.127035, 0.128515, 0.315661, 0.117057, 0.097408, 0.098216, 0.098254, 0.074325, 0.075381, 0.041027, 0.06987]"
C=Cc1cc2cccnc2n1S(=O)(=O)c1ccccc1,"[-0.28896, -0.109225, 0.206747, -0.287806, -0.000533, -0.085717, -0.178568, 0.086315, -0.371834, 0.282373, -0.297636, 1.148791, -0.536259, -0.54765, -0.122157, -0.06711, -0.094139, -0.054856, -0.088201, -0.055568, 0.134342, 0.135925, 0.126383, 0.149013, 0.121744, 0.116703, 0.084067, 0.12128, 0.117911, 0.113292, 0.1181, 0.12323]"
O=C(n1nnc2ccccc12)C(Cl)(Cl)Cl,"[-0.391745, 0.441461, -0.03831, -0.056774, -0.192614, 0.102225, -0.120771, -0.096557, -0.06626, -0.149987, 0.105844, 0.190713, -0.07413, -0.074817, -0.079088, 0.133796, 0.116249, 0.117136, 0.133628]"
COc1cc(C(C)(CN)C(C)C)cc(OC)c1OC,"[-0.128904, -0.201954, 0.177462, -0.293051, 0.092208, 0.077207, -0.375472, 0.015557, -0.682868, 0.07853, -0.357692, -0.363345, -0.301073, 0.180512, -0.201506, -0.128294, -0.002816, -0.217687, -0.141486, 0.096043, 0.0889, 0.100447, 0.121818, 0.112609, 0.11137, 0.102179, 0.061775, 0.06099, 0.272548, 0.280243, 0.044675, 0.098739, 0.10185, 0.103294, 0.104178, 0.108206, 0.103709, 0.119045, 0.087723, 0.096693, 0.099576, 0.095277, 0.106927, 0.095857]"
O=C(O)c1ccc(-c2c(F)ccc(F)c2F)[nH]c1=O,"[-0.583023, 0.66491, -0.525297, -0.249631, 0.034845, -0.260876, 0.289732, -0.213917, 0.274869, -0.138979, -0.211909, -0.153558, 0.164249, -0.128219, 0.173259, -0.111168, -0.367142, 0.548414, -0.551729, 0.417455, 0.131474, 0.146926, 0.155108, 0.15236, 0.341847]"
O=C(CC1CCCO1)Nc1c(N2CCCC2)cccc1N1CCCC1,"[-0.559054, 0.581148, -0.349205, 0.225159, -0.195825, -0.154141, 0.07528, -0.332956, -0.433613, 0.065893, 0.11357, -0.208376, -0.028684, -0.143026, -0.141849, -0.020307, -0.204873, -0.078413, -0.198567, 0.114034, -0.205018, -0.022766, -0.147138, -0.146806, -0.019824, 0.114916, 0.124394, 0.04224, 0.079331, 0.082247, 0.081049, 0.074975, 0.051704, 0.03828, 0.297801, 0.059597, 0.075993, 0.074245, 0.068433, 0.075241, 0.073689, 0.079985, 0.054763, 0.111342, 0.1029, 0.113353, 0.069516, 0.052981, 0.067379, 0.071307, 0.067243, 0.073853, 0.084302, 0.052301]"
COCCC(C)NC(c1ccccc1)c1ccco1,"[-0.126741, -0.272133, 0.070053, -0.234789, 0.206486, -0.382018, -0.470619, 0.051153, 0.061196, -0.150148, -0.091031, -0.112679, -0.094685, -0.126512, 0.184422, -0.248024, -0.202134, 0.008884, -0.170956, 0.097526, 0.075231, 0.075621, 0.043049, 0.05985, 0.076516, 0.089704, 0.041014, 0.108712, 0.112396, 0.107789, 0.248542, 0.049369, 0.104448, 0.099858, 0.101829, 0.100668, 0.100904, 0.151037, 0.13991, 0.116303]"
CN(Cc1nccn1C)C1(CN)CCN(C2CC2)C1,"[-0.228793, -0.18656, -0.104552, 0.245794, -0.472785, -0.053196, -0.163586, 0.04858, -0.223166, 0.169076, -0.0181, -0.659877, -0.213848, -0.014427, -0.212636, 0.087266, -0.25784, -0.261015, -0.109891, 0.080293, 0.092496, 0.103006, 0.093951, 0.089329, 0.112756, 0.126307, 0.108259, 0.104131, 0.120063, 0.059889, 0.07122, 0.270662, 0.271842, 0.089934, 0.091153, 0.041054, 0.064407, 0.050105, 0.118497, 0.110994, 0.108369, 0.117195, 0.064797, 0.068843]"
FC(F)(F)c1nc2ccccc2nc1N1CCC2(CC1)OCCO2,"[-0.24476, 0.743216, -0.241654, -0.247645, -0.04623, -0.281151, 0.163634, -0.147143, -0.078374, -0.067086, -0.162589, 0.182119, -0.347907, 0.301293, -0.261302, -0.002051, -0.279419, 0.472154, -0.281826, 0.011809, -0.352592, 0.040058, 0.043744, -0.359178, 0.126263, 0.114383, 0.114214, 0.129101, 0.079672, 0.068478, 0.103008, 0.112832, 0.114471, 0.105912, 0.064441, 0.056885, 0.072724, 0.054823, 0.058264, 0.067411]"
Cc1nnc(SCc2ccco2)c(C(=O)O)c1C,"[-0.400588, 0.227333, -0.215167, -0.192867, 0.136948, -0.113826, -0.206938, 0.216138, -0.245365, -0.205452, 0.026693, -0.161836, -0.135073, 0.659056, -0.513112, -0.535269, 0.108537, -0.371717, 0.135169, 0.137643, 0.13551, 0.12634, 0.143431, 0.150653, 0.143307, 0.119088, 0.428923, 0.134138, 0.12851, 0.139793]"
Cc1cccc(OCCCCn2nnc(CN)c2C)c1,"[-0.377289, 0.181499, -0.200418, -0.078069, -0.237496, 0.252632, -0.302503, 0.075137, -0.155267, -0.14741, -0.047473, 0.099031, -0.205278, -0.318159, 0.027134, 0.033829, -0.697333, 0.103528, -0.379013, -0.283663, 0.120073, 0.120717, 0.120854, 0.112183, 0.109771, 0.133033, 0.057949, 0.057508, 0.08738, 0.090346, 0.084513, 0.080454, 0.101485, 0.096336, 0.079831, 0.079102, 0.286967, 0.287106, 0.141636, 0.135017, 0.13774, 0.136584]"
CCC(O)c1c(-c2ccccc2OC)nc2ccccn12,"[-0.318706, -0.165694, 0.218765, -0.559107, -0.041526, 0.129413, -0.054394, -0.106213, -0.13734, -0.070791, -0.243547, 0.22123, -0.19984, -0.128435, -0.510424, 0.282473, -0.19564, -0.082304, -0.17723, 0.001923, 0.026201, 0.095114, 0.106091, 0.102255, 0.081163, 0.080504, 0.045483, 0.372637, 0.115355, 0.105137, 0.105253, 0.117071, 0.107537, 0.094301, 0.098237, 0.138657, 0.112562, 0.124367, 0.109463]"
Fc1c2c(ncnc2N)n([C@@H]2O[C@](N=[N+]=[N-])(CO)[C@@H](O)[C@@H]2F)c1,"[-0.13073, 0.216001, -0.305139, 0.319017, -0.484426, 0.280818, -0.520019, 0.489716, -0.652193, -0.096546, 0.231077, -0.344531, 0.307269, -0.34971, 0.418188, -0.246816, 0.006196, -0.509078, 0.071585, -0.529739, 0.110265, -0.182026, -0.197154, 0.075358, 0.347793, 0.350158, 0.075986, 0.080435, 0.092605, 0.377692, 0.079961, 0.393666, 0.079404, 0.144922]"
CCc1ncnc(OC(=O)N2CCOCC2)c1Cl,"[-0.313395, -0.146484, 0.272154, -0.38414, 0.269141, -0.418813, 0.400301, -0.336063, 0.665575, -0.571663, -0.218663, -0.056829, 0.037365, -0.292405, 0.034476, -0.057731, -0.089877, -0.045698, 0.10486, 0.103823, 0.10573, 0.100248, 0.099322, 0.089043, 0.076532, 0.105703, 0.082722, 0.056657, 0.084608, 0.057823, 0.104277, 0.081404]"
Cc1c(O)cccc1OCC(=O)NC(C)C(C)C,"[-0.349638, -0.098221, 0.278042, -0.494489, -0.262786, -0.055358, -0.291836, 0.222672, -0.198265, -0.074863, 0.543823, -0.566343, -0.462437, 0.178135, -0.398705, 0.068296, -0.362663, -0.363932, 0.134556, 0.114531, 0.112177, 0.395791, 0.127, 0.103681, 0.114967, 0.098408, 0.098395, 0.310214, 0.046492, 0.117439, 0.113678, 0.115437, 0.052296, 0.103565, 0.108177, 0.10932, 0.105786, 0.100109, 0.106548]"
CC1=[N+](C2CCCCC2)C(N)C(C2N=c3ccccc3=N2)C1C,"[-0.427232, 0.347709, -0.089677, 0.129838, -0.180632, -0.124249, -0.128299, -0.122803, -0.17681, 0.251807, -0.667379, -0.123522, 0.202317, -0.398678, 0.214971, -0.150167, -0.041933, -0.044133, -0.146403, 0.213161, -0.377501, -0.04073, -0.349594, 0.164582, 0.144295, 0.171907, 0.064811, 0.084427, 0.100121, 0.06308, 0.092196, 0.086726, 0.080971, 0.057741, 0.090351, 0.080329, 0.10065, 0.076352, 0.315009, 0.300215, 0.09894, 0.088997, 0.125674, 0.116759, 0.11713, 0.127671, 0.104252, 0.142915, 0.114686, 0.119155]"
O=C(O)Cc1c(C(=O)O)oc2c(F)cc(F)cc12,"[-0.554219, 0.712955, -0.546783, -0.30088, 0.042854, 0.007447, 0.619123, -0.537516, -0.526769, -0.138759, 0.073266, 0.244445, -0.125394, -0.339675, 0.318469, -0.153689, -0.267016, -0.002388, 0.42398, 0.141967, 0.146989, 0.430351, 0.177309, 0.153938]"
Cc1nn2ccccc2c1C(=O)Nc1ccc2c(c1)OCCO2,"[-0.390042, 0.261201, -0.404379, 0.18964, -0.017362, -0.159078, -0.07177, -0.157958, 0.141368, -0.31945, 0.56332, -0.532346, -0.418091, 0.247613, -0.209144, -0.174666, 0.115687, 0.159574, -0.314232, -0.242084, 0.017069, 0.012098, -0.24568, 0.141694, 0.13412, 0.133668, 0.129549, 0.12921, 0.119411, 0.13671, 0.284548, 0.125744, 0.130974, 0.144182, 0.093757, 0.074442, 0.075401, 0.095304]"
Clc1sn(-c2ccc(C(=O)C)cc2)c(=O)c1,"[-0.002168, 0.09973, 0.116451, -0.189634, 0.225986, -0.186156, -0.063665, -0.0749, 0.509152, -0.495561, -0.469523, -0.077141, -0.202675, 0.528065, -0.498119, -0.330507, 0.137702, 0.116572, 0.14543, 0.141541, 0.145314, 0.114255, 0.122753, 0.187098]"
Clc1cc(/C=C/C2=NC3N(C)C(=O)N(C)C(=O)C3N2C)ccc1,"[-0.137491, 0.163318, -0.208313, 0.115552, -0.081615, -0.181944, 0.366378, -0.499998, 0.21203, -0.2318, -0.191151, 0.575546, -0.547845, -0.212964, -0.205674, 0.496945, -0.491834, -0.096827, -0.155364, -0.216453, -0.150315, -0.066984, -0.161301, 0.136861, 0.118648, 0.137342, 0.057276, 0.116213, 0.114059, 0.101179, 0.124219, 0.11376, 0.118737, 0.098335, 0.115492, 0.09579, 0.105149, 0.111285, 0.115665, 0.128094]"
COC(=O)C1CCCCC1(C)NS(=O)(=O)c1cn(C)c(C)n1,"[-0.129758, -0.221964, 0.600225, -0.556536, -0.186754, -0.127066, -0.128658, -0.113437, -0.204951, 0.339165, -0.442282, -0.599328, 1.194653, -0.6044, -0.610403, -0.060009, -0.099597, 0.030885, -0.224177, 0.346154, -0.416817, -0.447057, 0.104433, 0.109879, 0.10512, 0.104742, 0.08326, 0.080775, 0.0667, 0.061985, 0.069768, 0.062217, 0.092924, 0.094928, 0.125532, 0.132182, 0.118043, 0.29185, 0.151827, 0.134485, 0.118024, 0.121237, 0.138134, 0.138811, 0.155257]"
N[C@H]1C[C@@H]2CC[C@H](C1)N2c1cc(F)c(F)cc1F,"[-0.727234, 0.227095, -0.239999, 0.130245, -0.18439, -0.184582, 0.127078, -0.254793, -0.236628, 0.08378, -0.283192, 0.170691, -0.136269, 0.179737, -0.135533, -0.329008, 0.212944, -0.138498, 0.283937, 0.285294, 0.036167, 0.088106, 0.084551, 0.059122, 0.085524, 0.081542, 0.083941, 0.078713, 0.059302, 0.083183, 0.08403, 0.147001, 0.178143]"
C[C@H](N)Cc1c2c(c(C(F)(F)F)c3c1OCC3)OCC2,"[-0.404997, 0.260199, -0.733343, -0.203859, 0.001119, -0.05827, 0.20208, -0.301197, 0.799848, -0.250694, -0.26256, -0.263236, 0.008817, 0.127536, -0.253455, 0.078864, -0.18863, -0.252456, 0.074961, -0.177862, 0.104252, 0.110002, 0.104799, 0.040473, 0.284779, 0.287161, 0.093414, 0.092573, 0.069819, 0.06877, 0.101136, 0.101577, 0.070598, 0.074207, 0.095749, 0.097825]"
CCOC(=O)CN1Cc2c(ccc(Cl)c2Cl)N=C1N,"[-0.36505, 0.121957, -0.286115, 0.597891, -0.521068, -0.169819, -0.154748, -0.018547, -0.065067, 0.226686, -0.165478, -0.141175, 0.064576, -0.126983, 0.047453, -0.099111, -0.601564, 0.542509, -0.696717, 0.118304, 0.120143, 0.117553, 0.071595, 0.07091, 0.126971, 0.125427, 0.080257, 0.071988, 0.122117, 0.128972, 0.33819, 0.317942]"
CCc1n[nH]c(CN2CCc3[nH]c4ccccc4c3C2)c1C,"[-0.318432, -0.119115, 0.132004, -0.361298, -0.150575, 0.088953, -0.073706, -0.217207, -0.021442, -0.210543, 0.162158, -0.344868, 0.164621, -0.203866, -0.114991, -0.138644, -0.134101, -0.03256, -0.133683, -0.032512, -0.072604, -0.328859, 0.09781, 0.098397, 0.103933, 0.080825, 0.087752, 0.301093, 0.087504, 0.064078, 0.071708, 0.0697, 0.102147, 0.086077, 0.314437, 0.11776, 0.100007, 0.09962, 0.102912, 0.079119, 0.064742, 0.110243, 0.115707, 0.105701]"
CCOC(=O)c1cccc2nc(-c3ccccc3F)n(N)c12,"[-0.363774, 0.122154, -0.279346, 0.575573, -0.534538, -0.142549, -0.097821, -0.120614, -0.122313, 0.148568, -0.483236, 0.274095, -0.106411, -0.080252, -0.120832, -0.052906, -0.22886, 0.269837, -0.147957, 0.086008, -0.558059, 0.051995, 0.116101, 0.11743, 0.115222, 0.066753, 0.064547, 0.113815, 0.112396, 0.12633, 0.119069, 0.111732, 0.111614, 0.143874, 0.286577, 0.305778]"
O=C1CC(NS(=O)(=O)c2cccc(F)c2)CN1,"[-0.608743, 0.585058, -0.334682, 0.192511, -0.594065, 1.159038, -0.577543, -0.571765, -0.074166, -0.108503, -0.047261, -0.201662, 0.311002, -0.15744, -0.218383, -0.023413, -0.424184, 0.138525, 0.136356, 0.060413, 0.32834, 0.12825, 0.122665, 0.149142, 0.153772, 0.074088, 0.076003, 0.326647]"
COc1ccc(-c2cc3n(c2)CCn2cccc2-3)cc1,"[-0.129406, -0.221131, 0.255523, -0.218873, -0.117601, 0.046319, -0.008821, -0.295926, 0.066875, -0.009777, -0.16208, -0.040523, -0.050366, 0.006218, -0.117167, -0.209156, -0.2437, 0.056627, -0.114102, -0.245941, 0.104672, 0.094135, 0.09457, 0.126599, 0.109335, 0.13658, 0.122495, 0.08055, 0.102388, 0.104767, 0.081158, 0.118295, 0.125193, 0.133122, 0.102679, 0.116467]"
[S@+](O)(c1ccccc1)[C@H]([C@@H](O)C(=O)NO)CCCC,"[0.649937, -0.500679, -0.076879, -0.102371, -0.066278, -0.062254, -0.065739, -0.099158, -0.158673, 0.107831, -0.501003, 0.419537, -0.52522, -0.164261, -0.343835, -0.168196, -0.133215, -0.068356, -0.329723, 0.406421, 0.124253, 0.126874, 0.124089, 0.127587, 0.130753, 0.136538, 0.091628, 0.385333, 0.336633, 0.385358, 0.09954, 0.101537, 0.083595, 0.07819, 0.073049, 0.06901, 0.103342, 0.101446, 0.103359]"
COc1ncccc1N(C)C(=O)C(C)OC1CCCC(C)C1,"[-0.12858, -0.20122, 0.326382, -0.419252, 0.095421, -0.180202, -0.088938, 0.032334, -0.147219, -0.225235, 0.446152, -0.517178, 0.123207, -0.379323, -0.321311, 0.214499, -0.203064, -0.111746, -0.166414, 0.09524, -0.368655, -0.238326, 0.09975, 0.098834, 0.10432, 0.08534, 0.12014, 0.129629, 0.121862, 0.096949, 0.106944, 0.04839, 0.117841, 0.124699, 0.122058, 0.041764, 0.077772, 0.082742, 0.063771, 0.068968, 0.073663, 0.070008, 0.040753, 0.100256, 0.102792, 0.10359, 0.069589, 0.091004]"
O=C1c2c(O)c(OC)c(O)cc2C(=O)C2=C1OC(C)C2(C)C,"[-0.416626, 0.373564, -0.200617, 0.251054, -0.431564, -0.004562, -0.203289, -0.133839, 0.264231, -0.457159, -0.265709, -0.012206, 0.404707, -0.460149, -0.210612, 0.151855, -0.223894, 0.205765, -0.399751, 0.175483, -0.382462, -0.388676, 0.392253, 0.107962, 0.097241, 0.095236, 0.409213, 0.136532, 0.055559, 0.126528, 0.125518, 0.126436, 0.114216, 0.120481, 0.111025, 0.119377, 0.115819, 0.111057]"
COc1ccc(C=Cc2ccnc(N)c2)cc1OC,"[-0.135132, -0.183486, 0.14431, -0.220298, -0.144009, 0.087797, -0.114165, -0.154723, 0.166508, -0.257841, 0.114164, -0.467798, 0.451917, -0.692522, -0.321837, -0.252377, 0.15656, -0.202879, -0.128528, 0.110028, 0.098179, 0.098672, 0.118127, 0.108434, 0.106975, 0.107929, 0.113772, 0.080598, 0.337958, 0.3353, 0.129805, 0.131895, 0.095563, 0.090628, 0.090477]"
O1C2=C([C@@H]3[C@](C)([C@H]4[C@@]5(C[C@](O)(CO)[C@@H](C5)CC4)CC3)CC2)CC1,"[-0.296806, 0.181262, -0.114947, -0.022336, 0.130378, -0.379106, -0.069684, 0.137462, -0.276551, 0.302395, -0.597758, 0.012508, -0.541223, -0.048497, -0.211939, -0.144208, -0.144739, -0.178209, -0.147082, -0.173868, -0.182545, -0.17874, 0.07581, 0.046422, 0.100418, 0.111451, 0.103215, 0.045035, 0.096647, 0.089686, 0.372769, 0.05882, 0.052335, 0.377804, 0.068887, 0.082121, 0.082857, 0.071376, 0.066595, 0.07079, 0.059777, 0.071612, 0.069519, 0.072491, 0.07555, 0.072874, 0.075868, 0.09698, 0.088355, 0.081846, 0.080612, 0.062949, 0.062761]"
Cc1ccc2nc(Cl)c(C3NC(=O)C4CC(O)CN34)cc2c1,"[-0.378719, 0.16408, -0.136417, -0.157393, 0.205903, -0.40097, 0.26714, -0.107463, -0.070552, 0.216412, -0.455019, 0.537004, -0.577198, 0.015338, -0.234231, 0.266377, -0.581831, -0.089499, -0.253007, -0.112339, 0.038989, -0.212323, 0.120415, 0.121848, 0.121442, 0.115967, 0.122822, 0.05598, 0.328312, 0.082534, 0.102066, 0.097787, 0.024936, 0.37583, 0.075856, 0.074822, 0.117803, 0.117298]"
Clc1c(NC(=O)/C(C(=O)C)=C\N(C)C)ccc(Cl)c1,"[-0.084124, 0.095985, 0.172143, -0.459391, 0.541935, -0.568658, -0.34445, 0.51625, -0.508912, -0.467908, 0.068606, 0.064829, -0.232736, -0.240115, -0.132179, -0.161675, 0.16661, -0.132709, -0.221433, 0.299319, 0.136284, 0.14481, 0.143645, 0.092124, 0.121536, 0.126426, 0.110964, 0.111203, 0.122607, 0.115251, 0.128636, 0.128172, 0.146955]"
N#Cc1c(Cl)csc1NC(=O)Cc1ccc(-n2cccn2)cc1,"[-0.437908, 0.292373, -0.154255, 0.123975, -0.066045, -0.273904, 0.10732, 0.172341, -0.385198, 0.601194, -0.516987, -0.316349, 0.113382, -0.126308, -0.157201, 0.146461, 0.14178, -0.076535, -0.234271, 0.004841, -0.310999, -0.173378, -0.126076, 0.187786, 0.335965, 0.127719, 0.131974, 0.115422, 0.118226, 0.130341, 0.144056, 0.12089, 0.120275, 0.119095]"
Cc1cnn(C)c1C(=O)N=c1sc2ccccc2n1C,"[-0.351114, 0.07008, -0.108747, -0.312656, 0.218613, -0.244498, -0.109781, 0.538525, -0.52693, -0.522798, 0.316889, 0.000361, -0.028388, -0.118746, -0.110271, -0.086131, -0.182925, 0.13135, -0.04999, -0.202653, 0.115397, 0.120411, 0.115579, 0.12671, 0.121268, 0.126131, 0.120826, 0.124796, 0.11215, 0.110154, 0.121969, 0.120362, 0.12553, 0.118524]"
Cc1cc(NC(=O)C2CC2c2ccco2)ccc1C(=O)O,"[-0.387777, 0.16656, -0.258025, 0.267438, -0.425896, 0.571219, -0.525723, -0.177843, -0.228036, -0.084801, 0.203255, -0.269476, -0.203216, 0.005296, -0.160215, -0.212122, -0.071147, -0.176524, 0.65179, -0.534504, -0.54736, 0.134408, 0.122958, 0.125755, 0.137312, 0.315733, 0.119852, 0.129897, 0.129297, 0.119111, 0.152441, 0.141778, 0.113561, 0.123696, 0.118775, 0.412535]"
NC(C(=O)O)c1ccc2ccccc2c1Br,"[-0.667668, 0.031227, 0.6534, -0.543047, -0.544128, 0.018872, -0.108555, -0.137645, 0.083092, -0.137854, -0.093989, -0.086292, -0.134624, 0.02676, 0.017227, -0.10327, 0.29371, 0.296454, 0.060818, 0.423911, 0.111345, 0.114093, 0.10973, 0.108405, 0.110452, 0.097575]"
CC(C)NC(C)(Cn1ncc2ccccc12)C(=O)O,"[-0.397995, 0.260658, -0.389285, -0.497755, 0.153187, -0.411526, -0.115208, 0.103956, -0.287048, -0.065976, -0.033266, -0.119373, -0.133514, -0.094115, -0.153377, 0.095916, 0.620807, -0.521252, -0.52499, 0.109585, 0.113708, 0.112636, 0.040737, 0.112094, 0.105168, 0.106769, 0.251436, 0.123924, 0.122402, 0.124664, 0.104149, 0.102396, 0.124413, 0.108837, 0.101652, 0.103434, 0.120864, 0.421291]"
Cn1ccnc1N1CCN(C(=O)C2CC2c2ccco2)CC1,"[-0.214193, 0.007577, -0.160864, -0.048383, -0.48106, 0.328995, -0.251707, -0.034384, -0.04597, -0.166551, 0.499038, -0.577327, -0.156348, -0.23382, -0.080049, 0.212204, -0.267821, -0.203003, 0.001044, -0.160165, -0.04585, -0.039935, 0.12039, 0.114452, 0.107078, 0.128004, 0.115192, 0.069252, 0.088026, 0.090219, 0.072615, 0.11331, 0.124048, 0.125256, 0.111957, 0.148556, 0.138246, 0.112221, 0.078885, 0.101396, 0.092856, 0.066612]"
C#CCNC1CCc2ccc(OC(=O)N(C)CC)cc21,"[-0.405549, 0.016583, 0.037299, -0.45672, 0.12849, -0.169946, -0.164216, 0.052059, -0.130877, -0.215358, 0.268435, -0.308742, 0.6574, -0.587832, -0.185247, -0.214112, 0.026822, -0.359902, -0.240319, 0.003217, 0.248686, 0.098604, 0.077716, 0.254122, 0.055456, 0.082342, 0.084294, 0.082432, 0.084236, 0.108249, 0.131192, 0.119842, 0.099038, 0.107691, 0.073298, 0.073832, 0.115421, 0.107481, 0.111032, 0.133551]"
O=C(O)CC(O)(CSCc1ccc(Cl)cc1Cl)C(=O)O,"[-0.570773, 0.706202, -0.567542, -0.371241, 0.260439, -0.55238, -0.255377, -0.130455, -0.180207, 0.04813, -0.101173, -0.168781, 0.170961, -0.129817, -0.223776, 0.12338, -0.113144, 0.595674, -0.52269, -0.512704, 0.406797, 0.153908, 0.159459, 0.386665, 0.120653, 0.138713, 0.12995, 0.117431, 0.131838, 0.140893, 0.153269, 0.4557]"
S1C(=O)N(N(N=O)C)C(=O)C(c2ccccc2)(c2ccccc2)C1,"[-0.054507, 0.444649, -0.435499, -0.20198, 0.154941, 0.080643, -0.283297, -0.284297, 0.481434, -0.435547, -0.028851, 0.060402, -0.149121, -0.091129, -0.105077, -0.085904, -0.118432, 0.045456, -0.130627, -0.081483, -0.099046, -0.073441, -0.14465, -0.193788, 0.143574, 0.135464, 0.138278, 0.10893, 0.102066, 0.106594, 0.104375, 0.113571, 0.105658, 0.105421, 0.104999, 0.109864, 0.087619, 0.12204, 0.140697]"
Cc1c(CO)c2ccccc2n1C(=O)OC(C)(C)C,"[-0.386492, 0.20698, -0.120193, 0.121491, -0.551584, -0.022155, -0.133972, -0.11946, -0.109578, -0.186346, 0.137915, -0.224101, 0.702192, -0.544485, -0.338141, 0.455593, -0.441801, -0.442075, -0.425471, 0.135159, 0.127385, 0.13009, 0.04254, 0.053473, 0.364277, 0.102836, 0.100792, 0.102979, 0.114553, 0.126401, 0.128787, 0.129469, 0.127504, 0.128593, 0.129226, 0.125871, 0.125686, 0.126063]"
[S+](O)(c1cc(OC)c(OC)c(OC)c1)c1ccc(OC)cc1,"[0.602957, -0.528834, -0.058289, -0.253081, 0.173016, -0.172707, -0.137099, 0.084866, -0.137428, -0.134751, 0.18012, -0.171846, -0.133649, -0.22425, -0.088941, -0.050191, -0.224151, 0.296711, -0.185062, -0.138267, -0.193367, -0.065804, 0.446667, 0.132832, 0.10653, 0.120958, 0.107439, 0.102795, 0.107515, 0.107237, 0.101419, 0.102227, 0.102939, 0.144766, 0.13289, 0.139693, 0.121179, 0.107992, 0.108841, 0.147275, 0.118853]"
COCc1nc2cc(Br)cnc2n1CC#N,"[-0.141037, -0.239792, -0.028602, 0.282148, -0.460325, 0.135216, -0.14349, 0.0498, -0.116695, 0.054024, -0.356465, 0.216338, -0.105609, -0.050986, 0.304639, -0.428325, 0.109802, 0.092067, 0.085674, 0.098401, 0.103224, 0.150506, 0.104172, 0.145549, 0.139764]"
O=C(O)C=C(Cc1ccccc1)c1ccccc1F,"[-0.558649, 0.698781, -0.563065, -0.344444, 0.177845, -0.231692, 0.108157, -0.153358, -0.086701, -0.108995, -0.089879, -0.145184, -0.078257, -0.063253, -0.125333, -0.064332, -0.235767, 0.258625, -0.156944, 0.418385, 0.149944, 0.111307, 0.110742, 0.10467, 0.101544, 0.100792, 0.101226, 0.1046, 0.106482, 0.107754, 0.106944, 0.138056]"
N#Cc1nn(-c2ccc(Cl)cc2)c(=O)cc1Cl,"[-0.387873, 0.249627, 0.081889, -0.160172, 0.04941, 0.126276, -0.116765, -0.145476, 0.160157, -0.126408, -0.142262, -0.131664, 0.482751, -0.503268, -0.272485, 0.135986, -0.029742, 0.136213, 0.13878, 0.135996, 0.13451, 0.184521]"
Fc1c(C(O)(C(n2ncnc2)C)Cn2ncnc2)ccc(F)c1,"[-0.137272, 0.310194, -0.152868, 0.262105, -0.563216, 0.091627, 0.101725, -0.328479, 0.134547, -0.433394, 0.105566, -0.383889, -0.158997, 0.147476, -0.32176, 0.154463, -0.419757, 0.092769, -0.061799, -0.249943, 0.335037, -0.156621, -0.361222, 0.35682, 0.08821, 0.120423, 0.134421, 0.131428, 0.116624, 0.129328, 0.118504, 0.110952, 0.125286, 0.134574, 0.105386, 0.147367, 0.174384]"
CN1CCC(=C2c3ccccc3CCn3c(C(=O)O)cnc32)CC1,"[-0.234464, -0.195915, -0.022015, -0.200966, 0.121267, -0.137862, 0.030105, -0.131225, -0.103355, -0.099591, -0.154539, 0.062244, -0.191878, -0.010545, -0.024615, -0.105565, 0.621661, -0.574735, -0.54169, 0.004748, -0.427067, 0.277514, -0.200525, -0.005788, 0.072172, 0.101016, 0.095333, 0.052935, 0.077769, 0.093511, 0.094116, 0.111368, 0.103025, 0.103414, 0.107306, 0.093586, 0.106603, 0.091015, 0.084355, 0.423279, 0.127348, 0.099826, 0.098627, 0.057544, 0.050652]"
CC1COc2cc(Cl)c(N)c(Cl)c2N(C)C1=O,"[-0.340411, -0.089269, 0.051576, -0.270158, 0.166075, -0.250428, 0.051897, -0.105801, 0.183596, -0.644246, -0.032588, -0.065341, 0.018017, -0.142682, -0.211849, 0.494624, -0.527483, 0.11215, 0.117809, 0.110838, 0.086279, 0.082163, 0.065201, 0.155771, 0.326278, 0.323344, 0.116535, 0.100398, 0.117706]"
Cc1nn(-c2ccccc2)c(CSc2nnnn2C)c1C#N,"[-0.384895, 0.252141, -0.347865, 0.101546, 0.138566, -0.16236, -0.076085, -0.092869, -0.072874, -0.156619, 0.132676, -0.201184, -0.014125, 0.162219, -0.307912, -0.078086, -0.167809, 0.152685, -0.247879, -0.186419, 0.308058, -0.461387, 0.141094, 0.138224, 0.138135, 0.131879, 0.114459, 0.111883, 0.114634, 0.131692, 0.125298, 0.148746, 0.135658, 0.131975, 0.1468]"
COc1cc2oc(=O)c(CC(C)O)c(C)c2cc1Cl,"[-0.129972, -0.187346, 0.236771, -0.33721, 0.275195, -0.250414, 0.55279, -0.529501, -0.141288, -0.200621, 0.304322, -0.42117, -0.588086, 0.156341, -0.376691, -0.095577, -0.151048, 0.027158, -0.110337, 0.106145, 0.105159, 0.117196, 0.154511, 0.096503, 0.105061, 0.022084, 0.116541, 0.115947, 0.117247, 0.380766, 0.129012, 0.137988, 0.136492, 0.126032]"
CC(C)(O)c1c2ccccc2nn1-c1ccccc1,"[-0.440988, 0.401884, -0.440223, -0.555406, 0.003878, -0.061152, -0.105494, -0.129563, -0.096464, -0.166291, 0.158816, -0.401693, 0.127091, 0.145024, -0.148451, -0.077519, -0.094675, -0.079577, -0.159563, 0.124965, 0.114577, 0.126241, 0.128029, 0.123725, 0.119436, 0.375523, 0.102261, 0.101539, 0.100725, 0.118425, 0.128051, 0.1112, 0.108586, 0.111762, 0.125322]"
O=C(CCN1C(=O)CC1c1ccco1)N1CCOCC1,"[-0.574906, 0.510141, -0.287403, 0.016697, -0.214743, 0.519836, -0.540627, -0.330888, 0.05964, 0.157708, -0.22413, -0.19226, 0.032975, -0.158117, -0.184267, -0.052304, 0.041645, -0.305689, 0.043506, -0.065098, 0.127504, 0.104294, 0.084215, 0.081846, 0.138933, 0.136879, 0.081224, 0.151125, 0.141615, 0.113869, 0.072849, 0.095859, 0.079496, 0.053003, 0.043239, 0.076741, 0.076325, 0.089267]"
CC(=O)Cc1c(C(=O)O)c(C)nn1-c1ccccc1,"[-0.482001, 0.586222, -0.507563, -0.347144, 0.194868, -0.342392, 0.686735, -0.572944, -0.545862, 0.258851, -0.404211, -0.38176, 0.090843, 0.148093, -0.157121, -0.084089, -0.101442, -0.076848, -0.1697, 0.144013, 0.15781, 0.159937, 0.156537, 0.146508, 0.405964, 0.140478, 0.140098, 0.149431, 0.1285, 0.118769, 0.113798, 0.11622, 0.129402]"
COc1ccccc1-c1noc2ncn(C(C)C(=O)O)c(=O)c12,"[-0.129838, -0.198543, 0.240627, -0.234637, -0.055657, -0.137666, -0.091937, -0.072793, 0.209062, -0.248202, -0.07863, 0.388723, -0.446679, 0.256877, -0.150341, 0.027705, -0.375433, 0.643745, -0.534212, -0.541377, 0.516555, -0.500016, -0.299977, 0.109304, 0.093885, 0.101938, 0.125316, 0.109389, 0.109194, 0.111248, 0.102627, 0.112313, 0.123643, 0.13761, 0.141072, 0.435108]"
OCCc1nc2cccc(F)c2n1C1(c2ccccc2)CC1,"[-0.561826, 0.141331, -0.24265, 0.341836, -0.490955, 0.170644, -0.188916, -0.080024, -0.256224, 0.221395, -0.145343, -0.031725, -0.129709, 0.194566, 0.026269, -0.128453, -0.090406, -0.104119, -0.091582, -0.140413, -0.259029, -0.273208, 0.376396, 0.044384, 0.048337, 0.113011, 0.110982, 0.12429, 0.105751, 0.140339, 0.103682, 0.106184, 0.104582, 0.105484, 0.106771, 0.131621, 0.135074, 0.126872, 0.134781]"
O=C(O)C(=O)C[C@H](O)[C@@H](O)COP(=O)(O)O,"[-0.539378, 0.57349, -0.531233, 0.404997, -0.455085, -0.331018, 0.218897, -0.557846, 0.142831, -0.528673, 0.029252, -0.468383, 1.545532, -0.855004, -0.712514, -0.690412, 0.451851, 0.146482, 0.12894, 0.071873, 0.37545, 0.060566, 0.410819, 0.092402, 0.081613, 0.466977, 0.467574]"
Nc1ccc(S(=O)(=O)Nc2nc3ccccc3o2)cc1,"[-0.647272, 0.346421, -0.227094, -0.044147, -0.195388, 1.182301, -0.552636, -0.568728, -0.574434, 0.579323, -0.556221, 0.148534, -0.168616, -0.119092, -0.111738, -0.191457, 0.167318, -0.236607, -0.041202, -0.226796, 0.348304, 0.348465, 0.133252, 0.125773, 0.350534, 0.123569, 0.105679, 0.105478, 0.135092, 0.127562, 0.133823]"
OC(C1=CCC(Cl)(Cl)C=C1)c1ccccc1,"[-0.558595, 0.178498, 0.018056, -0.104955, -0.210363, 0.328575, -0.182468, -0.204469, -0.202178, -0.078509, 0.017195, -0.136364, -0.09559, -0.103317, -0.09448, -0.140384, 0.376965, 0.04369, 0.107719, 0.126253, 0.126704, 0.133357, 0.125223, 0.106779, 0.106193, 0.103411, 0.10564, 0.107415]"
C[C@H]1c2ccccc2C[C@@H]2N[C@@]1(C)c1ccccc12,"[-0.357081, -0.015591, 0.025437, -0.143733, -0.109521, -0.104891, -0.156814, 0.064446, -0.209083, 0.132707, -0.521929, 0.242516, -0.395674, -0.015741, -0.126021, -0.106824, -0.106163, -0.137627, 0.00864, 0.1115, 0.10555, 0.109733, 0.067223, 0.099455, 0.097983, 0.096304, 0.099573, 0.088703, 0.08712, 0.062185, 0.247049, 0.116779, 0.118668, 0.120521, 0.101657, 0.098728, 0.098697, 0.105523]"
CN(C)Cc1cc(C(C)(C)C)cc(N2CCOCC2)c1O,"[-0.230283, -0.130403, -0.230313, -0.054892, -0.042535, -0.193984, 0.045746, 0.235597, -0.377413, -0.378216, -0.383647, -0.247705, 0.079303, -0.166177, -0.068266, 0.043659, -0.313348, 0.04744, -0.067989, 0.164872, -0.472564, 0.072332, 0.10035, 0.099142, 0.104217, 0.071454, 0.097163, 0.084895, 0.038179, 0.100493, 0.108015, 0.107625, 0.104568, 0.104031, 0.106201, 0.105992, 0.10597, 0.105956, 0.107694, 0.10781, 0.088606, 0.070972, 0.068155, 0.047293, 0.073499, 0.047762, 0.065063, 0.085273, 0.362408]"
O=C1N[C@H](C)CCCCCCCCC[C@H](OC)C(=O)/C=C\1,"[-0.582405, 0.56843, -0.451067, 0.204429, -0.38947, -0.195774, -0.11931, -0.121455, -0.13161, -0.124446, -0.125385, -0.119164, -0.120977, -0.175242, 0.06618, -0.264312, -0.133336, 0.411139, -0.428174, -0.191331, -0.133431, 0.310925, 0.042328, 0.11941, 0.118602, 0.116187, 0.078633, 0.07487, 0.06657, 0.064374, 0.05733, 0.0656, 0.063867, 0.069766, 0.071137, 0.056388, 0.068633, 0.062205, 0.058231, 0.06823, 0.070309, 0.069697, 0.095522, 0.079564, 0.070696, 0.086952, 0.078939, 0.105969, 0.12508, 0.140697]"
CC(=O)Nc1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1,"[-0.489298, 0.647198, -0.523934, -0.418126, 0.335315, -0.391738, -0.033255, 1.050177, -0.583853, -0.556052, -0.124742, -0.070837, -0.1532, 0.187564, -0.380237, -0.156276, -0.075506, 0.003185, -0.004556, 0.072753, 0.166192, 0.149962, 0.163365, 0.336613, 0.116558, 0.119075, 0.121829, 0.122663, 0.126741, 0.121368, 0.121049]"
c1ccc(OCCNCC2COC(c3ccccc3)CO2)cc1,"[-0.150285, -0.067991, -0.248048, 0.268484, -0.256153, 0.047168, -0.019713, -0.427495, -0.052886, 0.13885, -0.003936, -0.295291, 0.121359, 0.041315, -0.153615, -0.094106, -0.10872, -0.091001, -0.142161, -0.002386, -0.30974, -0.223148, -0.076061, 0.102479, 0.104294, 0.116702, 0.062045, 0.061493, 0.080725, 0.05453, 0.248828, 0.075279, 0.058022, 0.049491, 0.082096, 0.058211, 0.04936, 0.108088, 0.103679, 0.10162, 0.103385, 0.106595, 0.058107, 0.08888, 0.128311, 0.103341]"
CC1=NC(C)=C(C(N)=O)C(c2cccs2)C1C(N)=O,"[-0.426949, 0.367136, -0.425972, 0.26504, -0.397159, -0.21993, 0.623677, -0.686805, -0.59173, 0.003365, -0.004445, -0.177581, -0.11724, -0.19755, 0.060802, -0.234048, 0.627203, -0.696674, -0.570641, 0.138205, 0.136462, 0.143787, 0.129183, 0.12166, 0.137791, 0.332505, 0.349263, 0.086882, 0.131388, 0.124013, 0.150503, 0.117506, 0.353533, 0.34682]"
CCNC(=O)C1CN(C(=O)CC(O)(c2ccccc2)C(F)(F)F)C1,"[-0.362988, 0.084724, -0.432991, 0.541636, -0.565777, -0.139774, -0.036186, -0.182237, 0.535993, -0.545877, -0.359314, 0.158234, -0.553981, -0.001599, -0.112984, -0.094325, -0.09536, -0.090082, -0.124088, 0.707784, -0.230336, -0.238668, -0.246167, -0.039021, 0.114107, 0.110601, 0.105457, 0.055648, 0.080167, 0.30253, 0.111478, 0.086969, 0.091032, 0.146653, 0.126674, 0.380883, 0.113425, 0.105662, 0.101277, 0.104034, 0.103419, 0.095071, 0.088299]"
c1cnc2c(-c3nn4c(C5CC5)nnc4s3)cnn2c1,"[-0.212426, 0.144805, -0.350244, 0.24434, -0.170658, 0.172581, -0.255417, 0.053418, 0.231358, -0.073653, -0.207585, -0.212301, -0.299923, -0.304166, 0.150925, 0.03653, 0.045685, -0.311124, 0.143212, 0.057976, 0.150563, 0.107686, 0.105193, 0.117337, 0.11769, 0.119773, 0.117644, 0.138649, 0.142131]"
O=P(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"[-0.775028, 1.09264, -0.644207, -0.223504, -0.047128, -0.15802, 0.174349, -0.140013, -0.160342, -0.042875, -0.209444, -0.049417, -0.154922, 0.173919, -0.141438, -0.160127, -0.038303, 0.448422, 0.12334, 0.142242, 0.138576, 0.12487, 0.12603, 0.137605, 0.141553, 0.121223]"
NC(=O)c1c(N)n(C(=O)c2ccc(F)cc2)c2ccccc12,"[-0.704355, 0.618476, -0.624979, -0.355493, 0.421729, -0.611377, -0.212186, 0.53082, -0.491906, -0.066163, -0.070028, -0.217592, 0.312337, -0.162109, -0.217993, -0.072528, 0.119261, -0.177443, -0.119505, -0.107182, -0.158365, 0.039202, 0.354042, 0.324202, 0.345937, 0.34334, 0.121685, 0.149599, 0.145889, 0.127168, 0.102635, 0.107132, 0.104607, 0.101141]"
COc1ccc(C2CCCN2c2nccn3cnnc23)cc1,"[-0.131905, -0.222279, 0.258788, -0.244009, -0.112774, 0.020755, 0.089729, -0.16946, -0.133599, -0.020307, -0.111867, 0.266609, -0.424569, 0.038238, -0.147808, 0.070029, 0.032953, -0.254776, -0.275828, 0.126658, -0.113638, -0.213527, 0.094907, 0.108647, 0.094229, 0.118408, 0.106747, 0.060471, 0.083468, 0.091783, 0.087666, 0.078378, 0.073963, 0.069185, 0.104679, 0.131044, 0.138677, 0.103814, 0.126525]"
CC1CC(=O)Nc2nnc(SCC(=O)c3ccc(F)cc3)n21,"[-0.390518, 0.219192, -0.335154, 0.601723, -0.548781, -0.44129, 0.393763, -0.363823, -0.299941, 0.189398, -0.03398, -0.272706, 0.470522, -0.452329, -0.076297, -0.058405, -0.231282, 0.325712, -0.157873, -0.229674, -0.04381, -0.168072, 0.120681, 0.125772, 0.137012, 0.062639, 0.146236, 0.144199, 0.351113, 0.144908, 0.141205, 0.116599, 0.148993, 0.14878, 0.115487]"
NC(C(=O)O)(c1cc(F)cc(F)c1)C(F)(F)F,"[-0.674879, -0.032591, 0.636497, -0.5134, -0.501979, 0.111388, -0.299738, 0.348715, -0.154569, -0.362335, 0.352893, -0.154145, -0.296364, 0.722488, -0.240122, -0.24154, -0.226685, 0.318572, 0.306195, 0.436717, 0.139414, 0.17909, 0.146377]"
COc1cc(C)c(-c2noc(C(=O)O)c2C)c(C)c1,"[-0.1325, -0.210454, 0.281994, -0.323363, 0.171652, -0.371799, -0.128606, 0.133932, -0.226269, -0.038837, -0.014103, 0.628084, -0.538681, -0.533958, 0.040552, -0.346772, 0.163959, -0.373322, -0.30458, 0.109799, 0.097262, 0.098064, 0.123216, 0.124245, 0.120454, 0.122675, 0.431428, 0.125247, 0.134339, 0.132862, 0.120091, 0.122974, 0.124624, 0.135791]"
CCOC(=O)c1nc(CC(O)CN)n2ccccc12,"[-0.373109, 0.128306, -0.307144, 0.562078, -0.536544, -0.084648, -0.415052, 0.27465, -0.276965, 0.247735, -0.56367, -0.018453, -0.678049, -3.5e-05, 0.013262, -0.162802, -0.071431, -0.15889, 0.115259, 0.11528, 0.11781, 0.111735, 0.060598, 0.06252, 0.118657, 0.125609, 0.031516, 0.3507, 0.07925, 0.05349, 0.292738, 0.295356, 0.117174, 0.127937, 0.11655, 0.128582]"
CN1Cc2cc(Br)sc2C2COCC12,"[-0.231758, -0.192805, -0.050849, 0.024664, -0.21408, 0.004037, -0.068431, 0.046792, -0.050438, -0.079178, 0.030432, -0.300872, 0.010138, 0.061535, 0.102363, 0.103555, 0.081484, 0.075163, 0.093803, 0.146905, 0.082122, 0.056447, 0.071756, 0.061068, 0.072434, 0.063714]"
CN1CC(C(=O)N2CCCC(c3cc(=O)nc4n3CCC4)C2)CC1=O,"[-0.214329, -0.11544, -0.048158, -0.085846, 0.470434, -0.560718, -0.16372, -0.028951, -0.137389, -0.147231, -0.052305, 0.215033, -0.383845, 0.584556, -0.586163, -0.545014, 0.394589, -0.101397, -0.019911, -0.127259, -0.222237, -0.046349, -0.284978, 0.514897, -0.584949, 0.105671, 0.116349, 0.103375, 0.069968, 0.079644, 0.086127, 0.065377, 0.075586, 0.086404, 0.09301, 0.074297, 0.084726, 0.076055, 0.151781, 0.078598, 0.080705, 0.088527, 0.091303, 0.121699, 0.122482, 0.09793, 0.077128, 0.126976, 0.12296]"
N[C@@]1(C(=O)O)[C@@H]2C[C@H](CCc3ccccc3)[C@@H](C2)[C@@H]1C(=O)O,"[-0.711951, 0.14448, 0.606943, -0.566395, -0.495132, -0.020543, -0.202811, 0.015358, -0.161575, -0.181242, 0.115206, -0.159983, -0.098447, -0.119491, -0.096656, -0.161527, -0.016746, -0.203061, -0.193828, 0.664936, -0.563224, -0.519314, 0.298939, 0.294977, 0.417349, 0.081856, 0.081588, 0.081768, 0.049632, 0.073012, 0.075574, 0.077765, 0.078888, 0.103939, 0.101011, 0.101133, 0.100285, 0.10765, 0.069828, 0.097695, 0.087098, 0.12984, 0.415177]"
O=C(C1CN(Cc2cccs2)CC2OCCC12)N1CCCC1,"[-0.571387, 0.477046, -0.137913, -0.051273, -0.179061, -0.057628, 0.023475, -0.197551, -0.118199, -0.206891, 0.039558, -0.106148, 0.151938, -0.330306, 0.076079, -0.185444, -0.035314, -0.166596, -0.020109, -0.135398, -0.136988, -0.009784, 0.082545, 0.057041, 0.064394, 0.072887, 0.087788, 0.128783, 0.120415, 0.147387, 0.067397, 0.086021, 0.046004, 0.038955, 0.058533, 0.08756, 0.083936, 0.071019, 0.070236, 0.060226, 0.074137, 0.080575, 0.079497, 0.073489, 0.062204, 0.076866]"
Cc1cnc(C2NCCCC2NC(=O)OC(C)(C)C)n1C,"[-0.384769, 0.130635, -0.144075, -0.430715, 0.205508, 0.044199, -0.439078, 0.023187, -0.138716, -0.175135, 0.144203, -0.512973, 0.732998, -0.625925, -0.349089, 0.454463, -0.43727, -0.424192, -0.438347, -0.030379, -0.218593, 0.117852, 0.118253, 0.140025, 0.118092, 0.046653, 0.242666, 0.025549, 0.068568, 0.069711, 0.076588, 0.082524, 0.082777, 0.064876, 0.295156, 0.121668, 0.124779, 0.127315, 0.120244, 0.122986, 0.12336, 0.127752, 0.12107, 0.122655, 0.113137, 0.112371, 0.127436]"
O=c1c(C2CCCCC2)c(O)nc2n1CC(O)CS2,"[-0.553069, 0.479264, -0.286618, 0.055409, -0.157705, -0.121726, -0.123688, -0.115815, -0.158116, 0.470385, -0.459164, -0.550815, 0.321167, -0.153253, -0.100557, 0.236733, -0.56082, -0.204663, -0.041594, 0.059697, 0.071323, 0.0686, 0.061796, 0.061264, 0.064411, 0.061948, 0.062307, 0.064802, 0.066024, 0.066864, 0.410798, 0.109425, 0.100889, 0.048182, 0.394251, 0.120603, 0.131462]"
Cc1c(C(=O)NCCN(C)C)c(CC(C)C)nn1-c1ccccc1,"[-0.389758, 0.178268, -0.296796, 0.566707, -0.553429, -0.426038, 0.002424, -0.065239, -0.13644, -0.226097, -0.230936, 0.203669, -0.222104, 0.141318, -0.368712, -0.366043, -0.371542, 0.074051, 0.156276, -0.164502, -0.077292, -0.1081, -0.081403, -0.173987, 0.13423, 0.13933, 0.128937, 0.289754, 0.080572, 0.071284, 0.060501, 0.073508, 0.076238, 0.101178, 0.097322, 0.095426, 0.097251, 0.07631, 0.100642, 0.098223, 0.03116, 0.103053, 0.106281, 0.101121, 0.100272, 0.105765, 0.102499, 0.122299, 0.11077, 0.104545, 0.108758, 0.118476]"
O=C1Nc2c(cccc2)NC1C1OC(c2ccccc2)=CC1=O,"[-0.570588, 0.536878, -0.392452, 0.135085, 0.138678, -0.196741, -0.114438, -0.127106, -0.195266, -0.413975, 0.023863, 0.041131, -0.23622, 0.300978, -0.004171, -0.103304, -0.098262, -0.078071, -0.098887, -0.100558, -0.42417, 0.430433, -0.511949, 0.334378, 0.128719, 0.110764, 0.108756, 0.133125, 0.285149, 0.07969, 0.108719, 0.117722, 0.118469, 0.116148, 0.118391, 0.115559, 0.183521]"
CCCC(O)C(NC(=O)c1ccccc1)c1ccccc1,"[-0.325559, -0.069205, -0.190369, 0.207326, -0.552641, 0.051881, -0.440129, 0.533994, -0.557345, -0.04117, -0.117736, -0.096727, -0.091472, -0.091812, -0.109798, 0.061066, -0.138091, -0.092146, -0.114195, -0.094363, -0.153676, 0.097553, 0.100052, 0.095192, 0.05951, 0.067723, 0.088364, 0.077544, 0.031804, 0.375623, 0.081735, 0.284498, 0.108536, 0.109057, 0.105802, 0.10907, 0.116287, 0.107219, 0.102195, 0.102068, 0.102067, 0.100268]"
CCN(C(=O)N1CCCC1C(=O)O)c1ccccc1,"[-0.359685, 0.0282, -0.219513, 0.58642, -0.536291, -0.301, -0.013685, -0.140101, -0.164394, 0.003289, 0.645799, -0.548203, -0.538918, 0.18944, -0.194796, -0.086247, -0.124802, -0.08451, -0.172665, 0.109392, 0.111934, 0.115243, 0.077452, 0.071075, 0.063418, 0.081986, 0.081588, 0.078662, 0.087675, 0.085547, 0.094767, 0.420146, 0.117394, 0.105826, 0.103208, 0.105153, 0.121195]"
CC(C)Sc1nnc(C2COc3ccccc3O2)o1,"[-0.364933, 0.150148, -0.376402, -0.080283, 0.303211, -0.299832, -0.272327, 0.312651, 0.074483, -0.005508, -0.228957, 0.138601, -0.19564, -0.11074, -0.111694, -0.193223, 0.143941, -0.248811, -0.206292, 0.119713, 0.118072, 0.127614, 0.078305, 0.116589, 0.123697, 0.114427, 0.096807, 0.090894, 0.105871, 0.132218, 0.106003, 0.106353, 0.135045]"
ClCC(=O)Nc1c(C(=O)c2ccccc2)n2c(c1C#N)CCC2,"[-0.134243, -0.18281, 0.580573, -0.526808, -0.395179, 0.174406, -0.129886, 0.391753, -0.468628, -0.01731, -0.124142, -0.089225, -0.093157, -0.090364, -0.120095, 0.003118, 0.173772, -0.198248, 0.304964, -0.454018, -0.184681, -0.124964, -0.023144, 0.120664, 0.150247, 0.324489, 0.113759, 0.109206, 0.107464, 0.10988, 0.116233, 0.113211, 0.11388, 0.092192, 0.092378, 0.084786, 0.079926]"
O=c1[nH]nc(SCc2ccccc2Br)n1C1CC1,"[-0.591891, 0.57624, -0.258162, -0.303578, 0.196038, -0.053284, -0.17733, 0.057239, -0.132059, -0.091702, -0.077077, -0.130366, 0.056709, -0.095694, -0.195133, 0.122822, -0.254451, -0.253815, 0.338562, 0.115622, 0.1363, 0.118556, 0.110151, 0.112891, 0.121376, 0.094566, 0.121916, 0.095096, 0.118933, 0.121523]"
Cc1[nH]nc(COc2ccccc2C(C)(C)C)c1CN,"[-0.387686, 0.188487, -0.16124, -0.343815, 0.112955, 0.020735, -0.248983, 0.20018, -0.214469, -0.089889, -0.122306, -0.127649, -0.039589, 0.251022, -0.383775, -0.381759, -0.379562, -0.171043, 0.073444, -0.692676, 0.13104, 0.126504, 0.131629, 0.306055, 0.076366, 0.065896, 0.121009, 0.104143, 0.100387, 0.099933, 0.109505, 0.108979, 0.102876, 0.110288, 0.095238, 0.103368, 0.10709, 0.103541, 0.110622, 0.070098, 0.062481, 0.275422, 0.275144]"
CS(=O)c1cnc2c(c1)CCC(c1ccc(Cl)c(Cl)c1)O2,"[-0.460636, 0.583578, -0.617535, -0.122229, 0.094622, -0.404737, 0.36308, -0.033823, -0.106703, -0.145026, -0.205063, 0.17474, 0.052585, -0.117584, -0.131441, 0.086244, -0.10773, 0.098619, -0.105928, -0.194305, -0.269126, 0.165947, 0.152724, 0.161624, 0.107317, 0.121839, 0.092812, 0.098845, 0.108424, 0.101447, 0.063789, 0.122517, 0.133477, 0.137636]"
Cc1nnc(-c2ccccc2Br)nc1C#N,"[-0.407058, 0.226844, -0.155198, -0.205061, 0.318763, -0.040892, -0.091456, -0.094037, -0.058655, -0.138455, 0.095316, -0.10286, -0.316208, 0.149541, 0.268844, -0.37233, 0.145149, 0.149336, 0.149298, 0.11871, 0.115984, 0.117027, 0.127398]"
C[C@@H](N)Cn1ccc2cc(Cl)c3ncccc3c12,"[-0.404583, 0.239227, -0.72318, -0.090762, -0.003632, -0.057479, -0.25819, 0.024021, -0.173459, 0.06459, -0.140936, 0.148737, -0.352269, 0.10117, -0.150677, -0.081241, -0.022937, 0.052361, 0.115871, 0.103003, 0.113741, 0.047697, 0.272052, 0.289721, 0.088351, 0.093791, 0.120995, 0.140512, 0.138168, 0.083609, 0.120518, 0.101213]"
O([C@H]1c2c(cccc2)[C@@H]2[C@@]1(c1nc[nH]c1)C2)CCC,"[-0.315381, 0.133874, -0.031798, 0.063137, -0.152804, -0.100342, -0.117769, -0.120301, -0.100489, 0.013338, 0.121913, -0.443219, 0.133457, -0.250988, -0.137548, -0.250738, 0.070123, -0.104725, -0.329058, 0.0558, 0.109937, 0.101892, 0.101147, 0.107986, 0.106693, 0.102823, 0.325668, 0.128624, 0.125727, 0.111796, 0.044897, 0.052604, 0.073771, 0.070559, 0.099765, 0.099723, 0.099902]"
COc1cccc(SCC(=O)c2ccccc2)c1OC,"[-0.134918, -0.186132, 0.153056, -0.217534, -0.095832, -0.145741, -0.044509, -0.057256, -0.283034, 0.463331, -0.470017, -0.02632, -0.113581, -0.091181, -0.090175, -0.085398, -0.096101, 0.117616, -0.183263, -0.124657, 0.095121, 0.110156, 0.096757, 0.117142, 0.108197, 0.107338, 0.12529, 0.146261, 0.107144, 0.10334, 0.102075, 0.106621, 0.108979, 0.091287, 0.095557, 0.090381]"
CCOc1c(F)cc(C2(C)COCCN2)cc1Cl,"[-0.368615, 0.122606, -0.249973, 0.057016, 0.220829, -0.137787, -0.275746, 0.070469, 0.225289, -0.402462, -0.018428, -0.289598, 0.033, -0.026808, -0.439993, -0.215053, 0.066221, -0.086321, 0.102289, 0.111237, 0.122374, 0.057695, 0.054407, 0.13827, 0.119091, 0.123546, 0.121647, 0.052252, 0.084293, 0.046694, 0.066207, 0.079414, 0.06746, 0.249226, 0.119249]"
CC1CC(NC(=O)c2c(O)cc(F)cc2F)CC(C)O1,"[-0.41554, 0.280149, -0.262887, 0.191133, -0.450574, 0.563547, -0.563414, -0.315223, 0.372135, -0.473393, -0.417527, 0.3761, -0.151334, -0.407026, 0.354059, -0.131027, -0.269053, 0.27446, -0.414472, -0.364354, 0.115952, 0.116943, 0.106841, 0.031999, 0.091555, 0.089871, 0.06561, 0.287144, 0.411077, 0.167189, 0.178613, 0.103463, 0.088825, 0.031059, 0.113684, 0.109063, 0.115357]"
s1c(N)c(C(=O)N)c(Nc2c(=O)n(-c3ccccc3)n(C)c2C)c1,"[0.012963, 0.245839, -0.631805, -0.333567, 0.635865, -0.571327, -0.716205, 0.233076, -0.338443, -0.046266, 0.416065, -0.506606, -0.152724, 0.181092, -0.173092, -0.08234, -0.12355, -0.084821, -0.191821, -0.050967, -0.244049, 0.156604, -0.379034, -0.376913, 0.354285, 0.32365, 0.3486, 0.337937, 0.283914, 0.125266, 0.106533, 0.102612, 0.106952, 0.113405, 0.107835, 0.123438, 0.120299, 0.138453, 0.13841, 0.138188, 0.152253]"
COc1ccccc1C1(c2nc(CC(=O)O)cs2)CCC1,"[-0.135841, -0.188096, 0.209856, -0.242048, -0.078751, -0.136628, -0.118959, -0.06079, 0.090806, 0.164596, -0.398418, 0.237185, -0.328021, 0.714715, -0.55062, -0.56623, -0.293746, 0.043321, -0.167985, -0.126878, -0.180798, 0.097901, 0.109459, 0.097215, 0.118981, 0.105425, 0.103532, 0.107758, 0.14319, 0.150339, 0.42307, 0.169268, 0.082061, 0.086183, 0.073955, 0.075647, 0.089634, 0.079713]"
COC(=O)C(O)C(O)Cn1cnc2c(N)ncnc12,"[-0.125927, -0.252377, 0.550256, -0.500289, 0.035857, -0.538428, 0.183849, -0.547613, -0.082148, -0.045886, 0.131342, -0.422317, -0.058626, 0.43928, -0.638944, -0.520034, 0.269523, -0.480902, 0.257804, 0.107691, 0.109325, 0.114184, 0.083556, 0.40031, 0.055505, 0.385061, 0.101071, 0.096141, 0.117594, 0.347092, 0.352756, 0.075293]"
Cc1nc(C(=O)N(c2cccc(O)c2)S(C)(=O)=O)cs1,"[-0.397582, 0.2713, -0.382726, 0.085248, 0.525286, -0.510085, -0.379756, 0.2042, -0.209338, -0.042822, -0.253833, 0.344932, -0.495816, -0.266544, 1.262544, -0.528045, -0.574721, -0.574768, -0.230445, 0.04433, 0.150353, 0.142885, 0.143633, 0.127226, 0.108246, 0.128821, 0.397518, 0.146923, 0.193499, 0.195767, 0.198069, 0.175701]"
COc1ccccc1C(C)(C)c1cc(C(=O)O)no1,"[-0.138062, -0.178661, 0.219811, -0.244678, -0.076639, -0.130052, -0.129893, -0.054606, 0.15543, -0.381293, -0.384872, 0.20185, -0.277749, 0.035126, 0.636681, -0.49996, -0.523191, -0.22905, -0.029609, 0.098068, 0.109587, 0.098013, 0.120323, 0.107288, 0.105976, 0.09783, 0.122432, 0.11634, 0.115205, 0.11978, 0.114956, 0.11595, 0.175492, 0.412176]"
Nc1cc(N2CCc3ccccc32)nn1-c1ccccc1,"[-0.670958, 0.347308, -0.478771, 0.294726, -0.164562, -0.003773, -0.177181, 0.023368, -0.144914, -0.144822, -0.093954, -0.209532, 0.146062, -0.437891, 0.02414, 0.168212, -0.187756, -0.082156, -0.118172, -0.079549, -0.168619, 0.324686, 0.338637, 0.165855, 0.072608, 0.073196, 0.098303, 0.093106, 0.110494, 0.099927, 0.103711, 0.1123, 0.121476, 0.10805, 0.105409, 0.108747, 0.122291]"
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"[-0.508561, 1.155798, -0.521552, -0.570633, 0.23471, -0.148234, -0.139477, 0.309927, -0.152466, -0.143961, 0.24061, -0.136205, -0.143407, 0.649556, -0.198409, -0.207405, -0.206233, 0.485942]"
CN1c2ccccc2C(=O)N[C@@H]1C=Cc1ccco1,"[-0.212969, -0.17481, 0.18408, -0.211472, -0.057601, -0.146142, -0.069833, -0.157394, 0.551947, -0.578601, -0.473645, 0.256985, -0.16643, -0.173981, 0.212201, -0.239603, -0.202518, 0.036958, -0.153042, 0.1135, 0.112307, 0.093692, 0.110645, 0.107552, 0.107624, 0.114217, 0.317723, 0.027352, 0.122127, 0.134048, 0.154919, 0.143683, 0.116482]"
Cc1cc(C)c(-c2cc(C)n(C)c(=O)c2C(=O)O)c(C)c1,"[-0.37432, 0.17455, -0.246831, 0.140648, -0.372769, -0.099143, 0.166953, -0.326549, 0.286245, -0.40802, -0.086544, -0.21719, 0.476007, -0.564408, -0.293573, 0.699314, -0.541416, -0.537655, 0.137724, -0.373468, -0.249593, 0.116577, 0.117147, 0.116994, 0.111748, 0.113081, 0.120995, 0.118946, 0.133387, 0.137093, 0.13752, 0.142545, 0.116234, 0.133489, 0.115197, 0.418721, 0.119367, 0.112755, 0.116836, 0.111405]"
COc1ccc(OC)c(C(C)(C#N)N2CCOCC2)c1,"[-0.132387, -0.228616, 0.23668, -0.215859, -0.20892, 0.193273, -0.190677, -0.135343, -0.065884, 0.221212, -0.41965, 0.285464, -0.477654, -0.243975, -0.066336, 0.052027, -0.325601, 0.043655, -0.078445, -0.230291, 0.098157, 0.097862, 0.110701, 0.130604, 0.131935, 0.111759, 0.099183, 0.098173, 0.137397, 0.13298, 0.124583, 0.0818, 0.073335, 0.078278, 0.056737, 0.079109, 0.051562, 0.093564, 0.074939, 0.12467]"
CNc1cccc(N(C)S(=O)(=O)c2ccc(C)s2)c1,"[-0.172599, -0.362825, 0.249547, -0.233584, -0.062615, -0.223329, 0.205099, -0.307298, -0.196726, 1.132097, -0.560623, -0.574883, -0.217987, -0.065728, -0.197873, 0.121601, -0.365391, 0.0951, -0.303178, 0.080582, 0.106891, 0.095701, 0.280662, 0.109619, 0.100669, 0.117332, 0.118039, 0.095874, 0.113977, 0.136832, 0.140514, 0.13326, 0.132349, 0.139145, 0.139748]"
S1(=O)(=O)NC(C(F)(F)F)=Nc2c1cncc2,"[1.226711, -0.544496, -0.545441, -0.478745, 0.259305, 0.707436, -0.217474, -0.231539, -0.232439, -0.440676, 0.296866, -0.248457, 0.126056, -0.320122, 0.120451, -0.193149, 0.357863, 0.105644, 0.104328, 0.147879]"
S(N)c1nc(N)nc2n(CCCCCC)cnc12,"[0.098934, -0.655669, 0.167227, -0.513761, 0.602209, -0.691541, -0.557875, 0.279689, -0.071202, -0.021199, -0.154598, -0.124838, -0.122297, -0.068524, -0.332351, 0.120764, -0.409994, -0.018735, 0.321112, 0.320105, 0.348737, 0.356282, 0.088334, 0.085069, 0.084036, 0.075959, 0.067952, 0.068661, 0.059451, 0.068555, 0.059724, 0.059476, 0.096442, 0.095584, 0.098945, 0.119334]"
C1=CCC(c2cn(Cc3ccccc3-n3cccn3)nn2)CC1,"[-0.130609, -0.123564, -0.139116, -0.000304, 0.106828, -0.169654, 0.147086, -0.087341, 0.023377, -0.126273, -0.090804, -0.079248, -0.162416, 0.092337, 0.135272, -0.070762, -0.228163, -0.00444, -0.315173, -0.173559, -0.275226, -0.147999, -0.110465, 0.086377, 0.090297, 0.083673, 0.084275, 0.069251, 0.141685, 0.106823, 0.107686, 0.113833, 0.112608, 0.113045, 0.125255, 0.138996, 0.143969, 0.121503, 0.080719, 0.060945, 0.076264, 0.073012]"
NC1=NC23C(O)C4OC5(O)OC(C2C(N1)OC35)C4(O)CO,"[-0.700419, 0.599537, -0.623311, 0.149476, 0.13302, -0.542213, 0.073833, -0.385451, 0.599032, -0.579431, -0.394226, 0.123792, -0.199602, 0.319002, -0.535431, -0.332166, -0.002259, 0.193635, -0.546341, 0.024366, -0.54309, 0.341336, 0.333426, 0.051652, 0.366982, 0.0866, 0.408114, 0.07658, 0.121124, 0.067493, 0.313384, 0.107421, 0.381379, 0.059977, 0.06781, 0.384969]"
CC(=O)Nc1ncccc1NS(=O)(=O)c1ccc(CC(C)C)cc1,"[-0.476149, 0.663131, -0.579328, -0.438885, 0.313886, -0.375549, 0.099802, -0.17424, -0.092632, 0.085711, -0.56825, 1.167824, -0.584335, -0.579484, -0.133479, -0.063542, -0.132918, 0.147828, -0.221368, 0.136448, -0.366279, -0.366185, -0.137804, -0.070457, 0.142756, 0.15201, 0.145117, 0.299814, 0.091401, 0.122899, 0.130775, 0.333789, 0.121563, 0.120312, 0.089736, 0.093814, 0.042041, 0.097635, 0.107375, 0.104277, 0.101902, 0.105098, 0.10456, 0.119565, 0.119812]"
COC(=O)C(O)(c1ccc(O)cc1O)C(F)(F)F,"[-0.129478, -0.207138, 0.534414, -0.502744, 0.037284, -0.501162, -0.132202, -0.055422, -0.306885, 0.366869, -0.507629, -0.38492, 0.319811, -0.473659, 0.692196, -0.23375, -0.243531, -0.228456, 0.10889, 0.110482, 0.116076, 0.401123, 0.122891, 0.129107, 0.411176, 0.154799, 0.401855]"
CC(C)[C@@H](CO)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O,"[-0.364905, 0.080045, -0.378414, 0.034166, 0.067717, -0.55452, -0.179951, -0.231488, 0.031527, -0.070996, -0.118465, 0.009459, 0.279944, -0.475272, -0.091682, -0.206162, 0.240848, -0.269265, 0.31511, -0.426249, -0.423398, 0.107207, -0.501791, 0.118565, 0.104554, 0.103807, 0.054029, 0.107214, 0.099912, 0.108006, 0.045796, 0.06649, 0.045976, 0.348709, 0.099759, 0.107982, 0.082095, 0.07046, 0.115067, 0.121711, 0.136221, 0.126837, 0.133335, 0.1289, 0.135998, 0.124602, 0.122356, 0.048295, 0.369861]"
COc1ccc(C2(C(O)CN(C)C)CCCC2)cc1OC,"[-0.1283, -0.207656, 0.142539, -0.201839, -0.171208, 0.050805, 0.044105, 0.180537, -0.553352, -0.083596, -0.142099, -0.225871, -0.230637, -0.167506, -0.1173, -0.11585, -0.165441, -0.276428, 0.149104, -0.18579, -0.129895, 0.090602, 0.089242, 0.093988, 0.127965, 0.10429, 0.027148, 0.354647, 0.073815, 0.067841, 0.101873, 0.0914, 0.073795, 0.093812, 0.074089, 0.099145, 0.077199, 0.076215, 0.067594, 0.05898, 0.066973, 0.059664, 0.075044, 0.073906, 0.11268, 0.097428, 0.097986, 0.108358]"
C[C@@H](C=COc1c2occc2cc2ccc(=O)oc12)CO,"[-0.357655, 0.063908, -0.220916, 0.043192, -0.163249, 0.056543, 0.11362, -0.153404, 0.057516, -0.24544, 0.019773, -0.167256, -0.026868, -0.011172, -0.281555, 0.607645, -0.543185, -0.228911, 0.149608, 0.093681, -0.560346, 0.104682, 0.103618, 0.105489, 0.066357, 0.125677, 0.103143, 0.126365, 0.158094, 0.12948, 0.125344, 0.153024, 0.045135, 0.035915, 0.372146]"
O=C(OCC(OC)C1=C(N2CC2)C(=O)C(CC)=C(N2CC2)C1=O)N,"[-0.621049, 0.782011, -0.328788, 0.013704, 0.154459, -0.256921, -0.141061, -0.19415, 0.090225, -0.127709, -0.114249, -0.127582, 0.358679, -0.425047, -0.123704, -0.083649, -0.318357, 0.053728, -0.12674, -0.130168, -0.122901, 0.375259, -0.424996, -0.753774, 0.080886, 0.082369, 0.055393, 0.097762, 0.092204, 0.082933, 0.119085, 0.10796, 0.120037, 0.111402, 0.071062, 0.080651, 0.103261, 0.103081, 0.098712, 0.117758, 0.111848, 0.111767, 0.12154, 0.362159, 0.36091]"
COC(=O)[C@@H](C)n1c(O)c(C=C2C=Nc3ccccc32)sc1=O,"[-0.12494, -0.238395, 0.556683, -0.510213, 0.066063, -0.38041, -0.207261, 0.377555, -0.440443, -0.189465, -0.073438, -0.017603, 0.068103, -0.384214, 0.166819, -0.161165, -0.102872, -0.113381, -0.129427, -0.029544, -0.014601, 0.444922, -0.455181, 0.109975, 0.113185, 0.106436, 0.114131, 0.13364, 0.129871, 0.128522, 0.423954, 0.111021, 0.091661, 0.120911, 0.10445, 0.099774, 0.104876]"
O=C1O[C@H]2[C@@]3(C)C(=O)CC[C@@H]3[C@@H](C)C[C@@H](O)[C@@H]2C1=C,"[-0.522433, 0.56259, -0.294569, 0.156297, -0.019067, -0.371901, 0.470927, -0.456362, -0.274773, -0.149208, -0.047182, 0.064323, -0.355279, -0.251481, 0.235647, -0.548379, -0.130738, -0.023639, -0.254518, 0.045913, 0.133681, 0.11617, 0.121402, 0.123752, 0.120191, 0.084203, 0.076884, 0.058657, 0.050662, 0.108694, 0.103932, 0.103611, 0.088241, 0.085045, 0.027812, 0.372746, 0.098496, 0.150771, 0.138881]"
CCNc1ccnc(N2CC3CN(C(=O)N(C)C)CC3(C(=O)O)C2)n1,"[-0.35535, 0.084438, -0.389194, 0.431724, -0.373017, 0.171394, -0.506074, 0.488008, -0.168201, -0.0331, -0.034799, -0.044694, -0.226748, 0.568853, -0.570337, -0.182051, -0.213951, -0.212098, -0.072128, -0.031356, 0.646249, -0.539223, -0.542165, -0.048599, -0.562936, 0.111698, 0.111836, 0.118068, 0.056731, 0.056768, 0.290218, 0.125861, 0.086119, 0.071675, 0.069388, 0.083489, 0.07177, 0.098036, 0.105039, 0.091941, 0.110915, 0.096181, 0.109111, 0.100963, 0.089826, 0.082793, 0.422214, 0.072789, 0.081926]"
CN1CCc2nn(-c3nc4ccccc4o3)c(N)c2C1,"[-0.231372, -0.180041, -0.021759, -0.198638, 0.205452, -0.373845, -0.046482, 0.480163, -0.468518, 0.138536, -0.150246, -0.113456, -0.095567, -0.195275, 0.17809, -0.249252, 0.303283, -0.65296, -0.21027, -0.009605, 0.100408, 0.100501, 0.077183, 0.050208, 0.079383, 0.108158, 0.103924, 0.13029, 0.110808, 0.109601, 0.139009, 0.323433, 0.337363, 0.071435, 0.050059]"
CCOC(=O)Cn1c(C)c(Br)c(=O)c2cccc(C)c12,"[-0.365274, 0.124032, -0.293498, 0.580659, -0.520046, -0.186722, -0.080858, 0.24881, -0.406847, -0.164291, -0.091494, 0.383377, -0.517126, -0.093209, -0.090775, -0.106526, -0.133485, 0.077887, -0.372832, 0.097727, 0.118958, 0.116819, 0.117253, 0.071535, 0.069801, 0.13674, 0.140604, 0.14422, 0.142996, 0.140008, 0.118053, 0.111591, 0.111655, 0.114293, 0.126776, 0.129188]"
OC1C(NCc2ccncc2)C2COC(O2)C1Oc1ccccc1,"[-0.537004, 0.148661, 0.006704, -0.421699, -0.029788, 0.131319, -0.194728, 0.099356, -0.358853, 0.102484, -0.206834, 0.113692, -0.002824, -0.316754, 0.29421, -0.33815, 0.026819, -0.253901, 0.2734, -0.238089, -0.071559, -0.15033, -0.079288, -0.225719, 0.346194, 0.065256, 0.079041, 0.245389, 0.085693, 0.061684, 0.118993, 0.085417, 0.083586, 0.123029, 0.078761, 0.079208, 0.079311, 0.065964, 0.075773, 0.118858, 0.103359, 0.100714, 0.102892, 0.129753]"
S=C1NC(=O)C([C@@H]2C=CCCC2)(CC=C)C(=O)N1,"[-0.476176, 0.447958, -0.419632, 0.550865, -0.478986, -0.12523, 0.030031, -0.159922, -0.087959, -0.118592, -0.114586, -0.160935, -0.152776, -0.015331, -0.333013, 0.557103, -0.471739, -0.424296, 0.343447, 0.066482, 0.097048, 0.092713, 0.076305, 0.078625, 0.073221, 0.070212, 0.076555, 0.082132, 0.100484, 0.098619, 0.094421, 0.129424, 0.129734, 0.343795]"
c1cn(C2CCCCC2)nc1OCCN1CCOCC1,"[-0.383494, -0.069391, 0.14174, 0.098553, -0.184959, -0.117725, -0.128989, -0.117254, -0.185667, -0.449531, 0.346383, -0.25412, 0.042966, -0.07252, -0.193912, -0.077481, 0.042166, -0.300491, 0.045797, -0.077852, 0.155085, 0.126892, 0.074692, 0.084623, 0.080106, 0.069984, 0.070468, 0.068226, 0.067389, 0.06925, 0.070281, 0.086125, 0.080278, 0.082884, 0.064123, 0.07461, 0.064053, 0.077399, 0.051442, 0.050798, 0.072298, 0.049082, 0.071428, 0.082467, 0.0518]"
CC1CC(c2ccccc2)n2nc(NS(C)(=O)=O)nc2N1,"[-0.389596, 0.224966, -0.244029, 0.085211, 0.051562, -0.146794, -0.095307, -0.105046, -0.093597, -0.132279, -0.001107, -0.482463, 0.503264, -0.575263, 1.309996, -0.540208, -0.589469, -0.599665, -0.597712, 0.426296, -0.446038, 0.119169, 0.117291, 0.121153, 0.037309, 0.102183, 0.11268, 0.064165, 0.106614, 0.104485, 0.101576, 0.10615, 0.109609, 0.342042, 0.190725, 0.20527, 0.190157, 0.306701]"
NCc1ncc2n1CCc1cc(Br)ccc1-2,"[-0.663995, -0.008033, 0.244294, -0.452492, -0.087684, 0.041433, -0.083351, -0.009233, -0.184235, 0.086527, -0.20113, 0.112987, -0.14516, -0.150819, -0.105476, -0.002241, 0.285919, 0.28431, 0.082491, 0.084678, 0.121228, 0.091, 0.079284, 0.107759, 0.100668, 0.127252, 0.127057, 0.116964]"
O=C(N)C1(C)c2c(C)n(-c3ccccc3)cc2C(C)(C)C1,"[-0.564477, 0.592435, -0.720786, 0.070004, -0.372996, -0.142273, 0.149762, -0.387574, -0.052493, 0.175046, -0.171571, -0.085216, -0.116965, -0.081623, -0.174977, -0.16835, -0.063378, 0.231927, -0.386283, -0.382722, -0.225689, 0.345878, 0.341113, 0.120002, 0.118391, 0.105758, 0.110497, 0.13492, 0.116825, 0.120417, 0.107792, 0.104933, 0.104911, 0.118278, 0.114554, 0.107867, 0.104984, 0.106676, 0.106694, 0.105259, 0.109185, 0.082886, 0.090381]"
CC(C)(C)OC(=O)Nc1cccc(C(CN)N2CCCC2N)c1,"[-0.42602, 0.452702, -0.440213, -0.441937, -0.335979, 0.737606, -0.615459, -0.466242, 0.262707, -0.223776, -0.069301, -0.187547, 0.081687, 0.059496, 0.015753, -0.6728, -0.271158, -0.022265, -0.133227, -0.185426, 0.2973, -0.75426, -0.252161, 0.124896, 0.124285, 0.124603, 0.124074, 0.130512, 0.126765, 0.127977, 0.130336, 0.125014, 0.319591, 0.112011, 0.10024, 0.103043, 0.053332, 0.039425, 0.067782, 0.267772, 0.281948, 0.039221, 0.053295, 0.076134, 0.072197, 0.090379, 0.080841, 0.020389, 0.285906, 0.277445, 0.111108]"
CC1OC(c2ccco2)N=C1CN(C)CC1C=c2cc(F)ccc2=N1,"[-0.390352, 0.187469, -0.353463, 0.257028, 0.138236, -0.237896, -0.20451, 0.019154, -0.153413, -0.430985, 0.235864, -0.099273, -0.132009, -0.229395, -0.06658, 0.120789, -0.177482, 0.041489, -0.275537, 0.29463, -0.161448, -0.171201, -0.126572, 0.231138, -0.447632, 0.10364, 0.119045, 0.118861, 0.058644, 0.068606, 0.150417, 0.142591, 0.11452, 0.077651, 0.09845, 0.086131, 0.106676, 0.098246, 0.066497, 0.083432, 0.094666, 0.125814, 0.148219, 0.141486, 0.12836]"
CN1CCCC(c2ccccc2C(C)(C)C(=O)O)C1,"[-0.228269, -0.185254, -0.018396, -0.138198, -0.151208, -0.03785, 0.045055, -0.147077, -0.101011, -0.103842, -0.151053, 0.017443, 0.076296, -0.375825, -0.372473, 0.637078, -0.543933, -0.540114, -0.063766, 0.07236, 0.099158, 0.097999, 0.047693, 0.051713, 0.07519, 0.080809, 0.073414, 0.0719, 0.049827, 0.106023, 0.103048, 0.104796, 0.09726, 0.118452, 0.119414, 0.114658, 0.108076, 0.118954, 0.120867, 0.417863, 0.056792, 0.076132]"
COc1cc(C2(C(F)(F)F)N=N2)ccc1/C=C/C(=O)O,"[-0.135161, -0.190149, 0.23981, -0.265702, 0.069315, -0.075999, 0.729812, -0.23407, -0.233871, -0.238184, -0.018634, -0.014137, -0.155054, -0.088164, -0.016786, -0.009614, -0.277433, 0.687973, -0.579563, -0.562611, 0.103326, 0.104102, 0.116194, 0.12887, 0.121179, 0.114746, 0.111269, 0.139509, 0.429025]"
Fc1cc(N2C(=O)[C@H]3NN=C(C(=O)c4nccnc4)[C@H]3C2=O)ccc1,"[-0.162261, 0.318088, -0.303607, 0.23408, -0.256231, 0.502391, -0.466068, 0.000884, -0.2423, -0.203643, 0.066657, 0.391453, -0.409617, 0.07049, -0.265665, 0.060904, 0.071479, -0.276, 0.062242, -0.18154, 0.519359, -0.467066, -0.19543, -0.048508, -0.240045, 0.158958, 0.115472, 0.284379, 0.102667, 0.109408, 0.116499, 0.140823, 0.132832, 0.116264, 0.142652]"
CC(c1ccccc1)N1CNc2c(c(=O)nc3n2CC(C)(C)S3)C1,"[-0.380995, 0.121838, 0.044666, -0.155245, -0.093383, -0.109552, -0.093445, -0.133623, -0.26703, 0.115307, -0.422833, 0.31875, -0.263501, 0.55173, -0.571095, -0.525918, 0.322539, -0.141496, -0.066492, 0.232564, -0.394537, -0.406596, -0.096181, -0.014582, 0.114733, 0.118621, 0.12053, 0.048497, 0.09992, 0.102215, 0.103803, 0.10542, 0.105882, 0.080093, 0.050876, 0.286063, 0.101219, 0.094562, 0.125101, 0.130899, 0.120028, 0.123205, 0.128518, 0.126065, 0.088496, 0.054364]"
S=C(N1CCC(C(=O)c2ccc(F)cc2)CC1)NC(C)(C)C,"[-0.581721, 0.380074, -0.1528, -0.012137, -0.164773, -0.088966, 0.421014, -0.458385, -0.064012, -0.061034, -0.229343, 0.317461, -0.160991, -0.228291, -0.071926, -0.167532, -0.011572, -0.422081, 0.410288, -0.422045, -0.411746, -0.414545, 0.078846, 0.061716, 0.093245, 0.096185, 0.085199, 0.119893, 0.147746, 0.145328, 0.11258, 0.08896, 0.088331, 0.080945, 0.065134, 0.283725, 0.127829, 0.117336, 0.118027, 0.115871, 0.112401, 0.114297, 0.11586, 0.110247, 0.115361]"
Cc1nsc2nc(C3N=CC=N3)c(-c3ccccc3)cc12,"[-0.397316, 0.304141, -0.395694, 0.118688, 0.14631, -0.340721, 0.187861, 0.164857, -0.355426, 0.087307, 0.086397, -0.355647, -0.019613, 0.059379, -0.142874, -0.088392, -0.099182, -0.087514, -0.137744, -0.081928, -0.073075, 0.138486, 0.137951, 0.141684, 0.101469, 0.116758, 0.116712, 0.114439, 0.107154, 0.103526, 0.108415, 0.111953, 0.121641]"
Cc1cccc(C(NCc2nnc(C)o2)C(F)(F)F)c1,"[-0.379369, 0.167376, -0.161654, -0.073597, -0.159257, 0.066639, -0.070108, -0.396297, -0.078818, 0.353396, -0.316917, -0.338156, 0.435323, -0.430422, -0.247115, 0.711737, -0.25668, -0.23918, -0.243429, -0.187546, 0.121487, 0.122283, 0.117915, 0.106105, 0.104385, 0.106918, 0.10253, 0.271471, 0.121893, 0.093942, 0.143382, 0.157177, 0.155033, 0.119554]"
COC(=O)c1sc2ccc(OC)c(OC)c2c1Cl,"[-0.121811, -0.252748, 0.59603, -0.520019, -0.205779, 0.05313, 0.022773, -0.147066, -0.199298, 0.127114, -0.187172, -0.134572, 0.14562, -0.17005, -0.126342, -0.103358, 0.120388, -0.065762, 0.111873, 0.10433, 0.104308, 0.125878, 0.127104, 0.097614, 0.097475, 0.110325, 0.098764, 0.099601, 0.09165]"
COC(=O)c1scc(S(C)(=O)=O)c1Cl,"[-0.121464, -0.256736, 0.592269, -0.508648, -0.212292, 0.189977, -0.161719, -0.164551, 1.16428, -0.524986, -0.590046, -0.590101, 0.13944, -0.018894, 0.112892, 0.106651, 0.107186, 0.174435, 0.181177, 0.181155, 0.199977]"
CS(=O)(=O)N1CCCC1C(=O)Nc1nc2c(F)cccc2s1,"[-0.530203, 1.23218, -0.592242, -0.599402, -0.337341, 0.005766, -0.12899, -0.155, 0.011647, 0.526016, -0.477106, -0.417958, 0.348756, -0.440984, 0.076442, 0.234107, -0.141439, -0.240171, -0.068598, -0.152237, -0.008855, 0.002451, 0.185528, 0.18638, 0.187387, 0.067289, 0.065959, 0.08323, 0.092748, 0.09319, 0.093811, 0.092565, 0.331223, 0.142312, 0.109989, 0.121553]"
Nc1nc(N)c(C(=O)NC(N)N)nc1I,"[-0.623925, 0.422813, -0.508299, 0.433983, -0.634692, -0.079465, 0.514823, -0.601875, -0.451745, 0.515781, -0.785086, -0.793437, -0.225818, 0.002746, -0.112219, 0.351317, 0.329956, 0.343311, 0.343746, 0.309326, 0.046675, 0.2956, 0.300949, 0.304641, 0.300892]"
CCn1cc(C(=O)O)c(=O)c2cc(F)c(NCC(C)O)c(F)c12,"[-0.359487, 0.005385, 0.011149, 0.05897, -0.27981, 0.673271, -0.557085, -0.575577, 0.40689, -0.511695, -0.095735, -0.223538, 0.202489, -0.128153, 0.035777, -0.331273, -0.073294, 0.268291, -0.392099, -0.572098, 0.097825, -0.116967, 0.035651, 0.122704, 0.115452, 0.116067, 0.08891, 0.087677, 0.115781, 0.417629, 0.151417, 0.280728, 0.09471, 0.079528, 0.025883, 0.120064, 0.120063, 0.117201, 0.367297]"
CC1CNCC12CCCN(C(=O)OC(C)(C)C)C2,"[-0.361743, 0.010571, -0.017323, -0.438369, -0.046996, 0.072269, -0.173947, -0.139322, -0.013675, -0.226389, 0.665233, -0.600088, -0.360566, 0.455919, -0.422369, -0.438061, -0.436505, -0.058599, 0.108008, 0.106291, 0.10463, 0.052225, 0.054635, 0.062457, 0.234228, 0.073222, 0.06105, 0.077814, 0.076361, 0.07236, 0.075049, 0.081209, 0.051752, 0.11959, 0.120116, 0.120391, 0.121887, 0.123972, 0.128111, 0.122319, 0.120209, 0.126787, 0.07038, 0.064907]"
O1[C@](C=C)(C)C[C@@H](O)[C@@H]2[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](O)[C@H](O)[C@@H]12,"[-0.354309, 0.352821, -0.10292, -0.325457, -0.427117, -0.29926, 0.24923, -0.5436, -0.172106, 0.085023, -0.388679, 0.209629, -0.576795, -0.184322, -0.170273, 0.211556, -0.384154, -0.38101, -0.121709, 0.174436, -0.527156, 0.115442, -0.57551, 0.109743, 0.109341, 0.136512, 0.134981, 0.118081, 0.129065, 0.128936, 0.107216, 0.09403, 0.045459, 0.373396, 0.079635, 0.112892, 0.106042, 0.110508, 0.025953, 0.340215, 0.082924, 0.073385, 0.072051, 0.078935, 0.089051, 0.105578, 0.101476, 0.099217, 0.108942, 0.107165, 0.070952, 0.037713, 0.362019, 0.054034, 0.382798, 0.047991]"
CCc1nc(N2CCC3(CC2)c2ccccc2C(N)C3O)ncc1C,"[-0.317953, -0.14087, 0.260997, -0.506076, 0.466618, -0.180225, -0.009734, -0.197046, 0.060834, -0.179846, -0.004875, 0.013678, -0.145205, -0.112637, -0.116544, -0.141373, -0.013811, 0.110516, -0.721881, 0.153939, -0.561432, -0.490156, 0.083517, -0.037725, -0.355824, 0.102282, 0.106406, 0.108245, 0.088526, 0.090016, 0.076383, 0.05783, 0.096262, 0.090063, 0.084828, 0.096244, 0.060776, 0.073437, 0.107722, 0.106688, 0.106748, 0.107658, 0.065616, 0.29044, 0.291003, 0.043385, 0.388438, 0.09429, 0.119484, 0.11473, 0.115612]"
O1[C@@H](n2c3ncnc(N(N)C)c3nc2)[C@H](O)[C@H](O)[C@H]1CO,"[-0.343901, 0.230381, -0.153443, 0.279236, -0.467605, 0.269035, -0.484556, 0.268807, 0.075891, -0.570577, -0.240202, -0.025045, -0.38162, 0.142842, 0.099494, -0.538494, 0.134296, -0.570549, 0.13066, 0.054519, -0.53409, 0.074976, 0.08004, 0.281899, 0.279288, 0.101254, 0.104094, 0.113858, 0.114121, 0.08019, 0.387609, 0.045978, 0.387786, 0.063446, 0.071181, 0.061507, 0.377694]"
COc1cc2c(cc1OC)Cn1c(N=C(N)N)nc(O)c1C2,"[-0.131942, -0.18591, 0.1437, -0.281709, 0.060869, 0.021892, -0.256082, 0.147826, -0.204487, -0.128431, -0.027306, -0.091545, 0.442474, -0.650493, 0.670563, -0.724063, -0.701598, -0.629364, 0.313688, -0.497718, -0.060695, -0.163168, 0.097213, 0.097218, 0.10834, 0.11978, 0.129181, 0.088902, 0.090733, 0.093375, 0.087385, 0.078478, 0.347712, 0.33549, 0.324989, 0.346511, 0.402736, 0.099654, 0.085801]"
N#CC(c1ccccc1)c1cnn(-c2ccccc2)c(=O)c1Cl,"[-0.434597, 0.293447, -0.056462, 0.065299, -0.14697, -0.083973, -0.095505, -0.084675, -0.146132, 0.029356, -0.030423, -0.192917, 0.045495, 0.143367, -0.150927, -0.082546, -0.093361, -0.083082, -0.167467, 0.415305, -0.512841, -0.025667, -0.004548, 0.135825, 0.112305, 0.111453, 0.107774, 0.107156, 0.111595, 0.124182, 0.136306, 0.111475, 0.105573, 0.111267, 0.124915]"
O=C(N1NC(CCCC)N(C(=O)C)NC1CCCC)C,"[-0.523508, 0.576337, -0.162554, -0.327114, 0.216075, -0.210177, -0.122821, -0.074997, -0.327714, -0.147894, 0.53745, -0.557369, -0.470316, -0.368115, 0.211433, -0.223448, -0.126855, -0.070634, -0.326112, -0.480904, 0.24142, 0.056388, 0.095531, 0.079116, 0.073773, 0.062341, 0.064509, 0.068361, 0.096792, 0.096902, 0.096471, 0.145738, 0.152967, 0.152469, 0.270898, 0.05019, 0.084169, 0.083104, 0.065538, 0.073684, 0.066314, 0.060048, 0.100212, 0.095286, 0.093105, 0.153683, 0.149091, 0.151137]"
COc1ccc(C(=O)Nc2c(O)cccc2C(=O)O)cc1,"[-0.131369, -0.215436, 0.266891, -0.248004, -0.058401, -0.061274, 0.552835, -0.554052, -0.409546, 0.135485, 0.229435, -0.463296, -0.210488, -0.089414, -0.114653, -0.154032, 0.655403, -0.548049, -0.538386, -0.093276, -0.216841, 0.09465, 0.110073, 0.098625, 0.122393, 0.112676, 0.308683, 0.397609, 0.133974, 0.111962, 0.116645, 0.420229, 0.109041, 0.129906]"
CCOC(=O)C(CC)N(C)Cc1csc(Br)c1,"[-0.364459, 0.122069, -0.286858, 0.573059, -0.531296, -0.034562, -0.124349, -0.320302, -0.168945, -0.231631, -0.058558, 0.08929, -0.248464, 0.077638, 0.009011, -0.05551, -0.203672, 0.112521, 0.116221, 0.109937, 0.063584, 0.067388, 0.076758, 0.077971, 0.081343, 0.103654, 0.105631, 0.102632, 0.107906, 0.080662, 0.099766, 0.089821, 0.063874, 0.159173, 0.138698]"
C=C(C)[C@@H]1CC=C(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,"[-0.440788, 0.179963, -0.37288, -0.013486, -0.157291, -0.056711, -0.075756, 0.521952, -0.563622, -0.41805, 0.042449, -0.227849, 0.110108, -0.162997, -0.088779, -0.112692, -0.088426, -0.153735, 0.624297, -0.536737, -0.541963, -0.144383, -0.147923, 0.132992, 0.135263, 0.118365, 0.109838, 0.121007, 0.064421, 0.095404, 0.093292, 0.104566, 0.289084, 0.087905, 0.105818, 0.116292, 0.10678, 0.103884, 0.105106, 0.104668, 0.112266, 0.3874, 0.08303, 0.083971, 0.080882, 0.083064]"
COC(=O)c1ccsc1COc1ccccc1N,"[-0.128017, -0.246144, 0.579703, -0.534682, -0.146801, -0.120975, -0.193417, 0.107793, 0.020248, 0.038119, -0.234653, 0.14903, -0.227829, -0.124734, -0.115842, -0.21447, 0.192632, -0.647968, 0.110904, 0.104898, 0.104238, 0.130413, 0.158717, 0.0912, 0.090079, 0.123019, 0.103535, 0.100605, 0.115303, 0.314853, 0.300242]"
Clc1c2ncccc2cc2nnn(CC(=O)CCl)c12,"[-0.059455, 0.002704, 0.148903, -0.35701, 0.13288, -0.152642, -0.07749, 0.03992, -0.165533, 0.115115, -0.241754, -0.087313, 0.077342, -0.193493, 0.468444, -0.426857, -0.174953, -0.097953, 0.007197, 0.088225, 0.122775, 0.124175, 0.13926, 0.153979, 0.129903, 0.147652, 0.135979]"
CN1C=C(C(=O)N2CCCC2)C(=O)C1=C1Nc2cc(N)ccc2N1C,"[-0.221702, 0.034539, 0.007626, -0.301118, 0.493534, -0.622899, -0.166206, -0.007421, -0.136111, -0.135208, -0.008387, 0.339583, -0.563915, -0.200758, 0.269423, -0.337825, 0.179552, -0.328916, 0.308585, -0.669185, -0.252069, -0.150531, 0.033488, -0.068332, -0.210732, 0.099859, 0.121678, 0.123699, 0.124368, 0.053051, 0.075133, 0.069897, 0.071297, 0.069513, 0.069066, 0.058989, 0.067556, 0.332754, 0.145698, 0.317833, 0.328416, 0.120162, 0.120196, 0.123986, 0.103692, 0.118141]"
CCN(c1ccc(Br)cn1)S(=O)(=O)c1cnn(C)c1,"[-0.353886, 0.040607, -0.323834, 0.36084, -0.227276, -0.071817, 0.032407, -0.137936, 0.053605, -0.371037, 1.143353, -0.546531, -0.555759, -0.246016, 0.019437, -0.305051, 0.237765, -0.257011, -0.045557, 0.113195, 0.117257, 0.099124, 0.083715, 0.073889, 0.143578, 0.128213, 0.100705, 0.140516, 0.128355, 0.14056, 0.134071, 0.150519]"
O=C(O)c1cc(CCOc2ccccc2Cl)on1,"[-0.500105, 0.637076, -0.518776, 0.036224, -0.299347, 0.270115, -0.235275, 0.077839, -0.233997, 0.202479, -0.226272, -0.073529, -0.120015, -0.143584, 0.045764, -0.116317, -0.04996, -0.224484, 0.412379, 0.183257, 0.131546, 0.12986, 0.073975, 0.071101, 0.122078, 0.109123, 0.111887, 0.126959]"
Cc1ccc(Cl)cc1NC(=S)N1CCCC(C)(C(=O)O)C1,"[-0.362142, 0.073941, -0.131726, -0.162559, 0.157381, -0.143326, -0.224253, 0.182007, -0.38668, 0.372979, -0.587891, -0.09555, -0.022982, -0.142954, -0.166309, 0.039841, -0.374657, 0.646372, -0.554277, -0.546508, -0.072718, 0.115178, 0.124064, 0.120347, 0.114484, 0.125137, 0.140067, 0.287458, 0.073464, 0.078075, 0.083294, 0.095253, 0.091849, 0.090366, 0.118177, 0.120833, 0.120407, 0.428787, 0.079673, 0.095097]"
COc1nc2c(nc(N)n2C2OCC(O)C(O)C2O)c(=O)n1C,"[-0.120261, -0.224063, 0.502286, -0.535, 0.272117, -0.084838, -0.509068, 0.507097, -0.679437, -0.214013, 0.259218, -0.302436, -0.019508, 0.14272, -0.56282, 0.125006, -0.557315, 0.099974, -0.529555, 0.462763, -0.547682, -0.171976, -0.204088, 0.106639, 0.105456, 0.111818, 0.316453, 0.34488, 0.055873, 0.091408, 0.065031, 0.054541, 0.385278, 0.060254, 0.385641, 0.062515, 0.388518, 0.113202, 0.113407, 0.129968]"
O=NN(C1C2(NC(=O)C13CCCC3)CCCC2)CC,"[-0.366998, 0.092984, 0.029052, -0.04002, 0.24006, -0.488182, 0.521938, -0.554889, -0.000795, -0.167849, -0.119282, -0.114444, -0.155748, -0.207777, -0.110983, -0.117634, -0.211395, -0.021281, -0.349622, 0.079047, 0.318944, 0.077606, 0.081311, 0.073927, 0.07134, 0.071208, 0.066319, 0.082816, 0.07587, 0.095276, 0.083477, 0.061787, 0.072356, 0.062604, 0.073138, 0.089798, 0.083019, 0.091151, 0.079393, 0.119189, 0.109805, 0.123485]"
CCCC(C)(C)NS(=O)(=O)N1CC(C)OC(C)C1,"[-0.328851, -0.063031, -0.202491, 0.3791, -0.427201, -0.419915, -0.601984, 1.245469, -0.603506, -0.573179, -0.325382, -0.091322, 0.229159, -0.39664, -0.334347, 0.228567, -0.394507, -0.090029, 0.099785, 0.099243, 0.099802, 0.066776, 0.066602, 0.081286, 0.08225, 0.123757, 0.116922, 0.119062, 0.113899, 0.117907, 0.130021, 0.319484, 0.086261, 0.081125, 0.032642, 0.121611, 0.122423, 0.11801, 0.0328, 0.119381, 0.119936, 0.120991, 0.100319, 0.077795]"
Cc1nocc1C(=O)N1CCC2(CC1)C(=O)N(CC(C)C)CCN2C,"[-0.388679, 0.264281, -0.289788, -0.036214, 0.050859, -0.212957, 0.491994, -0.549116, -0.174861, -0.003144, -0.212841, 0.117793, -0.211384, -0.018743, 0.422944, -0.545802, -0.1619, -0.055135, 0.098025, -0.361818, -0.365276, -0.055307, -0.059429, -0.211872, -0.226847, 0.140021, 0.140679, 0.144528, 0.141, 0.081319, 0.066391, 0.10646, 0.102704, 0.097815, 0.097511, 0.071857, 0.078303, 0.077367, 0.073727, 0.057465, 0.104163, 0.106272, 0.102195, 0.103836, 0.109208, 0.094129, 0.083176, 0.062548, 0.073887, 0.087556, 0.108878, 0.079647, 0.102578]"
CC1=NC2=NC(NC3CCCCC3)=NC(C3CC=CCC3)N2C(=O)C1,"[-0.428663, 0.440831, -0.472737, 0.531463, -0.547761, 0.535288, -0.442166, 0.172908, -0.182473, -0.119435, -0.127631, -0.119244, -0.19005, -0.568167, 0.2483, -0.034201, -0.133363, -0.121969, -0.131648, -0.109095, -0.150917, -0.297303, 0.562235, -0.529926, -0.376877, 0.149682, 0.145148, 0.140173, 0.292885, 0.053056, 0.078575, 0.077284, 0.070101, 0.065247, 0.066633, 0.064537, 0.067192, 0.069445, 0.078298, 0.078995, 0.063196, 0.069576, 0.084527, 0.076627, 0.087204, 0.08683, 0.07633, 0.074072, 0.068052, 0.080931, 0.169563, 0.158437]"
O=C(OC(C)(C)C)NCCCC/C=C/C(=O)N(OC)C,"[-0.59753, 0.727243, -0.386226, 0.452932, -0.437767, -0.424174, -0.439045, -0.487253, 0.042502, -0.161281, -0.119666, -0.13964, 0.018204, -0.294521, 0.489252, -0.520665, -0.045872, -0.17075, -0.165137, -0.256989, 0.125703, 0.123587, 0.120771, 0.119645, 0.120384, 0.121564, 0.121705, 0.125396, 0.125816, 0.307262, 0.078218, 0.059771, 0.075224, 0.079501, 0.078623, 0.073986, 0.085796, 0.087799, 0.101157, 0.130782, 0.090239, 0.112903, 0.099219, 0.122443, 0.111738, 0.117149]"
Cc1ccc(-c2cnnn2C(C)(C)C(=O)O)c(C)c1,"[-0.377994, 0.173479, -0.173768, -0.119653, -0.032264, 0.093446, -0.128515, -0.224679, -0.14723, 0.046306, 0.175566, -0.40112, -0.405849, 0.606603, -0.516843, -0.532292, 0.138365, -0.380185, -0.228189, 0.119494, 0.119371, 0.121695, 0.112859, 0.105959, 0.146473, 0.130261, 0.125307, 0.144322, 0.132579, 0.129051, 0.137532, 0.429572, 0.123824, 0.123696, 0.117197, 0.115624]"
CCCNC(=O)Nc1ccc2nc(S(=O)(=O)C(C)C)sc2c1,"[-0.322784, -0.102633, 0.044904, -0.484975, 0.670173, -0.584435, -0.461997, 0.279774, -0.201662, -0.12113, 0.154822, -0.322668, -0.004776, 1.043586, -0.580681, -0.578921, -0.018004, -0.347669, -0.358027, 0.067844, 0.0086, -0.252802, 0.102008, 0.103053, 0.102288, 0.071363, 0.072417, 0.059962, 0.069476, 0.30836, 0.319605, 0.138985, 0.132584, 0.106897, 0.122922, 0.122685, 0.135147, 0.122323, 0.129886, 0.116646, 0.136851]"
O=c1cc(O)[nH]c(=O)n1-c1cccc(C(F)(F)F)c1,"[-0.524598, 0.574377, -0.556416, 0.539528, -0.4877, -0.461587, 0.661052, -0.568056, -0.2947, 0.20479, -0.143029, -0.070895, -0.089288, -0.118157, 0.762664, -0.258433, -0.256318, -0.244357, -0.150842, 0.187581, 0.43204, 0.356982, 0.13511, 0.114414, 0.116114, 0.139723]"
Cc1ccc(NC(=O)N2CCOCC2C2CC2)s1,"[-0.352109, 0.065389, -0.198401, -0.2682, 0.173395, -0.427023, 0.618156, -0.560101, -0.268543, -0.055796, 0.045192, -0.293593, 0.01694, 0.077333, -0.053071, -0.242075, -0.23982, -0.008295, 0.118475, 0.116634, 0.127898, 0.123641, 0.136625, 0.311948, 0.076299, 0.080269, 0.080779, 0.053158, 0.072598, 0.060795, 0.081488, 0.085176, 0.112197, 0.111136, 0.109807, 0.1117]"
O=C(c1ccc(Cl)cc1)C1Oc2ccccc2C1=O,"[-0.427101, 0.410622, -0.053459, -0.075487, -0.159666, 0.176548, -0.12542, -0.156123, -0.061653, -0.022846, -0.240325, 0.264378, -0.213069, -0.031146, -0.137475, -0.042906, -0.16546, 0.405501, -0.448921, 0.115628, 0.137146, 0.134256, 0.123611, 0.112156, 0.139801, 0.109715, 0.113488, 0.118207]"
[O-][n+]1n(-c2ccc(NC(C)C)cc2)nc2c1cccc2,"[-0.464357, 0.325356, 0.131523, 0.089001, -0.126362, -0.209005, 0.252767, -0.423944, 0.256754, -0.392952, -0.40037, -0.213318, -0.138106, -0.358258, 0.140385, 0.006473, -0.129017, -0.102397, -0.085585, -0.147306, 0.12059, 0.119558, 0.287995, 0.042481, 0.115006, 0.111907, 0.119604, 0.114936, 0.114565, 0.109346, 0.125829, 0.129882, 0.126394, 0.112727, 0.111101, 0.126797]"
CCC(NC(C)=O)C1=CCN(CCC2=c3ccccc3=NC2)CC1,"[-0.32651, -0.128465, 0.130916, -0.472512, 0.639443, -0.477212, -0.614146, 0.031617, -0.172614, -0.016183, -0.175051, -0.025174, -0.196781, 0.097009, -0.068146, -0.10952, -0.116144, -0.068526, -0.173716, 0.233229, -0.436477, -0.082429, -0.025952, -0.192172, 0.101345, 0.099188, 0.108644, 0.07857, 0.082626, 0.043502, 0.294284, 0.149469, 0.149958, 0.136892, 0.104712, 0.071688, 0.051175, 0.061605, 0.068824, 0.091288, 0.094627, 0.102921, 0.106819, 0.108744, 0.118296, 0.11103, 0.120493, 0.073295, 0.044439, 0.084862, 0.086219]"
Cc1cc(C)c2c(c1)NCC(C)C2N1CCOCC1,"[-0.367603, 0.172973, -0.287665, 0.146412, -0.369984, -0.122496, 0.194639, -0.308077, -0.404841, -0.002776, 0.005309, -0.362788, 0.078255, -0.186621, -0.081909, 0.044239, -0.310083, 0.044739, -0.067463, 0.111863, 0.112266, 0.113665, 0.100169, 0.106769, 0.105475, 0.107504, 0.112827, 0.280075, 0.049699, 0.064438, 0.057548, 0.110122, 0.110611, 0.105593, 0.028964, 0.064495, 0.086417, 0.062184, 0.047997, 0.074667, 0.04805, 0.056654, 0.067685]"
COc1cc(C)c(S(=O)CCCC#N)cc1OC,"[-0.13426, -0.179591, 0.174194, -0.287898, 0.151706, -0.373964, -0.123483, 0.543255, -0.603372, -0.249395, -0.103452, -0.157228, 0.333008, -0.483337, -0.191864, 0.137774, -0.225679, -0.131921, 0.099496, 0.113377, 0.102071, 0.124421, 0.128411, 0.11631, 0.117425, 0.111968, 0.125476, 0.088239, 0.09913, 0.128537, 0.132345, 0.139585, 0.086342, 0.087088, 0.105286]"
CCC(C)(NC(=O)c1ncn(-c2ccccc2)n1)c1nc(C)cs1,"[-0.320504, -0.157847, 0.282121, -0.40189, -0.455205, 0.505558, -0.517184, 0.175495, -0.413957, 0.112191, 0.122388, 0.146204, -0.182866, -0.070231, -0.106434, -0.071329, -0.159788, -0.291185, 0.126385, -0.374386, 0.274965, -0.386856, -0.306088, 0.047503, 0.093253, 0.109431, 0.105581, 0.098707, 0.083393, 0.123736, 0.132627, 0.119033, 0.28091, 0.133895, 0.124834, 0.109479, 0.110702, 0.114267, 0.124986, 0.128771, 0.12945, 0.127843, 0.172044]"
[O-][N+](=O)c1c(=O)n(C)c(=O)n(C)c1/C=C/c1ccc(CC)cc1,"[-0.407264, 0.614973, -0.379061, -0.240493, 0.488093, -0.491612, -0.179149, -0.203138, 0.568597, -0.539691, -0.088286, -0.221725, 0.257779, -0.176631, -0.09135, 0.086922, -0.130883, -0.153429, 0.111971, -0.122893, -0.31919, -0.155855, -0.142439, 0.129519, 0.12344, 0.12157, 0.121073, 0.135406, 0.127575, 0.138783, 0.11415, 0.111049, 0.111147, 0.078848, 0.079562, 0.100845, 0.101517, 0.101878, 0.110111, 0.108282]"
Cc1c(N)cnc(N2CCc3ccccc32)c1C#N,"[-0.374195, 0.093479, 0.167599, -0.645429, 0.01562, -0.381369, 0.284909, -0.21429, -0.008691, -0.167717, 0.024617, -0.149342, -0.139296, -0.106928, -0.199874, 0.140523, -0.143082, 0.317698, -0.484917, 0.140058, 0.133833, 0.137991, 0.329997, 0.316706, 0.108982, 0.082333, 0.065275, 0.099623, 0.099054, 0.114204, 0.105662, 0.109989, 0.126977]"
CC(C)Cn1c(=O)[nH]c2c1c(=O)n(C)c(=O)n2C,"[-0.36433, 0.103851, -0.362066, -0.050296, -0.135085, 0.603433, -0.584836, -0.43961, 0.271417, -0.194609, 0.462573, -0.528689, -0.20062, -0.1982, 0.569263, -0.571115, -0.127422, -0.208447, 0.099157, 0.107673, 0.10758, 0.048735, 0.106153, 0.108296, 0.106445, 0.089111, 0.0867, 0.359442, 0.125492, 0.118777, 0.114087, 0.118324, 0.141352, 0.117464]"
CC(C)n1c(NCc2nc3ccccc3n2C)nc2ccccc12,"[-0.396315, 0.229072, -0.388807, -0.165121, 0.427854, -0.449554, -0.049215, 0.281158, -0.498578, 0.150937, -0.158912, -0.122034, -0.10423, -0.185893, 0.072234, -0.038025, -0.210669, -0.539628, 0.155407, -0.161185, -0.12255, -0.110453, -0.187851, 0.094515, 0.113968, 0.121592, 0.121918, 0.036456, 0.117016, 0.122563, 0.122826, 0.295384, 0.096517, 0.092179, 0.121999, 0.105322, 0.105543, 0.114125, 0.109819, 0.11418, 0.128948, 0.12068, 0.101622, 0.103615, 0.111572]"
Cc1cc(C)c(S(=O)(=O)N(C)C(=O)c2occc2C)c(C)c1,"[-0.382453, 0.213013, -0.238992, 0.196895, -0.389215, -0.261528, 1.151453, -0.551327, -0.54998, -0.297358, -0.205515, 0.474599, -0.518234, -0.016578, -0.132875, 0.056086, -0.27006, 0.124651, -0.358634, 0.200574, -0.390302, -0.238381, 0.124942, 0.130032, 0.123051, 0.121161, 0.127533, 0.118294, 0.138328, 0.120525, 0.102911, 0.109522, 0.120353, 0.155421, 0.131151, 0.122963, 0.127353, 0.125653, 0.141821, 0.120169, 0.122978]"
CC1(O)C(O)C(CO)OC1n1cc(C(=O)O)c2c(N)ncnc12,"[-0.414691, 0.25654, -0.572894, 0.106358, -0.526262, 0.094026, 0.047734, -0.528592, -0.314382, 0.191919, -0.068468, -0.056352, -0.191033, 0.650344, -0.518336, -0.549647, -0.192327, 0.471012, -0.645344, -0.517085, 0.267761, -0.432755, 0.301911, 0.124482, 0.130291, 0.134996, 0.354771, 0.059267, 0.373647, 0.066243, 0.080816, 0.069104, 0.373438, 0.074694, 0.131528, 0.413945, 0.343561, 0.334403, 0.075376]"
O=C1Nc2ccccc2[C@H]1CNC=CC1=CCCCC1,"[-0.559064, 0.555048, -0.422985, 0.185958, -0.214492, -0.086549, -0.131555, -0.115188, -0.018235, -0.16268, 0.00627, -0.345241, 0.066412, -0.300741, 0.094101, -0.198757, -0.109882, -0.123023, -0.11623, -0.155842, 0.341288, 0.125133, 0.105294, 0.102987, 0.10083, 0.121554, 0.072878, 0.089201, 0.273982, 0.088241, 0.106921, 0.083025, 0.065149, 0.067966, 0.061389, 0.067758, 0.06275, 0.065536, 0.077618, 0.073175]"
Cc1c(CN)c2cc(-c3ccccc3)ccc2n1C,"[-0.383326, 0.140573, -0.167332, 0.070415, -0.697009, -0.02809, -0.180971, 0.037426, 0.069323, -0.146217, -0.096476, -0.114908, -0.094781, -0.147526, -0.155462, -0.188251, 0.095251, -0.034875, -0.213648, 0.124247, 0.125606, 0.134795, 0.057724, 0.066419, 0.278556, 0.278113, 0.106672, 0.103482, 0.102347, 0.101562, 0.100136, 0.105659, 0.103935, 0.110733, 0.119683, 0.11394, 0.102274]"
s1c(N2CCCC2)nc(CCNC(=O)/C(=C\CC)C)c1,"[-0.022601, 0.264849, -0.14315, -0.014776, -0.134496, -0.142628, -0.003453, -0.487968, 0.244775, -0.209662, 0.042399, -0.426924, 0.542357, -0.56037, -0.014208, -0.144396, -0.068365, -0.322909, -0.357881, -0.326451, 0.062057, 0.067017, 0.077708, 0.085585, 0.079726, 0.084351, 0.073853, 0.06234, 0.099343, 0.096979, 0.077944, 0.071536, 0.295332, 0.095742, 0.070694, 0.064173, 0.103739, 0.097226, 0.099209, 0.120983, 0.1208, 0.113967, 0.165556]"
COc1cccc(C2NC(=O)NC(C)=C2C(N)=O)c1,"[-0.129837, -0.219255, 0.272249, -0.250433, -0.051718, -0.171262, 0.05975, 0.150428, -0.480201, 0.687198, -0.640435, -0.460087, 0.307055, -0.412691, -0.299386, 0.626454, -0.705509, -0.596071, -0.269034, 0.095035, 0.095693, 0.109282, 0.117747, 0.105206, 0.1027, 0.055501, 0.333543, 0.336543, 0.14699, 0.132807, 0.136925, 0.349163, 0.339386, 0.126267]"
CN1C(=O)/C(=C/C(=O)O)SC1=NNC(=O)c1ccccc1,"[-0.201735, -0.092867, 0.472407, -0.518373, 0.002803, -0.264215, 0.693527, -0.569642, -0.542395, 0.017433, 0.182294, -0.210478, -0.240481, 0.527895, -0.581202, -0.043387, -0.108146, -0.09986, -0.086316, -0.096094, -0.103009, 0.12391, 0.123401, 0.13054, 0.162322, 0.439897, 0.30567, 0.119071, 0.11587, 0.11287, 0.115134, 0.113159]"
CC(C)n1nc(CNc2ccc(F)cc2)[nH]c1=O,"[-0.385324, 0.224248, -0.391475, -0.081067, -0.363702, 0.298603, -0.055727, -0.392103, 0.213065, -0.181035, -0.213648, 0.267433, -0.175735, -0.208668, -0.188739, -0.443617, 0.587938, -0.611741, 0.122218, 0.116739, 0.114639, 0.057616, 0.121983, 0.117458, 0.117803, 0.092774, 0.103377, 0.271955, 0.123327, 0.14083, 0.136879, 0.116903, 0.346795]"
Clc1nc2sccn2c1S(=O)(=O)n1c2c(nccc2)cc1,"[-0.026599, 0.236784, -0.42986, 0.237014, 0.12327, -0.211321, -0.017145, 0.023743, -0.224004, 1.134992, -0.51654, -0.517718, -0.235515, 0.097173, 0.18637, -0.364567, 0.081613, -0.148759, -0.125881, -0.262147, 0.007364, 0.181683, 0.155108, 0.084006, 0.118418, 0.120281, 0.158761, 0.133474]"
COc1ncccc1C(=O)C(C#N)c1nc(C(C)C)cs1,"[-0.126445, -0.211648, 0.399113, -0.413087, 0.141568, -0.186569, -0.003365, -0.203839, 0.47051, -0.422606, -0.17469, 0.314, -0.437013, 0.171498, -0.385359, 0.209484, 0.078035, -0.359067, -0.358095, -0.274488, 0.064958, 0.115355, 0.107814, 0.103685, 0.093704, 0.128226, 0.12172, 0.160948, 0.067455, 0.105658, 0.108575, 0.10776, 0.106498, 0.105564, 0.107821, 0.166323]"
NC(=O)C1CCCN1S(=O)(=O)c1ccnc(Cl)c1,"[-0.705409, 0.573948, -0.540077, 0.011887, -0.15182, -0.129521, 0.002308, -0.311339, 1.115893, -0.569854, -0.553315, -0.039083, -0.144129, 0.116263, -0.353771, 0.304834, -0.11929, -0.152146, 0.336991, 0.348334, 0.082921, 0.090289, 0.090345, 0.093384, 0.083203, 0.066958, 0.072187, 0.136753, 0.10001, 0.143244]"
Cc1ccccc1C1NC(=O)c2c(sc3c2CCN(C(C)C)C3)N1,"[-0.38065, 0.119041, -0.163294, -0.093249, -0.106303, -0.114663, -0.065277, 0.280449, -0.486621, 0.55932, -0.580553, -0.267289, 0.185915, -0.017257, -0.078637, 0.063618, -0.175914, -0.015127, -0.241262, 0.206454, -0.386458, -0.395835, -0.043543, -0.394395, 0.118544, 0.124498, 0.12018, 0.105476, 0.101845, 0.108519, 0.098369, 0.053208, 0.324917, 0.099746, 0.090179, 0.046015, 0.071988, 0.038906, 0.106185, 0.107317, 0.110248, 0.104808, 0.108646, 0.11396, 0.076695, 0.053207, 0.308075]"
COc1ccc2c(c1O)C(C1C(C)(C)C1(C)C)NCC2,"[-0.127041, -0.241747, 0.101862, -0.192383, -0.178414, 0.081016, -0.084082, 0.165043, -0.46362, 0.15292, -0.197061, 0.15122, -0.37721, -0.370378, 0.152222, -0.355612, -0.368089, -0.474258, 0.023951, -0.184101, 0.090463, 0.092884, 0.104791, 0.122357, 0.107542, 0.386426, 0.057526, 0.079134, 0.102857, 0.104044, 0.104071, 0.095155, 0.104269, 0.106799, 0.098427, 0.098466, 0.105278, 0.101003, 0.100763, 0.104626, 0.24426, 0.038037, 0.066104, 0.085289, 0.085192]"
FC(F)(C(F)(F)C(F)F)C(F)(F)COc1nc(N)nc(C)c1,"[-0.164731, 0.281438, -0.164929, 0.307735, -0.172973, -0.171978, 0.322317, -0.183344, -0.18405, 0.403757, -0.190591, -0.189334, -0.087572, -0.223861, 0.482566, -0.582736, 0.621709, -0.68205, -0.570264, 0.400235, -0.403577, -0.435616, 0.088633, 0.118808, 0.118272, 0.359717, 0.35035, 0.129187, 0.133242, 0.132695, 0.156948]"
CC(=O)N1CCN(c2cnccn2)CC(CO)C1,"[-0.479471, 0.570638, -0.565824, -0.204228, -0.054215, -0.055553, -0.163969, 0.280544, -0.050014, -0.272776, -0.023058, 0.062765, -0.364112, -0.061967, -0.062339, 0.103647, -0.560862, -0.055013, 0.152416, 0.150111, 0.149077, 0.094275, 0.074603, 0.084341, 0.097195, 0.102961, 0.097904, 0.098373, 0.07457, 0.083021, 0.063288, 0.058408, 0.04728, 0.354862, 0.086453, 0.086669]"
O=C(NCC1(N2CCOCC2)CCCCC1)c1c[nH]c2ccccc12,"[-0.552316, 0.533609, -0.416135, -0.054954, 0.186987, -0.224571, -0.079667, 0.041972, -0.300807, 0.040337, -0.07707, -0.195538, -0.116331, -0.119952, -0.116552, -0.194953, -0.210819, 0.003348, -0.28211, 0.159395, -0.201741, -0.102818, -0.126733, -0.123117, 0.004984, 0.277441, 0.085342, 0.067999, 0.081001, 0.052603, 0.048428, 0.07019, 0.049983, 0.07044, 0.086419, 0.057296, 0.078829, 0.08266, 0.064619, 0.064385, 0.062128, 0.063696, 0.067158, 0.061808, 0.071955, 0.075206, 0.116969, 0.331577, 0.121026, 0.100804, 0.103328, 0.112263]"
Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3c(Cl)n[nH]c3c2)c1=O,"[-0.23095, -0.072079, 0.03968, 0.740873, -0.227617, -0.231168, -0.238862, -0.338675, 0.551636, -0.512281, -0.252188, 0.20208, -0.180015, -0.081263, -0.08749, 0.162759, -0.075829, -0.28956, -0.149417, 0.179871, -0.237024, 0.580858, -0.536256, 0.12411, 0.141105, 0.123558, 0.174716, 0.132228, 0.11762, 0.318053, 0.151527]"
CC(C)C[C@@H](CSc1ccccc1)N1CCN(C)CCC1=O,"[-0.371707, 0.140648, -0.363605, -0.218012, 0.135966, -0.199168, -0.118053, 0.069154, -0.129175, -0.087199, -0.10926, -0.086973, -0.139412, -0.214785, -0.036915, -0.067668, -0.142299, -0.23061, -0.007932, -0.2714, 0.527537, -0.58401, 0.110066, 0.095174, 0.093778, 0.034174, 0.093604, 0.101551, 0.101616, 0.074097, 0.07457, 0.063827, 0.100994, 0.121434, 0.111727, 0.107047, 0.102551, 0.106351, 0.108324, 0.071211, 0.094461, 0.071771, 0.054389, 0.099767, 0.075847, 0.10192, 0.03996, 0.077481, 0.114603, 0.102582]"
Cc1ccc(CNc2nc(-c3ccco3)nn2S(C)(=O)=O)o1,"[-0.404258, 0.285679, -0.28871, -0.250113, 0.161376, -0.036863, -0.402942, 0.463781, -0.51177, 0.27755, 0.132761, -0.198629, -0.202825, 0.041873, -0.139762, -0.359354, -0.186429, 1.246487, -0.52686, -0.582733, -0.540882, -0.193509, 0.129892, 0.141638, 0.12851, 0.147569, 0.145455, 0.104386, 0.104792, 0.293006, 0.152768, 0.146226, 0.117248, 0.198767, 0.209114, 0.196761]"
CCc1cc2ccc(-n3cnnn3)c(C)c2nc1Cl,"[-0.31991, -0.111973, 0.027018, -0.126163, 0.030802, -0.120186, -0.152283, 0.079107, 0.099477, 0.086505, -0.280614, -0.076537, -0.147978, 0.044635, -0.367413, 0.162413, -0.376216, 0.258982, -0.123554, 0.105442, 0.10348, 0.112051, 0.088834, 0.090193, 0.119946, 0.125201, 0.129984, 0.154258, 0.125463, 0.130174, 0.128864]"
FC(F)(c1oc2c(n1)cccc2)C(O)c1occc1,"[-0.203343, 0.407858, -0.199542, 0.252436, -0.1785, 0.183272, 0.135165, -0.398932, -0.143999, -0.105137, -0.083304, -0.183868, 0.053311, -0.49911, 0.133547, -0.150667, 0.020172, -0.198857, -0.230577, 0.131166, 0.112698, 0.114078, 0.142095, 0.110664, 0.358137, 0.122752, 0.143847, 0.154636]"
Cc1cc2c(cc1-c1cn(C(C)CCc3ccco3)nn1)OCO2,"[-0.367429, 0.116964, -0.264857, 0.160721, 0.146391, -0.231204, -0.022131, 0.112481, -0.167065, 0.116412, 0.1482, -0.387259, -0.178774, -0.191129, 0.230585, -0.269747, -0.203248, 0.002372, -0.171783, -0.147501, -0.286335, -0.256091, 0.227687, -0.256886, 0.113066, 0.118844, 0.112758, 0.137937, 0.141633, 0.148461, 0.069424, 0.123498, 0.123259, 0.122296, 0.090185, 0.090458, 0.103032, 0.099279, 0.147379, 0.139062, 0.113523, 0.073947, 0.071582]"
O1[C@H]2c3c4c(c5c6c(c4)cccc6C=C5)ccc3[C@H](O)[C@@H](O)[C@@H]12,"[-0.292467, 0.059985, -0.028953, 0.033489, 0.045059, 0.010811, -0.059162, 0.074687, -0.169596, -0.126312, -0.105358, -0.102573, 0.057199, -0.169019, -0.152367, -0.133477, -0.122473, -0.003089, 0.140973, -0.561843, 0.156474, -0.556557, 0.04098, 0.082248, 0.111017, 0.111407, 0.106932, 0.116199, 0.121259, 0.1172, 0.115142, 0.104322, 0.057441, 0.391805, 0.053314, 0.375235, 0.100067]"
CCN(c1ncccc1C(=O)O)S(=O)(=O)c1cccs1,"[-0.362308, 0.039219, -0.315617, 0.332527, -0.37485, 0.127383, -0.186735, -0.033536, -0.233745, 0.667985, -0.507802, -0.529046, 1.145253, -0.556011, -0.532195, -0.21977, -0.054179, -0.115509, -0.150954, 0.157835, 0.099906, 0.115276, 0.119631, 0.089152, 0.09305, 0.085939, 0.124997, 0.123043, 0.407157, 0.141698, 0.138671, 0.163534]"
O=C(OC)C1=C(C(=O)C)C(c2ccc(CC)cc2)n2c(nnn2)N1,"[-0.494277, 0.549597, -0.214385, -0.13095, 0.039746, -0.149768, 0.537724, -0.460765, -0.481015, 0.074283, 0.01978, -0.119578, -0.14527, 0.117949, -0.127381, -0.316804, -0.145799, -0.125412, -0.00261, 0.391241, -0.37752, -0.069951, -0.153347, -0.354969, 0.120159, 0.115324, 0.112366, 0.154522, 0.141649, 0.149166, 0.099039, 0.105944, 0.11462, 0.080869, 0.080468, 0.102138, 0.102812, 0.102921, 0.113619, 0.11199, 0.331873]"
O=C(OCc1ccccc1)N1C(=O)N(C(=O)C)C[C@H]1C(=O)OC,"[-0.565461, 0.700786, -0.269732, 0.032301, 0.06752, -0.140432, -0.093423, -0.11251, -0.095563, -0.15733, -0.314082, 0.627841, -0.491521, -0.265113, 0.617266, -0.515164, -0.488037, -0.043404, -0.011513, 0.558261, -0.491542, -0.252965, -0.128588, 0.090249, 0.088108, 0.113743, 0.106327, 0.1024, 0.100898, 0.109971, 0.159769, 0.15453, 0.158529, 0.100856, 0.098228, 0.116724, 0.115285, 0.111055, 0.105733]"
S(c1c2c(nc(C)[nH]c2=O)ccc1C)c1cc(N(C)C)ncc1,"[-0.02699, 0.008483, -0.170883, 0.240155, -0.506266, 0.489111, -0.44785, -0.438194, 0.554682, -0.549039, -0.153703, -0.112107, 0.123144, -0.377834, 0.125016, -0.304067, 0.333611, -0.103273, -0.216423, -0.220884, -0.428992, 0.118484, -0.248346, 0.148445, 0.147393, 0.147558, 0.340762, 0.124191, 0.115064, 0.123411, 0.12101, 0.116227, 0.127826, 0.089337, 0.101376, 0.101, 0.102565, 0.114342, 0.094027, 0.082728, 0.114905]"
CC(=O)Oc1c(I)c(=O)n(C)c2ccccc12,"[-0.496064, 0.691306, -0.515351, -0.307724, 0.252635, -0.211236, -0.001284, 0.480759, -0.547926, -0.072346, -0.217334, 0.170759, -0.199383, -0.053095, -0.120658, -0.089014, -0.084111, 0.169555, 0.159996, 0.168234, 0.114649, 0.115962, 0.135238, 0.119978, 0.110069, 0.113121, 0.113265]"
N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccccc1,"[-0.45967, 0.286338, -0.183351, 0.274204, 0.017189, -0.116703, -0.091324, -0.08999, -0.094132, -0.116825, -0.496466, 0.614949, -0.655325, -0.496757, 0.27426, 0.016195, -0.115845, -0.09466, -0.088641, -0.091685, -0.115851, 0.115629, 0.110706, 0.107174, 0.108795, 0.112877, 0.357173, 0.357567, 0.112618, 0.108733, 0.106903, 0.110917, 0.115]"
C[C@@H](NP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)O,"[-0.387565, 0.160241, -0.675051, 1.503634, -0.861987, -0.695602, -0.685327, 0.455839, -0.598512, -0.166441, -0.015026, -0.130519, -0.151917, 0.009334, 0.637543, -0.593111, -0.534673, 0.123903, 0.130405, 0.122122, 0.066123, 0.320577, 0.46105, 0.458538, 0.065311, 0.075258, 0.085272, 0.090297, 0.093538, 0.100688, 0.091621, 0.444439]"
O=C(O)c1nnn(-c2ccc(F)cc2)c1C1COc2ccccc2O1,"[-0.525009, 0.643623, -0.514922, -0.101034, -0.221812, -0.107745, 0.080487, 0.097101, -0.091759, -0.214162, 0.315066, -0.158459, -0.211294, -0.121849, 0.081854, 0.113155, -0.01649, -0.220049, 0.139247, -0.191384, -0.112229, -0.109755, -0.187634, 0.146692, -0.242428, 0.408873, 0.130602, 0.149213, 0.146967, 0.133828, 0.094043, 0.078057, 0.113911, 0.132318, 0.107576, 0.106462, 0.128942]"
CC(O)CCn1cnc2c(Cl)ccc(Cl)c2c1=O,"[-0.421167, 0.308007, -0.592748, -0.215132, -0.024174, -0.129291, 0.221818, -0.420767, 0.189396, 0.076521, -0.110494, -0.111881, -0.153974, 0.15586, -0.100216, -0.172494, 0.497281, -0.514028, 0.123096, 0.116107, 0.122257, 0.014264, 0.381594, 0.100192, 0.093872, 0.093402, 0.086076, 0.106955, 0.140973, 0.138694]"
O=C(OC(C)(C)C)N([C@@H](C(=O)N[C@H](C(=O)OC)C)C)CC=C,"[-0.580644, 0.66927, -0.349294, 0.454008, -0.445793, -0.438144, -0.424237, -0.261694, 0.052631, 0.51733, -0.541703, -0.44451, 0.081565, 0.553767, -0.501026, -0.25424, -0.128344, -0.368424, -0.37283, -0.015811, -0.052701, -0.323722, 0.12493, 0.13061, 0.12492, 0.126402, 0.125835, 0.122595, 0.122319, 0.122974, 0.124542, 0.086874, 0.283401, 0.092793, 0.103308, 0.11318, 0.103235, 0.127504, 0.123409, 0.124663, 0.126961, 0.114702, 0.120107, 0.085469, 0.089591, 0.093021, 0.13213, 0.129073]"
NCC1(c2ccc(Cl)cc2Cl)CCNC(=O)C1,"[-0.656974, 0.016036, 0.11718, -0.019781, -0.103176, -0.166791, 0.171713, -0.126681, -0.225983, 0.114915, -0.06633, -0.207713, 0.039277, -0.435278, 0.569226, -0.619284, -0.329933, 0.28695, 0.284232, 0.07379, 0.041985, 0.112971, 0.129492, 0.141868, 0.093097, 0.096714, 0.074229, 0.048343, 0.311652, 0.119089, 0.115166]"
CN(C)CC(O)(C(=O)c1ccccc1)c1ccccc1,"[-0.228209, -0.105484, -0.226704, -0.128448, 0.182403, -0.534761, 0.383382, -0.437183, -0.020146, -0.101167, -0.100286, -0.079604, -0.099794, -0.104922, 0.016925, -0.134873, -0.088668, -0.105373, -0.093181, -0.122176, 0.098782, 0.101597, 0.083653, 0.091744, 0.097943, 0.082484, 0.077263, 0.092811, 0.347093, 0.117678, 0.106571, 0.100998, 0.107564, 0.110172, 0.103928, 0.100013, 0.100401, 0.10092, 0.106655]"
CCOC1(C)OC2C(CO)OC(n3cnc4c(N)ncnc34)C2O1,"[-0.359691, 0.132153, -0.37437, 0.645311, -0.503663, -0.370834, 0.082143, 0.101957, 0.06237, -0.539866, -0.332785, 0.245743, -0.140102, 0.147844, -0.402157, -0.054612, 0.438337, -0.635744, -0.514286, 0.276351, -0.48374, 0.277127, 0.058854, -0.361497, 0.111949, 0.114497, 0.114878, 0.05447, 0.051132, 0.153062, 0.153283, 0.150038, 0.065154, 0.06527, 0.055296, 0.088208, 0.372781, 0.082008, 0.119666, 0.348643, 0.355808, 0.077428, 0.071585]"
CCOC(=O)CNC(=O)Sc1ccc(O)cc1,"[-0.365778, 0.123783, -0.289357, 0.6007, -0.523318, -0.124192, -0.377182, 0.502775, -0.535916, -0.186342, 0.050151, -0.102336, -0.219979, 0.338135, -0.504692, -0.251792, -0.076669, 0.119405, 0.117208, 0.117175, 0.069747, 0.069761, 0.11617, 0.115697, 0.305687, 0.115022, 0.137024, 0.409846, 0.130964, 0.118303]"
Clc1c(Cl)ccc(NC(=NC2=NC(=O)CN2C(C)(C)C)N)c1,"[-0.093275, 0.11211, 0.066003, -0.108007, -0.116353, -0.185372, 0.254727, -0.449961, 0.637601, -0.588112, 0.540906, -0.652541, 0.579293, -0.558686, -0.183891, -0.184025, 0.364095, -0.410361, -0.414496, -0.414797, -0.652502, -0.255457, 0.132639, 0.134197, 0.315888, 0.121347, 0.120376, 0.118454, 0.127545, 0.114922, 0.111785, 0.11874, 0.116586, 0.115379, 0.110602, 0.115743, 0.336855, 0.362265, 0.13978]"
NC(=O)c1sc2c(c1N)C(c1ccccc1)CC(=O)N2,"[-0.711134, 0.60225, -0.6073, -0.327083, -0.01378, 0.149094, -0.18056, 0.293712, -0.606017, 0.017078, 0.069923, -0.138421, -0.082858, -0.107329, -0.090156, -0.161493, -0.290228, 0.597953, -0.557372, -0.391568, 0.337152, 0.345561, 0.332507, 0.320014, 0.076213, 0.102806, 0.103697, 0.103085, 0.105156, 0.104822, 0.132098, 0.138271, 0.33391]"
COC(=O)C(O)C1CCN(Cc2cn3ccccc3c2C#N)CC1,"[-0.123279, -0.265865, 0.545292, -0.495399, 0.080697, -0.536473, 0.001342, -0.196716, -0.028743, -0.189104, -0.059554, 0.035708, -0.185664, 0.09142, -0.009168, -0.165998, -0.077782, -0.158336, 0.123672, -0.160326, 0.306922, -0.496503, -0.023854, -0.177547, 0.104224, 0.11227, 0.105102, 0.062323, 0.37527, 0.05838, 0.079113, 0.078435, 0.061477, 0.06748, 0.088062, 0.060064, 0.139269, 0.121048, 0.128578, 0.114762, 0.13488, 0.060631, 0.051617, 0.087121, 0.075155]"
CN(C1(CN)CCCC1)S(=O)(=O)c1cn(C)cn1,"[-0.212885, -0.294537, 0.213452, -0.008187, -0.689301, -0.186663, -0.119006, -0.110327, -0.217421, 1.098523, -0.563367, -0.573348, -0.058182, -0.105622, 0.087595, -0.237607, 0.079939, -0.372372, 0.090139, 0.108732, 0.120197, 0.074427, 0.05393, 0.270817, 0.281251, 0.085697, 0.090047, 0.065587, 0.071837, 0.06707, 0.065149, 0.082875, 0.083373, 0.152933, 0.118489, 0.127083, 0.131716, 0.127967]"
s1nnc(C)c1C1=NNC2SC(C(C)(C)C)=NN12,"[0.165511, -0.185569, -0.163147, 0.226882, -0.387839, -0.136634, 0.245475, -0.232782, -0.268212, 0.189236, -0.139258, 0.153716, 0.229815, -0.378947, -0.383436, -0.382723, -0.263037, -0.110567, 0.139409, 0.132441, 0.132458, 0.293275, 0.083532, 0.11631, 0.113489, 0.11256, 0.123165, 0.117784, 0.110356, 0.121083, 0.109707, 0.115947]"
c1cncc(-c2nnc3n2CC(CSc2nccs2)S3)c1,"[-0.139251, 0.094616, -0.330606, 0.077471, -0.023083, 0.212174, -0.291479, -0.294986, 0.201973, -0.093003, -0.028503, 0.02027, -0.182869, -0.024859, 0.117583, -0.350271, 0.036581, -0.231857, 0.087574, -0.061, -0.075458, 0.124101, 0.088192, 0.096255, 0.106182, 0.098714, 0.098667, 0.128477, 0.137068, 0.121262, 0.168027, 0.112037]"
CCOC(=O)C1CCCN(c2c(N3CCOCC3)c(=O)c2=O)C1,"[-0.363058, 0.122094, -0.293695, 0.591218, -0.540479, -0.13294, -0.13252, -0.146531, -0.023463, -0.184686, -0.009442, 0.013057, 0.002304, -0.076597, 0.043178, -0.304858, 0.041028, -0.078045, 0.283361, -0.398143, 0.24151, -0.455515, -0.034831, 0.115772, 0.115258, 0.114551, 0.066131, 0.06536, 0.10007, 0.083844, 0.078059, 0.085184, 0.080681, 0.060095, 0.075946, 0.086236, 0.09717, 0.079229, 0.056327, 0.055405, 0.086594, 0.086583, 0.105088, 0.073534, 0.069938]"
CNCC1Cc2ccccc2C1Oc1cccc2ccccc12,"[-0.177182, -0.402575, -0.013074, -0.046583, -0.198678, 0.085001, -0.157489, -0.094985, -0.113231, -0.117675, -0.028493, 0.13654, -0.284741, 0.208556, -0.203071, -0.07902, -0.170638, 0.080874, -0.144638, -0.100869, -0.097932, -0.125935, -0.030735, 0.094424, 0.062617, 0.086778, 0.235962, 0.076151, 0.052601, 0.066325, 0.091229, 0.087702, 0.10817, 0.098973, 0.101972, 0.101695, 0.040815, 0.128398, 0.107094, 0.11002, 0.110544, 0.105622, 0.107154, 0.10233]"
Cn1ccc(C2CCCCCN2C(=O)c2c(Cl)cnn2C)n1,"[-0.252789, 0.220404, -0.09968, -0.29512, 0.140034, 0.077943, -0.171107, -0.116882, -0.125935, -0.145267, -0.02429, -0.183896, 0.468194, -0.545621, -0.082401, 0.005099, -0.06287, -0.082178, -0.310368, 0.216433, -0.252611, -0.38616, 0.120667, 0.119786, 0.127572, 0.132718, 0.129847, 0.083731, 0.075063, 0.095347, 0.071466, 0.077089, 0.06828, 0.070965, 0.080848, 0.071628, 0.064987, 0.086343, 0.14345, 0.141468, 0.114023, 0.133793]"
Cn1c(SCc2ccccc2F)cc(=O)n(C)c1=O,"[-0.214172, -0.128566, 0.194831, -0.052136, -0.166382, -0.015431, -0.117899, -0.120901, -0.057353, -0.224677, 0.25113, -0.152043, -0.437684, 0.538404, -0.550768, -0.183893, -0.206173, 0.578566, -0.564059, 0.140121, 0.118082, 0.117489, 0.12319, 0.125449, 0.120261, 0.112617, 0.112829, 0.14063, 0.161937, 0.125343, 0.117616, 0.113641]"
CC(C)c1c(N)cc2c(c1N)CCC1C(C)(C(=O)O)CCCC21C,"[-0.368674, 0.133072, -0.366923, -0.183686, 0.258564, -0.660458, -0.327016, 0.03557, -0.104375, 0.203078, -0.653354, -0.13215, -0.156768, -0.045919, 0.032224, -0.374861, 0.6384, -0.563597, -0.535561, -0.167344, -0.119916, -0.174495, 0.138529, -0.381632, 0.109249, 0.104289, 0.101832, 0.042643, 0.100471, 0.106238, 0.10905, 0.311483, 0.294504, 0.109062, 0.294709, 0.299105, 0.07102, 0.069954, 0.074672, 0.080944, 0.065396, 0.11141, 0.113699, 0.116553, 0.420376, 0.079265, 0.078998, 0.070783, 0.072232, 0.073734, 0.074259, 0.103466, 0.107542, 0.110353]"
O=C1C(CO)=C(/C=C/CCCCC)[C@@H](O)[C@@H]2O[C@H]12,"[-0.47121, 0.412406, -0.142778, 0.110264, -0.543248, 0.082339, -0.187114, -0.030568, -0.134156, -0.118521, -0.129981, -0.070347, -0.330108, 0.167555, -0.535041, 0.03587, -0.283088, -0.017547, 0.070642, 0.055344, 0.374162, 0.109702, 0.092637, 0.082723, 0.081086, 0.065035, 0.068216, 0.068913, 0.065889, 0.060357, 0.060448, 0.095501, 0.097622, 0.097142, 0.053626, 0.37853, 0.097029, 0.110668]"
N#CCCc1c(Cl)nc(C2CC2)nc1C(F)(F)F,"[-0.474782, 0.341589, -0.161436, -0.157338, -0.031379, 0.291789, -0.067443, -0.427836, 0.432708, -0.108321, -0.20844, -0.206549, -0.373163, 0.052218, 0.730846, -0.237057, -0.230715, -0.236161, 0.123203, 0.134634, 0.108128, 0.106176, 0.11429, 0.122583, 0.120437, 0.122115, 0.119905]"
O=C(OCCCC)C(=O)/C=C1/OC(O)=CC(OC)=C1,"[-0.513909, 0.501844, -0.268979, 0.068493, -0.160293, -0.074041, -0.32932, 0.327371, -0.475521, -0.439757, 0.390404, -0.243823, 0.549109, -0.489158, -0.469102, 0.366876, -0.172999, -0.138111, -0.412613, 0.06883, 0.07099, 0.08301, 0.083511, 0.06502, 0.064853, 0.09706, 0.099437, 0.099237, 0.141006, 0.431092, 0.188449, 0.111836, 0.11719, 0.11198, 0.150028]"
COc1cc(C(C)(N)C(=O)O)ccc1P(=O)(O)O,"[-0.130179, -0.202338, 0.29262, -0.262645, 0.098165, 0.184796, -0.391564, -0.702847, 0.610465, -0.575225, -0.525665, -0.192115, -0.025976, -0.357031, 1.380072, -0.843089, -0.696066, -0.696969, 0.107594, 0.116352, 0.109366, 0.113022, 0.128849, 0.127256, 0.130369, 0.299476, 0.3111, 0.442738, 0.114806, 0.122995, 0.452071, 0.459595]"
Cc1noc(-c2ccccc2)c1C(=O)N1CC2OCCN(C)C2C1,"[-0.384532, 0.258618, -0.287771, -0.066143, 0.180185, 0.023496, -0.112586, -0.086965, -0.09095, -0.093989, -0.116332, -0.260839, 0.51179, -0.566551, -0.159258, -0.078906, 0.142958, -0.319615, 0.043461, -0.072472, -0.198875, -0.235474, 0.035464, -0.068649, 0.145407, 0.133738, 0.144368, 0.112782, 0.108536, 0.107021, 0.110894, 0.112517, 0.093438, 0.094493, 0.042742, 0.05696, 0.078665, 0.063586, 0.080692, 0.074724, 0.105489, 0.111144, 0.063888, 0.072932, 0.08992]"
O=C(OC(C)(C)C)N[C@H](C(=O)C(=O)N)CCCC,"[-0.591217, 0.732265, -0.375226, 0.452334, -0.422902, -0.438269, -0.438612, -0.499316, 0.067749, 0.332447, -0.397476, 0.506371, -0.526524, -0.66035, -0.171638, -0.129265, -0.072854, -0.327487, 0.119617, 0.120517, 0.121635, 0.121648, 0.126164, 0.125838, 0.126421, 0.121115, 0.124733, 0.312422, 0.096883, 0.35693, 0.340642, 0.085563, 0.09233, 0.081069, 0.068669, 0.063966, 0.061831, 0.09961, 0.097884, 0.094481]"
CNC(=O)CS(=O)(=O)c1nnc(N2CCOCC2)n1CC(C)C,"[-0.157922, -0.376114, 0.589888, -0.559096, -0.446213, 1.091788, -0.563706, -0.574035, 0.026216, -0.23599, -0.3109, 0.337419, -0.213055, -0.065305, 0.037564, -0.291163, 0.043245, -0.071794, -0.061463, -0.06172, 0.103368, -0.366958, -0.36531, 0.10211, 0.111271, 0.097709, 0.303179, 0.184946, 0.185888, 0.075365, 0.096446, 0.055445, 0.084245, 0.080369, 0.054803, 0.079431, 0.091646, 0.084706, 0.104907, 0.044844, 0.106242, 0.111501, 0.109504, 0.110687, 0.112724, 0.103287]"
O=C(CCSc1ccc2nncn2n1)Nc1ccccn1,"[-0.509612, 0.600988, -0.265835, -0.119292, -0.076416, 0.180579, -0.151106, -0.09374, 0.209933, -0.313007, -0.229448, 0.023257, 0.142305, -0.268345, -0.47397, 0.39363, -0.249795, -0.023865, -0.179243, 0.102163, -0.385239, 0.125246, 0.124831, 0.108935, 0.110898, 0.14252, 0.15407, 0.149265, 0.313289, 0.134172, 0.113059, 0.119186, 0.090588]"
Cn1cc(CC2C(OCC3CC3)CCN2S(C)(=O)=O)cn1,"[-0.251609, 0.215865, -0.174487, 0.001997, -0.194725, 0.096228, 0.157452, -0.279278, 0.045469, -0.026393, -0.231775, -0.246224, -0.217943, 0.018317, -0.368068, 1.21973, -0.530107, -0.605776, -0.590471, -0.06941, -0.365235, 0.117226, 0.117569, 0.127949, 0.133972, 0.094262, 0.095002, 0.050626, 0.038656, 0.053361, 0.050427, 0.086629, 0.109385, 0.113728, 0.110038, 0.111243, 0.092636, 0.100967, 0.064242, 0.067601, 0.18252, 0.182386, 0.188422, 0.107594]"
CCN(Cc1ccccc1)c1nc(C)cc(C#N)n1,"[-0.360415, 0.038137, -0.159919, -0.070366, 0.081588, -0.134992, -0.092588, -0.107579, -0.092413, -0.147634, 0.477897, -0.465611, 0.391659, -0.412287, -0.325388, 0.259292, 0.260271, -0.403696, -0.456851, 0.102707, 0.114903, 0.107879, 0.067613, 0.072397, 0.085752, 0.093068, 0.101694, 0.104936, 0.103961, 0.10107, 0.10341, 0.134787, 0.138625, 0.138515, 0.149578]"
S(=O)(=O)(N1[C@@H](C(=O)NO)CC(=C)C1)c1ccc(OCCC)cc1,"[1.1119, -0.56419, -0.552024, -0.329445, 0.038532, 0.478932, -0.534099, -0.244552, -0.425477, -0.205512, 0.17023, -0.425218, -0.055252, -0.151718, -0.055952, -0.203434, 0.290849, -0.232076, 0.05918, -0.104922, -0.324536, -0.23477, -0.033443, 0.07697, 0.29804, 0.350175, 0.116872, 0.108637, 0.146806, 0.144808, 0.088601, 0.085364, 0.126011, 0.138952, 0.067614, 0.063283, 0.081207, 0.075661, 0.103514, 0.102891, 0.098899, 0.13098, 0.121712]"
CN(C)C(=O)c1cc(Br)cc(N)c1O,"[-0.225706, -0.077091, -0.218665, 0.478161, -0.564484, -0.160924, -0.195907, 0.11019, -0.150538, -0.259443, 0.214974, -0.636439, 0.205175, -0.481274, 0.116955, 0.101104, 0.114142, 0.11807, 0.110409, 0.103017, 0.120485, 0.137403, 0.322519, 0.330192, 0.387674]"
CC(NC(=O)CC1=NCCN1)c1ccc2c(c1)OCCO2,"[-0.394139, 0.182155, -0.440788, 0.592314, -0.593025, -0.352489, 0.417072, -0.498646, 0.00611, 0.002802, -0.452379, 0.03677, -0.163457, -0.187175, 0.139265, 0.146378, -0.24531, -0.240165, 0.013069, 0.017347, -0.241563, 0.107311, 0.117407, 0.119411, 0.053659, 0.29757, 0.132429, 0.149759, 0.069951, 0.071414, 0.058639, 0.066272, 0.287008, 0.110115, 0.133699, 0.136883, 0.077281, 0.096533, 0.092314, 0.078196]"
CCOC(=O)C1C(=O)N=C(N2CCOCC2)NC1c1cccnc1,"[-0.363604, 0.125666, -0.287009, 0.606635, -0.535902, -0.31025, 0.598163, -0.541982, -0.618202, 0.516393, -0.172221, -0.063688, 0.032927, -0.292872, 0.036118, -0.061912, -0.452855, 0.149187, -0.009234, -0.081578, -0.138474, 0.089837, -0.33616, 0.05196, 0.117221, 0.115691, 0.114578, 0.07265, 0.066903, 0.134666, 0.085388, 0.090849, 0.0582, 0.08498, 0.058374, 0.085618, 0.080508, 0.101738, 0.301377, 0.069497, 0.117084, 0.11915, 0.089598, 0.094988]"
S(C(=N[O-])C(=O)c1ccc(OC)cc1)CC[N+](C)(C)C,"[-0.156763, -0.109321, -0.098251, -0.462252, 0.384732, -0.486321, -0.076965, -0.063722, -0.225966, 0.28119, -0.209162, -0.1373, -0.246493, -0.056014, -0.165001, -0.052382, 0.261325, -0.264696, -0.280299, -0.267993, 0.110389, 0.132701, 0.099121, 0.111179, 0.098475, 0.12365, 0.105373, 0.10967, 0.117748, 0.097791, 0.10242, 0.136743, 0.137986, 0.150474, 0.133915, 0.123596, 0.12887, 0.137627, 0.139952, 0.133974]"
Cc1nn(CC(C)C)c(N(C)C)c1CNC(C)C(=O)N1CCCCC1,"[-0.374706, 0.201592, -0.400059, 0.085643, -0.08025, 0.107687, -0.360654, -0.362227, 0.131128, -0.134471, -0.212118, -0.220654, -0.197049, 0.014967, -0.446489, 0.091538, -0.379919, 0.449928, -0.575807, -0.175692, -0.01767, -0.140715, -0.121142, -0.142537, -0.014797, 0.120446, 0.130457, 0.122041, 0.081607, 0.085389, 0.050566, 0.104352, 0.107174, 0.102842, 0.101603, 0.110143, 0.102966, 0.099857, 0.112207, 0.078394, 0.104483, 0.085142, 0.100219, 0.058205, 0.070263, 0.251074, 0.043722, 0.101696, 0.120041, 0.115149, 0.052825, 0.068144, 0.083036, 0.078097, 0.064202, 0.067718, 0.073897, 0.079562, 0.062001, 0.084954]"
Cc1cc(C2CCC2)nc(N2CCNC(=O)C2C)n1,"[-0.409326, 0.380106, -0.370203, 0.303893, -0.033025, -0.158068, -0.134512, -0.154399, -0.518142, 0.482139, -0.180807, -0.040349, 0.001467, -0.41359, 0.530259, -0.59721, 0.057323, -0.377053, -0.504233, 0.129539, 0.131118, 0.13256, 0.131172, 0.071136, 0.075399, 0.080462, 0.070893, 0.072937, 0.076879, 0.080457, 0.085355, 0.07039, 0.097814, 0.063511, 0.321649, 0.083003, 0.126789, 0.113108, 0.121561]"
CC1CCC(C(C)C)C(C#N)(N2CCNCC2)C1,"[-0.363718, 0.09002, -0.16437, -0.142328, -0.068323, 0.094899, -0.365956, -0.360218, 0.154265, 0.274465, -0.446577, -0.250487, -0.052847, 0.001658, -0.446599, -0.006391, -0.048812, -0.242667, 0.103838, 0.105069, 0.103699, 0.048201, 0.068843, 0.07903, 0.069879, 0.082167, 0.066352, 0.043749, 0.109825, 0.101124, 0.102769, 0.106543, 0.096984, 0.104613, 0.069769, 0.08288, 0.054842, 0.050104, 0.247167, 0.065262, 0.079118, 0.061709, 0.054524, 0.090343, 0.095581]"
NCC(Nc1cccc(Cl)c1Cl)c1ccncc1,"[-0.689859, 0.019307, 0.095691, -0.438519, 0.173053, -0.171917, -0.068633, -0.161698, 0.104516, -0.108287, -0.007536, -0.070067, 0.077541, -0.192388, 0.097434, -0.361309, 0.106034, -0.191295, 0.273771, 0.288497, 0.069785, 0.051742, 0.070227, 0.259025, 0.126045, 0.11553, 0.130157, 0.113513, 0.087552, 0.083837, 0.118249]"
O=C(O)CCc1ccc(=O)n(-c2nc3ccccc3o2)n1,"[-0.569584, 0.708116, -0.576589, -0.301263, -0.170904, 0.228903, -0.091157, -0.19314, 0.4905, -0.538486, -0.029988, 0.472573, -0.504899, 0.138505, -0.155411, -0.114673, -0.096629, -0.187881, 0.174545, -0.210505, -0.234644, 0.439362, 0.134891, 0.134459, 0.114703, 0.114932, 0.153515, 0.16368, 0.131707, 0.115726, 0.116236, 0.143397]"
O1O[C@]23[C@H](OC)O[C@@]1(C)CC[C@H]2CC(C)(C)CC3,"[-0.219704, -0.168537, 0.151205, 0.286942, -0.28673, -0.120333, -0.379428, 0.475274, -0.449086, -0.26353, -0.143247, -0.052771, -0.208396, 0.227713, -0.389658, -0.385811, -0.173129, -0.195473, 0.03512, 0.079565, 0.084723, 0.100973, 0.145078, 0.13757, 0.137877, 0.104013, 0.105355, 0.079018, 0.083003, 0.069492, 0.085181, 0.073457, 0.106066, 0.105511, 0.104472, 0.103308, 0.103579, 0.10685, 0.074946, 0.08271, 0.086745, 0.100084]"
COc1ccc(CCNC2C3OCC(O3)C(N)C2O)cc1,"[-0.131477, -0.223113, 0.253704, -0.248213, -0.135278, 0.080591, -0.206327, 0.036636, -0.456869, -0.001834, 0.303522, -0.327891, -0.006895, 0.125087, -0.340752, 0.063506, -0.704663, 0.143893, -0.52469, -0.130924, -0.219208, 0.107173, 0.093635, 0.095312, 0.116628, 0.107558, 0.079151, 0.083669, 0.04442, 0.068032, 0.245823, 0.080286, 0.054037, 0.077562, 0.075357, 0.077389, 0.04912, 0.279848, 0.280531, 0.033222, 0.371266, 0.106422, 0.124755]"
Cc1n[nH]c(C)c1C=Cc1cc(C(=O)O)c2ccc(F)cc2n1,"[-0.378223, 0.223724, -0.360427, -0.160367, 0.21544, -0.392393, -0.162008, -0.033893, -0.215083, 0.273279, -0.184095, -0.042241, 0.654765, -0.544013, -0.537866, -0.006024, -0.091931, -0.220419, 0.316315, -0.159934, -0.314309, 0.237391, -0.397519, 0.126288, 0.132468, 0.125731, 0.312425, 0.135511, 0.135999, 0.135772, 0.095104, 0.107561, 0.131473, 0.424715, 0.117127, 0.144753, 0.154907]"
CC(C)(C)OC(=O)N1CCC(S(=O)c2nc3ccccc3o2)C1,"[-0.424098, 0.45496, -0.440285, -0.437099, -0.359475, 0.667998, -0.599376, -0.230173, -0.002399, -0.163258, -0.0847, 0.498685, -0.553225, 0.249997, -0.398358, 0.134097, -0.138889, -0.106306, -0.078219, -0.19072, 0.184723, -0.187745, -0.03926, 0.122026, 0.121184, 0.120764, 0.128218, 0.124238, 0.122173, 0.12853, 0.123342, 0.126442, 0.077774, 0.069765, 0.094019, 0.098209, 0.104788, 0.134269, 0.111297, 0.113198, 0.142137, 0.098264, 0.082489]"
CC(C)N1C(=O)C2(OCCCO2)c2ccc(Cl)c(Cl)c21,"[-0.396209, 0.246246, -0.397435, -0.187973, 0.430836, -0.471757, 0.315887, -0.322919, 0.078924, -0.220508, 0.085058, -0.323538, -0.121238, -0.074236, -0.170562, 0.107871, -0.112003, -0.008643, -0.045212, 0.122475, 0.115067, 0.113877, 0.115365, 0.063293, 0.114259, 0.11439, 0.116345, 0.084192, 0.049936, 0.099385, 0.103908, 0.083854, 0.046883, 0.110037, 0.134145]"
c1ccc(COc2cc(C3CCCCN3)on2)cc1,"[-0.098399, -0.09269, -0.128555, 0.055002, 0.025466, -0.234001, 0.371013, -0.409386, 0.224543, 0.092069, -0.175227, -0.116783, -0.149326, 0.032141, -0.44557, -0.061505, -0.364884, -0.14338, -0.100985, 0.102359, 0.103734, 0.099805, 0.087057, 0.079565, 0.179948, 0.073225, 0.078641, 0.081437, 0.067941, 0.064068, 0.075902, 0.077887, 0.036406, 0.05279, 0.246793, 0.108883, 0.104018]"
c1ccc2c(c1)CC(Cn1nnc3ccccc13)N2,"[-0.141142, -0.092672, -0.220414, 0.184384, 0.017681, -0.144065, -0.211156, 0.155458, -0.11039, 0.081911, -0.119536, -0.275767, 0.107005, -0.133776, -0.111698, -0.081318, -0.168045, 0.064958, -0.443133, 0.096308, 0.100244, 0.119204, 0.109945, 0.104118, 0.093215, 0.049682, 0.108677, 0.097753, 0.128389, 0.110251, 0.110541, 0.120195, 0.293193]"
CC1(C)CC(=O)Nc2cc(Br)ccc21,"[-0.391904, 0.221566, -0.385153, -0.327677, 0.596906, -0.581804, -0.424664, 0.212546, -0.252461, 0.131612, -0.141081, -0.17611, -0.099499, -0.052288, 0.113664, 0.113525, 0.119814, 0.116522, 0.116648, 0.114066, 0.131561, 0.128967, 0.334034, 0.139763, 0.124997, 0.11645]"
CC(=O)c1ccn(CC(=O)Nc2nn(CC3CC3)c3ccccc23)n1,"[-0.467439, 0.506068, -0.478049, 0.037723, -0.241409, -0.083127, 0.196548, -0.203098, 0.557598, -0.520426, -0.41119, 0.281378, -0.377941, 0.071544, -0.058229, -0.022864, -0.24018, -0.236909, 0.106753, -0.182429, -0.080634, -0.133308, -0.089863, -0.097544, -0.310758, 0.151705, 0.145189, 0.145698, 0.148045, 0.147524, 0.138118, 0.137856, 0.30448, 0.09113, 0.093919, 0.087537, 0.111974, 0.112243, 0.105279, 0.1146, 0.120613, 0.10189, 0.105585, 0.1144]"
O=C(OC)N1CCC2(OCC(O)(C#Cc3cc(C)ccc3)C2)CC1,"[-0.635788, 0.65124, -0.2837, -0.119613, -0.232955, -0.003149, -0.246148, 0.317139, -0.342748, -0.026492, 0.394184, -0.593313, -0.201024, -0.116992, 0.131259, -0.203469, 0.166261, -0.378997, -0.162248, -0.094162, -0.152312, -0.301399, -0.237527, -0.004521, 0.114264, 0.101115, 0.102647, 0.069705, 0.089026, 0.102205, 0.103052, 0.07623, 0.08354, 0.393479, 0.120837, 0.122473, 0.121468, 0.123647, 0.116461, 0.114418, 0.119891, 0.12937, 0.115649, 0.101542, 0.111597, 0.078172, 0.065687]"
C=CC[C@H](C(=O)OC)C1CCN(C(=O)OC(C)(C)C)CC1,"[-0.3521, -0.020392, -0.148717, -0.147963, 0.587018, -0.529996, -0.263036, -0.128044, 0.026206, -0.18031, -0.01979, -0.232645, 0.664074, -0.599923, -0.359934, 0.456965, -0.438301, -0.42315, -0.440276, -0.01084, -0.184595, 0.130645, 0.135538, 0.090731, 0.091569, 0.086143, 0.086443, 0.103292, 0.103711, 0.110758, 0.05303, 0.088498, 0.085003, 0.060381, 0.084962, 0.122323, 0.12478, 0.128237, 0.120294, 0.119967, 0.120754, 0.120928, 0.124304, 0.128405, 0.062102, 0.085249, 0.086784, 0.090917]"
Cc1cc(C(C)C(=O)N2CCCC2c2c(C)nn(C)c2Cl)c(C)o1,"[-0.400359, 0.273319, -0.336146, -0.063643, -0.056216, -0.33607, 0.478597, -0.550748, -0.219692, -0.019221, -0.13084, -0.170547, 0.147702, -0.180288, 0.204102, -0.377128, -0.389827, 0.155721, -0.248227, 0.081174, -0.053082, 0.203702, -0.395647, -0.22476, 0.130194, 0.135841, 0.125898, 0.155962, 0.074416, 0.107857, 0.112441, 0.106787, 0.0513, 0.062765, 0.087808, 0.073854, 0.093182, 0.082738, 0.062136, 0.123251, 0.126624, 0.132958, 0.117415, 0.11496, 0.140782, 0.123936, 0.126135, 0.138885]"
Cn1cnn(CN2CCc3cc(Br)sc3C2)c1=O,"[-0.203043, -0.112673, 0.096907, -0.323756, -0.11838, 0.067314, -0.191037, -0.025333, -0.169233, 0.061445, -0.222312, 0.003352, -0.068744, 0.039673, -0.041815, -0.048566, 0.533693, -0.552058, 0.124749, 0.117551, 0.110746, 0.132455, 0.095028, 0.084475, 0.075492, 0.050004, 0.095672, 0.088138, 0.146361, 0.064269, 0.089625]"
CSc1ccccc1NC(=O)c1nc(-c2cnccn2)no1,"[-0.350444, -0.081268, -0.029621, -0.114963, -0.103673, -0.070775, -0.176277, 0.212337, -0.385665, 0.477753, -0.481903, 0.268179, -0.417747, 0.271088, 0.130836, 0.042258, -0.272909, 0.060182, 0.060571, -0.283354, -0.213037, -0.036783, 0.132604, 0.137765, 0.152559, 0.113176, 0.11223, 0.112247, 0.134763, 0.276878, 0.112544, 0.104372, 0.106075]"
s1c2c(nc1P(=O)(N1CCOCC1)c1ccccc1)cccc2,"[0.003163, -0.006443, 0.178932, -0.266658, -0.049797, 0.936684, -0.639659, -0.371948, -0.054519, 0.043613, -0.268322, 0.04083, -0.048065, -0.163415, -0.055329, -0.086561, -0.067586, -0.08938, -0.067505, -0.136256, -0.094673, -0.083991, -0.12539, 0.078421, 0.076023, 0.046561, 0.066526, 0.042091, 0.071137, 0.08114, 0.08192, 0.117891, 0.097038, 0.094714, 0.097207, 0.093602, 0.121552, 0.098857, 0.099349, 0.108248]"
O=C1N[C@H]2[C@](C)(C=C1)[C@@H]1[C@H]([C@H]3[C@@](C)([C@@H](C(=O)OC)CC3)CC1)CC2,"[-0.60195, 0.581752, -0.466096, 0.126857, 0.09981, -0.380164, -0.060241, -0.265154, -0.05109, -0.030201, -0.047323, 0.154364, -0.386187, -0.179787, 0.599544, -0.538719, -0.250071, -0.131134, -0.142406, -0.158375, -0.183477, -0.148167, -0.151911, -0.177276, 0.310826, 0.034175, 0.108603, 0.116323, 0.118929, 0.104611, 0.139104, 0.054708, 0.058316, 0.057425, 0.114499, 0.11823, 0.110428, 0.103081, 0.109433, 0.101875, 0.102002, 0.077072, 0.073466, 0.07371, 0.073563, 0.074261, 0.078707, 0.075801, 0.07385, 0.074775, 0.077972, 0.08812, 0.083537]"
CCN1CC2(CCN(C(=O)C3CC34CCC4)CC2)OC1=O,"[-0.353007, 0.046602, -0.222882, -0.120331, 0.305865, -0.240476, -0.016738, -0.208944, 0.507925, -0.53771, -0.206748, -0.27933, 0.167366, -0.181414, -0.131097, -0.183866, -0.014265, -0.24495, -0.354714, 0.659482, -0.585236, 0.107005, 0.117493, 0.114839, 0.080255, 0.058517, 0.073904, 0.093278, 0.111043, 0.100411, 0.088596, 0.07148, 0.117839, 0.106989, 0.120058, 0.07995, 0.078111, 0.07535, 0.072052, 0.088076, 0.076004, 0.076692, 0.084825, 0.091375, 0.110326]"
Brc1cccnc1CCN1CCNCC1,"[-0.094343, 0.01091, -0.084356, -0.143195, 0.094129, -0.354498, 0.226662, -0.232666, -0.020692, -0.205556, -0.061149, -0.01079, -0.434821, -0.015491, -0.049924, 0.126361, 0.126611, 0.086651, 0.104575, 0.093888, 0.036371, 0.076979, 0.074243, 0.062961, 0.040471, 0.067397, 0.243974, 0.032501, 0.071727, 0.065761, 0.065312]"
O=C(O)CCC(=O)c1cc(Cl)c(Cl)c(Cl)c1,"[-0.544222, 0.702083, -0.557936, -0.266634, -0.246635, 0.481467, -0.456935, 0.000333, -0.167119, 0.110839, -0.086923, 0.029553, -0.065298, 0.113201, -0.083393, -0.170261, 0.420605, 0.131815, 0.134583, 0.135239, 0.10975, 0.142728, 0.13316]"
CC1(C)CC2C(O)CC1CC2OC1CCCCO1,"[-0.385015, 0.199078, -0.385173, -0.200677, -0.111494, 0.245236, -0.582831, -0.232653, -0.015231, -0.235426, 0.193702, -0.353614, 0.356689, -0.228488, -0.113518, -0.17586, 0.068855, -0.328039, 0.106999, 0.106802, 0.09613, 0.104644, 0.105145, 0.105741, 0.071391, 0.084147, 0.072343, 0.048452, 0.356405, 0.083949, 0.08249, 0.055232, 0.077358, 0.095005, 0.02945, 0.005785, 0.09291, 0.098371, 0.066245, 0.074228, 0.079714, 0.081276, 0.065356, 0.038893]"
S1C(C(F)(F)F)c2c(n(C(C)C)nc2)NC(=O)C1,"[-0.05887, -0.187882, 0.747818, -0.248813, -0.24677, -0.241109, -0.119767, 0.191456, 0.05353, 0.200967, -0.389562, -0.386615, -0.291369, -0.04616, -0.450676, 0.600465, -0.539486, -0.29159, 0.150664, 0.058454, 0.123564, 0.126723, 0.11505, 0.119279, 0.11663, 0.126964, 0.132664, 0.321947, 0.138812, 0.17368]"
CC1CCC2(CCC3OCCCO3)C(C)C(=O)CC12,"[-0.3589, 0.057744, -0.158878, -0.170939, 0.094333, -0.179569, -0.219503, 0.358244, -0.337331, 0.070752, -0.2179, 0.07415, -0.349416, -0.099072, -0.342459, 0.500042, -0.499671, -0.293022, -0.048251, 0.098717, 0.102367, 0.102454, 0.042769, 0.068801, 0.072055, 0.075648, 0.077407, 0.072026, 0.073347, 0.098, 0.09061, 0.00549, 0.042847, 0.073278, 0.09408, 0.091362, 0.041412, 0.072639, 0.097699, 0.109193, 0.111865, 0.10738, 0.119576, 0.119982, 0.058643]"
N#Cc1ccc(C2NCCc3c(O)cccc32)cc1F,"[-0.444547, 0.291258, -0.080282, -0.069797, -0.150974, 0.116982, 0.088394, -0.430821, 0.017414, -0.168119, -0.04335, 0.271766, -0.501338, -0.267484, -0.07065, -0.191164, 0.026734, -0.280044, 0.29326, -0.142454, 0.126805, 0.115824, 0.050254, 0.252955, 0.07193, 0.041381, 0.08829, 0.092537, 0.40825, 0.125977, 0.107739, 0.103742, 0.149535]"
S(O)(O)(N)c1c2c([N+]([O-])=O)cc3[nH]c(=O)c(=O)[nH]c3c2ccc1,"[0.730705, -0.702623, -0.732649, -0.758544, -0.051803, 0.021556, 0.049945, 0.58777, -0.395764, -0.397842, -0.205014, 0.15077, -0.360607, 0.440749, -0.49855, 0.447587, -0.490625, -0.355304, 0.111139, 0.001894, -0.119267, -0.078952, -0.084832, 0.412825, 0.414312, 0.314887, 0.335533, 0.158354, 0.348587, 0.330338, 0.114535, 0.121809, 0.139082]"
COc1ccc(N2CCN(C3=NC=NC4=NN=CC34)CC2)cc1,"[-0.131204, -0.218571, 0.255367, -0.202833, -0.153034, 0.136312, -0.231508, -0.042737, -0.045327, -0.079985, 0.393322, -0.524453, 0.318296, -0.478346, 0.380401, -0.321115, -0.201298, 0.038269, -0.226117, -0.059108, -0.051575, -0.155181, -0.229499, 0.109843, 0.095711, 0.096372, 0.127539, 0.11764, 0.079262, 0.069589, 0.102158, 0.088735, 0.083495, 0.106346, 0.172964, 0.098901, 0.075979, 0.099205, 0.072792, 0.114695, 0.118697]"
CC(O)CCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,"[-0.41698, 0.30752, -0.584899, -0.210215, -0.171505, 0.068088, 0.264564, -0.428105, -0.108032, 0.135037, 0.08547, -0.423805, 0.147977, -0.331589, 0.032141, -0.114263, -0.148973, 0.159989, -0.135065, -0.143591, -0.105922, 0.116726, 0.120145, 0.118672, 0.04436, 0.372825, 0.079377, 0.085826, 0.102306, 0.095957, 0.108955, 0.127656, 0.126699, 0.126233, 0.107903, 0.132317, 0.13339, 0.12281]"
CCN(CC)CCNc1c2nc3ccccc3c-2n(C)c2ccccc12,"[-0.357484, 0.023267, -0.193258, 0.016374, -0.363568, -0.06635, -0.017286, -0.276684, 0.191345, 0.024561, -0.534031, 0.21194, -0.19263, -0.097842, -0.155079, -0.128595, -0.103183, 0.036566, 0.012914, -0.222831, 0.146135, -0.197859, -0.07224, -0.131834, -0.102507, -0.082063, 0.106072, 0.108894, 0.104432, 0.045873, 0.060748, 0.06229, 0.059727, 0.102536, 0.104518, 0.112795, 0.083897, 0.063961, 0.087691, 0.069986, 0.259475, 0.112927, 0.096606, 0.095304, 0.089808, 0.119114, 0.116904, 0.128303, 0.116615, 0.109315, 0.109701, 0.104731]"
S=C(CNCc1ccc2c(c1)OCO2)C1CCCC1,"[-0.351118, 0.194915, -0.065289, -0.405611, -0.029354, 0.073411, -0.16429, -0.202526, 0.147037, 0.158209, -0.259678, -0.263598, 0.223924, -0.265167, -0.021592, -0.126822, -0.116352, -0.123421, -0.15009, 0.087697, 0.087093, 0.240073, 0.079606, 0.056177, 0.112717, 0.140792, 0.142372, 0.08248, 0.081177, 0.064783, 0.080434, 0.075481, 0.06958, 0.071761, 0.058794, 0.070942, 0.066774, 0.078682]"
O=c1c2c(oc(C)c1)c(CC(C)C)c(O)c(O)c2O,"[-0.525297, 0.471531, -0.269569, 0.206878, -0.18232, 0.365114, -0.422911, -0.412487, -0.139745, -0.166131, 0.132893, -0.363612, -0.365707, 0.208312, -0.437934, -0.000184, -0.486508, 0.24972, -0.434804, 0.142338, 0.140572, 0.142866, 0.159656, 0.081592, 0.085292, 0.041723, 0.100643, 0.10162, 0.099858, 0.099966, 0.101237, 0.102859, 0.388861, 0.39484, 0.388842]"
CC(=O)Nc1c(C#N)sc(C)c1-c1c(F)cccc1Cl,"[-0.477721, 0.649025, -0.575895, -0.434549, 0.175124, -0.141732, 0.297211, -0.435684, 0.089744, 0.090344, -0.362043, -0.095815, -0.10552, 0.264398, -0.138486, -0.233938, -0.033735, -0.179673, 0.134778, -0.088354, 0.14165, 0.165563, 0.148961, 0.321214, 0.137986, 0.138328, 0.14153, 0.147928, 0.122466, 0.136894]"
s1c(C(=O)/C(C#N)=C/c2cc(O)c(O)cc2)ccc1,"[0.111064, -0.128922, 0.421939, -0.452485, -0.108757, 0.276332, -0.442798, -0.030155, 0.074506, -0.274479, 0.218695, -0.477885, 0.229544, -0.470067, -0.233046, -0.119573, -0.090422, -0.113981, -0.15582, 0.131447, 0.136845, 0.411296, 0.412957, 0.136627, 0.111434, 0.134303, 0.133209, 0.158192]"
CCOC(=O)c1nc(C(=O)OCC)c2c(C)nn(C)c2n1,"[-0.374657, 0.128788, -0.275919, 0.542819, -0.496685, 0.285323, -0.40044, 0.179057, 0.553745, -0.499427, -0.276298, 0.12073, -0.367759, -0.195971, 0.246034, -0.389476, -0.33695, 0.139187, -0.242559, 0.270441, -0.413629, 0.122238, 0.11827, 0.118847, 0.0743, 0.070613, 0.076232, 0.070904, 0.121315, 0.11673, 0.12138, 0.127798, 0.137255, 0.139486, 0.131453, 0.122841, 0.133984]"
CCC(CC)(CN)NS(=O)(=O)c1cccs1,"[-0.317268, -0.159414, 0.25405, -0.149048, -0.322222, -0.003551, -0.653709, -0.592375, 1.171366, -0.560909, -0.590781, -0.216806, -0.088605, -0.109882, -0.160568, 0.160397, 0.093747, 0.098613, 0.102798, 0.070118, 0.068948, 0.071462, 0.084758, 0.107899, 0.099851, 0.104046, 0.07769, 0.052938, 0.285725, 0.278134, 0.307941, 0.141699, 0.132489, 0.160468]"
Cn1c(C=CC=CN2CCCC2)nc2ccccc2c1=O,"[-0.215231, -0.120015, 0.363494, -0.293045, 0.010427, -0.271177, 0.037107, -0.05057, -0.022603, -0.138416, -0.137825, -0.038607, -0.498876, 0.238682, -0.174287, -0.07099, -0.123903, -0.081411, -0.144171, 0.478525, -0.553631, 0.111516, 0.112211, 0.126732, 0.111212, 0.100163, 0.103385, 0.101021, 0.065086, 0.068718, 0.077617, 0.086844, 0.078094, 0.084072, 0.061548, 0.077707, 0.117014, 0.106522, 0.107203, 0.109857]"
CSc1ccc(C(C)(C#N)N2CCNCC2)cc1,"[-0.351216, -0.07649, 0.057898, -0.139974, -0.126541, 0.01759, 0.18929, -0.400402, 0.253316, -0.442711, -0.218711, -0.060575, -0.001437, -0.438773, -0.001291, -0.057464, -0.105789, -0.139756, 0.136074, 0.157334, 0.136603, 0.110985, 0.113558, 0.128252, 0.138663, 0.136662, 0.07606, 0.056711, 0.074356, 0.04313, 0.254484, 0.041026, 0.072775, 0.08465, 0.055504, 0.10807, 0.118139]"
CCCCC(CC)Cn1nc(C)c(C(C)N)c1C,"[-0.32395, -0.072477, -0.126361, -0.156554, 0.0089, -0.107832, -0.323583, -0.083012, 0.104298, -0.405534, 0.190982, -0.374856, -0.223148, 0.265078, -0.384615, -0.724918, 0.126047, -0.376503, 0.095144, 0.095243, 0.09546, 0.05616, 0.064625, 0.06532, 0.062044, 0.068767, 0.069374, 0.049052, 0.070544, 0.061418, 0.098632, 0.100284, 0.098934, 0.072866, 0.098955, 0.117207, 0.117025, 0.128448, 0.0412, 0.109534, 0.113205, 0.109849, 0.286242, 0.271285, 0.124061, 0.126739, 0.120419]"
CN1C(=O)c2ccccc2NC1c1c(Cl)cccc1Cl,"[-0.200967, -0.198449, 0.487608, -0.564122, -0.156934, -0.071899, -0.143989, -0.060317, -0.208728, 0.239819, -0.443035, 0.23395, -0.102935, 0.130509, -0.087412, -0.165345, -0.04042, -0.164608, 0.133046, -0.10095, 0.096675, 0.102811, 0.126743, 0.113218, 0.107328, 0.105421, 0.122661, 0.285889, 0.039487, 0.131722, 0.119323, 0.1339]"
C=CCCN[C@@H](CC=C)c1ccc(Br)cc1,"[-0.371324, -0.01398, -0.149682, 0.02301, -0.445684, 0.116095, -0.199539, -0.012435, -0.358881, 0.055084, -0.116767, -0.135406, 0.108312, -0.151898, -0.133224, -0.126356, 0.132908, 0.13033, 0.08123, 0.085924, 0.084219, 0.066141, 0.03552, 0.239762, 0.057273, 0.088051, 0.088172, 0.083994, 0.135293, 0.131078, 0.112929, 0.122895, 0.123086, 0.113871]"
O=C(O)CC1(Cc2cccc(Br)c2)CC1,"[-0.555066, 0.709925, -0.566417, -0.33639, 0.179949, -0.232732, 0.135161, -0.153204, -0.068874, -0.158921, 0.125164, -0.147263, -0.202548, -0.268437, -0.272129, 0.418189, 0.1264, 0.140096, 0.101285, 0.096124, 0.109782, 0.107928, 0.123003, 0.123498, 0.116549, 0.118421, 0.115251, 0.115257]"
S(=O)(=O)(N1N=C(c2c(F)ccc(F)c2)CC1c1ccccc1)C,"[1.210772, -0.585981, -0.574101, -0.206832, -0.267981, 0.209452, -0.055074, 0.240959, -0.150956, -0.190543, -0.196452, 0.288113, -0.163319, -0.237176, -0.244052, 0.102234, 0.045153, -0.144277, -0.091613, -0.108297, -0.091125, -0.135231, -0.523816, 0.148595, 0.147601, 0.153816, 0.121084, 0.1228, 0.074746, 0.10994, 0.104159, 0.104273, 0.103615, 0.103296, 0.189655, 0.196773, 0.189787]"
N#CC1=C(N)C(C#N)(C#N)C(c2[nH]ccc2)C2C1=CCCC2,"[-0.46085, 0.298136, -0.160053, 0.240126, -0.602472, 0.012881, 0.27281, -0.381872, 0.264012, -0.37618, -0.087998, 0.119471, -0.265366, -0.033033, -0.207136, -0.230656, -0.018472, 0.013068, -0.145087, -0.114055, -0.120175, -0.151639, 0.349423, 0.342855, 0.105641, 0.309643, 0.110097, 0.129436, 0.133209, 0.077669, 0.100906, 0.079735, 0.081975, 0.077407, 0.074087, 0.078637, 0.08382]"
COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CCN3C)C1(CO)O5,"[-0.130872, -0.176823, 0.154685, -0.247167, -0.148356, 0.00808, 0.096885, -0.208633, 0.06944, -0.168661, -0.211272, 0.14939, -0.207613, -0.127548, 0.097895, -0.101511, 0.053077, -0.193228, -0.027985, -0.209462, -0.226207, 0.145579, 0.050988, -0.544484, -0.266302, 0.102318, 0.103657, 0.113233, 0.118596, 0.112274, 0.040319, 0.091818, 0.094882, 0.10859, 0.125178, 0.09951, 0.096281, 0.101739, 0.085969, 0.089468, 0.052346, 0.077836, 0.102286, 0.076804, 0.095482, 0.075169, 0.061359, 0.344994]"
CC(C)CC1NC(C)(C)c2cc(N)ccc2S1,"[-0.365563, 0.126873, -0.361337, -0.204604, 0.162884, -0.494308, 0.317423, -0.418611, -0.402854, 0.016314, -0.261269, 0.291358, -0.676219, -0.228095, -0.120063, 0.003411, -0.199516, 0.102671, 0.104182, 0.10318, 0.044348, 0.105112, 0.101869, 0.098953, 0.089852, 0.088965, 0.041632, 0.252631, 0.116149, 0.11565, 0.115056, 0.114565, 0.117163, 0.119147, 0.113355, 0.314803, 0.322344, 0.120373, 0.112176]"
O=C1c2c(O)cc(OC)c(O)c2[C@H](OC)[C@@H]2[C@H]1C[C@@H](O)[C@](O)(C)C2,"[-0.495074, 0.436956, -0.249979, 0.353052, -0.488627, -0.357822, 0.184486, -0.198221, -0.125975, 0.133344, -0.449568, -0.056156, 0.14223, -0.258731, -0.143752, -0.039289, -0.10859, -0.212354, 0.19811, -0.568352, 0.315672, -0.578591, -0.436281, -0.247256, 0.379538, 0.146847, 0.10516, 0.112964, 0.105313, 0.384008, 0.053967, 0.098104, 0.069622, 0.086096, 0.075798, 0.088194, 0.100233, 0.087332, 0.051265, 0.376271, 0.388777, 0.123014, 0.115069, 0.11939, 0.095407, 0.088396]"
O=c1sccn1Cc1cc(C#CCCO)cs1,"[-0.50264, 0.421585, -0.011853, -0.242976, -0.025341, -0.11166, -0.038628, 0.001094, -0.216364, 0.144118, -0.175849, -0.078143, -0.11313, 0.128386, -0.564091, -0.231689, 0.091746, 0.170317, 0.131869, 0.112151, 0.115583, 0.140621, 0.110484, 0.11067, 0.04452, 0.046851, 0.378655, 0.163714]"
CC(C)(C)OC(=O)NCc1nnc(C(F)(F)F)n1-c1ccccc1,"[-0.440587, 0.459066, -0.439702, -0.427967, -0.374071, 0.720104, -0.573856, -0.470488, -0.03841, 0.250925, -0.293075, -0.221977, 0.019251, 0.744813, -0.242954, -0.242128, -0.222568, -0.073874, 0.147137, -0.120685, -0.070644, -0.08816, -0.079403, -0.160263, 0.124419, 0.127307, 0.128117, 0.123979, 0.126816, 0.124307, 0.1228, 0.124097, 0.123606, 0.315578, 0.110051, 0.117514, 0.116068, 0.109518, 0.10826, 0.108046, 0.12903]"
N#CC1=C(N)C2=CCCC[C@H]2[C@H](c2ccccc2)C1(C#N)C#N,"[-0.455124, 0.279669, -0.220291, 0.291064, -0.599952, -0.050069, -0.078956, -0.125558, -0.123997, -0.147581, -0.019184, -0.08077, 0.055026, -0.129916, -0.089811, -0.096799, -0.089713, -0.138669, 0.078311, 0.259712, -0.391425, 0.264675, -0.387188, 0.334739, 0.340403, 0.101894, 0.092942, 0.089969, 0.079598, 0.080065, 0.084589, 0.080921, 0.07558, 0.095416, 0.105059, 0.109625, 0.106923, 0.107292, 0.11153]"
Cc1cc(C)n(-c2nc(C(C)C)cc(-n3cnc(C(=O)O)c3)n2)n1,"[-0.383898, 0.284486, -0.370014, 0.234013, -0.392055, 0.018569, 0.490635, -0.477164, 0.323466, 0.05301, -0.35625, -0.356903, -0.340772, 0.376034, -0.023397, 0.134474, -0.366378, -0.003291, 0.633463, -0.569264, -0.533307, -0.071191, -0.473587, -0.369226, 0.130857, 0.132093, 0.130592, 0.162315, 0.129409, 0.129542, 0.136616, 0.073911, 0.106408, 0.114877, 0.111815, 0.112659, 0.11461, 0.106914, 0.145705, 0.12082, 0.430728, 0.148676]"
O=C(O)c1cccc(C(O)(C(=O)O)C(F)(F)F)c1,"[-0.526903, 0.646047, -0.539772, -0.070208, -0.110014, -0.066024, -0.11504, 0.057871, 0.005293, -0.504251, 0.606529, -0.501364, -0.519335, 0.697733, -0.235597, -0.230742, -0.22027, -0.104263, 0.413428, 0.116553, 0.114628, 0.117349, 0.401727, 0.442975, 0.123649]"
O=C1c2c3c(ccc2)C(O)(Cc2ccccc2)COC3=CC1=O,"[-0.401224, 0.338905, -0.039793, -0.054707, 0.022626, -0.091671, -0.077255, -0.07429, 0.279292, -0.559306, -0.281298, 0.10992, -0.167004, -0.086742, -0.104302, -0.087194, -0.15185, -0.048717, -0.184858, 0.291428, -0.383514, 0.371025, -0.449803, 0.115774, 0.117663, 0.122386, 0.370421, 0.107532, 0.110918, 0.11032, 0.107204, 0.104238, 0.106504, 0.10852, 0.090102, 0.096497, 0.162252]"
CN1CCC(c2ccccc2)(c2ccccc2)C(=O)C1,"[-0.228434, -0.156868, -0.034709, -0.191553, -0.039746, 0.064092, -0.142956, -0.09144, -0.104112, -0.085967, -0.137009, 0.070729, -0.143017, -0.098134, -0.110374, -0.095525, -0.13748, 0.444381, -0.45291, -0.156824, 0.103312, 0.101199, 0.078725, 0.079679, 0.045557, 0.094041, 0.094167, 0.109053, 0.102406, 0.103815, 0.104289, 0.112796, 0.098693, 0.102045, 0.101293, 0.100427, 0.111053, 0.080023, 0.105282]"
S(c1ccccc1)CC=NN=C1S[C@@H](CC)C(=O)N1,"[-0.131783, 0.062558, -0.131691, -0.089526, -0.095575, -0.085609, -0.129121, -0.186056, 0.116779, -0.200397, -0.347285, 0.324808, -0.0823, -0.110618, -0.089948, -0.325393, 0.573168, -0.520476, -0.415542, 0.114491, 0.109011, 0.106389, 0.106643, 0.112141, 0.117656, 0.134621, 0.084611, 0.128539, 0.084426, 0.0908, 0.104979, 0.11248, 0.107933, 0.349288]"
C=C(C)COCCNC(=O)N[C@@H]1CC(C)(C)OC1(C)C,"[-0.41966, 0.177041, -0.380942, 0.012766, -0.270542, 0.020456, 0.011083, -0.478847, 0.668478, -0.607499, -0.502939, 0.105308, -0.275561, 0.395505, -0.425483, -0.429456, -0.370231, 0.334739, -0.425348, -0.423787, 0.135869, 0.136065, 0.119247, 0.116605, 0.116112, 0.062482, 0.058573, 0.057595, 0.049594, 0.091103, 0.072871, 0.30504, 0.283638, 0.074955, 0.105755, 0.09683, 0.117549, 0.113261, 0.117965, 0.114393, 0.113539, 0.119169, 0.115705, 0.121298, 0.118773, 0.111075, 0.125945, 0.113916]"
O=C1C(=NO)C[C@@H]2C3=CCc4c(ccc(OC)c4)[C@@H]3CC[C@@]12C,"[-0.433779, 0.372434, 0.085723, -0.144913, -0.355975, -0.223981, -0.046556, 0.032278, -0.163698, -0.140589, 0.085078, -0.01216, -0.113907, -0.256149, 0.259252, -0.219365, -0.13124, -0.282914, -0.026395, -0.150165, -0.169559, 0.051568, -0.367189, 0.386573, 0.107766, 0.114923, 0.071565, 0.096776, 0.090401, 0.090613, 0.104462, 0.119548, 0.094496, 0.094427, 0.107471, 0.127628, 0.064118, 0.08042, 0.076364, 0.084827, 0.082136, 0.11664, 0.126352, 0.114692]"
COC(=O)C(C#N)C(C#N)(C(=O)OC)C1CC(C)CCC1=O,"[-0.127831, -0.227617, 0.588866, -0.47623, -0.18398, 0.303208, -0.407976, -0.02278, 0.268159, -0.417455, 0.553243, -0.490514, -0.219613, -0.124591, -0.13067, -0.190241, 0.081153, -0.363887, -0.14674, -0.256512, 0.480696, -0.426519, 0.116027, 0.113223, 0.12042, 0.15774, 0.12186, 0.117585, 0.110083, 0.110712, 0.090731, 0.094885, 0.054278, 0.109157, 0.107787, 0.107291, 0.085301, 0.084388, 0.116142, 0.120222]"
Clc1c(SC(F)F)c(NC(=O)C(S(=O)(=O)C)C)ccc1,"[-0.106711, 0.140523, -0.064661, -0.123057, 0.402086, -0.195622, -0.205052, 0.210857, -0.440881, 0.56115, -0.542511, -0.228989, 1.166634, -0.590895, -0.598005, -0.527889, -0.330198, -0.183791, -0.034251, -0.152054, 0.075626, 0.315856, 0.13012, 0.185321, 0.186814, 0.18782, 0.130633, 0.126903, 0.122235, 0.134034, 0.115033, 0.132921]"
CCC(Oc1ccccc1OC)c1nnc(-c2ccccc2)o1,"[-0.321535, -0.131032, 0.106884, -0.250137, 0.141282, -0.196735, -0.112713, -0.097011, -0.230187, 0.162576, -0.188631, -0.135562, 0.300527, -0.292876, -0.296856, 0.328345, -0.007129, -0.109836, -0.095048, -0.078238, -0.09569, -0.099872, -0.205251, 0.106361, 0.103049, 0.105812, 0.094522, 0.087278, 0.086642, 0.119145, 0.105532, 0.10562, 0.119022, 0.10916, 0.097211, 0.098139, 0.118915, 0.112735, 0.106059, 0.113896, 0.115627]"
N#CCn1nc2c(S(=O)(=O)N3CCCCCC3)cccn2c1=O,"[-0.426082, 0.303834, -0.060386, -0.02697, -0.373351, 0.289634, -0.181829, 1.120607, -0.555936, -0.552487, -0.312483, -0.004549, -0.143804, -0.12682, -0.125242, -0.137159, -0.013753, -0.010729, -0.173684, 0.089391, -0.139799, 0.525254, -0.526078, 0.155261, 0.144837, 0.071439, 0.087427, 0.077138, 0.069215, 0.066086, 0.064846, 0.069332, 0.061333, 0.081391, 0.080073, 0.061498, 0.082852, 0.118777, 0.143073, 0.127841]"
CCc1c(C(C)S(=O)(=O)c2ccccc2)[nH]c(=O)n1C(C)(C)C,"[-0.325017, -0.122264, 0.070172, 0.040777, -0.120714, -0.347149, 1.036412, -0.592077, -0.578547, -0.100958, -0.082372, -0.090998, -0.06134, -0.088942, -0.081268, -0.436333, 0.608218, -0.619902, -0.23326, 0.381197, -0.411629, -0.415729, -0.418686, 0.105971, 0.10318, 0.104593, 0.088514, 0.090202, 0.115206, 0.12871, 0.124577, 0.114751, 0.122482, 0.117734, 0.108542, 0.117227, 0.122892, 0.342076, 0.115958, 0.12814, 0.122537, 0.124135, 0.111289, 0.121284, 0.118556, 0.113708, 0.128146]"
Cc1ccc(Cc2noc(SCC(=O)O)n2)cc1,"[-0.37412, 0.154056, -0.161035, -0.145097, 0.100932, -0.239447, 0.364592, -0.286567, -0.079576, 0.319909, 0.026479, -0.291566, 0.700341, -0.546231, -0.550881, -0.478127, -0.149314, -0.158482, 0.116837, 0.117709, 0.115899, 0.108399, 0.108367, 0.12951, 0.123751, 0.163181, 0.168142, 0.425644, 0.108396, 0.108297]"
CC(C)C1CC(=O)Nc2c1cnn2Cc1ccco1,"[-0.368763, 0.099704, -0.364452, 0.017885, -0.301825, 0.607427, -0.570698, -0.422984, 0.198557, -0.160297, -0.04768, -0.349715, 0.07233, -0.108776, 0.18526, -0.2491, -0.201359, 0.026507, -0.158008, 0.108113, 0.109518, 0.102442, 0.047075, 0.104121, 0.106186, 0.105222, 0.064616, 0.124801, 0.127338, 0.32328, 0.120806, 0.133288, 0.10872, 0.14972, 0.144081, 0.116662]"
N[C@H]1CCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1,"[-0.726968, 0.203843, -0.197126, -0.012198, -0.199109, 0.063579, 0.070969, -0.080563, -0.156524, -0.073754, -0.138841, 0.045045, -0.060076, -0.109285, -0.053254, 0.51748, -0.472775, -0.468105, 0.562426, -0.507128, -0.073662, 0.282418, 0.288706, 0.004942, 0.074155, 0.089804, 0.063534, 0.055732, 0.130274, 0.113532, 0.113299, 0.135327, 0.371624, 0.074125, 0.068554]"
N#CCSc1cccc(C(=O)NC(C#N)c2ccc(Cl)cc2)c1,"[-0.459956, 0.330642, -0.192219, -0.087433, 0.062325, -0.10913, -0.072029, -0.101427, -0.029633, 0.540394, -0.535189, -0.441327, 0.105923, 0.273038, -0.4269, 0.031644, -0.110845, -0.147984, 0.156972, -0.133908, -0.151624, -0.105153, -0.132143, 0.15843, 0.170828, 0.117077, 0.119277, 0.117702, 0.307738, 0.124597, 0.113977, 0.131523, 0.135229, 0.119874, 0.119709]"
Cc1sc2nnc(-c3nnc(NC(C)C)s3)n2c1C,"[-0.343461, -0.012284, 0.031358, 0.185894, -0.290239, -0.271339, 0.193655, 0.048499, -0.151207, -0.346237, 0.291941, -0.381144, 0.258609, -0.391785, -0.3988, -0.006423, -0.081737, 0.173176, -0.379265, 0.13086, 0.13533, 0.130113, 0.310663, 0.051988, 0.124531, 0.116868, 0.11871, 0.110507, 0.122694, 0.118897, 0.135951, 0.13221, 0.131467]"
CC(C)(C)c1cc(OC2CC2)cnc1S(N)(=O)=O,"[-0.395206, 0.236493, -0.387932, -0.38949, 0.061376, -0.208964, 0.238752, -0.231681, 0.158412, -0.272784, -0.261157, -0.042371, -0.277019, -0.025636, 1.229326, -0.819858, -0.608837, -0.587104, 0.11224, 0.114303, 0.119598, 0.1194, 0.113162, 0.106197, 0.108285, 0.118399, 0.11321, 0.140324, 0.072177, 0.131227, 0.127357, 0.133581, 0.121842, 0.108289, 0.355655, 0.368436]"
NCC1CC1(C(=O)C1NCCc2ccccc21)c1ccccc1,"[-0.690132, 0.065457, -0.044485, -0.276157, -0.052226, 0.419082, -0.440723, 0.007419, -0.444422, 0.020485, -0.199155, 0.075398, -0.161039, -0.104466, -0.102341, -0.134415, -0.002906, 0.070335, -0.137382, -0.08763, -0.098963, -0.089006, -0.136294, 0.280728, 0.281093, 0.065956, 0.026261, 0.089619, 0.123844, 0.125539, 0.06389, 0.24909, 0.068594, 0.068224, 0.08886, 0.088194, 0.106356, 0.101998, 0.099858, 0.08257, 0.103198, 0.1043, 0.104202, 0.10548, 0.11571]"
O=C(NC1CC(O)C(CO)C1)c1cc(Cl)ccc1Cl,"[-0.54411, 0.540596, -0.45868, 0.206252, -0.273689, 0.256188, -0.595907, -0.074737, 0.082902, -0.535304, -0.218843, -0.077503, -0.153863, 0.151815, -0.129148, -0.135447, -0.13178, 0.107806, -0.088865, 0.285638, 0.061299, 0.103538, 0.093576, 0.017464, 0.381713, 0.076862, 0.045629, 0.047777, 0.37117, 0.089105, 0.082324, 0.141776, 0.137933, 0.136514]"
O=C1C2=C(OC(C)(C)C1)C1(C(O)C(O)C2)C(C(OC)(C)C)C1,"[-0.507673, 0.46113, -0.216623, 0.247504, -0.267497, 0.402265, -0.423115, -0.430735, -0.35982, -0.008721, 0.144236, -0.55225, 0.173157, -0.566588, -0.203447, -0.10777, 0.375956, -0.307642, -0.122264, -0.437557, -0.434857, -0.245824, 0.128363, 0.126198, 0.127608, 0.130821, 0.120515, 0.133952, 0.131309, 0.128848, 0.034135, 0.37451, 0.065951, 0.381909, 0.09036, 0.101788, 0.102254, 0.077916, 0.077314, 0.097535, 0.120024, 0.115044, 0.121123, 0.116426, 0.113819, 0.121656, 0.124232, 0.124524]"
CC(C)(C)OC(=O)NCc1nccc(N)c1C(=O)O,"[-0.440538, 0.452485, -0.438668, -0.42618, -0.375883, 0.729878, -0.586853, -0.479406, -0.043186, 0.267276, -0.410798, 0.130184, -0.299552, 0.365215, -0.628393, -0.309481, 0.665013, -0.55247, -0.554828, 0.125776, 0.122332, 0.126138, 0.125191, 0.123114, 0.12136, 0.12102, 0.120449, 0.121506, 0.299116, 0.105209, 0.097791, 0.091351, 0.137338, 0.335507, 0.332856, 0.43013]"
COC(=O)CSc1nncn1NC(=O)Nc1ccc(Cl)cc1,"[-0.130279, -0.2628, 0.6217, -0.504077, -0.310186, -0.007954, 0.123746, -0.27264, -0.245301, 0.05414, 0.125681, -0.391827, 0.666577, -0.528144, -0.456335, 0.240967, -0.16831, -0.143195, 0.136536, -0.143049, -0.139101, -0.182305, 0.118469, 0.105055, 0.114538, 0.165676, 0.164054, 0.155498, 0.261228, 0.306007, 0.135837, 0.134756, 0.128431, 0.126605]"
CCc1nn(C)c(CC)c1S(=O)(=O)NC(C#N)C(C)(C)C,"[-0.316152, -0.128512, 0.215384, -0.360442, 0.166618, -0.243898, 0.157319, -0.127804, -0.326731, -0.373781, 1.208847, -0.57198, -0.565929, -0.563364, 0.080875, 0.268965, -0.441243, 0.231466, -0.395532, -0.389098, -0.389984, 0.099209, 0.104891, 0.101119, 0.100499, 0.095326, 0.12286, 0.1406, 0.119902, 0.094342, 0.089526, 0.116928, 0.110529, 0.10518, 0.312435, 0.105142, 0.114781, 0.115945, 0.122103, 0.121738, 0.110138, 0.107231, 0.114353, 0.125254, 0.114945]"
O=C(CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccccn1,"[-0.425608, 0.45782, -0.3614, 0.256321, -0.548168, 0.488771, -0.492167, -0.415038, 0.243667, -0.27783, 0.19815, -0.118895, -0.26568, 0.170789, -0.083506, -0.161105, 0.108496, -0.146777, -0.037001, -0.120952, 0.09599, -0.319849, 0.132053, 0.13624, 0.376285, 0.349035, 0.150774, 0.146394, 0.129391, 0.115286, 0.123421, 0.095096]"
CC12CCC(=O)CC1CCC1=C2CCC2(C)C(=O)CCC12,"[-0.386594, 0.115621, -0.162424, -0.251709, 0.524425, -0.515576, -0.292427, 0.001468, -0.15083, -0.150127, 0.003901, -0.037491, -0.147653, -0.157171, 0.039232, -0.359267, 0.469909, -0.490483, -0.266582, -0.157437, -0.041748, 0.110792, 0.104917, 0.115095, 0.079363, 0.077484, 0.114474, 0.107588, 0.107371, 0.115606, 0.057479, 0.074617, 0.075278, 0.078556, 0.078413, 0.075664, 0.084768, 0.074124, 0.078286, 0.113081, 0.117966, 0.112333, 0.120461, 0.117164, 0.082015, 0.07412, 0.065944]"
O=C1N(c2cncnc2)NC2=CC[C@@H](OC)O[C@@]2(c2ccccc2)C1,"[-0.495613, 0.521314, -0.088374, 0.075311, 0.064021, -0.358699, 0.234272, -0.35788, 0.054039, -0.283889, 0.071779, -0.195518, -0.20621, 0.352966, -0.287398, -0.126276, -0.347824, 0.229295, -0.005782, -0.126026, -0.085491, -0.093145, -0.089974, -0.113679, -0.345151, 0.113426, 0.081141, 0.096184, 0.273273, 0.117814, 0.105327, 0.105038, 0.012874, 0.101947, 0.089308, 0.084563, 0.095196, 0.10567, 0.105707, 0.105502, 0.107174, 0.149813, 0.153973]"
S1C(Nc2cc(C)c(C)cc2)=C(C(=O)NCC)C(=O)C1,"[-0.053513, 0.256832, -0.316696, 0.205903, -0.239593, 0.113599, -0.365274, 0.095681, -0.366589, -0.143584, -0.185284, -0.391455, 0.555925, -0.594319, -0.409386, 0.083813, -0.362216, 0.468968, -0.517647, -0.264274, 0.319616, 0.126247, 0.11992, 0.118694, 0.118538, 0.119447, 0.117593, 0.117425, 0.110582, 0.120104, 0.287756, 0.053207, 0.074691, 0.108691, 0.109414, 0.110201, 0.148396, 0.148585]"
Cc1ccc(C)c(-c2nc3n(c2C(=O)O)C(C)CCC3)c1,"[-0.372057, 0.147313, -0.165848, -0.168501, 0.122814, -0.365948, -0.016575, 0.170828, -0.47737, 0.309076, -0.053557, -0.150268, 0.623986, -0.549974, -0.542817, 0.162573, -0.390286, -0.187986, -0.11323, -0.20766, -0.167632, 0.115554, 0.113644, 0.118022, 0.104509, 0.104101, 0.113149, 0.113995, 0.113643, 0.414685, 0.062745, 0.123015, 0.115003, 0.113418, 0.083599, 0.095488, 0.08352, 0.075382, 0.107217, 0.113945, 0.108488]"
O=C(N[C@@H](/C=C/C=C/C(=O)NO)C)c1ccc(N(C)C)cc1,"[-0.593713, 0.546657, -0.465249, 0.214212, -0.126668, -0.119138, 0.013921, -0.269213, 0.511177, -0.553265, -0.242173, -0.40392, -0.383228, -0.081448, -0.091382, -0.208633, 0.198013, -0.063989, -0.215961, -0.220975, -0.214747, -0.082294, 0.307448, 0.040264, 0.106323, 0.110397, 0.106329, 0.110813, 0.302666, 0.373873, 0.116595, 0.120785, 0.123867, 0.110745, 0.110691, 0.089961, 0.113956, 0.080211, 0.100765, 0.091876, 0.113207, 0.11141, 0.109834]"
CN(C)C1(COc2cncc(Br)c2)CC1,"[-0.225411, -0.167573, -0.220957, 0.187238, -0.014288, -0.206981, 0.238571, -0.024988, -0.286194, -0.007669, 0.097129, -0.115296, -0.244188, -0.268639, -0.279558, 0.099002, 0.077944, 0.09988, 0.100448, 0.099852, 0.078711, 0.075549, 0.074663, 0.110146, 0.102616, 0.140497, 0.121301, 0.120588, 0.118446, 0.119157]"
Cc1c(C(=O)O)sc2ncn(N3CCCC(C)C3)c(=O)c12,"[-0.382567, 0.171057, -0.246323, 0.661799, -0.525333, -0.534692, 0.104292, 0.183376, -0.40766, 0.206567, -0.059416, -0.117345, -0.044049, -0.154152, -0.153722, 0.070013, -0.358974, -0.086152, 0.470434, -0.491936, -0.207781, 0.143204, 0.136371, 0.123413, 0.415394, 0.11823, 0.086786, 0.061666, 0.079968, 0.082217, 0.074453, 0.067653, 0.050875, 0.105985, 0.101925, 0.107128, 0.072467, 0.074829]"
NCc1ccc(Oc2ncccc2F)c(Cl)c1,"[-0.679428, 0.030137, 0.086053, -0.140434, -0.180018, 0.187296, -0.254636, 0.279734, -0.367726, 0.086994, -0.132854, -0.151266, 0.160157, -0.120012, 0.059414, -0.101426, -0.183965, 0.287027, 0.275665, 0.071437, 0.042809, 0.112472, 0.133017, 0.09233, 0.126925, 0.152447, 0.127849]"
O=c1cccc2n1CC1CC2CN(C2OCC(O)C(O)C2O)C1,"[-0.605661, 0.494496, -0.297723, -0.000991, -0.282102, 0.193093, -0.113692, -0.057699, 0.005666, -0.185917, -0.036559, -0.055331, -0.219214, 0.210438, -0.299731, 0.011769, 0.147077, -0.561466, 0.106528, -0.562856, 0.107218, -0.520755, -0.05812, 0.136661, 0.108045, 0.124354, 0.086093, 0.094178, 0.07349, 0.094486, 0.087391, 0.085023, 0.078314, 0.046565, 0.012248, 0.053981, 0.09336, 0.03528, 0.371043, 0.082279, 0.383883, 0.037188, 0.370784, 0.079937, 0.046947]"
C=CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)[C@@H]1C=CCC1,"[-0.331107, -0.050929, -0.023331, -0.205022, 0.486571, -0.565052, 0.010045, -0.252822, 0.174913, -0.225305, -0.132368, 0.017062, -0.206283, -0.136179, 0.184668, -0.191373, -0.133781, -0.253988, 0.133264, -0.190399, -0.096682, -0.119977, -0.172985, 0.131096, 0.132684, 0.093747, 0.08683, 0.077946, 0.135453, 0.103817, 0.093274, 0.090887, 0.10511, 0.093117, 0.090035, 0.101981, 0.097011, 0.094743, 0.135221, 0.06978, 0.120682, 0.105086, 0.079202, 0.075987, 0.082516, 0.084856]"
Cn1cnc2cc(-c3nn(N)c(=O)c4ccccc34)ccc12,"[-0.225118, 0.007494, 0.117946, -0.462219, 0.15113, -0.185312, 0.02492, 0.142921, -0.316758, 0.17851, -0.570121, 0.412761, -0.533973, -0.059401, -0.085591, -0.084984, -0.071469, -0.116271, 0.017107, -0.137097, -0.169124, 0.070996, 0.117025, 0.128377, 0.114003, 0.124235, 0.131438, 0.294303, 0.294395, 0.120019, 0.113878, 0.112583, 0.110603, 0.115242, 0.117551]"
CC(CC(O)(P(=O)(O)O)P(=O)(O)O)N(C)C,"[-0.389845, 0.16544, -0.24152, -0.138099, -0.516617, 1.280405, -0.781371, -0.675617, -0.653416, 1.319424, -0.77363, -0.668247, -0.683759, -0.177932, -0.228576, -0.23322, 0.115679, 0.12119, 0.119244, 0.029467, 0.103639, 0.104734, 0.398481, 0.46177, 0.436815, 0.458449, 0.478529, 0.080818, 0.09796, 0.104987, 0.100785, 0.078956, 0.105075]"
O=C(N)C(c1ccccc1)(c1ccccc1)C(Cn1c(C)ncc1)C,"[-0.55668, 0.593485, -0.692582, -0.08734, 0.065638, -0.142312, -0.089293, -0.1018, -0.084801, -0.146859, 0.056643, -0.140972, -0.088366, -0.103224, -0.091841, -0.135032, 0.028506, -0.059984, -0.031616, 0.326842, -0.417251, -0.484083, -0.051762, -0.137266, -0.376988, 0.351927, 0.33157, 0.100101, 0.102451, 0.102212, 0.105025, 0.117465, 0.10655, 0.103395, 0.105995, 0.108639, 0.105309, 0.076476, 0.078895, 0.088616, 0.13174, 0.128876, 0.148638, 0.112024, 0.101771, 0.118684, 0.113593, 0.108986]"
Clc1cccc(Cl)c1C1SCC2=Nc3ccccc3CN12,"[-0.100985, 0.128225, -0.165924, -0.042905, -0.164966, 0.11696, -0.061593, -0.088422, 0.080728, -0.110368, -0.234603, 0.37219, -0.523371, 0.1961, -0.164917, -0.10012, -0.115173, -0.140301, -0.005002, -0.019464, -0.177031, 0.13317, 0.117596, 0.131771, 0.076804, 0.143284, 0.137066, 0.116242, 0.105004, 0.102333, 0.1073, 0.067499, 0.082873]"
C=CCN(CCO)C(=O)N[C@H]1C[C@@H]1C1CCCCC1,"[-0.33052, -0.062474, -0.020763, -0.254957, -0.071996, 0.099426, -0.563724, 0.619556, -0.613929, -0.463775, 0.122664, -0.313134, -0.088428, 0.021729, -0.158242, -0.121676, -0.123999, -0.125766, -0.155461, 0.139, 0.136212, 0.099063, 0.093235, 0.078218, 0.090996, 0.069717, 0.061875, 0.044008, 0.381901, 0.291587, 0.080603, 0.119301, 0.121457, 0.086772, 0.054956, 0.069844, 0.068243, 0.064468, 0.06134, 0.064807, 0.061105, 0.063022, 0.066802, 0.068203, 0.068735]"
O=C(NC1CC1)c1c(-c2ccccc2)nc2sccn2c1=O,"[-0.544364, 0.549829, -0.426528, 0.150026, -0.265604, -0.264529, -0.321783, 0.286376, 0.024309, -0.078993, -0.107712, -0.096655, -0.106363, -0.12715, -0.453158, 0.289964, 0.10872, -0.208705, 0.000616, -0.095843, 0.501477, -0.529224, 0.290165, 0.085275, 0.121242, 0.116198, 0.12084, 0.115925, 0.113151, 0.104693, 0.102105, 0.104078, 0.108515, 0.182642, 0.150465]"
CCC(CC)O[C@@H]1C=C(C(=O)O)[C@@H](C)[C@@H](N)[C@H]1NC(C)=O,"[-0.319947, -0.144689, 0.180486, -0.132913, -0.323344, -0.331734, 0.136111, -0.115012, -0.09729, 0.654336, -0.566264, -0.550664, 0.011342, -0.355437, 0.141178, -0.690859, 0.06852, -0.445629, 0.623238, -0.478569, -0.585889, 0.09857, 0.096896, 0.09968, 0.073211, 0.07771, 0.036836, 0.0752, 0.074042, 0.098678, 0.101591, 0.097592, 0.062939, 0.117048, 0.419633, 0.072979, 0.110017, 0.117595, 0.105297, 0.037928, 0.290731, 0.285004, 0.065786, 0.271116, 0.137985, 0.148643, 0.150322]"
Nc1nc(=O)n(-c2cccc(F)c2)cc1I,"[-0.609093, 0.497864, -0.58752, 0.634769, -0.580811, -0.13289, 0.204606, -0.207656, -0.040735, -0.240347, 0.318768, -0.159827, -0.283747, 0.079355, -0.203488, -0.047628, 0.329214, 0.35615, 0.128383, 0.113465, 0.143931, 0.162743, 0.124493]"
Clc1sc(Cl)c2c1C(=NO)[C@H]1OC(=O)N[C@@H]21,"[-0.025134, 0.038084, 0.075887, 0.012715, -0.029301, -0.067481, -0.078438, 0.131038, -0.160158, -0.357454, 0.123186, -0.314461, 0.72163, -0.582561, -0.49983, 0.116213, 0.391219, 0.090573, 0.333173, 0.081098]"
COCC1CCCN1C1C(CN)OC(CO)C1O,"[-0.142165, -0.207254, -0.00529, 0.084277, -0.1637, -0.142671, -0.014418, -0.230036, 0.002142, 0.121835, -0.001091, -0.683307, -0.334526, 0.114906, 0.053094, -0.553511, 0.151765, -0.534389, 0.079733, 0.077367, 0.098929, 0.056676, 0.034218, 0.03595, 0.075201, 0.07957, 0.068735, 0.066919, 0.052463, 0.046266, 0.038761, 0.037293, 0.061663, 0.060941, 0.280061, 0.280143, 0.051179, 0.05811, 0.04934, 0.376352, 0.041555, 0.376912]"
Cc1cc(C)c2c(c1)OC(N1CCOCC1)C(C)(C)C2O,"[-0.368468, 0.187692, -0.278563, 0.158882, -0.375203, -0.166016, 0.251223, -0.305835, -0.285751, 0.218535, -0.246164, -0.068008, 0.0443, -0.31267, 0.047652, -0.053277, 0.085146, -0.375531, -0.378662, 0.186283, -0.55422, 0.116261, 0.114892, 0.116342, 0.106972, 0.121077, 0.118085, 0.114693, 0.130663, 0.040913, 0.065058, 0.092315, 0.064231, 0.053497, 0.048577, 0.073666, 0.067537, 0.067784, 0.111051, 0.111786, 0.111233, 0.105277, 0.116856, 0.115489, 0.038836, 0.365564]"
COC(=O)C1(N2CCNCC2)CN2CCC1CC2,"[-0.128107, -0.23929, 0.530447, -0.524532, 0.030447, -0.20095, -0.057096, -0.002768, -0.434884, -0.005007, -0.060032, -0.095329, -0.235897, -0.020845, -0.182059, -0.017308, -0.177569, -0.020983, 0.102999, 0.111588, 0.105571, 0.080914, 0.053255, 0.069546, 0.040683, 0.243869, 0.042137, 0.069616, 0.051475, 0.080972, 0.076877, 0.083593, 0.065196, 0.063135, 0.080969, 0.077467, 0.065365, 0.07476, 0.072828, 0.065796, 0.06315]"
CC1(c2ccccc2OCC2CCCO2)NC(=O)c2ccccc2N1,"[-0.450817, 0.43083, -0.129237, -0.100095, -0.139593, -0.060584, -0.241518, 0.231557, -0.21678, -0.013388, 0.168232, -0.192577, -0.146829, 0.070759, -0.328476, -0.470309, 0.551805, -0.600225, -0.174145, -0.066526, -0.163116, -0.052588, -0.22921, 0.251076, -0.435115, 0.126931, 0.119625, 0.128009, 0.107064, 0.107018, 0.104363, 0.11694, 0.09533, 0.06466, 0.049483, 0.088281, 0.085888, 0.077144, 0.081115, 0.040564, 0.057937, 0.315637, 0.112626, 0.106842, 0.101961, 0.120678, 0.298771]"
CCC(C)Oc1cc(C(=O)N2CCC(C)C(O)C2)ccn1,"[-0.322608, -0.140742, 0.251202, -0.404291, -0.293929, 0.437625, -0.280261, 0.042216, 0.46287, -0.543132, -0.161816, -0.025019, -0.177572, 0.022531, -0.35977, 0.214682, -0.580159, -0.10745, -0.223356, 0.123738, -0.431305, 0.101706, 0.09915, 0.102136, 0.079633, 0.079397, 0.040218, 0.12138, 0.115232, 0.121702, 0.147678, 0.070887, 0.064439, 0.092503, 0.077429, 0.068665, 0.10875, 0.095431, 0.107103, 0.033302, 0.376216, 0.093872, 0.08593, 0.126376, 0.08741]"
Cc1cn(C2COC(CO[PH](=O)O)O2)c(=O)[nH]c1=O,"[-0.344906, -0.086873, 0.036541, -0.194054, 0.269338, -0.026849, -0.326252, 0.330501, -0.001571, -0.418953, 1.230788, -0.77673, -0.649483, -0.342047, 0.648463, -0.609489, -0.47867, 0.545177, -0.57714, 0.120807, 0.129191, 0.119931, 0.133347, 0.064206, 0.101073, 0.085492, 0.042058, 0.107068, 0.09802, -0.051427, 0.455567, 0.366875]"
CC(=O)Nc1ccccc1C(c1ccc(C)o1)c1ccc(C)o1,"[-0.48637, 0.640547, -0.552415, -0.436946, 0.189285, -0.183059, -0.094052, -0.116422, -0.131124, -0.012403, -0.126302, 0.188958, -0.249284, -0.283802, 0.283799, -0.407522, -0.207759, 0.186235, -0.233669, -0.278458, 0.283078, -0.407811, -0.219631, 0.147822, 0.14856, 0.149631, 0.270175, 0.127203, 0.105937, 0.103408, 0.097918, 0.111559, 0.143248, 0.147117, 0.131321, 0.129385, 0.1407, 0.148335, 0.149969, 0.139275, 0.134849, 0.128716]"
S1(=O)(=O)N(Cc2sccc2)Cc2n(cnc2)C1CC(C)C,"[1.094232, -0.558969, -0.54622, -0.304426, -0.034222, 0.005954, 0.072393, -0.197291, -0.116445, -0.182314, -0.054685, 0.074915, -0.058651, 0.087468, -0.394285, -0.096166, -0.031745, -0.217681, 0.133724, -0.360673, -0.368994, 0.107198, 0.094492, 0.152225, 0.125877, 0.132367, 0.106039, 0.086707, 0.120546, 0.129096, 0.124235, 0.103978, 0.085673, 0.038478, 0.1084, 0.107911, 0.107093, 0.112411, 0.112103, 0.09925]"
FC(F)(F)C1=NN=C(c2cc3c(cc2)cccc3)NN1,"[-0.241945, 0.727912, -0.238156, -0.23812, 0.105514, -0.210086, -0.296416, 0.314452, -0.001879, -0.134271, 0.065538, 0.077753, -0.133221, -0.124643, -0.146109, -0.08551, -0.094788, -0.135497, -0.280091, -0.257731, 0.11483, 0.116535, 0.108861, 0.109993, 0.108601, 0.108886, 0.115786, 0.271863, 0.27194]"
Cc1cccc(-n2c(C)nnc2S(=O)(=O)Cc2c(C)noc2C)c1,"[-0.375458, 0.177439, -0.157444, -0.077111, -0.146666, 0.159122, -0.094785, 0.352199, -0.420255, -0.301102, -0.228334, 0.027619, 1.049799, -0.547229, -0.553372, -0.287989, -0.164269, 0.229826, -0.385649, -0.301838, -0.079072, 0.27248, -0.415563, -0.220032, 0.12267, 0.121546, 0.119498, 0.11077, 0.110871, 0.131104, 0.148968, 0.160503, 0.152697, 0.158057, 0.165736, 0.135368, 0.142316, 0.144216, 0.148076, 0.146904, 0.148908, 0.119477]"
CCCn1cc(-c2cn(C3CN(C(C)C)CC3O)nn2)c(C)n1,"[-0.323648, -0.100699, -0.05113, 0.173642, -0.119739, -0.131674, 0.129398, -0.182682, 0.118626, 0.032949, -0.069043, -0.236341, 0.200875, -0.402014, -0.382576, -0.109682, 0.209485, -0.575777, -0.125825, -0.285096, 0.209961, -0.376109, -0.407928, 0.100412, 0.104218, 0.102572, 0.075367, 0.079929, 0.083349, 0.094712, 0.134149, 0.147963, 0.096189, 0.084675, 0.065287, 0.037468, 0.103404, 0.115138, 0.104013, 0.104712, 0.111208, 0.107702, 0.085513, 0.067101, 0.040071, 0.380704, 0.122758, 0.122873, 0.13354]"
S1C(=O)N=C(Nc2cc(C)ccc2)C1CC(=O)OC,"[-0.216634, 0.549227, -0.464141, -0.561324, 0.445658, -0.356608, 0.21311, -0.246334, 0.179501, -0.3755, -0.166751, -0.055979, -0.186461, -0.051237, -0.297965, 0.614938, -0.516985, -0.261211, -0.120579, 0.325298, 0.133492, 0.123242, 0.118738, 0.120801, 0.110652, 0.111552, 0.130447, 0.113886, 0.133142, 0.146226, 0.103898, 0.094558, 0.109339]"
CCOC(=O)CNC(=O)Sc1ccc(Cl)cc1,"[-0.365397, 0.12494, -0.289069, 0.597006, -0.523732, -0.116952, -0.391442, 0.507596, -0.504375, -0.17449, 0.079364, -0.111775, -0.154866, 0.157819, -0.141024, -0.155763, -0.096551, 0.117197, 0.116451, 0.119784, 0.065843, 0.068318, 0.122079, 0.12479, 0.311682, 0.119379, 0.133806, 0.134478, 0.124903]"
COC(=O)c1c(-c2c(C)c(C)cc(C)c2C)noc1N,"[-0.125658, -0.22914, 0.602882, -0.567497, -0.402287, 0.215927, -0.077399, 0.067675, -0.364936, 0.092208, -0.366064, -0.229045, 0.095937, -0.366354, 0.066226, -0.363924, -0.288421, -0.125821, 0.476155, -0.632658, 0.10031, 0.099748, 0.109114, 0.117441, 0.118617, 0.115278, 0.116197, 0.115315, 0.113718, 0.102747, 0.114419, 0.115927, 0.114214, 0.118332, 0.116418, 0.115163, 0.353596, 0.365641]"
CCC(C)N(Cc1cccnc1)C(=O)c1ccc(F)c(O)c1,"[-0.31879, -0.136897, 0.16361, -0.384469, -0.21622, -0.058748, 0.044175, -0.084711, -0.142494, 0.082827, -0.347736, 0.033253, 0.477256, -0.548628, -0.020449, -0.119492, -0.194356, 0.152965, -0.14591, 0.212927, -0.468377, -0.218552, 0.100799, 0.096503, 0.104305, 0.07339, 0.06683, 0.046866, 0.108435, 0.124088, 0.119536, 0.083627, 0.101734, 0.118461, 0.11866, 0.085937, 0.086166, 0.114472, 0.144843, 0.4002, 0.143962]"
COC(=O)C(c1ccccc1)N1CCC=C(c2nnn[nH]2)C1,"[-0.124415, -0.251957, 0.574851, -0.510208, -0.071323, 0.057837, -0.139555, -0.091822, -0.100025, -0.090183, -0.137951, -0.197322, -0.034727, -0.139025, -0.093749, -0.028135, 0.278049, -0.319175, -0.08638, -0.113406, -0.188563, -0.05588, 0.104425, 0.104799, 0.111773, 0.08914, 0.111523, 0.105428, 0.102229, 0.103593, 0.10595, 0.083209, 0.052888, 0.095216, 0.095449, 0.106112, 0.334255, 0.090176, 0.066897]"
CC1=NC(c2cccc(Br)c2)C(N)=N1,"[-0.425602, 0.489702, -0.530629, 0.025427, 0.091801, -0.168214, -0.065793, -0.153551, 0.126072, -0.134687, -0.178649, 0.443735, -0.633737, -0.595975, 0.14403, 0.140328, 0.144347, 0.108722, 0.1126, 0.112476, 0.12501, 0.127968, 0.352479, 0.342142]"
CN1CCc2c(C#N)c(N3CCOCC3)n3cnnc3c2C1,"[-0.228794, -0.172455, -0.025469, -0.193486, 0.074967, -0.111598, 0.301584, -0.439369, 0.237159, -0.22576, -0.07178, 0.043757, -0.290282, 0.044297, -0.071968, -0.054323, 0.051792, -0.220488, -0.307797, 0.222673, -0.037245, -0.049436, 0.08023, 0.103923, 0.101545, 0.081339, 0.052727, 0.10382, 0.106717, 0.0982, 0.062314, 0.058842, 0.082229, 0.05836, 0.081814, 0.06173, 0.099101, 0.129459, 0.090724, 0.070944]"
O=C1NC(O)C(c2c3c([nH]c2)cccc3)=C1c1c2c([nH]c1)cccc2,"[-0.53794, 0.539689, -0.533773, 0.349133, -0.574954, -0.042675, -0.070771, -0.031904, 0.165987, -0.285324, -0.021903, -0.202264, -0.107741, -0.127469, -0.115502, -0.1124, -0.05532, -0.027788, 0.164273, -0.28496, -0.014452, -0.20551, -0.11005, -0.135489, -0.12172, 0.329885, 0.055894, 0.392188, 0.316965, 0.115644, 0.121141, 0.102003, 0.10372, 0.101666, 0.315311, 0.113254, 0.118216, 0.100456, 0.101822, 0.112664]"
S(C(C)(C)C)CC(=O)Nc1c(F)ccc(-n2nnnc2C2CC2)c1,"[-0.156491, 0.273643, -0.402381, -0.395659, -0.384972, -0.288066, 0.583416, -0.522395, -0.428854, 0.149631, 0.215857, -0.123831, -0.193011, -0.148442, 0.148348, 0.042919, -0.146512, -0.085442, -0.326211, 0.259932, -0.092009, -0.219324, -0.205463, -0.230728, 0.115304, 0.116644, 0.127979, 0.119808, 0.116708, 0.117037, 0.123949, 0.119711, 0.120566, 0.141304, 0.141531, 0.282554, 0.151248, 0.132168, 0.116626, 0.120455, 0.122687, 0.12302, 0.124723, 0.142018]"
Cc1cc2ncn(C(=O)N3CCOCC3)c2cc1C,"[-0.360952, 0.09355, -0.224628, 0.138398, -0.41569, 0.155104, -0.173879, 0.588084, -0.526015, -0.237886, -0.058321, 0.047278, -0.303364, 0.044882, -0.068412, 0.104868, -0.236995, 0.104804, -0.363981, 0.114233, 0.117354, 0.114121, 0.127797, 0.115114, 0.097314, 0.07897, 0.052639, 0.081689, 0.056451, 0.081508, 0.077322, 0.099178, 0.126476, 0.115738, 0.120713, 0.116538]"
O=C(OCC)C1=NO[C@]2(C1)C[C@@H]1[N+](C)(C)[C@H](C2)CC1,"[-0.508657, 0.548726, -0.274543, 0.121031, -0.365323, 0.062862, -0.132526, -0.161598, 0.303703, -0.280842, -0.282966, 0.104161, 0.164211, -0.268619, -0.271209, 0.107155, -0.283486, -0.186493, -0.184296, 0.072826, 0.073964, 0.119406, 0.121205, 0.119091, 0.128543, 0.126729, 0.136641, 0.117843, 0.095593, 0.140953, 0.151601, 0.151974, 0.147832, 0.148902, 0.149805, 0.094049, 0.135175, 0.117652, 0.116118, 0.103234, 0.102818, 0.116756]"
NCC(=O)c1nsc2ccc(Br)cc12,"[-0.671318, -0.058617, 0.423627, -0.412425, 0.093244, -0.334034, 0.173937, -0.004193, -0.106311, -0.113667, 0.110383, -0.124088, -0.153288, 0.022327, 0.273206, 0.294198, 0.093486, 0.094703, 0.13457, 0.12838, 0.135881]"
O=C(O)c1ccc2[nH]c(-c3cccnc3F)nc2c1,"[-0.535968, 0.643511, -0.542754, -0.096913, -0.090234, -0.179088, 0.160047, -0.35427, 0.348416, -0.151006, -0.04203, -0.166165, 0.134989, -0.415316, 0.434437, -0.152906, -0.465486, 0.155766, -0.172825, 0.411545, 0.116785, 0.132598, 0.339896, 0.125447, 0.129455, 0.096801, 0.135268]"
O=C1N(c2c(N(C)C)cc(OC)c(C(C)(C)C)c2)CCC(=O)N1,"[-0.588866, 0.64127, -0.243168, 0.073662, 0.12546, -0.116009, -0.219385, -0.223666, -0.324724, 0.228592, -0.172825, -0.135268, -0.052745, 0.252242, -0.387578, -0.384586, -0.384386, -0.187012, 0.003473, -0.293341, 0.617011, -0.563547, -0.5077, 0.082441, 0.097035, 0.106561, 0.101648, 0.08262, 0.104958, 0.118322, 0.100297, 0.09778, 0.107514, 0.105762, 0.103356, 0.106208, 0.107102, 0.111864, 0.110368, 0.103678, 0.103633, 0.102548, 0.11532, 0.062445, 0.091766, 0.131247, 0.136226, 0.352398]"
COc1c(F)ccc(F)c1C(=O)Nc1cccc(CC(=O)O)c1,"[-0.129469, -0.163438, 0.151598, 0.1621, -0.137405, -0.175014, -0.234792, 0.289872, -0.140731, -0.256867, 0.584363, -0.560356, -0.427063, 0.240416, -0.190403, -0.070581, -0.171164, 0.147718, -0.320789, 0.707609, -0.567654, -0.548808, -0.2474, 0.100883, 0.106239, 0.102061, 0.149807, 0.149346, 0.320382, 0.122521, 0.106077, 0.10983, 0.137047, 0.131738, 0.402478, 0.11985]"
FC(F)(F)C1=NC(C(F)(F)F)NC(c2ccccc2)=N1,"[-0.236638, 0.715833, -0.231164, -0.234394, 0.246432, -0.405852, 0.134794, 0.691313, -0.226144, -0.248375, -0.231589, -0.410196, 0.439659, -0.021115, -0.111143, -0.092807, -0.075519, -0.088376, -0.094005, -0.517367, 0.104297, 0.326494, 0.109274, 0.114201, 0.111477, 0.112505, 0.118404]"
[O-][N+](=O)OCC(C(=O)N1CCN(c2ccccc2)CC1)(C)C,"[-0.379632, 0.719037, -0.366682, -0.203389, -0.00769, 0.10667, 0.448637, -0.549683, -0.166704, -0.041794, -0.045747, -0.187197, 0.18411, -0.218255, -0.072904, -0.147542, -0.079847, -0.207849, -0.045433, -0.041514, -0.379749, -0.382981, 0.087377, 0.089184, 0.074603, 0.082976, 0.08812, 0.066037, 0.104317, 0.099265, 0.101398, 0.102898, 0.112751, 0.091974, 0.066699, 0.100733, 0.07593, 0.124718, 0.122261, 0.11504, 0.120762, 0.123778, 0.115315]"
CC1(C(=O)Nn2cnc3ccccc3c2=O)Cc2ccccc2C(=O)O1,"[-0.427431, 0.243111, 0.473138, -0.463104, -0.348352, -0.002588, 0.189921, -0.422749, 0.233842, -0.161216, -0.05694, -0.101976, -0.076097, -0.130038, 0.459374, -0.522282, -0.270327, 0.121065, -0.152495, -0.05522, -0.108498, -0.065956, -0.130075, 0.591017, -0.523773, -0.308007, 0.149669, 0.1356, 0.137001, 0.294641, 0.124327, 0.126173, 0.111045, 0.113771, 0.117884, 0.119401, 0.125078, 0.119043, 0.107385, 0.115444, 0.119196]"
Nc1nc2oc3cc(=O)c4ccccc4c-3nc2c(=O)[nH]1,"[-0.673304, 0.639058, -0.575557, 0.403592, -0.157132, 0.225851, -0.3475, 0.429473, -0.496112, -0.066835, -0.092745, -0.088056, -0.080581, -0.109979, 0.017336, 0.120812, -0.250223, -0.131427, 0.53583, -0.525894, -0.484437, 0.37115, 0.372561, 0.165247, 0.112653, 0.109748, 0.111021, 0.110042, 0.355407]"
Cc1cccc(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)c1C,"[-0.369825, 0.109657, -0.196789, -0.089219, -0.221948, 0.195074, -0.44679, 0.675799, -0.555085, -0.436741, 0.009978, 0.005204, -0.364183, 0.685564, -0.619686, -0.472604, 0.509649, -0.546346, -0.010159, -0.362037, 0.114637, 0.120111, 0.115049, 0.102544, 0.105717, 0.124403, 0.298646, 0.31773, 0.139317, 0.339774, 0.361633, 0.115781, 0.116487, 0.128657]"
Cc1cc(NC(=O)C(C)On2nnc3ccc(Cl)cc23)no1,"[-0.415247, 0.325857, -0.422554, 0.355285, -0.410965, 0.524166, -0.479589, 0.104784, -0.393497, -0.182565, 0.166664, -0.12303, -0.231456, 0.096034, -0.095491, -0.164922, 0.171617, -0.11875, -0.214483, 0.06712, -0.311711, -0.08821, 0.146507, 0.145549, 0.146789, 0.181221, 0.32224, 0.077376, 0.124966, 0.139076, 0.137748, 0.136415, 0.132687, 0.150369]"
CCn1cnnc1C1CCN(C(=O)C2CC2c2ccc(C)s2)CC1,"[-0.357896, 0.022607, -0.051296, 0.046821, -0.284701, -0.314589, 0.223381, -0.029946, -0.180038, -0.018948, -0.191137, 0.500693, -0.554709, -0.175475, -0.221284, -0.037038, 0.016413, -0.185012, -0.209996, 0.090552, -0.362387, -0.01151, -0.028158, -0.180105, 0.118255, 0.122634, 0.113204, 0.089356, 0.08189, 0.128552, 0.068766, 0.096642, 0.087659, 0.089507, 0.066759, 0.106679, 0.124801, 0.123541, 0.102047, 0.128033, 0.126922, 0.12247, 0.123281, 0.131076, 0.08577, 0.073374, 0.094374, 0.088165]"
CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)C1COCCN1C,"[-0.215686, -0.144371, -0.139552, 0.393661, -0.425673, 0.243405, -0.182366, -0.141052, 0.131313, -0.235197, 0.55449, -0.570346, -0.409071, 0.470809, -0.523904, -0.05598, 0.023179, -0.286316, 0.040181, -0.07996, -0.168381, -0.233208, 0.121951, 0.103066, 0.107407, 0.107597, 0.114678, 0.14488, 0.161205, 0.342446, 0.055796, 0.066941, 0.075927, 0.075946, 0.055045, 0.08573, 0.055883, 0.100124, 0.074592, 0.104811]"
CC1C(NC(=O)C(N)c2ccccc2)C(=O)N1S(=O)(=O)O,"[-0.390725, 0.161255, 0.012523, -0.398523, 0.514922, -0.568676, 0.048607, -0.682279, 0.048856, -0.146949, -0.088762, -0.106984, -0.087819, -0.141861, 0.508663, -0.46196, -0.39779, 1.371488, -0.560853, -0.578364, -0.618088, 0.127646, 0.135691, 0.124866, 0.078257, 0.124881, 0.292025, 0.095644, 0.300468, 0.284913, 0.107968, 0.10495, 0.104502, 0.106969, 0.10372, 0.47082]"
COC1(OC)[C@@]2(Cl)[C@H]3C[C@]1(Cl)[C@]1(Cl)[C@@]3(C)O[C@]21Cl,"[-0.122946, -0.271691, 0.321011, -0.285599, -0.12074, -0.008555, -0.089498, -0.099052, -0.223653, 0.065555, -0.118008, -0.02044, -0.073091, 0.293721, -0.399862, -0.358773, 0.221014, -0.072987, 0.100708, 0.105372, 0.086813, 0.07471, 0.099559, 0.111125, 0.126643, 0.121113, 0.115875, 0.143497, 0.139119, 0.13906]"
ClCC(=O)N(C(c1sccc1)=C(C)C)CCOC,"[-0.131918, -0.165078, 0.504869, -0.542246, -0.196155, 0.00226, -0.025314, 0.064137, -0.196697, -0.118479, -0.153099, 0.169311, -0.375885, -0.381085, -0.033746, 0.04309, -0.251019, -0.131016, 0.139504, 0.12561, 0.150297, 0.123104, 0.120791, 0.124682, 0.122499, 0.114943, 0.121995, 0.128096, 0.108466, 0.07275, 0.097532, 0.055058, 0.056732, 0.079339, 0.096783, 0.079887]"
CN(C)c1nc(N)c(C(=O)O)n1Cc1ccccc1,"[-0.219216, -0.159252, -0.209419, 0.380678, -0.571144, 0.410925, -0.646085, -0.251686, 0.621128, -0.586657, -0.550511, -0.064609, -0.064015, 0.077673, -0.140734, -0.096833, -0.110066, -0.094089, -0.145288, 0.110327, 0.095972, 0.107438, 0.110286, 0.09138, 0.102731, 0.341266, 0.329921, 0.416593, 0.102912, 0.09242, 0.095951, 0.103011, 0.102079, 0.102594, 0.114318]"
NC(c1cc(F)ccc1F)C1Cc2ccccc2O1,"[-0.697408, 0.129366, -0.045573, -0.253564, 0.289027, -0.168241, -0.20711, -0.193004, 0.230155, -0.15666, 0.156579, -0.220632, -0.006941, -0.130192, -0.147469, -0.084996, -0.224386, 0.223148, -0.268666, 0.293615, 0.283395, 0.063159, 0.140449, 0.139661, 0.1425, 0.05948, 0.105001, 0.105298, 0.110112, 0.101546, 0.102366, 0.129982]"
S1(=O)(=O)C(C(=O)C(=O)Nc2cc(OC)ccc2)C=CC1,"[1.148801, -0.608507, -0.600819, -0.245564, 0.3825, -0.396522, 0.435826, -0.507121, -0.384528, 0.26214, -0.326465, 0.277992, -0.223889, -0.13499, -0.261377, -0.052918, -0.233968, -0.120118, -0.071112, -0.295247, 0.160699, 0.328312, 0.156216, 0.11341, 0.102252, 0.101734, 0.128541, 0.116971, 0.129132, 0.141396, 0.139191, 0.166984, 0.171047]"
CC1Cc2c(cccc2N(C)C2CCN(C)CC2)CN1,"[-0.386106, 0.205322, -0.217751, -0.011618, 0.045474, -0.178649, -0.09927, -0.193397, 0.126935, -0.209208, -0.217094, 0.125731, -0.214243, -0.023358, -0.197032, -0.221646, -0.026437, -0.212081, -0.013152, -0.462361, 0.10693, 0.111284, 0.112204, 0.016536, 0.094505, 0.081106, 0.105172, 0.10186, 0.107995, 0.097538, 0.076545, 0.105996, 0.043459, 0.084175, 0.079393, 0.067113, 0.059999, 0.096645, 0.096691, 0.070992, 0.068169, 0.058754, 0.085709, 0.081286, 0.048475, 0.069149, 0.252259]"
O=C(O)C(c1coc2ccccc2c1=O)c1coc2ccccc2c1=O,"[-0.563199, 0.670585, -0.531843, -0.122593, -0.133333, 0.096794, -0.148025, 0.244407, -0.205148, -0.054073, -0.113518, -0.069392, -0.129646, 0.394174, -0.484225, -0.139851, 0.09871, -0.144022, 0.240502, -0.201689, -0.054181, -0.108341, -0.072738, -0.131496, 0.394897, -0.483866, 0.423916, 0.121808, 0.108948, 0.142087, 0.113451, 0.114872, 0.118623, 0.117576, 0.141434, 0.114617, 0.113666, 0.120113]"
O(c1c(OC)cc(CCC2c3c(N)nc(N)nc3CC2)cc1OC)C,"[-0.218002, -0.006392, 0.181166, -0.198429, -0.129578, -0.31236, 0.146287, -0.165915, -0.159117, 0.039537, -0.250307, 0.459494, -0.663417, -0.609432, 0.610301, -0.703123, -0.582932, 0.290162, -0.19031, -0.148978, -0.317431, 0.180134, -0.202016, -0.130575, -0.143836, 0.088907, 0.096936, 0.100448, 0.127376, 0.085968, 0.084652, 0.066574, 0.081982, 0.045803, 0.340585, 0.341852, 0.353612, 0.347842, 0.097998, 0.096047, 0.078215, 0.073967, 0.129531, 0.08824, 0.097576, 0.100593, 0.096186, 0.096035, 0.108141]"
Cc1c(CNCCCN2CCOCC2)no[n+]1[O-],"[-0.358626, 0.054396, 0.11724, -0.028982, -0.427453, 0.019116, -0.196657, -0.027074, -0.219321, -0.075478, 0.039168, -0.297222, 0.041053, -0.073927, -0.242647, -0.041413, 0.374114, -0.415846, 0.143946, 0.14077, 0.142062, 0.065426, 0.105678, 0.236983, 0.070272, 0.066064, 0.077291, 0.079476, 0.061955, 0.063783, 0.052328, 0.081981, 0.072234, 0.048328, 0.072349, 0.047586, 0.05032, 0.080727]"
Cc1ccc(C(=O)Nc2nc(-c3c(F)cccc3F)n[nH]2)c(=O)[nH]1,"[-0.424872, 0.358354, -0.283641, 0.030653, -0.25432, 0.561958, -0.547947, -0.444789, 0.486221, -0.541272, 0.318902, -0.218671, 0.30166, -0.141719, -0.253603, -0.017498, -0.259097, 0.303134, -0.142515, -0.328205, -0.201902, 0.533107, -0.568813, -0.368609, 0.147624, 0.14943, 0.143755, 0.137501, 0.127203, 0.333174, 0.141203, 0.112848, 0.144999, 0.326194, 0.339555]"
CC(C)N1CCCCC(C(=O)O)C1C(F)(F)F,"[-0.383767, 0.199403, -0.393305, -0.228404, -0.020798, -0.139783, -0.117959, -0.141698, -0.138126, 0.663873, -0.558019, -0.54028, -0.086118, 0.742977, -0.242998, -0.268317, -0.245855, 0.11348, 0.113883, 0.10622, 0.042641, 0.118245, 0.10893, 0.109244, 0.03926, 0.076808, 0.071247, 0.070485, 0.072694, 0.067044, 0.085048, 0.081497, 0.115609, 0.424999, 0.081842]"
CSc1ccc2ncn(/C(C)=C/C(=O)O)c(=O)c2c1,"[-0.350166, -0.085107, 0.05882, -0.095446, -0.147924, 0.228968, -0.422346, 0.209563, -0.165752, 0.329242, -0.410703, -0.38603, 0.703602, -0.580654, -0.536245, 0.491301, -0.502292, -0.121313, -0.117093, 0.136233, 0.129343, 0.154557, 0.118344, 0.12964, 0.105874, 0.138521, 0.136568, 0.149081, 0.155415, 0.425415, 0.120587]"
CC1(CNC(=O)c2nccnc2C2CCNCC2)CCCO1,"[-0.419886, 0.318328, -0.070535, -0.386766, 0.494471, -0.538213, 0.030942, -0.284402, 0.034725, 0.051351, -0.285199, 0.194984, -0.028413, -0.18183, 0.015198, -0.452527, 0.010335, -0.176124, -0.213168, -0.151417, 0.074291, -0.330425, 0.119282, 0.119324, 0.122071, 0.097011, 0.077602, 0.277004, 0.102387, 0.098513, 0.073539, 0.08077, 0.079839, 0.061127, 0.059937, 0.2333, 0.049583, 0.055733, 0.073376, 0.074502, 0.092175, 0.091931, 0.08061, 0.077163, 0.039435, 0.058064]"
CN1c2ccccc2SC12COc1ccccc1O2,"[-0.198364, -0.198586, 0.148984, -0.192021, -0.098266, -0.127284, -0.129004, -0.011613, -0.118378, 0.311589, -0.061138, -0.212424, 0.139388, -0.194893, -0.108944, -0.111243, -0.187747, 0.147031, -0.267693, 0.104114, 0.108835, 0.114792, 0.116221, 0.105019, 0.105897, 0.120631, 0.113634, 0.097088, 0.135796, 0.106938, 0.107226, 0.134415]"
O=C(CC1(C(=O)O)Cc2ccccc2C1)Nc1ccc2cn[nH]c2c1,"[-0.5572, 0.590774, -0.325006, 0.055041, 0.636871, -0.565633, -0.528821, -0.212591, 0.065723, -0.150859, -0.108835, -0.111495, -0.154613, 0.062919, -0.204221, -0.454503, 0.242577, -0.207691, -0.09297, -0.041666, -0.055716, -0.254768, -0.171432, 0.174762, -0.283946, 0.124083, 0.122867, 0.41913, 0.100478, 0.10319, 0.110762, 0.099764, 0.101114, 0.108966, 0.105964, 0.100955, 0.325358, 0.122793, 0.117671, 0.127977, 0.315377, 0.146853]"
COc1ccc(Cc2cc(C(=O)n3ccnc3)oc2C)cc1,"[-0.130868, -0.218763, 0.25643, -0.210781, -0.127487, 0.07036, -0.168535, -0.029977, -0.206437, 0.047992, 0.456418, -0.493256, -0.072851, -0.109747, -0.035213, -0.38505, 0.131839, -0.168947, 0.262499, -0.400601, -0.130128, -0.241581, 0.109783, 0.094693, 0.094591, 0.128363, 0.109932, 0.102032, 0.095967, 0.159688, 0.129327, 0.121775, 0.119288, 0.145636, 0.13124, 0.138483, 0.107544, 0.116343]"
O=C1NC(Cc2ccccc2)P(=O)(O)C(Cc2ccccc2)N1,"[-0.678821, 0.682069, -0.455888, -0.053489, -0.190104, 0.105561, -0.156312, -0.096692, -0.116755, -0.096558, -0.149744, 1.047533, -0.756004, -0.617471, -0.068803, -0.208959, 0.09846, -0.166004, -0.093686, -0.111291, -0.093561, -0.149506, -0.481118, 0.337356, 0.092422, 0.106248, 0.112918, 0.113777, 0.107047, 0.107088, 0.106857, 0.108709, 0.417346, 0.105542, 0.10335, 0.114014, 0.11487, 0.111469, 0.107776, 0.110135, 0.113439, 0.31678]"
CCC1c2ccc(C)n2CCN1Cc1cnc(C)n1C,"[-0.31875, -0.132978, 0.068736, 0.072722, -0.273596, -0.294861, 0.1529, -0.385393, -0.043342, -0.040972, -0.060576, -0.219225, -0.070644, 0.053434, -0.096313, -0.481962, 0.316992, -0.416056, -0.041016, -0.215273, 0.103621, 0.098701, 0.091093, 0.066706, 0.082256, 0.049265, 0.126014, 0.12547, 0.133887, 0.111896, 0.115704, 0.075878, 0.089134, 0.055018, 0.081694, 0.087405, 0.059518, 0.119121, 0.129293, 0.129367, 0.147507, 0.112247, 0.126028, 0.109351]"
CN[C@@H]1CCN(c2nc(N)nc3c2CCCCC3(C)C)C1,"[-0.176376, -0.420885, 0.147987, -0.198211, -0.007145, -0.181707, 0.326509, -0.552019, 0.592841, -0.689382, -0.523118, 0.221864, -0.157707, -0.137062, -0.128086, -0.119662, -0.173561, 0.173449, -0.374273, -0.373092, -0.071932, 0.092141, 0.100521, 0.065188, 0.240625, 0.027055, 0.091204, 0.088924, 0.071319, 0.055231, 0.334381, 0.33516, 0.075909, 0.073675, 0.067524, 0.060471, 0.067994, 0.065611, 0.07083, 0.07574, 0.11012, 0.110504, 0.103196, 0.102666, 0.098291, 0.107395, 0.067831, 0.062064]"
NCCNS(=O)(=O)c1cc(Br)cs1,"[-0.68797, 0.055051, 0.016106, -0.553725, 1.175375, -0.572094, -0.587227, -0.200455, -0.119868, 0.099016, -0.084578, -0.209706, 0.205487, 0.289671, 0.280626, 0.068406, 0.038008, 0.064258, 0.066203, 0.317871, 0.156818, 0.182725]"
OCC1NCCc2cc(Cl)cc(Br)c21,"[-0.538191, 0.071406, 0.078365, -0.458853, 0.021253, -0.203, 0.111186, -0.226491, 0.172894, -0.126203, -0.22142, 0.087214, -0.097752, -0.055823, 0.365026, 0.050299, 0.062793, 0.051099, 0.241148, 0.072865, 0.072357, 0.095198, 0.098894, 0.134419, 0.141319]"
CN(C=C1C(=O)CC(C)(C)CC1=O)CCN1CCNCC1,"[-0.231173, 0.055311, 0.114406, -0.324946, 0.464185, -0.561324, -0.303285, 0.246002, -0.384083, -0.386091, -0.306897, 0.448645, -0.545513, -0.080355, -0.058571, -0.198852, -0.060011, -0.011476, -0.435588, -0.000617, -0.058193, 0.123057, 0.131698, 0.114875, 0.100496, 0.111101, 0.115314, 0.097608, 0.111786, 0.109987, 0.1074, 0.105604, 0.107024, 0.112581, 0.112003, 0.093194, 0.096562, 0.077092, 0.058478, 0.043573, 0.07491, 0.068993, 0.05664, 0.240232, 0.072245, 0.066585, 0.058126, 0.051262]"
CCN1CCCC1CNc1c(NCc2ccccc2)c(=O)c1=O,"[-0.353676, 0.025623, -0.262702, -0.025012, -0.140646, -0.187758, 0.092134, -0.041774, -0.287384, 0.043231, 0.044514, -0.294262, -0.022834, 0.067549, -0.147737, -0.091626, -0.102473, -0.090151, -0.154032, 0.244528, -0.440089, 0.244665, -0.433473, 0.101156, 0.107051, 0.10512, 0.062727, 0.046092, 0.05292, 0.071915, 0.072251, 0.071377, 0.080646, 0.074924, 0.035419, 0.075305, 0.090955, 0.287205, 0.272057, 0.092903, 0.075918, 0.113128, 0.105866, 0.105733, 0.103353, 0.109363]"
O=C(O)CC1=Nn2c(nnc2-c2cccs2)SC1,"[-0.524077, 0.707732, -0.549869, -0.382986, 0.306745, -0.249709, 0.052127, 0.156842, -0.284027, -0.278705, 0.216173, -0.056592, -0.121983, -0.110486, -0.182139, 0.071396, 0.01484, -0.234576, 0.428606, 0.162435, 0.148825, 0.134521, 0.127796, 0.15469, 0.137748, 0.154673]"
Cc1cc(Nc2cnn(C)c2)n2c(nc3ccccc23)c1C#N,"[-0.373263, 0.220766, -0.377209, 0.37512, -0.357684, 0.116017, -0.114832, -0.324654, 0.234762, -0.255784, -0.180172, -0.121089, 0.309099, -0.495323, 0.170623, -0.157613, -0.099343, -0.109194, -0.179359, 0.083635, -0.177721, 0.306102, -0.474941, 0.132637, 0.136687, 0.131368, 0.134253, 0.307267, 0.147292, 0.130833, 0.120672, 0.135588, 0.150492, 0.128104, 0.109243, 0.108838, 0.108784]"
CSc1ccc(OC2CCN(C)CC2)c(C#N)c1F,"[-0.351829, -0.077919, -0.099791, -0.037138, -0.253052, 0.293679, -0.24657, 0.215855, -0.21571, -0.018611, -0.182456, -0.230218, -0.012655, -0.221346, -0.189413, 0.31597, -0.443084, 0.272369, -0.125582, 0.134731, 0.13344, 0.1524, 0.120384, 0.138353, 0.048061, 0.087828, 0.103112, 0.043003, 0.073467, 0.099207, 0.097601, 0.075499, 0.056628, 0.051132, 0.098988, 0.093667]"
Cc1cc2c(cc1C)-n1cnc(C(=O)O)c1C(C)N2,"[-0.363165, 0.113084, -0.272043, 0.165418, 0.054187, -0.233106, 0.082254, -0.359809, -0.00705, 0.110874, -0.408556, -0.085718, 0.630077, -0.548293, -0.527046, 0.088686, 0.17139, -0.396237, -0.411874, 0.11732, 0.116998, 0.119091, 0.12512, 0.122622, 0.117996, 0.112263, 0.113184, 0.123175, 0.403745, 0.072215, 0.120408, 0.118323, 0.126877, 0.287591]"
O=c1[nH]nc(N)c2c1n(C1OC(CO)CC1)cc2,"[-0.606365, 0.448451, -0.212741, -0.365811, 0.363382, -0.679964, -0.086503, -0.030806, -0.020918, 0.290542, -0.344229, 0.1687, 0.053037, -0.547267, -0.18766, -0.210329, -0.038, -0.234764, 0.312954, 0.329068, 0.335514, 0.062381, 0.0346, 0.076316, 0.053217, 0.371363, 0.085483, 0.100426, 0.111616, 0.102297, 0.128007, 0.138006]"
O=C(CC1(C(=O)O)Cc2ccccc2C1)Nc1ccc(O)cc1,"[-0.599259, 0.593238, -0.322451, 0.055207, 0.641874, -0.575736, -0.535905, -0.20399, 0.061842, -0.157845, -0.119022, -0.114581, -0.159447, 0.062358, -0.212832, -0.454377, 0.182124, -0.147931, -0.245061, 0.320344, -0.525157, -0.219401, -0.158527, 0.113615, 0.135905, 0.433236, 0.102414, 0.111739, 0.114018, 0.107661, 0.103934, 0.117036, 0.098, 0.105218, 0.329414, 0.130352, 0.139055, 0.423824, 0.138461, 0.130652]"
O=C(O)C1(c2ccsc2Br)CCC1,"[-0.567199, 0.645382, -0.537995, 0.004788, 0.015579, -0.150049, -0.179325, 0.091227, -0.060645, -0.034419, -0.179028, -0.124705, -0.161789, 0.421426, 0.13227, 0.158049, 0.094011, 0.088567, 0.07884, 0.08024, 0.093578, 0.091198]"
CC(C)(O)c1cc2cc(OCC(=O)O)c(Cl)c(Cl)c2s1,"[-0.43766, 0.417203, -0.432676, -0.585286, -0.004258, -0.220644, 0.100241, -0.228053, 0.19329, -0.24499, -0.112283, 0.634562, -0.541134, -0.536638, -0.030563, -0.034928, 0.069773, -0.071395, -0.074211, 0.044334, 0.126632, 0.125703, 0.123949, 0.126636, 0.12544, 0.127213, 0.393761, 0.137813, 0.146326, 0.129028, 0.12114, 0.411675]"
CC(=O)n1cc(C2C(=O)CCCC2=O)c2ccccc12,"[-0.477362, 0.612705, -0.527663, -0.139969, -0.0772, -0.002891, -0.237158, 0.503922, -0.479706, -0.268671, -0.098692, -0.271312, 0.503569, -0.478912, -0.025884, -0.123264, -0.111734, -0.091831, -0.185841, 0.137675, 0.158453, 0.159585, 0.158203, 0.139966, 0.148569, 0.11983, 0.12064, 0.085346, 0.090098, 0.121121, 0.121153, 0.091575, 0.105849, 0.105392, 0.114438]"
O=c1nc(N=CN2CCOCC2)ccn1[C@@H]1CS[C@@H](CO)O1,"[-0.619813, 0.64387, -0.5959, 0.473225, -0.510963, 0.237007, -0.026803, -0.089358, 0.043182, -0.302609, 0.038051, -0.071373, -0.326435, 0.110276, -0.198285, 0.311038, -0.224209, -0.156494, 0.138974, 0.031938, -0.532114, -0.320311, 0.091224, 0.089646, 0.108696, 0.057657, 0.083183, 0.058142, 0.085416, 0.089712, 0.101133, 0.142333, 0.110623, 0.072614, 0.131191, 0.12277, 0.082266, 0.066172, 0.083664, 0.370661]"
C=CCn1c(=O)[nH]c2c(-c3ccccn3)nsc2c1=O,"[-0.324328, -0.057194, -0.012589, -0.229109, 0.635576, -0.570292, -0.394151, 0.190775, 0.114782, 0.193187, -0.150256, -0.030697, -0.137556, 0.093811, -0.330464, -0.350693, 0.252368, -0.251652, 0.518176, -0.512975, 0.13718, 0.139056, 0.102188, 0.095809, 0.104288, 0.309347, 0.12821, 0.117489, 0.124517, 0.0952]"
O=c1n(C2CC2)nnn1C1CCN(Cc2ccccn2)CC1,"[-0.550428, 0.494792, -0.0412, 0.090207, -0.24909, -0.254237, -0.138882, -0.102498, -0.08558, 0.138818, -0.204251, -0.020192, -0.211291, -0.103297, 0.240682, -0.181111, -0.040946, -0.16516, 0.094978, -0.390507, -0.022629, -0.200215, 0.10009, 0.123243, 0.131183, 0.130897, 0.125302, 0.072484, 0.09541, 0.090825, 0.077557, 0.058238, 0.065541, 0.094947, 0.115364, 0.111625, 0.11775, 0.081654, 0.062742, 0.047573, 0.098585, 0.101025]"
O=C(Nc1ccccc1)Nc1nn(C)c2c1c(=O)[nH]c(C)c2,"[-0.545093, 0.689788, -0.471075, 0.258421, -0.210892, -0.072615, -0.139245, -0.082516, -0.220317, -0.458968, 0.34592, -0.403469, 0.16062, -0.23951, 0.157306, -0.330846, 0.56139, -0.598749, -0.408269, 0.328062, -0.415355, -0.356539, 0.324485, 0.128938, 0.102009, 0.101764, 0.104106, 0.118547, 0.313477, 0.139588, 0.11575, 0.116846, 0.330872, 0.140627, 0.137149, 0.136137, 0.141656]"
Nc1c(Cc2ccccc2)c(=O)[nH]c2ccccc12,"[-0.620713, 0.266277, -0.216204, -0.164632, 0.11153, -0.162069, -0.098501, -0.117849, -0.09537, -0.147888, 0.512231, -0.595793, -0.40381, 0.231399, -0.207865, -0.068975, -0.132094, -0.111237, -0.098352, 0.32569, 0.331524, 0.102679, 0.083551, 0.094436, 0.100364, 0.100952, 0.101652, 0.11102, 0.31917, 0.125933, 0.108923, 0.108018, 0.106004]"
CC(C)n1nnc(CN)c1C(c1ccccc1)c1ccccc1,"[-0.387645, 0.198619, -0.388722, 0.071187, -0.185942, -0.287865, 0.046779, 0.03921, -0.670083, 0.023882, -0.085602, 0.079749, -0.142334, -0.083044, -0.105077, -0.087466, -0.147645, 0.077716, -0.146564, -0.091177, -0.10545, -0.089923, -0.138346, 0.125232, 0.1235, 0.10787, 0.069644, 0.114492, 0.127848, 0.123688, 0.06935, 0.067254, 0.281566, 0.282898, 0.076305, 0.099909, 0.102398, 0.101825, 0.103136, 0.105661, 0.108567, 0.105218, 0.103272, 0.107024, 0.09909]"
O1O[C@H]2C(C(O)(C)C)=C[C@]13[C@](C)(C2)CCC[C@@H]3C,"[-0.165296, -0.201609, 0.15209, -0.015166, 0.408758, -0.592494, -0.435268, -0.43276, -0.23966, 0.18995, 0.123608, -0.378568, -0.24537, -0.166473, -0.124287, -0.153562, 0.020694, -0.359501, 0.086279, 0.387177, 0.117041, 0.123863, 0.125025, 0.118656, 0.117868, 0.122519, 0.119111, 0.111061, 0.103808, 0.102797, 0.090132, 0.093706, 0.074506, 0.070689, 0.064875, 0.066479, 0.075099, 0.065323, 0.06067, 0.104277, 0.102939, 0.111015]"
Nc1c(NCCc2ccccc2)c2ccccc2oc1=O,"[-0.639536, -0.052084, 0.18001, -0.354788, 0.02081, -0.203663, 0.105638, -0.155717, -0.085829, -0.10399, -0.085689, -0.155039, -0.095003, -0.098472, -0.125244, -0.0604, -0.201482, 0.258915, -0.25953, 0.505315, -0.553325, 0.299637, 0.29762, 0.266384, 0.068423, 0.072911, 0.094064, 0.091742, 0.101849, 0.101788, 0.100697, 0.096641, 0.104927, 0.112897, 0.108006, 0.107302, 0.134212]"
FC(F)C(=O)NCCc1c2c(ccc(OC)c2)ccc1,"[-0.213316, 0.342757, -0.213974, 0.439499, -0.561264, -0.376149, 0.036059, -0.190927, 0.0576, 0.0355, 0.040203, -0.114992, -0.223643, 0.263937, -0.222947, -0.13504, -0.290185, -0.154221, -0.118446, -0.163743, 0.071664, 0.313202, 0.081797, 0.085247, 0.095916, 0.097805, 0.119762, 0.126348, 0.11287, 0.101164, 0.100716, 0.125838, 0.110455, 0.110458, 0.11005]"
OC1CCN(C2(c3cc4ccccc4s3)CCCCC2)CC1,"[-0.590965, 0.261905, -0.222874, -0.020058, -0.247353, 0.191432, 0.013443, -0.222683, 0.065573, -0.143513, -0.116194, -0.103316, -0.139008, 0.009459, -0.022368, -0.192738, -0.114152, -0.122689, -0.110468, -0.196479, -0.021363, -0.23078, 0.370799, 0.044389, 0.084956, 0.08552, 0.073157, 0.042375, 0.130774, 0.114112, 0.10341, 0.10486, 0.11602, 0.083295, 0.080412, 0.069262, 0.063555, 0.061325, 0.064932, 0.066807, 0.068135, 0.080139, 0.081467, 0.067641, 0.045425, 0.088866, 0.083556]"
CNC(=O)C(C)n1c(N)nc2ccc(F)c(F)c12,"[-0.172722, -0.381877, 0.50213, -0.547438, 0.071657, -0.379074, -0.140163, 0.495991, -0.70122, -0.550266, 0.158016, -0.155527, -0.229607, 0.160276, -0.141066, 0.106741, -0.109413, -0.002575, 0.098684, 0.09265, 0.119664, 0.313103, 0.073679, 0.13428, 0.121817, 0.123861, 0.33004, 0.338272, 0.128657, 0.141428]"
Cc1cn2c(CN(C)C(=O)C(C(C)C)N(C)C)c(C)nc2s1,"[-0.355054, 0.059384, -0.123179, -0.02336, -0.022757, -0.055316, -0.145096, -0.222716, 0.463881, -0.543758, -0.040832, 0.097944, -0.363431, -0.368046, -0.144901, -0.236808, -0.225714, 0.200038, -0.38312, -0.495583, 0.205577, 0.000816, 0.128979, 0.129235, 0.137691, 0.136507, 0.110691, 0.085357, 0.098991, 0.111845, 0.106121, 0.048153, 0.059751, 0.1094, 0.101468, 0.109084, 0.097819, 0.104252, 0.107215, 0.105894, 0.102519, 0.075419, 0.100011, 0.103574, 0.073906, 0.128435, 0.120176, 0.129536]"
CCOC(=O)c1ncsc1N(C)C(=O)c1cnc(C)s1,"[-0.374082, 0.128049, -0.301188, 0.587725, -0.516519, -0.043574, -0.316475, -0.002875, 0.063679, 0.067828, -0.082117, -0.221784, 0.487321, -0.469779, -0.148046, 0.022912, -0.370444, 0.265444, -0.395651, 0.047041, 0.121615, 0.121309, 0.119777, 0.066123, 0.070096, 0.139264, 0.122428, 0.12278, 0.121541, 0.129046, 0.144964, 0.151131, 0.142461]"
CCOC(=O)c1cn(C)nc1S(=O)(=O)Nc1ccccn1,"[-0.362305, 0.122229, -0.291432, 0.587056, -0.518404, -0.163532, -0.058308, 0.248224, -0.261998, -0.284932, -0.01827, 1.203883, -0.560511, -0.547084, -0.558268, 0.426458, -0.25376, -0.01615, -0.19979, 0.114622, -0.431779, 0.114772, 0.112975, 0.117337, 0.069048, 0.07003, 0.151441, 0.13458, 0.14038, 0.141752, 0.321066, 0.136765, 0.113831, 0.116676, 0.083395]"
NCC1(O)CSc2ccc3nc(O)oc3c2C1,"[-0.670236, -0.006449, 0.333755, -0.573646, -0.241978, -0.0778, 0.006622, -0.154942, -0.155569, 0.143398, -0.576816, 0.632436, -0.489929, -0.241481, 0.1135, -0.004031, -0.251706, 0.281166, 0.28034, 0.067241, 0.052943, 0.382726, 0.129862, 0.107834, 0.118271, 0.133055, 0.449923, 0.10683, 0.104682]"
CCOC(=O)C1CC(C)=[N+](C)C1(C)c1cccs1,"[-0.366209, 0.124614, -0.279344, 0.593639, -0.524029, -0.170148, -0.260112, 0.402257, -0.446283, 0.010297, -0.237928, 0.232831, -0.427481, -0.097062, -0.153775, -0.101812, -0.180701, 0.120633, 0.125812, 0.11821, 0.115529, 0.073302, 0.077681, 0.131561, 0.150024, 0.154362, 0.1701, 0.179605, 0.17442, 0.140997, 0.145086, 0.143364, 0.143373, 0.14054, 0.155161, 0.12601, 0.13147, 0.164006]"
O=C(OC)C1=C(C)C(=O)C2(C(C(=O)OC)CCCCC2)C1,"[-0.514808, 0.571775, -0.240232, -0.129325, -0.067574, 0.062473, -0.363003, 0.370043, -0.427593, 0.03031, -0.142052, 0.592291, -0.506567, -0.272321, -0.125602, -0.137163, -0.120586, -0.124711, -0.107833, -0.167598, -0.230439, 0.112376, 0.105526, 0.104689, 0.126663, 0.128855, 0.135195, 0.089123, 0.104604, 0.109138, 0.098712, 0.080046, 0.081427, 0.064949, 0.067145, 0.058668, 0.073562, 0.068723, 0.066513, 0.076674, 0.08791, 0.105287, 0.104728]"
O=C(O)c1cccc(-c2cccc3c2C(=O)SCC3)c1,"[-0.567119, 0.646011, -0.548114, -0.060045, -0.095776, -0.085766, -0.10565, 0.067357, 0.070941, -0.148113, -0.056414, -0.163789, 0.110172, -0.117209, 0.386178, -0.419732, -0.138619, -0.129403, -0.169092, -0.125415, 0.425651, 0.115603, 0.109129, 0.109195, 0.118314, 0.111643, 0.114652, 0.101745, 0.12194, 0.104482, 0.099343, 0.117901]"
CC1(C)CC(=O)CC(C)(C)N1CCOc1ccccc1C(=O)O,"[-0.410382, 0.320547, -0.41808, -0.346886, 0.542942, -0.507329, -0.348669, 0.322357, -0.416586, -0.409665, -0.293925, -0.053777, 0.041467, -0.248941, 0.267838, -0.234777, -0.037664, -0.134782, -0.052548, -0.200053, 0.650341, -0.549186, -0.54399, 0.113804, 0.122411, 0.114927, 0.118018, 0.124125, 0.115501, 0.129879, 0.132284, 0.127234, 0.12835, 0.112573, 0.112555, 0.112972, 0.128499, 0.115806, 0.118863, 0.069709, 0.079241, 0.073384, 0.070673, 0.12903, 0.112632, 0.113377, 0.116506, 0.3694]"
O1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1c1nnc2n1ncnc2N,"[-0.316131, 0.076983, 0.039181, -0.525535, 0.127031, -0.548998, 0.150037, -0.550175, 0.076724, 0.151577, -0.253385, -0.258947, 0.072531, 0.124682, -0.315149, 0.231338, -0.473252, 0.429061, -0.608655, 0.076601, 0.086734, 0.04608, 0.343738, 0.075814, 0.378426, 0.049555, 0.37917, 0.096627, 0.107645, 0.363436, 0.367256]"
O=C(O)c1c(-c2cccs2)nc2cccc(Cl)n12,"[-0.510213, 0.627711, -0.52606, -0.149525, 0.158928, -0.044959, -0.125504, -0.11612, -0.177593, 0.086679, -0.461481, 0.314917, -0.204402, -0.039478, -0.221432, 0.214957, -0.044578, -0.029398, 0.410289, 0.129604, 0.129813, 0.154545, 0.151852, 0.123559, 0.147886]"
FC(F)(c1nc(C(O)C(O)C(O)CO)c[nH]1)C,"[-0.245031, 0.546373, -0.246713, 0.15464, -0.424829, 0.084874, 0.145114, -0.543152, 0.136098, -0.548443, 0.152254, -0.569416, 0.046825, -0.569366, -0.096209, -0.239503, -0.494966, 0.06077, 0.372393, 0.056912, 0.363693, 0.048636, 0.375509, 0.05761, 0.052984, 0.386952, 0.139971, 0.325104, 0.156697, 0.157917, 0.156303]"
CC(C)CCN1Cc2cccc(Cl)c2S1(=O)=O,"[-0.37009, 0.133612, -0.366158, -0.185023, -0.011843, -0.30343, -0.062038, 0.105133, -0.142971, -0.041316, -0.15727, 0.171557, -0.090357, -0.214353, 1.13309, -0.576614, -0.569942, 0.106855, 0.098997, 0.103098, 0.044846, 0.102765, 0.101414, 0.103833, 0.077608, 0.08428, 0.05868, 0.088273, 0.09861, 0.104713, 0.123367, 0.115386, 0.135286]"
[O-][N+](=O)c1cc(N(C=O)C)c(OCc2ccccc2)cc1,"[-0.405588, 0.585742, -0.39912, 0.038292, -0.195601, 0.071444, -0.099366, 0.368007, -0.495915, -0.21381, 0.212546, -0.208091, 0.01957, 0.050361, -0.148394, -0.088167, -0.100211, -0.084387, -0.137304, -0.198899, -0.091976, 0.138149, 0.065393, 0.113499, 0.118678, 0.107261, 0.080208, 0.097335, 0.109719, 0.104837, 0.106333, 0.105578, 0.10937, 0.128568, 0.135938]"
CC(C)C(=O)n1cc(CCCC(=O)O)c2ccccc12,"[-0.348975, -0.001431, -0.349113, 0.50897, -0.505061, -0.125269, -0.099858, 0.00932, -0.149963, -0.099183, -0.275823, 0.703107, -0.58071, -0.557402, -0.027234, -0.127934, -0.12107, -0.09848, -0.185827, 0.123928, 0.120623, 0.117455, 0.107463, 0.073375, 0.111082, 0.111258, 0.111657, 0.131064, 0.089759, 0.087903, 0.076357, 0.082757, 0.116379, 0.120057, 0.420097, 0.109785, 0.104398, 0.105447, 0.111088]"
CCc1nc(C2CCCN2CC(=O)Nc2sc(C)c(C)c2C)no1,"[-0.317649, -0.177901, 0.419886, -0.506388, 0.299758, 0.054486, -0.167463, -0.131627, -0.025877, -0.171444, -0.16981, 0.584164, -0.58067, -0.409794, 0.064324, -0.070635, 0.031403, -0.356481, 0.020056, -0.346211, 0.030122, -0.345611, -0.276536, -0.09031, 0.113292, 0.115453, 0.104203, 0.12379, 0.11293, 0.066042, 0.093242, 0.087333, 0.081681, 0.07539, 0.053788, 0.067187, 0.087772, 0.088183, 0.31377, 0.126096, 0.12132, 0.124173, 0.116111, 0.116242, 0.113469, 0.11623, 0.115467, 0.107047]"
CCc1oc2c(NC(=O)N3CCNC(=O)C3)cc(Cl)cc2c1C,"[-0.318543, -0.143104, 0.174822, -0.20906, 0.080237, 0.192804, -0.431035, 0.636346, -0.528882, -0.263781, -0.050685, 0.007434, -0.423677, 0.558618, -0.593651, -0.148841, -0.276922, 0.158655, -0.142944, -0.220675, -0.016057, -0.03864, -0.329131, 0.10535, 0.10672, 0.105929, 0.102756, 0.093239, 0.308322, 0.095583, 0.078317, 0.064841, 0.084706, 0.320367, 0.122692, 0.106081, 0.144242, 0.130456, 0.119198, 0.118704, 0.119208]"
O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN21)NC1CC1,"[-0.545356, 0.53771, -0.165692, -0.077255, -0.450957, 0.377606, -0.224957, 0.561309, -0.530119, 0.204602, -0.179404, -0.056453, -0.114744, -0.080175, -0.085406, 0.318589, -0.455899, 0.005108, -0.024829, -0.159129, -0.424935, 0.1486, -0.26898, -0.268099, 0.125506, 0.122112, 0.136138, 0.113362, 0.11248, 0.113958, 0.084142, 0.086521, 0.087883, 0.087898, 0.314032, 0.092203, 0.121276, 0.120454, 0.120423, 0.120474]"
NCCc1cnnn1Cc1ccc(Cl)cc1Cl,"[-0.680982, 0.084083, -0.204669, 0.113094, -0.1447, -0.229271, -0.178767, 0.074825, -0.079442, 0.011924, -0.096719, -0.159208, 0.168551, -0.11751, -0.21725, 0.120711, -0.073649, 0.259371, 0.285089, 0.069405, 0.01938, 0.106963, 0.095287, 0.144692, 0.117153, 0.108861, 0.120733, 0.131664, 0.150383]"
O=C(C=N[O-])Nc1cccc(Cl)c1I,"[-0.594365, 0.534967, -0.323468, -0.02422, -0.5, -0.438819, 0.256158, -0.179696, -0.07149, -0.196202, 0.137498, -0.138531, -0.12028, -0.055506, 0.095852, 0.247941, 0.135445, 0.110167, 0.124548]"
O=C(O)c1[nH]c2ccc(F)cc2c1N1CCCC1=O,"[-0.540286, 0.629546, -0.548545, -0.049883, -0.298539, 0.169123, -0.157406, -0.215197, 0.280773, -0.170502, -0.260855, -0.04392, 0.064847, -0.158298, -0.013602, -0.124232, -0.260041, 0.530748, -0.556553, 0.425191, 0.33368, 0.132228, 0.139809, 0.141651, 0.06745, 0.073453, 0.082778, 0.085208, 0.119496, 0.121878]"
CC(Nc1nccn(C(C)(C)C)c1=O)C1CCCO1,"[-0.384711, 0.136772, -0.392335, 0.262943, -0.399447, -0.033814, -0.094084, -0.10648, 0.363247, -0.416167, -0.414465, -0.416794, 0.385502, -0.535706, 0.157936, -0.186731, -0.152037, 0.070636, -0.318164, 0.114979, 0.114228, 0.119616, 0.058326, 0.281226, 0.100003, 0.111474, 0.128795, 0.117109, 0.120086, 0.121702, 0.133882, 0.121337, 0.121118, 0.128969, 0.117626, 0.038924, 0.082794, 0.08795, 0.078073, 0.080606, 0.037083, 0.057992]"
Cc1c(S(C)(=O)=O)nc2ccc(Cl)cn2c1=O,"[-0.352299, -0.024901, 0.03496, 1.134415, -0.525691, -0.597205, -0.582352, -0.435586, 0.350694, -0.153079, -0.083277, 0.102748, -0.086331, -0.030714, -0.074471, 0.449969, -0.513657, 0.137443, 0.122514, 0.125318, 0.179431, 0.183553, 0.194763, 0.154069, 0.143336, 0.146347]"
CC(C)(CC1NCCc2ccc3c(c21)CCO3)C(=O)O,"[-0.378144, 0.088458, -0.385301, -0.223093, 0.14721, -0.458578, 0.019062, -0.191809, 0.029488, -0.141262, -0.232725, 0.212771, -0.059414, -0.04313, -0.184714, 0.075388, -0.268702, 0.627764, -0.522575, -0.544354, 0.117462, 0.112213, 0.125621, 0.107511, 0.126659, 0.129555, 0.092266, 0.0848, 0.046458, 0.244745, 0.04657, 0.06553, 0.075815, 0.092252, 0.103128, 0.12715, 0.090726, 0.101698, 0.066494, 0.071618, 0.405387]"
Cc1cc(C(O)Cn2cc(N)cn2)c(C)n1C1CC1,"[-0.383429, 0.168638, -0.341807, -0.154577, 0.232148, -0.567279, -0.128625, 0.190836, -0.257636, 0.196244, -0.669023, -0.162591, -0.333609, 0.127888, -0.383608, -0.081287, 0.095969, -0.24929, -0.245963, 0.112349, 0.118885, 0.132009, 0.133732, 0.04862, 0.372447, 0.087219, 0.108552, 0.140084, 0.312417, 0.321168, 0.12984, 0.124946, 0.129897, 0.113916, 0.070394, 0.119635, 0.127532, 0.123554, 0.119803]"
Fc1ccc(-c2cn3nc(C(F)(F)F)sc3n2)cc1,"[-0.166871, 0.305713, -0.231339, -0.082448, 0.024275, 0.148654, -0.191946, 0.151518, -0.17286, -0.077114, 0.766904, -0.238706, -0.239529, -0.221491, 0.111144, 0.194339, -0.428291, -0.097004, -0.227297, 0.144651, 0.114062, 0.159916, 0.113016, 0.140705]"
O=C(O)Nc1ccc(I)cc1,"[-0.602545, 0.786599, -0.589668, -0.461311, 0.253443, -0.189034, -0.106816, 0.043465, -0.12332, -0.100678, -0.187228, 0.435622, 0.336733, 0.124884, 0.121435, 0.121624, 0.136795]"
O=C1Cc2c(ncc(Br)c2Br)N1,"[-0.530651, 0.606059, -0.30177, -0.044697, 0.351277, -0.389202, 0.070095, -0.010022, -0.093652, 0.058229, -0.051969, -0.439078, 0.157365, 0.156941, 0.110968, 0.350107]"
CC1C(=O)N=c2ccccc2=C1C(=O)N1CCC(C(N)=O)CC1,"[-0.337, -0.090227, 0.566808, -0.521164, -0.51073, 0.311987, -0.18028, -0.02442, -0.103814, -0.105321, -0.033738, 0.011416, 0.44473, -0.540993, -0.151781, -0.027211, -0.161075, -0.100208, 0.611943, -0.711716, -0.590889, -0.165313, -0.016345, 0.119649, 0.11229, 0.132567, 0.134737, 0.127044, 0.112952, 0.116991, 0.112268, 0.069912, 0.069318, 0.088565, 0.102338, 0.073111, 0.345698, 0.352576, 0.085326, 0.092286, 0.097416, 0.080295]"
CCN1CCC12CCN(Cc1cccnc1OC)C2,"[-0.347406, 0.026392, -0.264831, -0.027848, -0.231187, 0.226267, -0.212947, -0.0132, -0.206383, -0.055313, -0.060991, -0.068888, -0.192928, 0.094865, -0.435342, 0.356932, -0.221143, -0.12362, -0.101597, 0.104459, 0.103416, 0.103636, 0.062024, 0.033404, 0.058868, 0.061426, 0.090515, 0.091128, 0.08459, 0.087167, 0.05522, 0.048253, 0.08186, 0.056073, 0.11, 0.116397, 0.083574, 0.104896, 0.097347, 0.096803, 0.055834, 0.072275]"
S(SC)c1c(OCC)c(=O)n(-c2ccccc2)nc1,"[-0.0622, -0.029865, -0.360545, -0.085869, 0.130528, -0.178397, 0.108731, -0.367017, 0.374852, -0.518633, 0.030658, 0.150251, -0.162839, -0.085822, -0.101097, -0.086903, -0.156337, -0.239724, 0.017296, 0.15767, 0.135827, 0.13724, 0.079429, 0.077316, 0.112106, 0.114873, 0.114866, 0.122316, 0.110627, 0.10703, 0.109828, 0.131748, 0.112055]"
CNC(C)C#Cc1ccc2sc3cccc(OC)c3c(=O)c2c1,"[-0.174349, -0.43066, 0.231135, -0.391265, -0.105217, -0.159167, 0.139593, -0.104404, -0.134253, 0.048901, -0.030122, 0.070636, -0.186172, -0.026686, -0.257247, 0.276718, -0.177303, -0.136195, -0.187899, 0.425671, -0.463997, -0.066866, -0.122901, 0.09639, 0.090908, 0.066575, 0.245717, 0.062314, 0.114722, 0.118945, 0.114611, 0.124337, 0.124358, 0.12185, 0.112463, 0.125446, 0.09857, 0.115728, 0.100913, 0.128202]"
CC(C)(CN=C(N)N)c1cccc(Br)c1,"[-0.375702, 0.172168, -0.374715, -0.008629, -0.550762, 0.603377, -0.722785, -0.73108, 0.074138, -0.151939, -0.070483, -0.16215, 0.12496, -0.153355, -0.197771, 0.108266, 0.109816, 0.105468, 0.110383, 0.107556, 0.111333, 0.04939, 0.047633, 0.335934, 0.330594, 0.323577, 0.326336, 0.10645, 0.108475, 0.123598, 0.119919]"
FC(F)(F)c1nn(CC2OCCC2)c(=O)c(OC)c1C(=O)OC,"[-0.237181, 0.751835, -0.237403, -0.249128, -0.019099, -0.211287, 0.062417, -0.124444, 0.176065, -0.318053, 0.071799, -0.155568, -0.187246, 0.369574, -0.500302, 0.17039, -0.1331, -0.129351, -0.190726, 0.587903, -0.501558, -0.240983, -0.128275, 0.105646, 0.111419, 0.055744, 0.04106, 0.062915, 0.083601, 0.079421, 0.091636, 0.089029, 0.111372, 0.109972, 0.103658, 0.107498, 0.114101, 0.106648]"
[S+](O)(c1nc2c([nH]1)cccc2)Cc1c(N)cccc1C,"[0.6701, -0.507901, 0.161088, -0.406813, 0.155173, 0.160682, -0.292024, -0.185788, -0.068491, -0.096975, -0.144615, -0.269524, -0.111462, 0.261157, -0.668643, -0.22006, -0.038707, -0.195301, 0.125897, -0.379455, 0.435783, 0.355221, 0.137663, 0.11856, 0.119386, 0.133339, 0.162228, 0.17055, 0.339867, 0.318273, 0.13206, 0.118946, 0.121349, 0.116658, 0.135328, 0.136454]"
FC(F)(F)c1cccnc1I,"[-0.238569, 0.763666, -0.249158, -0.24916, -0.191459, -0.015509, -0.135258, 0.129461, -0.31845, 0.204716, -0.065089, 0.133103, 0.131674, 0.100032]"
CC(C)N(CC(F)(F)F)C(=O)N1CCCC1C(=O)O,"[-0.40103, 0.233611, -0.392366, -0.229716, -0.236643, 0.765244, -0.23798, -0.251857, -0.258333, 0.571085, -0.5245, -0.269938, -0.004655, -0.137093, -0.152297, -0.006936, 0.648898, -0.558561, -0.559232, 0.107606, 0.112731, 0.123842, 0.0493, 0.123201, 0.116398, 0.108446, 0.11774, 0.138017, 0.055972, 0.074208, 0.084848, 0.088198, 0.093461, 0.097792, 0.090986, 0.419554]"
Clc1ccc(Br)cc1/C=C/C1CCCNC1,"[-0.125502, 0.095629, -0.135694, -0.131902, 0.11117, -0.143971, -0.179702, 0.078737, -0.172082, -0.097452, 0.010592, -0.140665, -0.150564, 0.008356, -0.465831, 0.003021, 0.138546, 0.135439, 0.133452, 0.103986, 0.099781, 0.072875, 0.071872, 0.071637, 0.071295, 0.070425, 0.064728, 0.053806, 0.246237, 0.044382, 0.057398]"
CCC(CC#N)NS(=O)(=O)c1ccnc(Cl)c1,"[-0.327808, -0.126151, 0.196707, -0.223024, 0.340601, -0.477212, -0.592387, 1.166515, -0.565131, -0.576758, -0.038232, -0.134958, 0.132116, -0.338271, 0.308749, -0.109438, -0.180941, 0.11204, 0.110796, 0.108415, 0.085347, 0.084084, 0.048083, 0.142725, 0.143503, 0.300221, 0.143684, 0.105729, 0.160997]"
Cc1cn(S(=O)(=O)c2ccccc2C(=O)O)c(=O)[nH]c1=O,"[-0.346705, -0.064799, 0.034315, -0.325722, 1.14325, -0.532716, -0.516169, -0.109334, -0.063157, -0.067766, -0.046065, -0.08355, -0.027375, 0.650192, -0.5322, -0.546134, 0.664204, -0.572556, -0.470404, 0.542625, -0.534586, 0.12553, 0.125399, 0.126554, 0.138478, 0.122664, 0.123737, 0.117777, 0.128917, 0.44202, 0.353575]"
COC(=O)C1Cn2c(cc3c(Br)cc(F)cc23)C1=O,"[-0.127944, -0.252945, 0.601628, -0.519239, -0.2511, -0.018965, -0.039244, 0.011575, -0.203525, -0.050471, 0.115265, -0.095968, -0.294036, 0.334272, -0.155353, -0.329384, 0.172512, 0.41259, -0.442513, 0.106177, 0.114291, 0.109746, 0.140432, 0.100325, 0.097532, 0.145901, 0.158697, 0.159744]"
Oc1cccc(C2C3N=c4ccccc4=C3CCN2Cc2ccoc2)c1,"[-0.50401, 0.33829, -0.238424, -0.067575, -0.188752, 0.085668, 0.050257, 0.058293, -0.475043, 0.245927, -0.176414, -0.060517, -0.116877, -0.10115, -0.065546, 0.07625, -0.184423, -0.02737, -0.206285, -0.045611, 0.006297, -0.248424, 0.016474, -0.134637, -0.054939, -0.302235, 0.398072, 0.131381, 0.105604, 0.098009, 0.064808, 0.102076, 0.120735, 0.108326, 0.106975, 0.104279, 0.098286, 0.102554, 0.074835, 0.048741, 0.084003, 0.059086, 0.144411, 0.115136, 0.126029, 0.127429]"
CN(C)CC(C)(C)OC(=O)C(O)(c1ccccc1)c1ccccc1,"[-0.226622, -0.109117, -0.229028, -0.13966, 0.385748, -0.432331, -0.418235, -0.329529, 0.539001, -0.494567, 0.147698, -0.534902, 0.043321, -0.127596, -0.09651, -0.10678, -0.102199, -0.127397, 0.020475, -0.138268, -0.0849, -0.107967, -0.090715, -0.124581, 0.075836, 0.101135, 0.094957, 0.075402, 0.098073, 0.097035, 0.083616, 0.079258, 0.129669, 0.129247, 0.127783, 0.125278, 0.122739, 0.119741, 0.379054, 0.10106, 0.103563, 0.100934, 0.101617, 0.114315, 0.104776, 0.102545, 0.103646, 0.105148, 0.108235]"
Clc1nc2n(c1[C@H]1OC[C@@H](O)[C@H]1O)cc(Cl)cc2,"[-0.038532, 0.168994, -0.492441, 0.293163, 0.034602, -0.059328, 0.104696, -0.29993, 0.005052, 0.169823, -0.560441, 0.138061, -0.536732, -0.075772, 0.097196, -0.108347, -0.132456, -0.157326, 0.065812, 0.070437, 0.063819, 0.036541, 0.366089, 0.06716, 0.355826, 0.136707, 0.135518, 0.15181]"
Cc1ccc(-c2noc3c(Cl)nc(C)nc23)cc1,"[-0.38358, 0.175579, -0.157365, -0.109804, 0.034667, 0.107588, -0.198458, -0.046514, 0.042854, 0.259169, -0.062301, -0.420935, 0.476098, -0.43686, -0.387538, 0.135129, -0.108115, -0.160426, 0.124491, 0.120716, 0.122353, 0.116177, 0.1088, 0.141939, 0.149091, 0.144639, 0.099537, 0.113069]"
CCC1OC(=O)c2cc(Br)cc(OC)c21,"[-0.331021, -0.128675, 0.190824, -0.319265, 0.575138, -0.515127, -0.068822, -0.157216, 0.138357, -0.115973, -0.263716, 0.249748, -0.179127, -0.1343, -0.094584, 0.104979, 0.102354, 0.098933, 0.084537, 0.092448, 0.074876, 0.137625, 0.137139, 0.114911, 0.102887, 0.103071]"
NC1CCCN(Cc2ccccc2)C1C(F)(F)F,"[-0.728282, 0.192316, -0.168021, -0.149372, -0.030107, -0.197109, -0.071934, 0.085457, -0.136771, -0.095514, -0.111604, -0.094665, -0.157383, -0.156179, 0.727583, -0.252369, -0.243905, -0.266308, 0.298765, 0.29137, 0.057499, 0.077529, 0.081439, 0.078844, 0.068797, 0.063127, 0.069753, 0.058987, 0.084968, 0.106822, 0.103802, 0.10222, 0.101853, 0.104866, 0.103524]"
Cc1ccsc1-c1nc2c3ccccc3ncn2n1,"[-0.360097, 0.15562, -0.186092, -0.168519, 0.082108, -0.140686, 0.328259, -0.449961, 0.260033, -0.057702, -0.098243, -0.091878, -0.071771, -0.155688, 0.205074, -0.394614, 0.183684, 0.096208, -0.377631, 0.121683, 0.12065, 0.119848, 0.134052, 0.154317, 0.118363, 0.113528, 0.11216, 0.125622, 0.121676]"
Cc1c(C(CN)N(C)C)c2cccc(F)c2n1C,"[-0.386275, 0.145597, -0.147337, 0.088969, 0.017693, -0.689099, -0.152797, -0.233019, -0.226806, 0.001388, -0.151164, -0.100819, -0.260492, 0.218005, -0.156727, -0.027163, -0.005923, -0.219417, 0.132905, 0.128023, 0.128052, 0.03474, 0.041727, 0.060833, 0.261211, 0.283603, 0.096338, 0.074637, 0.099616, 0.074678, 0.090468, 0.097975, 0.1004, 0.105213, 0.133664, 0.109116, 0.110473, 0.121716]"
Oc1cc([C@@H](C=C)C[C@H](O)c2ccc(O)cc2)ccc1,"[-0.516121, 0.337032, -0.285195, 0.107938, -0.009615, -0.043321, -0.342443, -0.208003, 0.21899, -0.564453, -0.018278, -0.118387, -0.225194, 0.323712, -0.517758, -0.258918, -0.103782, -0.197979, -0.061663, -0.278992, 0.406898, 0.134475, 0.074071, 0.090266, 0.134468, 0.128896, 0.085518, 0.096154, 0.025005, 0.372178, 0.107372, 0.130628, 0.406925, 0.125778, 0.107743, 0.106043, 0.104599, 0.125412]"
Cc1scc(CN)c1-c1ccc2c(c1)OCCO2,"[-0.350945, 0.047445, 0.012594, -0.257985, 0.035773, 0.051062, -0.678556, -0.077442, 0.08921, -0.155081, -0.193461, 0.136077, 0.143077, -0.242126, -0.24127, 0.012938, 0.016506, -0.243903, 0.120344, 0.127731, 0.122782, 0.153037, 0.036808, 0.068243, 0.269583, 0.27732, 0.110194, 0.129945, 0.136415, 0.095654, 0.076481, 0.076866, 0.094686]"
CC1CC(NC(=O)c2c(F)cccc2I)C1,"[-0.359978, 0.099549, -0.239741, 0.185342, -0.435938, 0.54124, -0.561964, -0.189258, 0.292202, -0.139124, -0.225371, -0.035282, -0.149055, 0.058153, -0.047536, -0.251942, 0.103185, 0.102735, 0.100617, 0.045526, 0.087595, 0.095478, 0.055174, 0.307826, 0.148062, 0.116987, 0.122354, 0.090391, 0.082773]"
Cc1c(C(N)CO)cc(Cl)c(N2CCOCC2)c1Cl,"[-0.367361, 0.058614, 0.021333, 0.144895, -0.701514, 0.052296, -0.549764, -0.206324, 0.094874, -0.119951, 0.049662, -0.188546, -0.078607, 0.046766, -0.295559, 0.045702, -0.076305, 0.028291, -0.073652, 0.122035, 0.120771, 0.12436, 0.05931, 0.281574, 0.289897, 0.052252, 0.048486, 0.373835, 0.120477, 0.050372, 0.088736, 0.049111, 0.072069, 0.048735, 0.07339, 0.050752, 0.08899]"
COc1cc(O)c(CNC(C)(C)CO)c(OC)c1,"[-0.130906, -0.208925, 0.302404, -0.374578, 0.315428, -0.477128, -0.207797, -0.00271, -0.469007, 0.309813, -0.404112, -0.393831, 0.027126, -0.523588, 0.268488, -0.248735, -0.121144, -0.398628, 0.108875, 0.09852, 0.096032, 0.152745, 0.372586, 0.037316, 0.083086, 0.235515, 0.116959, 0.114342, 0.11176, 0.110096, 0.121081, 0.116691, 0.043331, 0.045479, 0.367802, 0.081947, 0.085829, 0.099427, 0.138412]"
S=C1O/C(=C\c2ncc(O)cc2)C(=O)N1c1ccc(OC)cc1,"[-0.395477, 0.382378, -0.186821, 0.093527, -0.181951, 0.220434, -0.328974, -0.057347, 0.293785, -0.487063, -0.165891, -0.129029, 0.448246, -0.455155, -0.203779, 0.152295, -0.130775, -0.229757, 0.269325, -0.211597, -0.132792, -0.199517, -0.136544, 0.146045, 0.110249, 0.416127, 0.14231, 0.124244, 0.129783, 0.127946, 0.111604, 0.098192, 0.097977, 0.134897, 0.133105]"
Cc1ccc(Cl)c(Oc2c(C#N)c(=O)n(C)c(=O)n2C)c1,"[-0.378151, 0.186813, -0.160105, -0.122083, 0.019825, -0.063241, 0.192902, -0.207856, 0.383004, -0.316902, 0.331916, -0.453923, 0.512688, -0.509015, -0.184406, -0.202979, 0.586657, -0.532524, -0.178171, -0.202393, -0.244231, 0.123256, 0.123014, 0.126175, 0.122094, 0.132501, 0.126551, 0.128718, 0.120887, 0.117583, 0.132803, 0.141837, 0.146758]"
CNC(C)c1ccc(-c2cnn(-c3ccccc3)c2)o1,"[-0.181559, -0.410628, 0.127641, -0.377435, 0.160832, -0.246987, -0.246387, 0.187027, -0.08076, -0.029296, -0.297394, 0.144665, 0.15001, -0.18739, -0.073644, -0.113388, -0.074628, -0.170345, -0.116302, -0.188697, 0.071047, 0.094431, 0.093567, 0.240051, 0.071636, 0.111283, 0.113058, 0.115409, 0.142129, 0.145799, 0.129598, 0.121484, 0.104989, 0.102702, 0.110728, 0.118778, 0.137977]"
COc1cc(OC)c(C(=O)O)c(CC(=O)O)c1Cl,"[-0.126061, -0.187054, 0.250383, -0.371553, 0.289303, -0.187538, -0.129226, -0.252933, 0.683476, -0.558477, -0.544371, 0.104398, -0.325151, 0.704951, -0.557653, -0.554366, -0.044428, -0.09, 0.103168, 0.104191, 0.116696, 0.130723, 0.114686, 0.100909, 0.102102, 0.417656, 0.138636, 0.145926, 0.421608]"
CC(C)CN1C(=O)C2(CCCC2)NC12CCOCC2,"[-0.369892, 0.107674, -0.373479, -0.03686, -0.251609, 0.444122, -0.530065, 0.170865, -0.186797, -0.120014, -0.114182, -0.178984, -0.535505, 0.355856, -0.276967, 0.085919, -0.314568, 0.082321, -0.2774, 0.107529, 0.097148, 0.108851, 0.048096, 0.102855, 0.109227, 0.101593, 0.084529, 0.070475, 0.084784, 0.089772, 0.068352, 0.069303, 0.063147, 0.066612, 0.075367, 0.081553, 0.257553, 0.112857, 0.090447, 0.042693, 0.063454, 0.065405, 0.035531, 0.107621, 0.11481]"
O=C1C(O)=C[C@]2(C)C(=C1CO)C=C1C(=O)C[C@H](C(C)C)[C@@]1(C)CC2,"[-0.454818, 0.359415, 0.181919, -0.471565, -0.29404, 0.171235, -0.376327, 0.073784, -0.139432, 0.107271, -0.540637, -0.085509, -0.089715, 0.468046, -0.484689, -0.29875, -0.045723, 0.104, -0.365589, -0.3672, 0.130886, -0.381374, -0.17899, -0.16528, 0.396883, 0.133302, 0.122128, 0.120613, 0.111746, 0.056194, 0.069639, 0.378537, 0.115, 0.12024, 0.124014, 0.05574, 0.039167, 0.106141, 0.10592, 0.099946, 0.100602, 0.1065, 0.103996, 0.117092, 0.117348, 0.108212, 0.079876, 0.083976, 0.082423, 0.08785]"
COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2N,"[-0.128077, -0.215647, 0.278523, -0.261235, -0.093944, -0.147133, 0.264178, -0.367462, -0.289272, 0.361266, -0.416996, -0.426044, -0.15303, 0.097637, -0.144469, -0.097293, -0.109336, -0.096451, -0.149079, 0.176552, -0.696989, 0.095951, 0.096077, 0.107771, 0.124268, 0.106485, 0.136676, 0.121366, 0.12543, 0.118854, 0.131073, 0.125052, 0.120126, 0.085215, 0.102897, 0.102499, 0.099422, 0.101475, 0.104057, 0.046899, 0.282321, 0.280387]"
BrC1C(=O)c2c(C)nn(-c3ncccc3)c2CC1,"[-0.191746, -0.028646, 0.452455, -0.464403, -0.27442, 0.284284, -0.390591, -0.359343, 0.060399, 0.306165, -0.366336, 0.100397, -0.165814, -0.015796, -0.20633, 0.182017, -0.191809, -0.148156, 0.119224, 0.1368, 0.133782, 0.137736, 0.093041, 0.12332, 0.117509, 0.132322, 0.113541, 0.113394, 0.095507, 0.101497]"
NCCc1ocnc1-c1ccc(C2CCCCC2)cc1,"[-0.69947, 0.080147, -0.242374, 0.160321, -0.191068, 0.206867, -0.415318, 0.037482, 0.052727, -0.118138, -0.153945, 0.077157, -0.005369, -0.150046, -0.119356, -0.126112, -0.117008, -0.153564, -0.145406, -0.135347, 0.292642, 0.284122, 0.056573, 0.065715, 0.101462, 0.109595, 0.118218, 0.1057, 0.106254, 0.05655, 0.06598, 0.068322, 0.06443, 0.065989, 0.064261, 0.06394, 0.062542, 0.061787, 0.069351, 0.072145, 0.104542, 0.097699]"
NC(=O)C1=C(Nc2ccccc2)c2ccccc2S1(=O)=O,"[-0.699341, 0.641464, -0.587558, -0.467646, 0.279023, -0.318934, 0.214768, -0.176843, -0.082718, -0.100176, -0.081847, -0.176942, 0.006306, -0.092702, -0.08001, -0.070257, -0.076604, -0.108096, 1.086721, -0.585008, -0.579971, 0.340478, 0.353732, 0.305494, 0.129147, 0.11104, 0.10896, 0.111998, 0.130292, 0.102164, 0.11788, 0.114454, 0.130734]"
O=C1NC(=O)c2c3c([nH]c4c3cccc4)c3c(nccc3)c21,"[-0.49242, 0.571715, -0.518237, 0.561225, -0.488599, -0.059722, -0.041326, 0.160954, -0.328658, 0.185269, -0.027678, -0.111219, -0.128483, -0.077361, -0.207374, -0.055435, 0.211052, -0.344202, 0.120124, -0.145151, -0.068163, -0.178445, 0.352071, 0.326922, 0.116406, 0.108351, 0.104048, 0.128753, 0.088185, 0.121974, 0.115424]"
Cc1ccc2c(c1)C(=O)C1CCCC1CS2(=O)=O,"[-0.38345, 0.197635, -0.153355, -0.06582, -0.14109, -0.01456, -0.174026, 0.429439, -0.438876, -0.126829, -0.138501, -0.114097, -0.1501, 0.044608, -0.352684, 1.090372, -0.588912, -0.601633, 0.127594, 0.12703, 0.125697, 0.12237, 0.12473, 0.127154, 0.087059, 0.080387, 0.07859, 0.068055, 0.070622, 0.076894, 0.082879, 0.078051, 0.145013, 0.159754]"
CC1(C)OC(C)(C(O)C2CCCCC2)CCC1C(=O)O,"[-0.423614, 0.380518, -0.433871, -0.336129, 0.288828, -0.427382, 0.139596, -0.566705, -0.022792, -0.162056, -0.112198, -0.121429, -0.118369, -0.158067, -0.2198, -0.121502, -0.211651, 0.68646, -0.562391, -0.551082, 0.121707, 0.125089, 0.114134, 0.124842, 0.126259, 0.123496, 0.121782, 0.109134, 0.121594, 0.051437, 0.36034, 0.053175, 0.068715, 0.059354, 0.060508, 0.062892, 0.062427, 0.059362, 0.061203, 0.058683, 0.077596, 0.063877, 0.10137, 0.080183, 0.080294, 0.085391, 0.101652, 0.417143]"
COc1c(Cl)cc(Cl)cc1S(=O)(=O)O,"[-0.13736, -0.22606, 0.194795, 0.073355, -0.064847, -0.178683, 0.165228, -0.104745, -0.135963, -0.167847, 1.291143, -0.572149, -0.579603, -0.637218, 0.117867, 0.090207, 0.104684, 0.152842, 0.146584, 0.46777]"
CC(C)(C)OC(=O)N1CCCC(c2c(O)cccc2F)C1,"[-0.423804, 0.455994, -0.438008, -0.436971, -0.364201, 0.677147, -0.598809, -0.244756, -0.01735, -0.143455, -0.162536, 0.013913, -0.16595, 0.298736, -0.484583, -0.282258, -0.042384, -0.277082, 0.269116, -0.152762, -0.050635, 0.120041, 0.121048, 0.121064, 0.123769, 0.128301, 0.122367, 0.120618, 0.127057, 0.12303, 0.082174, 0.060645, 0.077886, 0.080158, 0.076031, 0.079252, 0.075219, 0.401853, 0.124892, 0.111511, 0.135736, 0.088738, 0.069247]"
[O-][N+](=O)c1c(NN=Cc2c(O)cccc2)nccc1,"[-0.419531, 0.59138, -0.405412, -0.094097, 0.33309, -0.210208, -0.157872, 0.041609, -0.065715, 0.293506, -0.494841, -0.259658, -0.051161, -0.139034, -0.097287, -0.387587, 0.154607, -0.18401, -0.047287, 0.284569, 0.100923, 0.404563, 0.129748, 0.103987, 0.109256, 0.10748, 0.097198, 0.130787, 0.131]"
C=C(CN[C@@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O,"[-0.417603, 0.140581, -0.03573, -0.432731, 0.096649, -0.00751, -0.185548, 0.039598, -0.190539, 0.042185, -0.191938, -0.187695, -0.022899, -0.180399, -0.061946, -0.140795, -0.159281, 0.045215, -0.368983, 0.145422, -0.564172, 0.165816, -0.544004, 0.134231, 0.131436, 0.072411, 0.039936, 0.218245, 0.044671, 0.051261, 0.072756, 0.07075, 0.042711, 0.068162, 0.067732, 0.042235, 0.068303, 0.0696, 0.068551, 0.068129, 0.051305, 0.071504, 0.065835, 0.062735, 0.093148, 0.081737, 0.099581, 0.11311, 0.109572, 0.111931, 0.056768, 0.367756, 0.028066, 0.372138]"
s1c(SC(C(=O)OC)C2CCCCC2)cnc1NC(=O)C,"[-0.002512, -0.099484, -0.039931, -0.166682, 0.576356, -0.528805, -0.226812, -0.129766, 0.022991, -0.155478, -0.121925, -0.116221, -0.114776, -0.159607, 0.044031, -0.418764, 0.329138, -0.421515, 0.657545, -0.555278, -0.486478, 0.121563, 0.10626, 0.111912, 0.104668, 0.061767, 0.07448, 0.069238, 0.070337, 0.055664, 0.059776, 0.061295, 0.063211, 0.065882, 0.074401, 0.066494, 0.130081, 0.335771, 0.157387, 0.164544, 0.159243]"
S(c1ccccc1)CC12NC(=O)OC(C1C#CC)CCC2,"[-0.114318, 0.071504, -0.140528, -0.085231, -0.10755, -0.085096, -0.144818, -0.229201, 0.278462, -0.525783, 0.727893, -0.628888, -0.351522, 0.214182, -0.065051, -0.158478, -0.035142, -0.284026, -0.199919, -0.107293, -0.217031, 0.112624, 0.109183, 0.106394, 0.108278, 0.119414, 0.11348, 0.108177, 0.319909, 0.063133, 0.108095, 0.132549, 0.133243, 0.132589, 0.099296, 0.091765, 0.067999, 0.08094, 0.095008, 0.085756]"
CN1c2cc(F)ccc2NC(=O)C2CNCCC12,"[-0.218451, -0.193334, 0.120795, -0.31141, 0.306739, -0.166596, -0.243215, -0.144841, 0.125311, -0.443878, 0.557127, -0.560103, -0.183943, 0.008821, -0.442907, 0.022624, -0.215315, 0.131186, 0.088968, 0.113775, 0.105148, 0.146492, 0.140073, 0.128085, 0.324159, 0.09016, 0.071724, 0.074507, 0.236687, 0.064256, 0.058685, 0.087723, 0.087177, 0.03377]"
Cc1nn2c(=O)c(CC(F)(F)F)c(C)[nH]c2c1CN(C)C,"[-0.376304, 0.240774, -0.360586, -0.005403, 0.462422, -0.507399, -0.20156, -0.345457, 0.795027, -0.262138, -0.247444, -0.266414, 0.300019, -0.40781, -0.324367, 0.216799, -0.204413, -0.021238, -0.132711, -0.233353, -0.227424, 0.137879, 0.128332, 0.126807, 0.142521, 0.157058, 0.147761, 0.140362, 0.146009, 0.312998, 0.081801, 0.045837, 0.102313, 0.099109, 0.072684, 0.067484, 0.104807, 0.095219]"
CNCC(C)(O)c1c(OC)cc(C)c(Cl)c1C,"[-0.177591, -0.376972, -0.095018, 0.367693, -0.405389, -0.593599, -0.165359, 0.2201, -0.202652, -0.129931, -0.297614, 0.127741, -0.363284, -0.000472, -0.121005, 0.093923, -0.367963, 0.091145, 0.090993, 0.06368, 0.232623, 0.070146, 0.052126, 0.12734, 0.121191, 0.112842, 0.357569, 0.10344, 0.112606, 0.10095, 0.125704, 0.118742, 0.11804, 0.12355, 0.116906, 0.123685, 0.124115]"
CN1C(=N)[C@H](c2cccc(F)c2)N=C1c1ccccc1,"[-0.200284, -0.13978, 0.383138, -0.70934, 0.023577, 0.108066, -0.160943, -0.054807, -0.245314, 0.313322, -0.167861, -0.296204, -0.486623, 0.317118, 0.012753, -0.122559, -0.090443, -0.092804, -0.0906, -0.11721, 0.111598, 0.103227, 0.115888, 0.314205, 0.108256, 0.108126, 0.111319, 0.140393, 0.143206, 0.11461, 0.109644, 0.108233, 0.110241, 0.117851]"
Clc1ccc(-c2[n+]([O-])ccc(C(=O)c3ccccc3)c2N)cc1,"[-0.140109, 0.162279, -0.153315, -0.107387, 0.04836, -0.061773, 0.366947, -0.492682, -0.129876, -0.098523, -0.176686, 0.408593, -0.479263, -0.017817, -0.12146, -0.091104, -0.097576, -0.092941, -0.114914, 0.265933, -0.590198, -0.10361, -0.150697, 0.130759, 0.119841, 0.135345, 0.124834, 0.110429, 0.10813, 0.107666, 0.107758, 0.11414, 0.320437, 0.332605, 0.125045, 0.130827]"
CC(O)(Cn1ncc2ccccc12)c1ccccc1,"[-0.437792, 0.34026, -0.580206, -0.127392, 0.103176, -0.286838, -0.063839, -0.024232, -0.113598, -0.130973, -0.083667, -0.178012, 0.092457, 0.007089, -0.13873, -0.092934, -0.111885, -0.093053, -0.138463, 0.117297, 0.132197, 0.128771, 0.386763, 0.122251, 0.094567, 0.126662, 0.115046, 0.10457, 0.106227, 0.112561, 0.104877, 0.103415, 0.10271, 0.103337, 0.097381]"
NC(=O)c1sccc1Cc1cccc(Cl)c1,"[-0.6879, 0.633661, -0.576726, -0.200737, 0.090485, -0.179695, -0.169502, 0.091916, -0.199956, 0.138051, -0.166997, -0.066777, -0.175709, 0.168808, -0.1475, -0.226787, 0.352716, 0.346026, 0.155199, 0.134629, 0.11004, 0.106198, 0.103844, 0.111156, 0.127101, 0.128455]"
O1O[C@@H](C2CCCCC2)[C@@H]2O[C@@H]2[C@H]1c1ccccc1,"[-0.174643, -0.15312, 0.089004, -0.019768, -0.157725, -0.122521, -0.126031, -0.1192, -0.153927, 0.045721, -0.311993, 0.043396, 0.08797, 0.0382, -0.152156, -0.094525, -0.108155, -0.091118, -0.137643, 0.062305, 0.064204, 0.075699, 0.075474, 0.067257, 0.067096, 0.067326, 0.062981, 0.066578, 0.066971, 0.076406, 0.06959, 0.08556, 0.09018, 0.093327, 0.108956, 0.104049, 0.102774, 0.104569, 0.106931]"
CC(NC1(CNS(C)(=O)=O)CCOCC1)c1ccccc1,"[-0.383185, 0.167291, -0.490899, 0.248109, -0.053233, -0.537714, 1.268968, -0.531468, -0.605506, -0.621675, -0.240763, 0.086296, -0.320285, 0.076796, -0.243119, 0.056283, -0.158607, -0.096863, -0.117531, -0.097039, -0.132118, 0.11787, 0.11902, 0.112985, 0.035966, 0.252363, 0.066382, 0.083978, 0.297438, 0.190931, 0.185849, 0.183328, 0.09742, 0.094874, 0.043214, 0.05707, 0.065023, 0.035022, 0.096007, 0.091389, 0.103278, 0.099623, 0.100611, 0.101004, 0.095615]"
O=C1CC(c2ccc(F)cc2F)C(C(=O)O)CN1,"[-0.655803, 0.587978, -0.292001, 0.012435, -0.081863, -0.077831, -0.251297, 0.326887, -0.164118, -0.363003, 0.278429, -0.149297, -0.176195, 0.676928, -0.584163, -0.5361, 0.01778, -0.40571, 0.130621, 0.134007, 0.077221, 0.120174, 0.150946, 0.180904, 0.108778, 0.438389, 0.093525, 0.074579, 0.327802]"
CN1[C@H]2CC[C@@H]1C[C@H](C(O)(c1ccccc1)c1ccccc1)C2,"[-0.230559, -0.225395, 0.133035, -0.187162, -0.184239, 0.129916, -0.195751, -0.047244, 0.240205, -0.563227, 0.03409, -0.114401, -0.102992, -0.111478, -0.098435, -0.125367, 0.009423, -0.141587, -0.09765, -0.109171, -0.094782, -0.127137, -0.203045, 0.094764, 0.095202, 0.077856, 0.049061, 0.066986, 0.078624, 0.066725, 0.077451, 0.049497, 0.073191, 0.07348, 0.048074, 0.381638, 0.107769, 0.101094, 0.100767, 0.100752, 0.101543, 0.108762, 0.10128, 0.101192, 0.102921, 0.107769, 0.07378, 0.072774]"
CN(C)c1cnccc1NC(=O)c1ccc(OCC(F)(F)F)nn1,"[-0.217202, -0.126175, -0.227175, 0.043991, 0.017237, -0.347184, 0.094336, -0.224388, 0.188597, -0.400983, 0.52864, -0.529228, 0.048152, -0.07492, -0.172557, 0.377878, -0.207345, -0.158818, 0.755055, -0.241937, -0.241776, -0.244396, -0.266172, -0.15313, 0.105592, 0.098659, 0.08911, 0.105161, 0.086998, 0.107931, 0.094737, 0.087121, 0.122014, 0.308578, 0.145219, 0.157046, 0.136743, 0.134592]"
CCNc1nc(NCOC)nc(Oc2ccc(=O)n(C)n2)n1,"[-0.36175, 0.093906, -0.399162, 0.588554, -0.643912, 0.58783, -0.436977, 0.189939, -0.282898, -0.127514, -0.611245, 0.623668, -0.278016, 0.337241, -0.138801, -0.184855, 0.43992, -0.566538, 0.124854, -0.248263, -0.297539, -0.611635, 0.120835, 0.113002, 0.111743, 0.065399, 0.057118, 0.317789, 0.321599, 0.065919, 0.068693, 0.10086, 0.083342, 0.085905, 0.152783, 0.153306, 0.125258, 0.123633, 0.136009]"
Fc1c2c(cc(N3C(=O)O[C@@H](CNC(=O)C)C3)c1)CCCCC2=O,"[-0.140187, 0.32209, -0.243596, 0.143911, -0.29414, 0.261824, -0.215146, 0.670248, -0.538122, -0.328513, 0.174448, -0.047939, -0.432336, 0.628264, -0.600684, -0.47847, -0.083536, -0.342839, -0.165858, -0.125122, -0.110477, -0.254179, 0.485055, -0.48101, 0.114967, 0.070779, 0.087348, 0.100298, 0.306473, 0.145662, 0.15003, 0.15362, 0.100813, 0.096983, 0.163188, 0.092655, 0.092893, 0.078589, 0.077094, 0.075981, 0.078927, 0.111724, 0.098291]"
Brc1c2c(ccc1)Oc1c(cccc1)S2(=O)=O,"[-0.072863, 0.131001, -0.251381, 0.277524, -0.19947, -0.026534, -0.155506, -0.201611, 0.260989, -0.204461, -0.058699, -0.112465, -0.048352, -0.192114, 1.087429, -0.567757, -0.56841, 0.146487, 0.119198, 0.130922, 0.130492, 0.119174, 0.11548, 0.140928]"
NCCC(O)c1nnc(-c2cnc(Cl)cn2)o1,"[-0.716358, 0.079745, -0.23044, 0.174859, -0.571908, 0.338733, -0.293915, -0.29318, 0.313382, 0.101755, 0.079632, -0.316715, 0.263853, -0.093228, 0.01386, -0.260553, -0.203783, 0.29456, 0.29295, 0.035144, 0.063566, 0.100895, 0.099098, 0.071373, 0.398757, 0.123681, 0.134238]"
Cc1nn(-c2cccc(Br)c2)c(C)c1N,"[-0.367514, 0.148579, -0.38728, 0.069952, 0.185832, -0.172395, -0.056446, -0.163613, 0.131648, -0.135437, -0.227566, 0.048211, -0.364635, 0.052532, -0.645134, 0.132609, 0.123453, 0.120562, 0.123159, 0.118605, 0.124845, 0.134926, 0.128979, 0.128119, 0.122246, 0.314327, 0.311437]"
O[C@@H](C=NNc1nc(N2CCCCC2)nc(N2CCCCC2)n1)CO,"[-0.58179, 0.17057, -0.040016, -0.148786, -0.259291, 0.551198, -0.635473, 0.522932, -0.166164, -0.014309, -0.143742, -0.117928, -0.151015, -0.007197, -0.606382, 0.519142, -0.160381, -0.00572, -0.148059, -0.120369, -0.141598, -0.014496, -0.598274, 0.059188, -0.54391, 0.393502, 0.052476, 0.096273, 0.293328, 0.061243, 0.081886, 0.076205, 0.078434, 0.065506, 0.064506, 0.08566, 0.075908, 0.061615, 0.069489, 0.06297, 0.068012, 0.074034, 0.084377, 0.066252, 0.064935, 0.07583, 0.079287, 0.061393, 0.083027, 0.056788, 0.079228, 0.369706]"
O=C1N=C(N=[N+]=[N-])NNC12c1c(cccc1)-c1c2cccc1,"[-0.476471, 0.554183, -0.587089, 0.512347, -0.340499, 0.43546, -0.149991, -0.294628, -0.285092, 0.04221, -0.01711, 0.030985, -0.131119, -0.097068, -0.099015, -0.123384, 0.021659, 0.001545, -0.11726, -0.09644, -0.097647, -0.128522, 0.30849, 0.264559, 0.111601, 0.107566, 0.106941, 0.108314, 0.111489, 0.106533, 0.107602, 0.109848]"
C=CCN1[C@@H](C)C[C@@]2(C)C[C@@H]1Cc1ccc(O)cc12,"[-0.355523, -0.039573, -0.036151, -0.273922, 0.177506, -0.393063, -0.226093, 0.171105, -0.38016, -0.232608, 0.137676, -0.22251, 0.030235, -0.13066, -0.243785, 0.323728, -0.509219, -0.312054, 0.034017, 0.1314, 0.136536, 0.092344, 0.082725, 0.054847, 0.039047, 0.104672, 0.10616, 0.102438, 0.09299, 0.078693, 0.110793, 0.109613, 0.105209, 0.086798, 0.092102, 0.033321, 0.086155, 0.086958, 0.10558, 0.126975, 0.39408, 0.12162]"
Cn1ncc(N2CCC(CNC(=O)Cn3nnnc3N)C2)cc1=O,"[-0.246719, 0.09631, -0.211431, -0.097626, 0.19963, -0.094142, -0.019216, -0.17268, 0.001088, 0.002343, -0.402003, 0.537251, -0.557895, -0.173704, 0.017791, -0.191023, -0.063527, -0.406326, 0.448855, -0.665547, -0.056673, -0.402468, 0.46351, -0.588519, 0.126785, 0.119238, 0.11686, 0.103058, 0.064314, 0.07218, 0.090121, 0.088295, 0.064591, 0.078023, 0.08588, 0.289449, 0.134211, 0.138475, 0.361192, 0.354749, 0.072803, 0.078132, 0.144365]"
COC(=O)CC(N)C(=O)c1c(C)c(C)cc(C)c1C,"[-0.120885, -0.265957, 0.627671, -0.550584, -0.347307, 0.111327, -0.69361, 0.420763, -0.432935, -0.14082, 0.067469, -0.365617, 0.099488, -0.364864, -0.229884, 0.099195, -0.360293, 0.061299, -0.365255, 0.107328, 0.099816, 0.105211, 0.121137, 0.136937, 0.085708, 0.285898, 0.293918, 0.12128, 0.120161, 0.11859, 0.117214, 0.116169, 0.115068, 0.105522, 0.113136, 0.117852, 0.112876, 0.115503, 0.115356, 0.126118]"
Clc1cc(C2(C)NC(=O)NC2=O)c(OC)cc1,"[-0.141038, 0.137198, -0.183949, -0.052204, 0.187303, -0.399528, -0.513175, 0.699594, -0.593523, -0.51253, 0.533028, -0.496078, 0.214445, -0.191367, -0.1335, -0.212502, -0.132505, 0.129058, 0.131495, 0.130422, 0.132015, 0.322826, 0.368904, 0.101714, 0.113431, 0.102113, 0.12833, 0.130022]"
CC(=O)Nc1cc2[nH]cnc2c(Br)n1,"[-0.475677, 0.652901, -0.578376, -0.440723, 0.406416, -0.351629, 0.212416, -0.308234, 0.197691, -0.412596, 0.027656, 0.226112, -0.102503, -0.442739, 0.153944, 0.15456, 0.157947, 0.322514, 0.142686, 0.339582, 0.118053]"
NCC(=O)N1CCc2cc(Br)cc(N)c21,"[-0.668345, -0.070609, 0.464542, -0.544316, -0.155284, -0.018814, -0.169513, 0.0681, -0.252498, 0.132931, -0.150757, -0.283213, 0.254928, -0.649662, 0.008703, 0.289001, 0.29261, 0.094823, 0.093141, 0.082739, 0.075734, 0.100598, 0.105205, 0.131016, 0.138516, 0.316137, 0.31429]"
Brc1c(C(=NOC(=O)c2ccc(Cl)cc2)N)n[nH]c1,"[-0.04427, -0.039817, 0.039605, 0.377506, -0.31229, -0.176947, 0.552628, -0.495989, -0.075187, -0.065712, -0.158108, 0.167599, -0.135324, -0.156534, -0.069857, -0.643036, -0.272517, -0.070888, -0.062966, 0.118843, 0.130638, 0.131892, 0.124709, 0.332135, 0.340952, 0.315965, 0.146969]"
O=C(c1cscn1)N1CCC2(CN(CCCc3ccccc3)C2)C1,"[-0.580827, 0.439359, 0.082858, -0.211296, 0.109374, -0.000722, -0.29824, -0.126134, -0.011324, -0.197874, 0.126784, -0.096034, -0.219476, -0.029574, -0.139929, -0.173291, 0.115395, -0.164285, -0.098335, -0.119998, -0.096943, -0.162202, -0.098517, -0.078423, 0.175885, 0.148996, 0.067347, 0.078209, 0.086956, 0.09147, 0.073129, 0.075151, 0.039819, 0.067136, 0.074334, 0.075097, 0.081143, 0.08373, 0.106031, 0.101779, 0.102938, 0.101691, 0.107384, 0.068164, 0.07324, 0.079291, 0.070738]"
COc1ccccc1-n1[nH]c(C)c(CC(C)C)c1=O,"[-0.13187, -0.196505, 0.183118, -0.234694, -0.083861, -0.120499, -0.148834, 0.061946, -0.092287, -0.316816, 0.245335, -0.38424, -0.20044, -0.149785, 0.131004, -0.365959, -0.367061, 0.439031, -0.545342, 0.101823, 0.110987, 0.101228, 0.120068, 0.106228, 0.107205, 0.126244, 0.277659, 0.135072, 0.135541, 0.137062, 0.084699, 0.079799, 0.04676, 0.097308, 0.099892, 0.104061, 0.102516, 0.102163, 0.101446]"
O=c1n2c3c([nH]1)cccc3CN(C(=C)C)[C@H](C(C)C)C2,"[-0.593823, 0.607662, -0.174771, 0.028236, 0.160393, -0.442479, -0.20521, -0.104398, -0.173541, 0.022107, -0.046898, -0.270466, 0.292338, -0.428865, -0.42013, 0.078366, 0.08407, -0.360924, -0.365422, -0.077133, 0.353394, 0.128405, 0.102596, 0.110509, 0.061987, 0.077734, 0.142352, 0.144057, 0.119416, 0.132318, 0.124764, 0.047148, 0.052537, 0.10034, 0.101709, 0.103323, 0.107388, 0.103281, 0.104355, 0.077539, 0.095736]"
N#CC1(C#N)[C@H]2C=C[C@H](CC2)[C@@]1(Cl)C(F)(F)F,"[-0.378524, 0.257299, 0.041009, 0.24963, -0.370261, 0.014069, -0.140412, -0.112706, -0.027902, -0.149324, -0.160431, -0.025411, -0.082107, 0.707052, -0.227224, -0.228112, -0.217738, 0.102188, 0.130875, 0.130641, 0.105669, 0.098736, 0.086386, 0.10477, 0.091828]"
Cc1sc2ncn(C(CO)CC(C)C)c(=O)c2c1C,"[-0.352475, 0.024277, -0.005054, 0.171279, -0.424971, 0.218534, -0.130935, 0.077724, 0.060814, -0.534663, -0.221702, 0.136206, -0.365635, -0.370319, 0.490843, -0.53815, -0.208016, 0.080137, -0.349143, 0.130084, 0.126376, 0.125771, 0.093202, 0.07853, 0.043908, 0.070327, 0.37644, 0.082778, 0.091401, 0.042117, 0.106508, 0.102007, 0.104885, 0.107018, 0.096123, 0.103528, 0.123144, 0.112401, 0.124701]"
ClCC[N+](Cc1sc([N+]([O-])=O)cc1)(CCCl)C,"[-0.114357, -0.075369, -0.092713, 0.188546, -0.098209, 0.005067, 0.1272, -0.016981, 0.590156, -0.379321, -0.36068, -0.090344, -0.13418, -0.084987, -0.077858, -0.114036, -0.272403, 0.120051, 0.120831, 0.126223, 0.123592, 0.14235, 0.134627, 0.161088, 0.154648, 0.119071, 0.101629, 0.111329, 0.127612, 0.148411, 0.150629, 0.158378]"
CNC(=O)OCc1ncn(-c2ccccc2)c1COC(=O)NC,"[-0.155757, -0.434759, 0.709619, -0.62629, -0.303584, 0.037736, 0.076241, -0.417954, 0.090741, -0.046334, 0.159572, -0.167523, -0.076788, -0.10362, -0.082662, -0.175983, 0.000129, 0.039178, -0.341555, 0.697188, -0.58857, -0.420927, -0.150045, 0.087254, 0.097835, 0.10551, 0.319503, 0.084398, 0.083626, 0.116124, 0.130065, 0.111374, 0.105488, 0.109889, 0.123891, 0.091065, 0.085763, 0.324451, 0.093259, 0.096666, 0.115785]"
CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c4ccccc4c3C[C@H]2C1,"[-0.351967, 0.023756, -0.219017, -0.024652, -0.200489, 0.089176, 0.101705, -0.188281, -0.06358, -0.236383, 0.333407, -0.508204, -0.313006, -0.230194, 0.157877, -0.346468, 0.165317, -0.205693, -0.115057, -0.139742, -0.135876, -0.037273, -0.096614, -0.161594, -0.023278, -0.072312, 0.100272, 0.105344, 0.106869, 0.036928, 0.060196, 0.072726, 0.043544, 0.082837, 0.08074, 0.097664, 0.10098, 0.127536, 0.396186, 0.121086, 0.095293, 0.093902, 0.31487, 0.115603, 0.097684, 0.097008, 0.104607, 0.077938, 0.08555, 0.063949, 0.071285, 0.047847]"
COC(=O)c1c(CC(C)C)csc1NC(=O)CC1C=CCC1,"[-0.125008, -0.252096, 0.596627, -0.524233, -0.271121, 0.118985, -0.198122, 0.133936, -0.367802, -0.365213, -0.276697, 0.053825, 0.185122, -0.401681, 0.599679, -0.533796, -0.308753, 0.074474, -0.167345, -0.119662, -0.113004, -0.152278, 0.112389, 0.105077, 0.104535, 0.091349, 0.098561, 0.038284, 0.106582, 0.102343, 0.097679, 0.101445, 0.105696, 0.100574, 0.154384, 0.300074, 0.119682, 0.115715, 0.057324, 0.107492, 0.103723, 0.071454, 0.071082, 0.074425, 0.074295]"
[O-][N+](=O)c1c(NC)c([N+]([O-])=O)cc2c1CCCC2(C)C,"[-0.428032, 0.586746, -0.384413, -0.114453, 0.194988, -0.258027, -0.18133, -0.066745, 0.579294, -0.413182, -0.398716, -0.103504, -0.019506, 0.096383, -0.173057, -0.125112, -0.179043, 0.202296, -0.388755, -0.387131, 0.297399, 0.113836, 0.113476, 0.117081, 0.125507, 0.103951, 0.102721, 0.074707, 0.081321, 0.079352, 0.080569, 0.110449, 0.109408, 0.117573, 0.10732, 0.112668, 0.113962]"
CCOC(=O)C1(O)CCN(C(=O)c2ncc(C(C)(C)C)o2)CC1,"[-0.364506, 0.127417, -0.294688, 0.520354, -0.506077, 0.230573, -0.569266, -0.242287, -0.012015, -0.137198, 0.39862, -0.544481, 0.23691, -0.363939, -0.120658, 0.179892, 0.21088, -0.380715, -0.385257, -0.380923, -0.169058, -0.012736, -0.221434, 0.115968, 0.119394, 0.114948, 0.067584, 0.066377, 0.382865, 0.109242, 0.108489, 0.081384, 0.067303, 0.144684, 0.116558, 0.115152, 0.114849, 0.118079, 0.111145, 0.113649, 0.117154, 0.109409, 0.116185, 0.071, 0.097609, 0.118832, 0.102732]"
CC(C)CC(C)(C)C(=O)N1CCC(O)(C(F)(F)F)CC1,"[-0.365695, 0.128441, -0.367592, -0.206024, 0.124699, -0.379258, -0.383577, 0.45117, -0.557828, -0.175154, -0.012262, -0.24391, 0.177972, -0.559738, 0.673164, -0.24101, -0.236101, -0.247458, -0.21881, -0.007797, 0.098986, 0.098955, 0.105836, 0.033907, 0.104971, 0.098848, 0.099667, 0.077363, 0.081854, 0.118299, 0.10696, 0.117557, 0.108966, 0.116994, 0.115875, 0.098169, 0.067394, 0.116071, 0.111812, 0.398047, 0.124084, 0.103518, 0.064858, 0.077779]"
CC(C)(N)c1ncc(-c2cccc(Br)c2)o1,"[-0.400381, 0.312321, -0.422133, -0.719262, 0.33698, -0.413534, -0.087528, 0.134925, 0.050551, -0.131762, -0.065349, -0.147883, 0.124418, -0.13661, -0.177094, -0.192729, 0.125217, 0.1216, 0.120666, 0.121389, 0.121905, 0.122921, 0.287813, 0.292769, 0.140029, 0.114321, 0.113093, 0.123541, 0.129807]"
Cc1ccc(N=NN(C)C(=O)NCCc2ccc(O)cc2)cc1,"[-0.377891, 0.159588, -0.153657, -0.157188, 0.159622, -0.231779, -0.0385, -0.113329, -0.240894, 0.610841, -0.548117, -0.433512, 0.039863, -0.200183, 0.07024, -0.134185, -0.219228, 0.318647, -0.51482, -0.253049, -0.128361, -0.155271, -0.150949, 0.117123, 0.118686, 0.118188, 0.111834, 0.115794, 0.113968, 0.113539, 0.119702, 0.316889, 0.076122, 0.082862, 0.094911, 0.09367, 0.11014, 0.131512, 0.406853, 0.124816, 0.103707, 0.11222, 0.109574]"
CCCC(N)n1c(-c2nonc2N)nc2cnccc12,"[-0.326344, -0.064466, -0.220274, 0.304783, -0.712408, -0.140372, 0.274876, 0.000547, -0.187433, 0.071989, -0.348674, 0.356167, -0.628365, -0.438321, 0.100124, 0.044292, -0.356098, 0.076194, -0.221862, 0.136535, 0.101435, 0.099862, 0.099975, 0.060407, 0.070932, 0.095506, 0.089162, 0.051161, 0.31044, 0.296759, 0.32583, 0.358116, 0.100468, 0.092812, 0.126245]"
s1n(-c2ccc(N3CCOCC3)cc2)c(=O)cc1,"[0.122768, -0.215249, 0.161283, -0.156622, -0.198351, 0.179397, -0.173322, -0.068206, 0.047447, -0.307915, 0.045955, -0.071439, -0.184182, -0.145814, 0.512048, -0.550939, -0.260183, -0.118328, 0.117377, 0.112595, 0.068595, 0.091411, 0.074243, 0.05163, 0.052711, 0.077147, 0.067281, 0.087308, 0.118163, 0.131572, 0.162125, 0.169491]"
CC(CN)N(C)c1cc(C(F)(F)F)ccc1Cl,"[-0.396227, 0.149756, 0.02407, -0.675234, -0.207625, -0.223994, 0.128616, -0.15172, -0.12911, 0.766141, -0.257146, -0.255653, -0.249136, -0.087333, -0.140612, 0.079193, -0.087472, 0.105805, 0.108902, 0.107985, 0.053032, 0.070259, 0.035207, 0.28083, 0.281926, 0.092731, 0.113608, 0.079876, 0.128624, 0.124776, 0.129924]"
S(=O)(=O)(O[C@H]1[C@@H](O)[C@@H](O)[C@H](n2c3ncnc(N)c3nc2)C1)N,"[1.388935, -0.581928, -0.596506, -0.394613, 0.178306, 0.10522, -0.556731, 0.146753, -0.548669, 0.073998, -0.088731, 0.263306, -0.464394, 0.262902, -0.511983, 0.43262, -0.643068, -0.058695, -0.410255, 0.125828, -0.234615, -0.808778, 0.058443, 0.046235, 0.379151, 0.070556, 0.380444, 0.0753, 0.074976, 0.346781, 0.354577, 0.125765, 0.10912, 0.115911, 0.387912, 0.395929]"
COc1cc(C)c(Cl)c(C)c1C(N)Cn1cccn1,"[-0.133784, -0.187559, 0.221684, -0.303386, 0.130893, -0.365694, -0.001322, -0.123395, 0.086689, -0.36796, -0.123355, 0.180191, -0.716402, -0.141367, 0.184153, -0.102968, -0.25242, -0.014578, -0.338316, 0.10117, 0.099012, 0.110064, 0.124689, 0.119267, 0.118492, 0.123223, 0.131189, 0.115829, 0.124371, 0.057781, 0.275743, 0.282337, 0.099638, 0.096435, 0.132021, 0.139208, 0.118426]"
CN(Cc1ccccc1)Cn1nnc(-c2ccc(C(N)=O)cc2)n1,"[-0.221521, -0.152021, -0.073058, 0.084468, -0.135962, -0.093484, -0.109434, -0.095836, -0.157636, 0.02267, 0.216198, -0.128251, -0.278601, 0.243758, 0.031049, -0.110796, -0.097933, -0.03964, 0.603257, -0.718153, -0.580663, -0.111949, -0.102143, -0.325382, 0.082051, 0.105403, 0.105154, 0.063719, 0.078838, 0.102388, 0.101842, 0.101066, 0.102163, 0.104917, 0.096837, 0.109828, 0.120274, 0.119426, 0.360325, 0.344972, 0.115924, 0.115936]"
CS/C(=C\c1cccc[n+]1C)N1CCN(C)CC1,"[-0.342867, -0.002673, 0.176917, -0.41523, 0.231942, -0.179235, 0.001317, -0.156004, 0.025905, 0.088485, -0.244041, -0.023985, -0.052221, -0.060043, -0.178878, -0.232293, -0.0438, -0.058599, 0.144354, 0.124311, 0.162689, 0.126016, 0.132579, 0.12978, 0.139374, 0.130447, 0.138064, 0.141712, 0.129347, 0.094232, 0.084164, 0.099804, 0.073281, 0.109234, 0.104238, 0.07197, 0.081777, 0.065124, 0.088998, 0.093808]"
Cc1nc(C2CCN2S(C)(=O)=O)cc(N(C)CCO)n1,"[-0.433713, 0.492108, -0.487822, 0.274636, 0.092326, -0.192797, 0.008085, -0.370535, 1.232927, -0.524174, -0.597296, -0.603575, -0.361799, 0.374875, -0.117008, -0.218058, -0.075125, 0.106969, -0.565974, -0.495134, 0.140716, 0.134628, 0.139533, 0.073632, 0.094355, 0.103901, 0.081781, 0.073439, 0.18387, 0.179661, 0.184042, 0.134365, 0.1106, 0.096941, 0.120726, 0.081787, 0.085827, 0.042553, 0.064061, 0.334668]"
Cc1nc2c(OCc3ccccc3)cccn2c1CC(=N)N,"[-0.372654, 0.201954, -0.491174, 0.166606, 0.180139, -0.203335, 0.026513, 0.073052, -0.149389, -0.097639, -0.11237, -0.093685, -0.1578, -0.231087, -0.134061, -0.064785, 0.019533, -0.004279, -0.274414, 0.538578, -0.786649, -0.683361, 0.124152, 0.122981, 0.133841, 0.08171, 0.08228, 0.107904, 0.10434, 0.10223, 0.10249, 0.111731, 0.136837, 0.125679, 0.112321, 0.123072, 0.125574, 0.311041, 0.334044, 0.308079]"
Clc1sc2[nH]c(O)c(C#N)c(=O)c2c1-c1ccc(O)cc1,"[-0.040091, -0.009547, 0.03905, 0.157242, -0.35352, 0.490238, -0.469707, -0.302804, 0.332996, -0.46632, 0.424245, -0.479623, -0.175849, 0.008333, 0.030543, -0.055989, -0.263743, 0.333309, -0.511302, -0.231031, -0.108805, 0.344004, 0.426801, 0.108441, 0.128228, 0.406915, 0.133624, 0.104363]"
COC(=O)c1c(C)nc(Nc2nc(C)c3cccc(C)c3n2)nc1C,"[-0.12936, -0.24002, 0.586828, -0.532079, -0.317318, 0.391045, -0.410933, -0.47981, 0.560257, -0.434071, 0.534094, -0.460193, 0.34961, -0.409573, -0.091068, -0.120589, -0.098763, -0.139982, 0.09375, -0.36738, 0.189928, -0.482573, -0.515703, 0.387756, -0.411321, 0.101085, 0.10141, 0.108408, 0.141001, 0.142428, 0.127884, 0.3331, 0.138584, 0.137599, 0.137729, 0.105011, 0.106999, 0.11266, 0.119452, 0.119229, 0.119218, 0.137208, 0.123026, 0.135436]"
CCn1ncc(Br)c1-c1nc(-c2ccccc2)no1,"[-0.34908, 0.003784, 0.165663, -0.246955, -0.074345, -0.008224, -0.048665, -0.049632, 0.361207, -0.454859, 0.296722, 0.015312, -0.099487, -0.096301, -0.084947, -0.093903, -0.107899, -0.269698, -0.092096, 0.115416, 0.11405, 0.126541, 0.090677, 0.088913, 0.145574, 0.111436, 0.111373, 0.107271, 0.110462, 0.111689]"
CC(N)c1cc2cc(Br)cc(Br)c2o1,"[-0.377047, 0.188651, -0.709666, 0.223997, -0.295822, 0.054876, -0.180837, 0.115818, -0.132267, -0.195662, 0.033518, -0.08067, 0.144655, -0.208873, 0.119104, 0.116257, 0.116138, 0.048521, 0.292663, 0.287158, 0.161906, 0.137047, 0.140534]"
Cc1sc(Br)c(N)c1C(=O)C(C)C,"[-0.367666, 0.103046, 0.029244, -0.168116, -0.05597, 0.242436, -0.637074, -0.215703, 0.453946, -0.45627, 0.002954, -0.353979, -0.351904, 0.130639, 0.138809, 0.135842, 0.318681, 0.319312, 0.074071, 0.106257, 0.106875, 0.107968, 0.115955, 0.115908, 0.104741]"
O1C(O)(CO)C2C3(C(C4C(C5(C)C(=CC4)CC(O)CC5)CC3)CC2)C1,"[-0.378916, 0.430237, -0.586984, -0.019198, -0.525193, -0.12537, 0.079658, -0.045414, -0.022467, -0.042181, 0.126975, -0.381459, 0.054307, -0.180359, -0.151673, -0.251154, 0.26771, -0.588038, -0.182959, -0.178382, -0.156035, -0.175672, -0.156159, -0.129599, 0.021969, 0.381239, 0.065501, 0.087583, 0.37121, 0.074295, 0.056405, 0.0539, 0.048673, 0.102415, 0.112969, 0.107193, 0.089647, 0.073959, 0.082144, 0.083949, 0.092399, 0.015318, 0.371478, 0.085725, 0.081129, 0.075946, 0.073893, 0.073598, 0.077421, 0.075845, 0.07771, 0.067755, 0.074404, 0.081443, 0.064132, 0.05168, 0.065399]"
Cc1nccc(C2CC3CCN(S(C)(=O)=O)CC3O2)n1,"[-0.436641, 0.482191, -0.440631, 0.156322, -0.247879, 0.243103, 0.134761, -0.223284, -0.023188, -0.172131, -0.016683, -0.314101, 1.197633, -0.534395, -0.594894, -0.594042, -0.080182, 0.167176, -0.333349, -0.459626, 0.134694, 0.138665, 0.142656, 0.091072, 0.13541, 0.071806, 0.098775, 0.103836, 0.067951, 0.09651, 0.091156, 0.091941, 0.0533, 0.184391, 0.192756, 0.181641, 0.100261, 0.071344, 0.041673]"
O=C(NO)CCc1n(C)cc(C(=O)c2ccccc2)c1,"[-0.537074, 0.561633, -0.288863, -0.397045, -0.261385, -0.159947, 0.117695, 0.063799, -0.23024, -0.105261, -0.125113, 0.415003, -0.494257, -0.01659, -0.116251, -0.094729, -0.099031, -0.096043, -0.119258, -0.272326, 0.297764, 0.368958, 0.117194, 0.119414, 0.089448, 0.107885, 0.128997, 0.119231, 0.115601, 0.1176, 0.113045, 0.105455, 0.10472, 0.105534, 0.104849, 0.139589]"
O=C(OCC)/C=C/[C@H](O)[C@@H](O)/C=C/C(=O)OCC,"[-0.5417, 0.621389, -0.305346, 0.127277, -0.374997, -0.269943, -0.074362, 0.171385, -0.554195, 0.189638, -0.550048, -0.049947, -0.28387, 0.613601, -0.554419, -0.297319, 0.125686, -0.365081, 0.067074, 0.062932, 0.120406, 0.113668, 0.117304, 0.14213, 0.114802, 0.053628, 0.392166, 0.074969, 0.382824, 0.117971, 0.139597, 0.061819, 0.066038, 0.117029, 0.114232, 0.113661]"
Cc1nc(Cl)cnc1I,"[-0.40518, 0.288716, -0.34721, 0.252001, -0.102677, -0.000671, -0.249812, 0.08888, -0.070231, 0.139646, 0.138663, 0.142819, 0.125054]"
COc1ccc(C2(O)Nc3cc(Br)cnc3N2)cc1,"[-0.131053, -0.214903, 0.269096, -0.214679, -0.08789, -0.103326, 0.574201, -0.618721, -0.470474, 0.137566, -0.204205, 0.047246, -0.142049, -0.000497, -0.393215, 0.311758, -0.490862, -0.085504, -0.242682, 0.095905, 0.111249, 0.097334, 0.130947, 0.108978, 0.40286, 0.309086, 0.144378, 0.101175, 0.322298, 0.11226, 0.123726]"
O=C1Nc2oc(Br)cc2NC12CCNCC2,"[-0.559319, 0.52087, -0.412628, 0.240394, -0.203601, 0.170374, -0.085274, -0.310231, 0.062668, -0.428697, 0.16439, -0.239545, 0.024344, -0.46692, 0.040563, -0.220614, 0.355064, 0.184446, 0.288949, 0.09502, 0.105247, 0.056658, 0.074135, 0.24733, 0.054409, 0.04883, 0.093063, 0.100074]"
CCn1c(=O)c2c(=O)c(N)c(N)[nH]c2n(C)c1=O,"[-0.352039, 0.047777, -0.248542, 0.527324, -0.507553, -0.371297, 0.376828, -0.527523, -0.054454, -0.643088, 0.336824, -0.6648, -0.374061, 0.34924, -0.156484, -0.220169, 0.579919, -0.564401, 0.108525, 0.113384, 0.116265, 0.08521, 0.07816, 0.30701, 0.293529, 0.328243, 0.330175, 0.325379, 0.117234, 0.147923, 0.115463]"
CC(C)(C)OC(=O)N1C[C@H]2CCC[C@@](CO)(C1)C2(F)F,"[-0.419649, 0.452536, -0.436874, -0.434761, -0.358011, 0.675176, -0.592643, -0.232851, -0.044493, -0.138422, -0.137207, -0.130931, -0.167209, -0.031626, 0.072157, -0.524422, -0.067833, 0.480015, -0.230179, -0.249549, 0.120426, 0.123563, 0.122249, 0.12366, 0.128337, 0.124933, 0.128761, 0.120606, 0.125545, 0.101821, 0.076918, 0.100501, 0.081107, 0.079757, 0.076213, 0.066087, 0.076731, 0.08362, 0.048504, 0.055413, 0.373233, 0.076811, 0.101982]"
P(=O)(OCC)(N1C(C(=O)NO)CCC1)c1ccc(OC)cc1,"[1.125722, -0.763919, -0.437147, 0.159585, -0.376069, -0.397572, 0.037186, 0.502366, -0.535101, -0.270336, -0.373096, -0.153963, -0.140012, 0.008311, -0.249706, -0.002274, -0.23406, 0.280248, -0.212169, -0.133411, -0.249109, -0.033466, 0.063109, 0.05985, 0.111421, 0.113694, 0.119025, 0.064147, 0.287088, 0.359941, 0.089195, 0.083077, 0.078157, 0.086198, 0.059315, 0.089361, 0.11109, 0.129745, 0.099615, 0.09645, 0.112093, 0.121462, 0.113962]"
O=C(OC)C1(O)C(=O)c2c(O)cc(C)cc2C2C1(C)CCC2C(C)C,"[-0.499943, 0.534758, -0.239166, -0.127444, 0.045899, -0.520812, 0.401431, -0.443629, -0.221045, 0.34752, -0.466426, -0.338717, 0.222673, -0.374877, -0.253871, 0.116264, -0.097843, 0.123594, -0.381037, -0.171363, -0.15115, -0.023589, 0.093998, -0.363981, -0.360781, 0.103502, 0.106742, 0.113104, 0.378681, 0.398588, 0.132457, 0.123166, 0.125688, 0.120264, 0.109525, 0.082648, 0.115145, 0.106968, 0.116525, 0.088728, 0.079527, 0.069081, 0.073067, 0.052097, 0.046312, 0.100709, 0.103421, 0.10141, 0.099156, 0.101422, 0.101606]"
CCN=C(NCC)Nc1ccc(Sc2ccc(OC)cc2)cc1,"[-0.347409, 0.089789, -0.492276, 0.495109, -0.480154, 0.086168, -0.354973, -0.458849, 0.254638, -0.206465, -0.11002, 0.043504, -0.152086, 0.043774, -0.118841, -0.206947, 0.253927, -0.218313, -0.133931, -0.234996, -0.107833, -0.114618, -0.186056, 0.103001, 0.106825, 0.109354, 0.035294, 0.058159, 0.269297, 0.058413, 0.042706, 0.106854, 0.111324, 0.114839, 0.302201, 0.119152, 0.111741, 0.114704, 0.128341, 0.095962, 0.095091, 0.110199, 0.122036, 0.112451, 0.111383, 0.117531]"
CN(Cc1ccccc1)CC(C)(C)NCc1cnc2cnccn12,"[-0.228456, -0.144287, -0.086864, 0.077497, -0.148394, -0.100983, -0.113721, -0.102823, -0.146632, -0.125941, 0.310631, -0.407991, -0.407438, -0.445002, -0.033912, 0.071309, -0.048628, -0.474831, 0.231764, 0.019288, -0.339663, -0.008558, -0.031655, 0.014598, 0.07395, 0.101196, 0.099229, 0.082024, 0.065203, 0.098754, 0.107171, 0.10832, 0.109154, 0.109589, 0.061941, 0.080765, 0.110816, 0.114808, 0.115166, 0.123425, 0.11173, 0.118305, 0.238691, 0.094188, 0.059416, 0.132843, 0.117876, 0.111883, 0.124252]"
CNC(=O)c1cn2cc(-c3cccs3)n(CC3CC3)c(=O)c2n1,"[-0.155899, -0.346209, 0.497989, -0.575831, 0.029944, -0.107282, 0.089087, -0.164061, 0.121127, -0.041681, -0.145382, -0.114764, -0.187693, 0.095402, -0.116291, -0.034718, -0.023722, -0.24406, -0.237005, 0.41639, -0.504773, 0.128191, -0.397186, 0.094718, 0.093423, 0.113601, 0.292652, 0.155333, 0.142451, 0.134059, 0.129088, 0.158342, 0.081332, 0.093268, 0.087513, 0.107436, 0.105661, 0.113458, 0.116093]"
CC(C)c1cccc2c1NC(c1cccnc1)C1CC=CC21,"[-0.359083, 0.100158, -0.364827, -0.031706, -0.147215, -0.144378, -0.152124, -0.029654, 0.131809, -0.411087, 0.099062, 0.011873, -0.082409, -0.144837, 0.082939, -0.347892, 0.038063, -0.042623, -0.156327, -0.109915, -0.152776, -0.008136, 0.104824, 0.104327, 0.105255, 0.045709, 0.109264, 0.105356, 0.102017, 0.09795, 0.096532, 0.104575, 0.266774, 0.047616, 0.111339, 0.118657, 0.083009, 0.085683, 0.073002, 0.087566, 0.086627, 0.105326, 0.109334, 0.070342]"
O=C(Nc1cc(F)cc(F)c1)NC1(CO)Cc2ccccc2C1,"[-0.550204, 0.690119, -0.459224, 0.327619, -0.374419, 0.356085, -0.156486, -0.40723, 0.356229, -0.160579, -0.385966, -0.542553, 0.256069, 0.03019, -0.530107, -0.256937, 0.059946, -0.153633, -0.112462, -0.109773, -0.155776, 0.064165, -0.248709, 0.313538, 0.161099, 0.173259, 0.155821, 0.306565, 0.079452, 0.062634, 0.364734, 0.110708, 0.097256, 0.11247, 0.101901, 0.101785, 0.110274, 0.103077, 0.109062]"
CN1CCC(N)C2(CCN(C(=O)OC(C)(C)C)C2)C1,"[-0.230655, -0.185325, -0.02725, -0.221318, 0.174705, -0.703514, 0.070184, -0.19564, 0.002731, -0.236432, 0.667958, -0.608908, -0.352792, 0.454235, -0.422165, -0.434141, -0.437207, -0.061603, -0.073181, 0.101654, 0.073673, 0.095852, 0.073495, 0.048702, 0.076266, 0.083876, 0.042252, 0.275329, 0.28312, 0.082553, 0.090776, 0.060329, 0.073197, 0.120879, 0.118808, 0.119856, 0.119493, 0.126175, 0.120577, 0.121534, 0.123683, 0.127163, 0.074663, 0.066841, 0.048693, 0.070878]"
COc1ccc2c(c1O)-c1cccc3c1C(C2)N(C)CC3,"[-0.126759, -0.244521, 0.103671, -0.188475, -0.175329, 0.077346, -0.098672, 0.182171, -0.45666, 0.049963, -0.146571, -0.106653, -0.166408, 0.075351, -0.042506, 0.094194, -0.228048, -0.19714, -0.227324, -0.026181, -0.189874, 0.105918, 0.090655, 0.09396, 0.125375, 0.110054, 0.390753, 0.107487, 0.101726, 0.105832, 0.047556, 0.094189, 0.094251, 0.078709, 0.096568, 0.102467, 0.045884, 0.071783, 0.088355, 0.086907]"
CCC(O)c1c(C)nc2ccc(C(F)(F)F)cn12,"[-0.318339, -0.150163, 0.220602, -0.549667, -0.097663, 0.223891, -0.378371, -0.514143, 0.290298, -0.179562, -0.07946, -0.204445, 0.768884, -0.252915, -0.253807, -0.246134, 0.014787, 0.017654, 0.101772, 0.098165, 0.103255, 0.081604, 0.087447, 0.057006, 0.376863, 0.13404, 0.123585, 0.125316, 0.149184, 0.122816, 0.127499]"
O=C1O[C@H]2[C@@H]([C@@H](O)CC(=C)[C@H]3[C@@H]2CC(=O)C3)[C@@H]1C,"[-0.526128, 0.587228, -0.312956, 0.145842, -0.128092, 0.238885, -0.55463, -0.266656, 0.145781, -0.399482, -0.02403, -0.046732, -0.29904, 0.533301, -0.500699, -0.29978, -0.065469, -0.345082, 0.045199, 0.089445, 0.029107, 0.375292, 0.098212, 0.097419, 0.139613, 0.139156, 0.065737, 0.079463, 0.126956, 0.131827, 0.119212, 0.132389, 0.103984, 0.113391, 0.112774, 0.118562]"
O1C(C)(C)OC(C2OC(C)(C)OCC2O)C1C#C,"[-0.352993, 0.550866, -0.477101, -0.462447, -0.351778, 0.111117, 0.060428, -0.364125, 0.538281, -0.448272, -0.474664, -0.351333, 0.020509, 0.151725, -0.575903, 0.172183, -0.022739, -0.32831, 0.137777, 0.140021, 0.127692, 0.134936, 0.136715, 0.137948, 0.070389, 0.045679, 0.130903, 0.129829, 0.130709, 0.127471, 0.134152, 0.136898, 0.060887, 0.086787, 0.045538, 0.356732, 0.088615, 0.244877]"
NC(=O)c1oc2c(Br)cccc2c1N,"[-0.691989, 0.565394, -0.596546, -0.104326, -0.17818, 0.171862, 0.01402, -0.091273, -0.126813, -0.104708, -0.101345, -0.084952, 0.217826, -0.605055, 0.349637, 0.338892, 0.126473, 0.116148, 0.116288, 0.336588, 0.332058]"
CCNC1c2ccccc2CC1N(C)CCCOC,"[-0.355735, 0.067329, -0.452044, 0.080081, -0.01404, -0.138722, -0.11283, -0.109933, -0.156516, 0.077129, -0.24094, 0.081032, -0.157224, -0.231991, -0.030043, -0.199534, 0.065156, -0.272756, -0.13088, 0.098302, 0.108817, 0.10512, 0.031799, 0.049809, 0.232327, 0.054766, 0.100688, 0.100394, 0.0987, 0.109028, 0.096345, 0.094905, 0.048415, 0.078235, 0.094166, 0.091492, 0.072184, 0.045252, 0.089434, 0.078138, 0.061141, 0.042146, 0.077182, 0.074786, 0.098888]"
CC(C)(C)Cc1csc(NC(=O)N2CCC(O)C2)n1,"[-0.388974, 0.276084, -0.383788, -0.387466, -0.237118, 0.25022, -0.319753, 0.044794, 0.330148, -0.447658, 0.62062, -0.561116, -0.231685, -0.002481, -0.218266, 0.262897, -0.589885, -0.067733, -0.473894, 0.101476, 0.107731, 0.105005, 0.106938, 0.103975, 0.105933, 0.105708, 0.104599, 0.103479, 0.0956, 0.09098, 0.162801, 0.323293, 0.067471, 0.066536, 0.090641, 0.101012, 0.025452, 0.38478, 0.096285, 0.075358]"
CCOC(=O)C1C(C)=NC(CCC(=O)Nc2cc(C)on2)=C1C,"[-0.364483, 0.120607, -0.295404, 0.615046, -0.518307, -0.254991, 0.337865, -0.418499, -0.430181, 0.128963, -0.153407, -0.270629, 0.595465, -0.504026, -0.445497, 0.353966, -0.426152, 0.323381, -0.40722, -0.092718, -0.326018, 0.035149, -0.359173, 0.115607, 0.115719, 0.118288, 0.067475, 0.064248, 0.150288, 0.132904, 0.132123, 0.139388, 0.099651, 0.094698, 0.110149, 0.120443, 0.329889, 0.179169, 0.147417, 0.140752, 0.141348, 0.119998, 0.11595, 0.120759]"
CNC(Cc1nc2ccc(C#N)cc2s1)C(=O)O,"[-0.18033, -0.395317, 0.039723, -0.232375, 0.253467, -0.396216, 0.197437, -0.137276, -0.110186, 0.043714, 0.276926, -0.448713, -0.129043, -0.013542, -0.002791, 0.626724, -0.559297, -0.542227, 0.099296, 0.071158, 0.104468, 0.250499, 0.094734, 0.124539, 0.12961, 0.136067, 0.126009, 0.138238, 0.434704]"
C/C1=C/CC(C)(C)[C@H](C#N)CC(=O)[C@H](C)[C@@H](N(C)C)CC1,"[-0.373406, 0.137116, -0.193313, -0.173576, 0.205875, -0.393639, -0.391053, -0.042948, 0.3096, -0.478823, -0.281926, 0.480347, -0.455431, -0.103047, -0.353849, 0.104793, -0.175026, -0.226303, -0.227172, -0.190451, -0.164481, 0.115159, 0.115973, 0.115101, 0.092484, 0.09398, 0.076301, 0.119998, 0.111392, 0.115219, 0.113207, 0.117631, 0.11788, 0.092528, 0.139319, 0.09544, 0.094621, 0.11505, 0.105501, 0.1204, 0.056565, 0.095561, 0.102402, 0.077127, 0.094922, 0.10259, 0.071938, 0.080196, 0.081924, 0.089535, 0.066765]"
c1nnc2sc(C34CC5CC(CC(C5)C3)C4)nn12,"[0.042656, -0.245539, -0.299274, 0.162471, 0.03219, 0.14227, 0.11034, -0.212162, 0.049797, -0.194739, 0.04499, -0.194108, 0.046932, -0.194065, -0.21277, -0.202568, -0.244879, 0.100265, 0.148685, 0.089208, 0.080881, 0.052675, 0.074768, 0.074897, 0.054189, 0.074927, 0.074744, 0.055134, 0.075303, 0.075182, 0.08148, 0.088887, 0.084442, 0.082792]"
CN1CCc2c(c(C#N)nn2-c2cccc(S(C)(=O)=O)c2)C1,"[-0.230616, -0.174973, -0.023188, -0.208078, 0.096992, -0.08577, 0.081251, 0.283109, -0.42545, -0.31192, 0.110806, 0.158738, -0.14066, -0.061803, -0.088171, -0.087586, 1.14461, -0.528386, -0.592508, -0.597703, -0.149702, -0.039513, 0.100002, 0.105264, 0.081594, 0.055409, 0.085793, 0.103586, 0.110102, 0.128448, 0.122852, 0.1291, 0.180863, 0.19242, 0.181571, 0.13541, 0.068761, 0.089347]"
C=C(C)C[C@@]1(N)c2ccccc2C[C@H]1N1CCCC1,"[-0.435487, 0.231773, -0.387458, -0.233753, 0.238116, -0.700517, -0.041108, -0.133766, -0.111259, -0.109573, -0.154457, 0.075699, -0.232911, 0.046919, -0.204325, -0.021921, -0.146969, -0.145091, -0.021441, 0.123161, 0.118783, 0.112294, 0.110713, 0.111791, 0.087523, 0.092957, 0.285967, 0.289177, 0.101345, 0.100338, 0.097233, 0.107806, 0.094106, 0.10023, 0.053456, 0.047242, 0.069208, 0.065828, 0.070809, 0.065518, 0.071562, 0.046085, 0.064399]"
O=S(=O)(C=Cc1ccccc1)Nc1ncccc1Br,"[-0.564633, 1.218753, -0.571195, -0.333917, -0.016548, 0.09115, -0.132785, -0.090878, -0.09406, -0.092675, -0.132419, -0.579681, 0.350987, -0.379068, 0.10548, -0.143036, -0.071503, -0.01749, -0.077573, 0.169175, 0.123489, 0.109953, 0.110247, 0.10865, 0.110219, 0.11523, 0.33174, 0.09486, 0.127925, 0.129602]"
O=C1NN=C(c2c3n(ncc3)c(OC)cc2)C1(C)C,"[-0.535259, 0.50627, -0.281852, -0.223468, 0.120595, -0.054651, 0.124776, 0.083102, -0.332588, 0.032981, -0.302005, 0.332726, -0.191553, -0.127548, -0.318954, -0.072991, 0.068281, -0.365557, -0.369532, 0.322011, 0.124444, 0.134845, 0.122361, 0.104286, 0.106444, 0.143876, 0.114788, 0.123901, 0.116679, 0.125174, 0.125193, 0.125142, 0.118084]"
C=C[C@H](C)c1c(CCC)nc(-c2ccccn2)[nH]c1=O,"[-0.345746, -0.047519, 0.071303, -0.357027, -0.190802, 0.261107, -0.200499, -0.061281, -0.328183, -0.454061, 0.348548, 0.142707, -0.138233, -0.038732, -0.134694, 0.102006, -0.346305, -0.377499, 0.52502, -0.578058, 0.129542, 0.13399, 0.090701, 0.07952, 0.106306, 0.110335, 0.112652, 0.099545, 0.07733, 0.068759, 0.064043, 0.100153, 0.102453, 0.100566, 0.125085, 0.119492, 0.121835, 0.089167, 0.316475]"
Ic1cnoc1-c1ccccc1,"[-0.01094, -0.137782, 0.009413, -0.205289, -0.056326, 0.171507, 0.022755, -0.113255, -0.092469, -0.086803, -0.086336, -0.11809, 0.152668, 0.117152, 0.111249, 0.108077, 0.109555, 0.104916]"
COC(=O)C1(N2CCCNCC2)CN2CCC1CC2,"[-0.132383, -0.23692, 0.550691, -0.540423, 0.039006, -0.222338, -0.034595, -0.166364, 0.02683, -0.45623, -0.006527, -0.04656, -0.099527, -0.249815, -0.02357, -0.179867, -0.034913, -0.172869, -0.030311, 0.106647, 0.106416, 0.118084, 0.053557, 0.057742, 0.085045, 0.071532, 0.062174, 0.042545, 0.245556, 0.042224, 0.060588, 0.067953, 0.069588, 0.089048, 0.082451, 0.067922, 0.066856, 0.074383, 0.083119, 0.066552, 0.077143, 0.081101, 0.068348, 0.070112]"
COC(=O)C1(OC(C)=O)c2ccccc2-c2ccccc21,"[-0.123994, -0.24225, 0.539075, -0.489381, 0.121909, -0.320486, 0.692984, -0.498796, -0.515434, -0.021877, -0.115115, -0.097725, -0.093027, -0.127744, 0.034973, 0.036612, -0.124833, -0.092444, -0.097402, -0.119292, -0.023876, 0.105116, 0.114923, 0.105235, 0.164267, 0.150965, 0.163695, 0.115344, 0.105128, 0.103235, 0.113079, 0.110993, 0.10339, 0.10392, 0.118833]"
Cc1cc(CN2CCCCC2C(N)=O)oc1C(=O)O,"[-0.358956, 0.145647, -0.307486, 0.257703, -0.11596, -0.200867, -0.026579, -0.144606, -0.117369, -0.160963, -0.016554, 0.590564, -0.69181, -0.576801, -0.200469, -0.065034, 0.602178, -0.535159, -0.537395, 0.127824, 0.129342, 0.130559, 0.166874, 0.082502, 0.094592, 0.044826, 0.069432, 0.080257, 0.077782, 0.065898, 0.075551, 0.084017, 0.087762, 0.047662, 0.348684, 0.334154, 0.412199]"
CN(C)C(=O)c1cncc(OC2CC2)c1I,"[-0.212324, -0.075185, -0.228984, 0.453171, -0.561195, -0.071568, 0.044809, -0.298434, -0.034175, 0.202925, -0.240998, 0.163512, -0.255325, -0.2735, -0.054331, -0.018124, 0.104683, 0.10582, 0.125673, 0.097428, 0.116036, 0.111967, 0.105172, 0.105445, 0.077037, 0.133625, 0.119145, 0.132326, 0.125368]"
F[C@H]1[C@H](n2c(=O)[nH]c(=O)c(C)c2)O[C@H](CO)[C@H]1CN=[N+]=[N-],"[-0.180156, 0.135561, 0.215972, -0.190074, 0.636117, -0.584099, -0.490121, 0.538865, -0.542169, -0.082878, -0.341339, 0.014721, -0.30818, 0.133577, 0.045725, -0.528976, -0.131388, -0.019511, -0.279196, 0.396065, -0.239805, 0.078283, 0.076609, 0.356455, 0.120972, 0.119961, 0.122057, 0.120537, 0.062894, 0.082587, 0.047882, 0.330332, 0.095823, 0.090847, 0.096049]"
Cc1ccc(S(=O)(=O)c2c(CO)c(-c3ccccc3)nn2C)cc1,"[-0.38439, 0.191805, -0.157153, -0.069345, -0.127076, 1.038967, -0.575068, -0.559161, -0.167308, -0.073542, 0.111307, -0.52063, 0.093366, 0.038415, -0.110403, -0.103173, -0.098041, -0.101189, -0.13233, -0.327958, 0.237125, -0.256296, -0.075526, -0.150725, 0.127125, 0.122509, 0.127606, 0.119272, 0.116968, 0.076355, 0.064324, 0.359898, 0.108231, 0.106851, 0.102806, 0.105575, 0.109183, 0.138099, 0.11777, 0.134686, 0.117139, 0.123928]"
CCc1cc(C(N)C(F)(F)F)ccc1I,"[-0.319706, -0.113549, 0.094305, -0.186136, 0.05151, -0.017992, -0.684678, 0.728017, -0.25795, -0.256926, -0.238269, -0.137125, -0.108909, 0.006117, -0.097451, 0.10541, 0.107372, 0.096866, 0.084601, 0.07421, 0.115859, 0.109029, 0.311722, 0.299176, 0.116476, 0.118019]"
CC(C)(C)OC(=O)NC(C(=O)O)C1(O)CCCC1,"[-0.437603, 0.455196, -0.439603, -0.41731, -0.360673, 0.733052, -0.611265, -0.478043, -0.048069, 0.659692, -0.55701, -0.536033, 0.319189, -0.586378, -0.228107, -0.112995, -0.111634, -0.224686, 0.121025, 0.125601, 0.128659, 0.129407, 0.127309, 0.125442, 0.120564, 0.120858, 0.123323, 0.308885, 0.112282, 0.430972, 0.392015, 0.085631, 0.088635, 0.062041, 0.071307, 0.068301, 0.062363, 0.083893, 0.093768]"
S=C1N=C(N)C2C(Oc3c(cccc3)C2c2ccc(OC)cc2)N1,"[-0.544747, 0.463955, -0.534945, 0.500642, -0.620574, -0.204854, 0.32052, -0.281734, 0.229391, -0.069813, -0.126155, -0.135283, -0.075929, -0.209875, -0.039201, 0.032679, -0.109329, -0.235549, 0.260148, -0.215836, -0.132265, -0.210933, -0.126139, -0.44025, 0.356426, 0.343991, 0.131769, 0.055074, 0.113541, 0.104784, 0.104387, 0.1316, 0.076802, 0.10494, 0.12008, 0.095793, 0.096789, 0.110994, 0.132604, 0.11179, 0.314712]"
CC(C)(C)OC(=O)c1ncn2c1C(C)(C)Nc1ccccc1-2,"[-0.434107, 0.445991, -0.434426, -0.4252, -0.322518, 0.587608, -0.521213, -0.04772, -0.398177, 0.095731, -0.009701, 0.043682, 0.323326, -0.42408, -0.416236, -0.421003, 0.180689, -0.212132, -0.086853, -0.136171, -0.162609, 0.055822, 0.124736, 0.125051, 0.125393, 0.122123, 0.126226, 0.124431, 0.124292, 0.123595, 0.120657, 0.12019, 0.121092, 0.121381, 0.127302, 0.12816, 0.118991, 0.12313, 0.289578, 0.121561, 0.104405, 0.107922, 0.119078]"
CC(=O)N1c2ccccc2N(C(C)=O)c2cc(N)ccc21,"[-0.491382, 0.586781, -0.514828, -0.198352, 0.11075, -0.171283, -0.098476, -0.09943, -0.1752, 0.109219, -0.209118, 0.595906, -0.498805, -0.492955, 0.139961, -0.325842, 0.312508, -0.679775, -0.24546, -0.161504, 0.072095, 0.159447, 0.139929, 0.155598, 0.11977, 0.110147, 0.111379, 0.124503, 0.157477, 0.165159, 0.142403, 0.141807, 0.32354, 0.331168, 0.119747, 0.13312]"
CC(C#N)c1nnc2n1CCN(Cc1ccccc1)C2,"[-0.341699, -0.005913, 0.294307, -0.450868, 0.20633, -0.292756, -0.326066, 0.260348, -0.097283, -0.036658, -0.057589, -0.188836, -0.071583, 0.079607, -0.137958, -0.09727, -0.109092, -0.092541, -0.155016, -0.108072, 0.131432, 0.127861, 0.128485, 0.120785, 0.096917, 0.092246, 0.092213, 0.068552, 0.061517, 0.088616, 0.104943, 0.104706, 0.104477, 0.10165, 0.106182, 0.087286, 0.11074]"
CCC1(c2nc3cc(C)c(C)cc3[nH]2)CCNCC1,"[-0.325945, -0.123963, 0.061895, 0.322288, -0.491126, 0.136822, -0.235194, 0.085793, -0.362719, 0.093943, -0.363899, -0.263436, 0.136193, -0.356925, -0.196079, 0.02362, -0.445383, 0.022309, -0.187138, 0.104316, 0.105647, 0.103358, 0.068616, 0.071538, 0.122375, 0.110095, 0.117106, 0.11089, 0.113355, 0.11488, 0.11271, 0.121306, 0.314776, 0.087282, 0.078774, 0.033006, 0.063912, 0.248557, 0.065257, 0.033466, 0.083883, 0.083835]"
N#CC1(c2nc(Cc3cccc(Cl)c3)no2)CCC1,"[-0.433503, 0.275807, 0.046545, 0.357484, -0.465598, 0.356682, -0.240849, 0.136044, -0.157836, -0.06383, -0.176009, 0.16549, -0.14035, -0.218004, -0.277881, -0.085193, -0.164243, -0.123049, -0.156521, 0.128923, 0.136066, 0.110072, 0.113029, 0.13188, 0.131709, 0.110816, 0.110319, 0.088947, 0.089084, 0.105204, 0.108764]"
CCOCCOC(=O)CN1CC(C)(C)Oc2cccc(N)c21,"[-0.368073, 0.115857, -0.294113, 0.016717, 0.051365, -0.293902, 0.608591, -0.521499, -0.178808, -0.111369, -0.143859, 0.369344, -0.429518, -0.424552, -0.277003, 0.201717, -0.259392, -0.090153, -0.258664, 0.21363, -0.651848, -0.047628, 0.112772, 0.112463, 0.11071, 0.04189, 0.041679, 0.057357, 0.056145, 0.076185, 0.087951, 0.107375, 0.092706, 0.10549, 0.077553, 0.125195, 0.127065, 0.116248, 0.125111, 0.120379, 0.124932, 0.127713, 0.101049, 0.112897, 0.303738, 0.308556]"
CC1(C)CC(=O)C2CN(Cc3ccc4c(c3)OCO4)CN=C2C1,"[-0.390193, 0.253395, -0.387846, -0.327637, 0.484021, -0.470519, -0.195763, -0.03894, -0.222302, -0.057491, 0.072299, -0.156823, -0.198593, 0.152315, 0.153992, -0.244845, -0.257662, 0.221418, -0.262431, 0.094504, -0.429004, 0.287656, -0.276382, 0.112394, 0.106456, 0.114744, 0.113585, 0.112263, 0.11118, 0.117725, 0.123406, 0.126443, 0.07873, 0.074208, 0.051085, 0.080778, 0.105692, 0.134422, 0.135733, 0.074657, 0.07347, 0.067446, 0.070758, 0.109876, 0.10178]"
CCOC1CC(N(C)S(N)(=O)=O)C12CCCC2,"[-0.372359, 0.111128, -0.300754, 0.159164, -0.283436, 0.089121, -0.305669, -0.19914, 1.301544, -0.809951, -0.592168, -0.594094, 0.052436, -0.168176, -0.115618, -0.114945, -0.168898, 0.113469, 0.114286, 0.101485, 0.057199, 0.044244, 0.033401, 0.11051, 0.096802, 0.0674, 0.110646, 0.097361, 0.11701, 0.350951, 0.359793, 0.071062, 0.080581, 0.061875, 0.062194, 0.063755, 0.062048, 0.069802, 0.06594]"
CC(=O)c1ccc2c(c1NC(=O)c1ccc(C)cc1)OCCO2,"[-0.481862, 0.532171, -0.476275, -0.141044, -0.113397, -0.202152, 0.158528, 0.064985, 0.126803, -0.42295, 0.53932, -0.526442, -0.063944, -0.097739, -0.160074, 0.167602, -0.380179, -0.159991, -0.112706, -0.19852, 0.013097, 0.018435, -0.236077, 0.152365, 0.138528, 0.162548, 0.115903, 0.135774, 0.281976, 0.116499, 0.11151, 0.121645, 0.119257, 0.121454, 0.113923, 0.110403, 0.077825, 0.095541, 0.080529, 0.096731]"
COC(=O)C1CC=C(COC(=O)c2n[nH]c3ccccc23)O1,"[-0.121739, -0.262011, 0.551834, -0.51076, 0.070828, -0.144069, -0.288118, 0.212373, 0.012978, -0.269656, 0.567555, -0.518716, -0.035135, -0.213907, -0.143268, 0.151712, -0.185349, -0.08251, -0.111975, -0.109672, -0.032138, -0.275028, 0.11079, 0.105019, 0.103679, 0.093882, 0.097288, 0.097141, 0.141431, 0.099356, 0.099391, 0.325337, 0.126528, 0.108224, 0.108991, 0.119712]"
CCNC(=O)c1sc2nncc(-c3cccs3)c2c1N,"[-0.364282, 0.087353, -0.415537, 0.53206, -0.556117, -0.277902, 0.029006, 0.127097, -0.201891, -0.156822, -0.02004, 0.073064, -0.022944, -0.160034, -0.112387, -0.184868, 0.084436, -0.069872, 0.280139, -0.600649, 0.111608, 0.113349, 0.107295, 0.079713, 0.054562, 0.28758, 0.113474, 0.139499, 0.130227, 0.155258, 0.30674, 0.330883]"
Nc1ccc(-c2cnc3c(n2)C(=O)NC(N)N3)cc1,"[-0.671369, 0.306, -0.229219, -0.091274, -0.021529, 0.143003, 0.05118, -0.3773, 0.334952, -0.032976, -0.283794, 0.52545, -0.562133, -0.498915, 0.485699, -0.747865, -0.457558, -0.113977, -0.232414, 0.327816, 0.322739, 0.12181, 0.107349, 0.098365, 0.321999, -0.003505, 0.321358, 0.313493, 0.319435, 0.103434, 0.119746]"
CCOC(=O)C=C(C)Nc1nonc1N(C(C)=O)C1CCCCC1,"[-0.365063, 0.12533, -0.301041, 0.618976, -0.574153, -0.461923, 0.378371, -0.409835, -0.354118, 0.242038, -0.263825, 0.070962, -0.245925, 0.176553, -0.228569, 0.60625, -0.476715, -0.552802, 0.14241, -0.190317, -0.114288, -0.125091, -0.115727, -0.191679, 0.112348, 0.114242, 0.113267, 0.060001, 0.058955, 0.13478, 0.146396, 0.1442, 0.127951, 0.303037, 0.164842, 0.163596, 0.145697, 0.067329, 0.075918, 0.089138, 0.07117, 0.068554, 0.070229, 0.069778, 0.075221, 0.067606, 0.082913, 0.083007]"
N#CCc1nnc(N2CCOCC2)n1-c1ccccc1,"[-0.462435, 0.3425, -0.22854, 0.257531, -0.310084, -0.351451, 0.343123, -0.202816, -0.064796, 0.042214, -0.306223, 0.046174, -0.053896, -0.178407, 0.174564, -0.172395, -0.076382, -0.092346, -0.071618, -0.148818, 0.172756, 0.14849, 0.088049, 0.076022, 0.078276, 0.058013, 0.08295, 0.0531, 0.075317, 0.091277, 0.125625, 0.112331, 0.110821, 0.111583, 0.129489]"
COc1nc(N(C)C)nc(N2CC(=O)N(CC(=O)O)C2=N)n1,"[-0.127303, -0.215433, 0.607218, -0.601419, 0.519676, -0.071345, -0.211843, -0.216501, -0.587824, 0.547349, -0.177842, -0.158733, 0.529861, -0.506854, -0.236484, -0.159728, 0.673303, -0.557697, -0.529524, 0.50198, -0.708859, -0.589083, 0.110389, 0.103977, 0.103281, 0.109842, 0.099447, 0.111271, 0.110444, 0.101662, 0.112732, 0.133758, 0.134047, 0.146331, 0.135033, 0.432914, 0.331958]"
O=S(=O)(c1cccs1)N1CCCC2C=CC=CC12,"[-0.564575, 1.101093, -0.554592, -0.216833, -0.088116, -0.114849, -0.166166, 0.158911, -0.330101, -0.001532, -0.133857, -0.146157, -0.009438, -0.120622, -0.123808, -0.106151, -0.139356, 0.117471, 0.142614, 0.137033, 0.162889, 0.053465, 0.081899, 0.089097, 0.080488, 0.076945, 0.074821, 0.062031, 0.099736, 0.103277, 0.105958, 0.107476, 0.06095]"
CCOc1c(NCCO)c2cc(Cl)ccc2oc1=O,"[-0.365523, 0.108498, -0.219839, -0.051716, 0.149976, -0.380193, -0.009772, 0.095332, -0.55366, -0.066185, -0.170994, 0.142326, -0.136956, -0.130483, -0.171966, 0.237617, -0.24534, 0.512231, -0.520368, 0.115392, 0.117284, 0.110008, 0.062908, 0.065559, 0.273679, 0.069829, 0.084077, 0.047698, 0.051683, 0.376095, 0.128538, 0.131088, 0.143177]"
S(C(=O)C)[C@@H]1N=C(c2ccc(C)cc2)O[C@H]1C=C,"[-0.182016, 0.48933, -0.445966, -0.452947, 0.111701, -0.49371, 0.408176, -0.030697, -0.099202, -0.161121, 0.180887, -0.382364, -0.165558, -0.082495, -0.299086, 0.171666, -0.100858, -0.311002, 0.151826, 0.158951, 0.157797, 0.09619, 0.115318, 0.114265, 0.120351, 0.123569, 0.123839, 0.114764, 0.110636, 0.0694, 0.112309, 0.136323, 0.139724]"
O=C(O)C1CC(O)c2c(Cl)cc(Cl)cc2N1,"[-0.549464, 0.641318, -0.53371, 0.052792, -0.226996, 0.244584, -0.569433, -0.183259, 0.154036, -0.113435, -0.289668, 0.196653, -0.128259, -0.298949, 0.266041, -0.392373, 0.432962, 0.085734, 0.106226, 0.114366, 0.033129, 0.367328, 0.144486, 0.142953, 0.302938]"
CN(Cc1cccnc1Cl)C(=O)[C@@]12CC[C@@](C)(OC1=O)C2(C)C,"[-0.22117, -0.125693, -0.057868, -0.041843, -0.024822, -0.143181, 0.104988, -0.378477, 0.240413, -0.123892, 0.483522, -0.522191, -0.15273, -0.156718, -0.230089, 0.291044, -0.408371, -0.327615, 0.572406, -0.481921, 0.134978, -0.393947, -0.371289, 0.106098, 0.116901, 0.109381, 0.105532, 0.074611, 0.111767, 0.123242, 0.093208, 0.073029, 0.104621, 0.108855, 0.106961, 0.132407, 0.131574, 0.129638, 0.125987, 0.113341, 0.113801, 0.110599, 0.11875, 0.124164]"
CN(C)C=c1sc(=CC(=O)c2cccs2)[nH]c1=O,"[-0.233989, 0.090626, -0.244914, 0.03548, -0.268505, 0.008291, 0.266043, -0.434719, 0.451133, -0.508327, -0.090138, -0.135631, -0.114028, -0.18866, 0.074345, -0.377807, 0.528798, -0.574013, 0.128361, 0.118141, 0.117575, 0.111239, 0.110468, 0.126815, 0.114048, 0.139655, 0.135154, 0.122931, 0.151471, 0.340155]"
NC(=O)C1(NC2CCCC2)CCN(Cc2ccccc2)C1,"[-0.694056, 0.572746, -0.577042, 0.136558, -0.49267, 0.170091, -0.185872, -0.112738, -0.115558, -0.174822, -0.22786, -0.02248, -0.201664, -0.082907, 0.078504, -0.137241, -0.084546, -0.093241, -0.083338, -0.151569, -0.082475, 0.331244, 0.348063, 0.247171, 0.032377, 0.067033, 0.075242, 0.060334, 0.054315, 0.06026, 0.056942, 0.071338, 0.067317, 0.095578, 0.083075, 0.067279, 0.053095, 0.069923, 0.077548, 0.104194, 0.099625, 0.098286, 0.100045, 0.102438, 0.06133, 0.078128]"
Cn1cc(C(=O)OC2CC(c3ccccc3)C2)cn1,"[-0.259682, 0.229804, -0.079269, -0.200114, 0.593666, -0.54115, -0.316205, 0.229918, -0.235583, 0.00569, 0.081392, -0.152854, -0.095872, -0.12039, -0.097757, -0.159903, -0.247154, 0.004847, -0.333762, 0.133388, 0.123769, 0.133624, 0.144159, 0.047473, 0.101275, 0.091407, 0.069435, 0.105123, 0.101733, 0.102661, 0.101451, 0.106356, 0.097886, 0.102659, 0.131982]"
COc1cccc(C(=O)N(C)Cc2cc(C3=CCCN(C)C3)no2)c1,"[-0.133103, -0.213269, 0.271958, -0.244866, -0.056343, -0.165905, -0.000627, 0.477725, -0.533828, -0.135894, -0.228242, -0.097415, 0.22935, -0.335417, 0.169416, 0.003137, -0.109088, -0.141876, -0.030989, -0.174175, -0.227071, -0.054377, -0.270912, -0.083847, -0.237115, 0.097524, 0.110234, 0.097694, 0.119078, 0.110425, 0.114616, 0.101705, 0.113697, 0.11333, 0.115806, 0.110736, 0.170095, 0.103973, 0.088998, 0.089755, 0.046278, 0.070482, 0.097175, 0.101839, 0.075903, 0.079975, 0.059725, 0.13373]"
O=C1O[C@H](C2=C(C)[C@H](OC)CC2=O)[C@H]([C@@H](O)CC(=O)C)C1=C,"[-0.529624, 0.575801, -0.312545, 0.185537, -0.15946, 0.095707, -0.369987, 0.168436, -0.270973, -0.136148, -0.34952, 0.486773, -0.466656, -0.125289, 0.251972, -0.533225, -0.364455, 0.588689, -0.482976, -0.481193, -0.008461, -0.274649, 0.06377, 0.138651, 0.123084, 0.119352, 0.039534, 0.08531, 0.104266, 0.079676, 0.137023, 0.129299, 0.097866, 0.032422, 0.361251, 0.120924, 0.135686, 0.1482, 0.146043, 0.154979, 0.151392, 0.143518]"
Cc1nc(C)c(CC(=O)N2CCC(O)(c3ccccc3C)C2)c(=O)[nH]1,"[-0.448256, 0.494223, -0.517356, 0.327413, -0.403736, -0.16724, -0.259227, 0.510939, -0.5672, -0.162595, -0.005901, -0.215515, 0.327934, -0.568803, -0.071382, -0.135882, -0.108991, -0.096305, -0.163738, 0.12895, -0.38271, -0.110444, 0.521957, -0.588284, -0.406641, 0.152847, 0.152524, 0.141224, 0.130866, 0.13932, 0.128815, 0.11065, 0.119424, 0.077538, 0.065288, 0.096937, 0.10741, 0.376043, 0.102727, 0.104252, 0.103421, 0.107719, 0.115608, 0.114681, 0.117893, 0.080725, 0.095034, 0.327842]"
O=C1NC(=NN=Cc2ccccc2)N/C1=C/c1ccccc1,"[-0.495405, 0.526455, -0.458517, 0.496253, -0.427911, -0.177534, 0.045147, 0.04851, -0.137333, -0.096681, -0.090713, -0.09766, -0.119244, -0.400366, 0.078044, -0.185975, 0.100265, -0.121508, -0.098229, -0.098775, -0.101457, -0.14637, 0.35749, 0.085015, 0.110118, 0.106025, 0.101086, 0.107819, 0.098131, 0.332989, 0.130095, 0.10928, 0.106206, 0.102768, 0.104435, 0.107549]"
COc1ccc(-n2c(C)cc(C)c(C(C)=O)c2=O)cc1,"[-0.136131, -0.211043, 0.261095, -0.229388, -0.123257, 0.14242, -0.162006, 0.309821, -0.415077, -0.352752, 0.262613, -0.384567, -0.30835, 0.536012, -0.464603, -0.504037, 0.480647, -0.54386, -0.135722, -0.202413, 0.111981, 0.099247, 0.097421, 0.123413, 0.131473, 0.139981, 0.143772, 0.139872, 0.133474, 0.136914, 0.138218, 0.115067, 0.124455, 0.148726, 0.140814, 0.123824, 0.131944]"
CC1CN=C2N(C1)c1ccccc1C2(O)c1ccccc1,"[-0.359797, 0.027142, -0.004152, -0.436979, 0.248736, -0.168057, -0.033818, 0.152909, -0.207088, -0.074639, -0.146516, -0.090373, -0.108219, 0.220832, -0.533809, 0.03726, -0.122639, -0.099153, -0.110734, -0.089968, -0.139159, 0.106241, 0.103708, 0.110356, 0.063006, 0.072874, 0.075789, 0.072535, 0.081689, 0.117408, 0.104523, 0.104753, 0.115817, 0.38307, 0.115349, 0.103758, 0.101764, 0.100755, 0.104828]"
O1C(c2ccccc2)(c2ccccc2)COC(C2=NCCN2)C1,"[-0.291771, 0.185111, 0.019757, -0.135756, -0.092512, -0.107105, -0.095996, -0.131973, 0.025839, -0.122304, -0.098551, -0.10554, -0.098142, -0.141554, -0.026341, -0.277315, 0.09361, 0.326649, -0.485138, 0.004919, 0.005325, -0.434599, 0.000808, 0.102001, 0.101595, 0.101531, 0.10374, 0.107747, 0.106093, 0.104697, 0.09927, 0.10259, 0.106979, 0.072127, 0.095392, 0.070545, 0.072194, 0.074227, 0.064734, 0.059286, 0.282478, 0.096702, 0.058651]"
CCOc1cc(OCC)c2c(c1)OC(C)(C)CC2(C)N,"[-0.374175, 0.119081, -0.257108, 0.313667, -0.415133, 0.275602, -0.232667, 0.114976, -0.371538, -0.27419, 0.282073, -0.412637, -0.284176, 0.391717, -0.426194, -0.428725, -0.297244, 0.368575, -0.408864, -0.741943, 0.116616, 0.118099, 0.110986, 0.058282, 0.063505, 0.13731, 0.066875, 0.059788, 0.111802, 0.1178, 0.116794, 0.137396, 0.12406, 0.120097, 0.12157, 0.122872, 0.120301, 0.12639, 0.106596, 0.100815, 0.111737, 0.111399, 0.111834, 0.283354, 0.282626]"
O=C(c1ccc(O)cc1)C[n+]1c(C)n(Cc2oc3c(cccc3)c2)cc1,"[-0.45471, 0.413897, -0.098993, -0.039747, -0.251816, 0.367882, -0.481067, -0.218709, -0.073224, -0.157217, 0.004085, 0.334879, -0.435272, -0.01121, -0.087922, 0.188514, -0.20928, 0.204385, 0.010916, -0.12508, -0.11424, -0.081317, -0.200426, -0.285361, -0.080625, -0.083395, 0.119873, 0.141261, 0.419936, 0.145608, 0.11364, 0.136652, 0.134262, 0.17393, 0.168037, 0.148693, 0.136113, 0.134511, 0.120967, 0.10891, 0.112189, 0.139, 0.171101, 0.169838, 0.170533]"
O=C(O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccn1,"[-0.524811, 0.672088, -0.541988, -0.124408, 0.097751, -0.024446, -0.057014, -0.177285, 0.77175, -0.244415, -0.25379, -0.252946, 0.099825, -0.305221, 0.176509, -0.049829, 0.227704, -0.169562, -0.035479, -0.146432, 0.09582, -0.351876, 0.429192, 0.138764, 0.101594, 0.12325, 0.116351, 0.119529, 0.089374]"
Cc1cc(Br)cc(Br)n1,"[-0.405684, 0.363186, -0.25816, 0.180841, -0.09639, -0.245061, 0.285632, -0.125573, -0.406278, 0.135042, 0.135765, 0.135402, 0.145464, 0.155814]"
OCc1cc(Br)c(O)c(I)c1,"[-0.534903, 0.087437, 0.072516, -0.179846, 0.01513, -0.09848, 0.24737, -0.463363, -0.074438, -0.055592, -0.147952, 0.377968, 0.058513, 0.057325, 0.129778, 0.386018, 0.122519]"
Clc1cc2c3n(c(=O)cc2)CCC2(NC(=O)NC2=O)c3c1,"[-0.12833, 0.140395, -0.180566, 0.025433, 0.119491, -0.12144, 0.500173, -0.560508, -0.242955, -0.055919, -0.022458, -0.215246, 0.13582, -0.515089, 0.698689, -0.583434, -0.511989, 0.529336, -0.488775, -0.043309, -0.168523, 0.135372, 0.1461, 0.124531, 0.105713, 0.089839, 0.115514, 0.119537, 0.351444, 0.372162, 0.128991]"
Nc1nccnc1-c1nc(-c2ccccc2F)no1,"[-0.631801, 0.403812, -0.390112, 0.099627, -0.005578, -0.251939, -0.026497, 0.355726, -0.453013, 0.318665, -0.101028, -0.079719, -0.119859, -0.048891, -0.233285, 0.293376, -0.142624, -0.274451, -0.093005, 0.351786, 0.338397, 0.099529, 0.100659, 0.115386, 0.114013, 0.114046, 0.146781]"
Cc1c(Cl)cc(C(F)(F)F)c(CC(=O)O)c1F,"[-0.358155, 0.016604, 0.116335, -0.094506, -0.171862, -0.143777, 0.767294, -0.239074, -0.240753, -0.25461, 0.01698, -0.34606, 0.692816, -0.525739, -0.552572, 0.197807, -0.126744, 0.129887, 0.132813, 0.130277, 0.141887, 0.142448, 0.142399, 0.426305]"
O=C(CN1CCNC(C(=O)O)C1)c1nccs1,"[-0.442618, 0.435847, -0.157213, -0.168448, -0.057112, -0.003867, -0.427745, 0.001906, 0.627203, -0.546637, -0.554432, -0.067418, 0.050503, -0.313875, 0.037734, -0.208541, 0.111462, 0.087845, 0.104819, 0.070978, 0.085583, 0.057791, 0.051796, 0.257161, 0.094785, 0.420796, 0.073058, 0.09137, 0.118539, 0.168731]"
CCC(CCN)NC(=O)c1cc(F)c(F)c(O)c1F,"[-0.321495, -0.144964, 0.1861, -0.216728, 0.079865, -0.693587, -0.437, 0.551364, -0.544595, -0.141445, -0.2422, 0.188359, -0.127873, 0.058153, -0.10933, 0.119639, -0.434419, 0.170086, -0.111073, 0.102713, 0.094064, 0.094243, 0.077915, 0.091603, 0.04783, 0.093998, 0.082591, 0.051751, 0.022447, 0.279749, 0.277229, 0.294773, 0.149979, 0.410262]"
Cn1c(COc2ccccc2)c(C(=O)O)sc1=O,"[-0.209417, -0.054094, 0.173081, 0.001572, -0.238361, 0.260315, -0.21815, -0.073256, -0.14106, -0.065855, -0.244486, -0.262807, 0.662196, -0.560201, -0.535191, 0.004793, 0.418617, -0.481998, 0.1241, 0.120522, 0.127904, 0.088748, 0.103053, 0.130995, 0.106399, 0.104415, 0.107165, 0.124591, 0.426408]"
COc1cc(C(=O)n2cnc3ccccc3c2=O)cc(OC)c1OC,"[-0.130424, -0.192945, 0.19184, -0.247229, 0.005136, 0.55109, -0.472695, -0.226542, 0.236475, -0.41056, 0.227563, -0.159213, -0.056377, -0.101206, -0.071886, -0.135737, 0.504983, -0.483769, -0.244539, 0.180074, -0.22667, -0.135393, 0.019869, -0.20739, -0.141706, 0.097805, 0.101824, 0.092045, 0.13562, 0.10503, 0.125675, 0.113988, 0.113129, 0.117514, 0.136486, 0.105785, 0.092001, 0.094564, 0.096389, 0.092288, 0.10711]"
COc1ccc(Br)c(C(C)(C)N)c1F,"[-0.130678, -0.20708, 0.125501, -0.174135, -0.147561, 0.082121, -0.153682, -0.10884, 0.38127, -0.429026, -0.401944, -0.679529, 0.141749, -0.115732, 0.099467, 0.091375, 0.10121, 0.137488, 0.119474, 0.114428, 0.113046, 0.110361, 0.122266, 0.115503, 0.121113, 0.282373, 0.289461]"
Cc1nc(Nc2nc(C)c3cc4c(cc3n2)CCC4)[nH]c(=O)c1CC#N,"[-0.400157, 0.338534, -0.555164, 0.569392, -0.431712, 0.535461, -0.469609, 0.356976, -0.412746, -0.104947, -0.165973, 0.065054, 0.101134, -0.236403, 0.254197, -0.505451, -0.163424, -0.110779, -0.163819, -0.428654, 0.529129, -0.564709, -0.221021, -0.15723, 0.333528, -0.486536, 0.137979, 0.137418, 0.134216, 0.338117, 0.140442, 0.142339, 0.141828, 0.112218, 0.131042, 0.090453, 0.091034, 0.071791, 0.070873, 0.087209, 0.086339, 0.306249, 0.142995, 0.132388]"
CCC(=O)N1c2ccccc2COC12C(=O)N(CC)c1ccccc12,"[-0.296891, -0.219243, 0.543272, -0.499203, -0.266967, 0.155863, -0.18138, -0.089068, -0.111689, -0.134802, -0.016272, 0.045094, -0.290164, 0.252916, 0.425466, -0.491236, -0.167742, 0.047617, -0.355828, 0.167328, -0.196216, -0.076619, -0.132039, -0.087902, -0.111855, 0.107442, 0.107408, 0.103793, 0.098846, 0.116593, 0.123562, 0.10985, 0.105844, 0.113078, 0.065907, 0.097876, 0.087435, 0.075406, 0.114816, 0.107496, 0.117573, 0.119708, 0.106447, 0.103162, 0.105318]"
O=c1n(-c2ccccc2)ncc(-n2nnc(C(=O)C)c2C)c1C(C)C,"[-0.503483, 0.431998, 0.026546, 0.143001, -0.15356, -0.082417, -0.100134, -0.081878, -0.161284, -0.184633, -0.045541, 0.094383, 0.036984, -0.128616, -0.205067, -0.091248, 0.521322, -0.486907, -0.466141, 0.19603, -0.398487, -0.081939, 0.116665, -0.362488, -0.371331, 0.133478, 0.110149, 0.108196, 0.110829, 0.120979, 0.129534, 0.152389, 0.14449, 0.150421, 0.153038, 0.146961, 0.140572, 0.053944, 0.117804, 0.116943, 0.10831, 0.103217, 0.11569, 0.121282]"
O=C1N(OC)C2(C(=O)C13CCCCC3)C=CC(C)CC2,"[-0.479453, 0.445379, -0.120615, -0.140698, -0.161861, 0.098171, 0.3866, -0.415342, -0.076002, -0.141835, -0.120568, -0.124122, -0.119912, -0.139783, -0.180396, -0.088813, 0.0774, -0.361702, -0.14897, -0.184816, 0.113177, 0.092247, 0.100548, 0.08401, 0.092286, 0.07584, 0.070023, 0.066135, 0.06609, 0.07247, 0.074776, 0.084648, 0.087623, 0.106066, 0.101598, 0.059554, 0.106327, 0.106871, 0.103771, 0.077553, 0.078767, 0.090312, 0.086645]"
CCC(CC)Oc1cc(C)nc(Cl)c1C(=O)O,"[-0.31968, -0.137731, 0.196393, -0.14466, -0.320752, -0.297973, 0.316686, -0.318136, 0.371569, -0.408197, -0.43222, 0.307653, -0.109912, -0.27239, 0.687778, -0.533896, -0.536957, 0.096403, 0.103255, 0.10395, 0.082477, 0.076242, 0.042992, 0.074958, 0.080591, 0.101874, 0.103269, 0.104351, 0.149793, 0.13563, 0.133595, 0.135788, 0.427256]"
CC1CC2CCCCC2N1c1c(C#N)c(=O)n(C)c(=O)n1C,"[-0.392202, 0.176347, -0.21352, -0.001984, -0.149903, -0.129456, -0.121215, -0.175139, 0.089239, -0.153207, 0.336162, -0.351945, 0.31888, -0.498352, 0.499248, -0.535904, -0.196649, -0.198869, 0.582702, -0.559615, -0.203716, -0.199154, 0.113183, 0.117086, 0.133862, 0.063221, 0.089041, 0.104245, 0.062929, 0.080235, 0.072237, 0.075368, 0.069719, 0.072638, 0.077382, 0.082689, 0.085241, 0.058095, 0.117515, 0.125049, 0.11304, 0.106491, 0.133435, 0.125551]"
O=c1[nH]c(=O)c2c([nH]1)c(=O)nc1n2Cc2ccccc2-1,"[-0.593166, 0.693325, -0.476499, 0.532084, -0.519891, -0.041264, 0.066352, -0.37566, 0.500704, -0.535553, -0.505862, 0.331807, -0.039873, -0.076314, 0.065899, -0.140424, -0.071543, -0.10034, -0.08147, -0.055621, 0.366341, 0.344591, 0.123233, 0.12307, 0.123329, 0.109233, 0.114482, 0.119028]"
O=C(O)c1ccccc1C(=O)C1(c2ccccc2)CC1,"[-0.525991, 0.64005, -0.535838, -0.092362, -0.082216, -0.101003, -0.057478, -0.114827, -0.010037, 0.423535, -0.44735, -0.010567, 0.072789, -0.145586, -0.095484, -0.108118, -0.09095, -0.140569, -0.225326, -0.242341, 0.424519, 0.119345, 0.113534, 0.111, 0.110622, 0.107076, 0.10338, 0.103787, 0.10463, 0.116108, 0.125303, 0.117986, 0.116572, 0.115805]"
Cc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C(N)=O,"[-0.391245, 0.282293, -0.386047, -0.000447, 0.381527, -0.380111, 0.47948, -0.244495, 0.256002, -0.199131, -0.075662, -0.116406, -0.074579, -0.203458, -0.479128, 0.298989, -0.448332, 0.390354, -0.614433, -0.397621, 0.63274, -0.711386, -0.609173, 0.133694, 0.141574, 0.134555, 0.165051, 0.137405, 0.110429, 0.106614, 0.108114, 0.137248, 0.086242, 0.347331, 0.324865, 0.328608, 0.348537]"
NC(=O)C1CCCCN1S(=O)(=O)c1cccnc1Cl,"[-0.712315, 0.591438, -0.553137, 0.002195, -0.162924, -0.122104, -0.152428, -0.009871, -0.323584, 1.112715, -0.545358, -0.557235, -0.195346, -0.020131, -0.14433, 0.13171, -0.347961, 0.296435, -0.083815, 0.351394, 0.342804, 0.091524, 0.091449, 0.086536, 0.074454, 0.071491, 0.085226, 0.080332, 0.084583, 0.082446, 0.117179, 0.133729, 0.102898]"
Cc1ccc(C(C)N2C3CCCC2CC(N)C3)s1,"[-0.361512, 0.088564, -0.207706, -0.171134, -0.020331, 0.142531, -0.390671, -0.26991, 0.133163, -0.186373, -0.102398, -0.185043, 0.133876, -0.230296, 0.228797, -0.731868, -0.229968, -0.010441, 0.122109, 0.131224, 0.121496, 0.126587, 0.122694, 0.061501, 0.109673, 0.112098, 0.114222, 0.039888, 0.056599, 0.074663, 0.063682, 0.057182, 0.064478, 0.071076, 0.040657, 0.07765, 0.074472, 0.010736, 0.279766, 0.283117, 0.07826, 0.076891]"
CCCCc1ccc(-c2noc3nc(C)[nH]c(=O)c23)s1,"[-0.327732, -0.076023, -0.12053, -0.160804, 0.065538, -0.197916, -0.116435, -0.048943, 0.196937, -0.262847, -0.078119, 0.397244, -0.512469, 0.52183, -0.452031, -0.42554, 0.572382, -0.539, -0.301506, 0.028077, 0.099159, 0.098339, 0.09627, 0.0645, 0.064253, 0.072905, 0.071748, 0.097061, 0.092774, 0.135163, 0.130655, 0.16292, 0.145237, 0.162706, 0.344197]"
C=CC1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC,"[-0.319981, -0.063045, 0.036883, -0.265052, 0.576815, -0.543898, -0.251356, -0.124867, 0.292436, -0.409706, -0.353046, 0.293148, -0.408141, -0.268608, 0.579185, -0.546718, -0.251475, -0.124421, 0.141661, 0.125626, 0.089913, 0.077177, 0.101639, 0.104654, 0.098871, 0.137002, 0.122842, 0.14011, 0.30981, 0.136932, 0.139828, 0.121706, 0.101391, 0.103982, 0.098705]"
Cc1ccnc(C2(C)CCCN2Cc2ccccn2)n1,"[-0.411658, 0.361781, -0.268368, 0.14168, -0.399027, 0.348955, 0.18414, -0.406376, -0.181128, -0.130065, -0.021616, -0.218194, -0.100386, 0.250777, -0.179527, -0.037143, -0.169465, 0.0928, -0.394123, -0.415049, 0.132597, 0.135727, 0.133308, 0.133362, 0.088247, 0.121477, 0.108805, 0.120671, 0.074411, 0.08315, 0.072723, 0.077456, 0.047549, 0.057545, 0.084938, 0.06251, 0.115074, 0.105451, 0.116009, 0.080982]"
O=C(O)CC(Cc1ccc(F)cc1F)C(F)(F)F,"[-0.525203, 0.69136, -0.552778, -0.320497, -0.151963, -0.168263, -0.044893, -0.08908, -0.250525, 0.330866, -0.155945, -0.360551, 0.274016, -0.139273, 0.75063, -0.242704, -0.237575, -0.251381, 0.416127, 0.139456, 0.124274, 0.102075, 0.103323, 0.110214, 0.123971, 0.146174, 0.178146]"
COc1c2ccc(C(=O)N3Cc4cncnc4C3)cc2nn1C,"[-0.125504, -0.203875, 0.212631, -0.155758, -0.085837, -0.15612, -0.022605, 0.479006, -0.551661, -0.162456, -0.055256, -0.035699, 0.095342, -0.379115, 0.255266, -0.401087, 0.247678, -0.090048, -0.177447, 0.171252, -0.420707, 0.150783, -0.236533, 0.108346, 0.103407, 0.115459, 0.102237, 0.113483, 0.090881, 0.091205, 0.103583, 0.084679, 0.112715, 0.106716, 0.133561, 0.135128, 0.124368, 0.121982]"
CC(C)(NCC(=O)N1CC(F)CC1C#N)c1ccco1,"[-0.416807, 0.284821, -0.4015, -0.450918, -0.109247, 0.508738, -0.544794, -0.196742, -0.109199, 0.261934, -0.224341, -0.259097, 0.127839, 0.268909, -0.444311, 0.149732, -0.248291, -0.206422, 0.001929, -0.15463, 0.123771, 0.116704, 0.121847, 0.119832, 0.128931, 0.116007, 0.246943, 0.085423, 0.088167, 0.090558, 0.110946, 0.049114, 0.13417, 0.119739, 0.109502, 0.143559, 0.140013, 0.117175]"
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(=NO)[C@H]2S(=O)(=O)C1,"[-0.498097, 0.688194, -0.548702, -0.295136, 0.01997, 0.044046, -0.017486, 0.640062, -0.518542, -0.52153, -0.160101, 0.458223, -0.417476, 0.042636, -0.075177, -0.323433, -0.109215, 1.095005, -0.570895, -0.575812, -0.338515, 0.161249, 0.163877, 0.154126, 0.094085, 0.090173, 0.432415, 0.399044, 0.144583, 0.164431, 0.177999]"
O=c1n(CCC)c(=O)c2nc(C3CC4C(C3)CCC4)[nH]c2n1CCC,"[-0.569572, 0.577615, -0.248731, -0.01081, -0.09928, -0.322314, 0.478341, -0.518208, -0.105127, -0.425793, 0.322456, -0.041022, -0.188028, 0.016971, 0.016407, -0.183138, -0.157084, -0.124416, -0.156337, -0.373016, 0.256501, -0.195451, -0.015117, -0.10405, -0.324779, 0.085336, 0.083657, 0.073701, 0.077099, 0.102743, 0.101328, 0.101023, 0.088344, 0.072662, 0.086915, 0.043815, 0.043845, 0.069935, 0.085313, 0.071169, 0.06823, 0.065678, 0.064186, 0.070755, 0.068564, 0.32164, 0.078134, 0.100011, 0.06929, 0.086172, 0.106894, 0.10737, 0.100171]"
CC(CN(C)C)OC(C)(c1ccccc1)c1ccc(Cl)cc1,"[-0.397735, 0.227692, -0.094636, -0.137664, -0.224466, -0.224046, -0.336087, 0.263319, -0.425979, 0.030441, -0.133896, -0.096741, -0.11219, -0.098079, -0.134247, -0.001992, -0.085326, -0.156369, 0.158981, -0.149388, -0.158119, -0.105667, 0.11259, 0.113812, 0.118336, 0.033173, 0.054895, 0.079542, 0.095353, 0.073435, 0.093529, 0.080918, 0.096876, 0.073229, 0.119694, 0.133439, 0.125494, 0.109424, 0.099698, 0.101227, 0.101061, 0.100936, 0.110774, 0.127503, 0.126582, 0.110674]"
[P+](C12CC3CC(C1)CC(C2)C3)(CO)(CO)CO,"[0.693194, -0.00578, -0.206518, 0.051625, -0.197119, 0.052428, -0.210743, -0.197967, 0.051026, -0.209245, -0.194501, -0.103368, -0.476842, -0.110718, -0.465953, -0.095141, -0.496423, 0.085765, 0.088114, 0.061892, 0.083963, 0.077082, 0.061816, 0.091483, 0.085136, 0.080828, 0.076235, 0.063143, 0.092403, 0.080992, 0.077902, 0.082254, 0.115756, 0.118775, 0.395449, 0.130796, 0.129844, 0.399666, 0.127974, 0.114444, 0.400334]"
CC(C)c1cnc(Br)cc1OC1CC1,"[-0.367865, 0.114196, -0.363729, -0.078214, 0.061165, -0.383934, 0.280809, -0.146293, -0.323504, 0.276456, -0.211559, 0.159081, -0.262161, -0.264067, 0.103119, 0.103933, 0.107925, 0.053331, 0.102408, 0.105972, 0.104598, 0.093468, 0.145689, 0.077202, 0.133453, 0.121974, 0.125772, 0.130775]"
NCC1(CO)CCCCN(Cc2ccccc2)C1,"[-0.681261, 0.020626, 0.051181, 0.082295, -0.54993, -0.165097, -0.121481, -0.145015, -0.028887, -0.154288, -0.077185, 0.084122, -0.156599, -0.095593, -0.107921, -0.091447, -0.134091, -0.089079, 0.28235, 0.271441, 0.036013, 0.054995, 0.038797, 0.052852, 0.303394, 0.070685, 0.073992, 0.069666, 0.063962, 0.067569, 0.066825, 0.066556, 0.054578, 0.082728, 0.064158, 0.104623, 0.101931, 0.100126, 0.10368, 0.10258, 0.072256, 0.053894]"
Ic1c(=O)[nH]c(=O)n(C)c1-c1ccccc1,"[-0.032229, -0.254661, 0.573413, -0.53787, -0.473491, 0.635349, -0.579795, -0.107267, -0.216793, 0.193898, 0.023873, -0.124283, -0.083297, -0.088566, -0.083143, -0.126986, 0.350101, 0.117166, 0.116653, 0.136254, 0.11684, 0.108855, 0.109113, 0.109811, 0.117053]"
Cc1ccccc1C(N)c1nnc(C(O)CO)o1,"[-0.377872, 0.119514, -0.159015, -0.096545, -0.108613, -0.13804, -0.028478, 0.095171, -0.691736, 0.329257, -0.288774, -0.302626, 0.298599, 0.126636, -0.535655, 0.036669, -0.525869, -0.210219, 0.120533, 0.114151, 0.124159, 0.107751, 0.104419, 0.105962, 0.099912, 0.093803, 0.289683, 0.305336, 0.096351, 0.382038, 0.084961, 0.062948, 0.36559]"
Cc1cccc(NC(=O)C(C)n2nncc2CN)c1C,"[-0.369086, 0.10764, -0.184948, -0.091757, -0.197491, 0.181879, -0.403312, 0.516172, -0.52949, 0.035614, -0.376403, 0.059922, -0.144967, -0.22439, -0.136651, 0.065507, 0.016763, -0.682205, 0.007314, -0.359551, 0.118557, 0.11641, 0.116183, 0.103899, 0.103348, 0.125923, 0.266936, 0.094913, 0.123444, 0.128802, 0.139035, 0.14595, 0.099325, 0.081309, 0.290034, 0.290379, 0.122652, 0.116669, 0.125671]"
CCc1c(C(=O)c2ccc(S(C)(=O)=O)cc2)oc2ccc(F)cc12,"[-0.318614, -0.100576, 0.032862, 0.021001, 0.377264, -0.450313, 0.007923, -0.100437, -0.076928, -0.10617, 1.149725, -0.527058, -0.611737, -0.61062, -0.078219, -0.092297, -0.190032, 0.203184, -0.154164, -0.202505, 0.284448, -0.163684, -0.249194, -0.030112, 0.107637, 0.101987, 0.109024, 0.090302, 0.091371, 0.126104, 0.125234, 0.191717, 0.179382, 0.179808, 0.1241, 0.119776, 0.142632, 0.146399, 0.150777]"
CCOC(=O)C1=C(NC(=O)Nc2ccc(OCC)cc2)C(C)=NC1C,"[-0.365347, 0.119006, -0.268419, 0.576442, -0.567728, -0.282305, 0.190117, -0.41098, 0.668546, -0.541545, -0.46337, 0.213907, -0.167959, -0.197967, 0.24519, -0.257379, 0.121053, -0.366724, -0.233131, -0.177591, 0.284659, -0.398681, -0.419476, 0.186922, -0.369957, 0.115862, 0.115282, 0.116683, 0.06634, 0.06636, 0.293849, 0.324945, 0.127712, 0.129887, 0.05617, 0.054616, 0.117112, 0.11647, 0.112283, 0.118428, 0.121574, 0.144156, 0.119048, 0.140881, 0.077423, 0.117246, 0.113062, 0.117331]"
CC12CCC(C(CN3CCCCC3)C1=O)C2(C)C,"[-0.362899, 0.020947, -0.172109, -0.164801, -0.071989, -0.144036, -0.044897, -0.214782, -0.013793, -0.148434, -0.106226, -0.141373, -0.026138, 0.427835, -0.463868, 0.159476, -0.368824, -0.384373, 0.11128, 0.10994, 0.113261, 0.088817, 0.08631, 0.075996, 0.077833, 0.069662, 0.097485, 0.06775, 0.052682, 0.048482, 0.046083, 0.077202, 0.071497, 0.06353, 0.062714, 0.067213, 0.067453, 0.03431, 0.066295, 0.107012, 0.112172, 0.10672, 0.112911, 0.113174, 0.112502]"
CC(C)N(C)c1nc(N)c(C#N)c(C(C#N)Cc2ccccc2)c1C#N,"[-0.388815, 0.203939, -0.392843, -0.08207, -0.223306, 0.338901, -0.503069, 0.473048, -0.623198, -0.210562, 0.282924, -0.444373, 0.115449, -0.037484, 0.295316, -0.432017, -0.19152, 0.096013, -0.147684, -0.091176, -0.104851, -0.090277, -0.148466, -0.190575, 0.281428, -0.460062, 0.111726, 0.115874, 0.121628, 0.056727, 0.125004, 0.120153, 0.11046, 0.119104, 0.111878, 0.120273, 0.343195, 0.354724, 0.117748, 0.104689, 0.11068, 0.113163, 0.106097, 0.102225, 0.105415, 0.104568]"
C#CCSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C,"[-0.390451, 0.036342, -0.114096, -0.036254, 0.047455, 0.065219, -0.37492, 0.077089, -0.384267, 0.32269, -0.222961, 0.493675, -0.506953, -0.184024, -0.204917, 0.57393, -0.557913, -0.158165, -0.203645, 0.248851, 0.141654, 0.141787, 0.123876, 0.116752, 0.124249, 0.100471, 0.12177, 0.117246, 0.126907, 0.113975, 0.130594, 0.114032]"
O=C(NN1CCOCC1)C12CC3CC(C1)CC(C2)C3,"[-0.54615, 0.504318, -0.370147, -0.043877, -0.106236, 0.041122, -0.295439, 0.040949, -0.103569, 0.032149, -0.203162, 0.049758, -0.192661, 0.043187, -0.201955, -0.187876, 0.041223, -0.197098, -0.194525, 0.266228, 0.06597, 0.093766, 0.078396, 0.056012, 0.055463, 0.078271, 0.066356, 0.090997, 0.083656, 0.070417, 0.046369, 0.071867, 0.070423, 0.047547, 0.070927, 0.084698, 0.069281, 0.071254, 0.047938, 0.081146, 0.080152, 0.072869, 0.069986]"
Cc1n[nH]c(SCc2ncnn2-c2ccc(F)cc2)n1,"[-0.409504, 0.399525, -0.367106, -0.160592, 0.261228, -0.03009, -0.220694, 0.301865, -0.453944, 0.157083, -0.319968, 0.069507, 0.139051, -0.127074, -0.205383, 0.298537, -0.163827, -0.208603, -0.139331, -0.51163, 0.138517, 0.141492, 0.138475, 0.326129, 0.139177, 0.131808, 0.126066, 0.127353, 0.149945, 0.148859, 0.123128]"
CC(C)NCC(O)CCOC1CC2CCC1(C)C2(C)C,"[-0.383938, 0.247218, -0.388165, -0.456239, -0.042271, 0.234193, -0.588721, -0.244952, 0.068451, -0.281779, 0.150058, -0.235273, -0.026089, -0.158166, -0.184013, 0.079088, -0.367201, 0.158483, -0.379851, -0.374829, 0.108433, 0.100776, 0.109688, 0.012046, 0.104981, 0.110578, 0.112261, 0.241385, 0.06618, 0.066518, 0.020628, 0.376921, 0.097322, 0.088922, 0.040831, 0.045205, 0.025376, 0.077839, 0.084508, 0.060943, 0.070278, 0.068143, 0.072239, 0.075422, 0.104089, 0.105565, 0.105738, 0.104407, 0.104673, 0.099785, 0.103993, 0.106093, 0.102229]"
O=C(C1CCC1)N1CCC(Oc2nnc(-c3ccccc3)o2)CC1,"[-0.558078, 0.482344, -0.096314, -0.149418, -0.127319, -0.145659, -0.192721, -0.013874, -0.229926, 0.217945, -0.272704, 0.540053, -0.395619, -0.280913, 0.312577, -0.00349, -0.116645, -0.095932, -0.085812, -0.094853, -0.102334, -0.25809, -0.221591, -0.025277, 0.083066, 0.07996, 0.078622, 0.075612, 0.071919, 0.076559, 0.08265, 0.073916, 0.096248, 0.107891, 0.103041, 0.061324, 0.117586, 0.111637, 0.106163, 0.112369, 0.113009, 0.106194, 0.09546, 0.083737, 0.076687]"
COc1ccc(C)cc1-c1c(C2CC2C)noc1N,"[-0.132248, -0.196019, 0.203123, -0.237432, -0.147214, 0.130667, -0.36984, -0.199814, 0.020332, -0.256059, 0.180621, -0.087084, -0.26796, 0.032501, -0.338424, -0.322844, -0.131396, 0.39619, -0.655696, 0.109932, 0.094897, 0.094107, 0.115255, 0.106982, 0.114119, 0.111505, 0.114244, 0.109205, 0.098147, 0.114045, 0.115944, 0.078214, 0.104507, 0.101337, 0.104854, 0.350046, 0.341256]"
Cc1ccc(C2(CC(=O)O)CCCN(C)C2=O)cc1,"[-0.376035, 0.15485, -0.154254, -0.141588, 0.053379, 0.022686, -0.320915, 0.711786, -0.563366, -0.557749, -0.175999, -0.142754, -0.01948, -0.116378, -0.213481, 0.449813, -0.561562, -0.135288, -0.158057, 0.117018, 0.117241, 0.11685, 0.10615, 0.111121, 0.13713, 0.125493, 0.417094, 0.082571, 0.091114, 0.080319, 0.07413, 0.051335, 0.083399, 0.103223, 0.100302, 0.120357, 0.104897, 0.104651]"
CC(C)(C)n1ncn(CCOc2cccc(C#N)c2)c1=O,"[-0.418525, 0.360814, -0.419756, -0.40625, -0.064346, -0.306863, 0.064122, -0.139305, -0.037625, 0.034042, -0.23986, 0.272292, -0.219159, -0.053426, -0.151722, 0.068032, 0.28236, -0.448864, -0.22789, 0.513581, -0.586706, 0.123248, 0.119981, 0.125647, 0.124394, 0.118032, 0.122122, 0.119846, 0.128262, 0.117997, 0.136626, 0.09978, 0.108024, 0.081744, 0.072669, 0.130512, 0.118641, 0.125647, 0.151882]"
CCOCC1CCCN(C(=O)C(CC)c2c(C)noc2C)C1,"[-0.363718, 0.11159, -0.285736, 0.02544, -0.021712, -0.151744, -0.142626, -0.022152, -0.183922, 0.465865, -0.551516, -0.083439, -0.093365, -0.323731, -0.161616, 0.241567, -0.389242, -0.317367, -0.094291, 0.243113, -0.396568, -0.042083, 0.112053, 0.10779, 0.111128, 0.040326, 0.040157, 0.048067, 0.049152, 0.06832, 0.075396, 0.074443, 0.084622, 0.077178, 0.075443, 0.065451, 0.071942, 0.080751, 0.072485, 0.102375, 0.10501, 0.102316, 0.13422, 0.140319, 0.127265, 0.134777, 0.147091, 0.136836, 0.082238, 0.070102]"
S=P(c1ccccc1)(c1ccccc1)c1c(C)nn(C)c1,"[-0.648218, 0.68098, -0.113344, -0.077, -0.09039, -0.081396, -0.089567, -0.083996, -0.114644, -0.078676, -0.091475, -0.080967, -0.096799, -0.082692, -0.320289, 0.260853, -0.381298, -0.389319, 0.225951, -0.252568, -0.053525, 0.10665, 0.107929, 0.102895, 0.104348, 0.099725, 0.107783, 0.109001, 0.106263, 0.108902, 0.103073, 0.135642, 0.125088, 0.124621, 0.131971, 0.125072, 0.124958, 0.134458]"
CC1(C)[C@H]2CC[C@]1(C(=O)Oc1ccccc1)c1nc(C#N)c(C#N)nc12,"[-0.397047, 0.19807, -0.386833, -0.107716, -0.150069, -0.160176, -0.113741, 0.602454, -0.490865, -0.29037, 0.257597, -0.193085, -0.072403, -0.114714, -0.074444, -0.198351, 0.183366, -0.280007, 0.133988, 0.254888, -0.367651, 0.138848, 0.253462, -0.366332, -0.300924, 0.201561, 0.112099, 0.127101, 0.123842, 0.114672, 0.126201, 0.127919, 0.114107, 0.100527, 0.096504, 0.104498, 0.102443, 0.129056, 0.111034, 0.107805, 0.109887, 0.132802]"
CCOc1ccccc1C(CC(=O)N1CCOCC1(C)C)NC(C)=O,"[-0.362049, 0.113853, -0.224103, 0.214056, -0.245179, -0.075819, -0.135972, -0.12478, -0.067808, 0.160097, -0.325213, 0.533383, -0.559507, -0.227459, -0.065979, 0.044728, -0.292526, -0.014379, 0.2811, -0.412202, -0.417885, -0.462629, 0.64602, -0.484128, -0.611277, 0.11187, 0.11689, 0.11928, 0.057512, 0.059254, 0.117377, 0.103897, 0.103207, 0.106415, 0.06955, 0.101436, 0.127945, 0.105416, 0.075804, 0.058321, 0.06847, 0.059324, 0.086382, 0.125013, 0.122616, 0.112105, 0.123352, 0.123323, 0.12157, 0.287534, 0.147428, 0.150447, 0.153917]"
COC1OC2C(CO)OC(N3C=NC4C(N)=NC=NC34)C2O1,"[-0.12314, -0.307426, 0.501469, -0.370028, 0.099758, 0.103437, 0.054318, -0.546213, -0.342968, 0.230098, -0.264274, 0.20295, -0.444879, -0.007671, 0.470819, -0.601941, -0.571391, 0.277066, -0.487271, 0.211997, 0.08181, -0.345251, 0.109051, 0.08657, 0.082925, 0.033826, 0.080064, 0.059306, 0.061051, 0.066947, 0.382876, 0.070546, 0.104337, 0.104267, 0.3524, 0.359064, 0.079644, 0.057001, 0.088855]"
CS(=O)(=O)c1ccc(-c2cnc(N)nn2)cc1,"[-0.527427, 1.143099, -0.601649, -0.602564, -0.11658, -0.076213, -0.115328, 0.062568, 0.06484, 0.094741, -0.419354, 0.548365, -0.663451, -0.315271, -0.125031, -0.127351, -0.075365, 0.176062, 0.176893, 0.185834, 0.125361, 0.11487, 0.104526, 0.367588, 0.363057, 0.114722, 0.123059]"
O=C(CC1CCCO1)Nc1ccn(Cc2cccc3cccnc23)n1,"[-0.562237, 0.59601, -0.344494, 0.234772, -0.198666, -0.155872, 0.075369, -0.337978, -0.445045, 0.314439, -0.335388, -0.067514, 0.182304, -0.087141, 0.013417, -0.11982, -0.091243, -0.13694, 0.027634, -0.078982, -0.15725, 0.111708, -0.357624, 0.153472, -0.431053, 0.130664, 0.123955, 0.04169, 0.085212, 0.093335, 0.081398, 0.074571, 0.053494, 0.037534, 0.330122, 0.146208, 0.131317, 0.110859, 0.094927, 0.111791, 0.113049, 0.112809, 0.118769, 0.122699, 0.083718]"
O=C1CC(c2ccccc2)S(=O)(=O)c2ccccc2N1,"[-0.556536, 0.589411, -0.282768, -0.149422, 0.080963, -0.135853, -0.089716, -0.096969, -0.089498, -0.134313, 1.052668, -0.570259, -0.585249, -0.198308, -0.057757, -0.107161, -0.042178, -0.183964, 0.240481, -0.444953, 0.118537, 0.147032, 0.132059, 0.114056, 0.108293, 0.106547, 0.107485, 0.100507, 0.124783, 0.118601, 0.112316, 0.135353, 0.335814]"
NC(=O)CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1,"[-0.693357, 0.64468, -0.588001, -0.279269, 0.001509, 0.266298, -0.447958, 0.15759, -0.161325, -0.109974, -0.099976, -0.172624, 0.120383, -0.285986, 1.137516, -0.51949, -0.514844, -0.133794, -0.069594, -0.081467, -0.048055, -0.070839, -0.084315, 0.327704, 0.346643, 0.137817, 0.163088, 0.124566, 0.107858, 0.107359, 0.129246, 0.116128, 0.114402, 0.113709, 0.121786, 0.122587]"
BrCC(=O)NCCn1c(=O)c2nc[nH]c2nc1,"[-0.136322, -0.224602, 0.563308, -0.541584, -0.424134, 0.015013, -0.063209, -0.138662, 0.460715, -0.524, -0.075108, -0.384975, 0.17012, -0.310805, 0.305038, -0.460265, 0.215216, 0.151925, 0.149239, 0.299318, 0.088651, 0.096339, 0.101079, 0.103082, 0.123197, 0.338684, 0.102742]"
CN(Cc1ccccc1)C12CC3CC(CC(C3)O1)C2,"[-0.224856, -0.240528, -0.069331, 0.092086, -0.163039, -0.101836, -0.120597, -0.100583, -0.150998, 0.372128, -0.273929, 0.058834, -0.19766, 0.06016, -0.238114, 0.214227, -0.237737, -0.363029, -0.281347, 0.104157, 0.08071, 0.096643, 0.084472, 0.052773, 0.108437, 0.105646, 0.105856, 0.103434, 0.10776, 0.090543, 0.094404, 0.052033, 0.076823, 0.074905, 0.051329, 0.087263, 0.082811, 0.045947, 0.082277, 0.088114, 0.096278, 0.093533]"
CCCCN1C(Cl)=Nc2ccccc2S1(=O)=O,"[-0.327152, -0.066637, -0.16427, -0.012542, -0.280812, 0.420792, -0.084012, -0.510721, 0.270005, -0.153977, -0.056389, -0.103133, -0.06898, -0.208176, 1.159892, -0.547824, -0.541928, 0.101735, 0.098215, 0.101455, 0.068346, 0.065228, 0.074635, 0.088893, 0.094886, 0.090923, 0.131814, 0.115547, 0.118866, 0.125321]"
CC1COCC(C)N1CCSc1ccccc1F,"[-0.381408, 0.132405, -0.00717, -0.279063, -0.009573, 0.145439, -0.383823, -0.247254, -0.050137, -0.164715, -0.093088, -0.053436, -0.116898, -0.112243, -0.082139, -0.222668, 0.251531, -0.151298, 0.107707, 0.108663, 0.106317, 0.05145, 0.049659, 0.079335, 0.081705, 0.045753, 0.049831, 0.105773, 0.108296, 0.110951, 0.052858, 0.069247, 0.123055, 0.102973, 0.113281, 0.107206, 0.108912, 0.142565]"
CC(=O)Nc1cccc(-n2cnnc2SC2CC(C)OC(C)C2)c1,"[-0.477637, 0.644797, -0.594486, -0.445291, 0.251314, -0.189878, -0.048488, -0.192798, 0.192765, -0.084661, 0.075985, -0.264709, -0.296044, 0.20718, -0.117575, 0.072637, -0.23809, 0.25952, -0.399105, -0.342542, 0.254494, -0.409294, -0.256328, -0.266106, 0.156211, 0.157658, 0.140957, 0.325151, 0.124674, 0.112931, 0.128934, 0.133731, 0.08386, 0.096902, 0.097861, 0.023045, 0.121405, 0.115808, 0.116661, 0.040175, 0.112048, 0.11647, 0.120282, 0.10605, 0.090061, 0.143466]"
COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(O)cc1C(N)CC2,"[-0.130988, -0.182491, 0.180718, -0.326347, 0.102101, -0.141955, 0.13586, -0.171841, -0.123077, 0.006014, -0.203958, -0.138822, 0.018336, -0.047134, -0.215168, 0.354863, -0.525976, 0.219689, -0.468592, -0.220287, 0.052097, 0.172123, -0.705848, -0.164637, -0.160703, 0.109255, 0.098822, 0.09987, 0.119013, 0.099619, 0.095535, 0.092245, 0.10171, 0.084983, 0.090142, 0.107392, 0.127184, 0.390473, 0.124385, 0.033712, 0.284219, 0.291006, 0.082672, 0.080313, 0.090752, 0.082723]"
O=c1ccn([C@@H]2O[C@H](OCP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"[-0.572349, 0.598092, -0.350207, 0.122073, -0.225742, 0.241198, -0.340788, 0.292999, -0.261368, -0.268551, 1.33332, -0.818438, -0.683682, -0.652358, 0.100994, -0.554606, 0.120277, -0.559525, 0.637319, -0.557536, -0.481751, 0.176682, 0.14141, 0.096367, 0.072147, 0.154456, 0.147921, 0.365925, 0.383779, 0.094067, 0.376094, 0.087114, 0.41688, 0.367789]"
N#Cc1c(SCCC(N)=O)nc2c(c1C(F)(F)F)CCCC2,"[-0.415537, 0.27181, -0.040508, 0.185078, -0.070094, -0.117103, -0.263922, 0.653194, -0.735461, -0.575962, -0.353448, 0.259324, 0.021916, -0.140402, 0.76323, -0.24293, -0.227199, -0.240529, -0.170511, -0.122022, -0.121892, -0.199556, 0.10825, 0.106717, 0.123219, 0.124022, 0.355441, 0.349611, 0.095701, 0.092491, 0.080979, 0.077723, 0.077168, 0.078333, 0.106507, 0.106361]"
Cc1cccc(OCc2nnc(SCCC(C)(C)C#N)o2)c1,"[-0.372561, 0.191857, -0.209659, -0.066471, -0.233652, 0.268844, -0.236166, -0.030795, 0.340841, -0.28355, -0.305035, 0.295792, -0.020242, -0.128707, -0.175762, 0.205793, -0.386592, -0.388157, 0.275339, -0.462281, -0.202836, -0.315707, 0.118257, 0.118887, 0.119256, 0.108737, 0.105784, 0.13268, 0.11126, 0.105361, 0.109285, 0.108381, 0.100829, 0.099171, 0.129649, 0.130789, 0.128175, 0.130899, 0.127754, 0.130254, 0.124296]"
O=c1[nH]cccc1CC(O)(c1ccccc1)c1ccccc1,"[-0.601291, 0.494971, -0.308346, 0.08305, -0.222761, -0.062889, -0.044524, -0.246546, 0.284735, -0.567098, 0.005657, -0.123258, -0.093958, -0.105372, -0.095681, -0.138413, 0.024703, -0.105588, -0.09807, -0.110545, -0.095022, -0.131501, 0.318121, 0.104243, 0.123231, 0.106645, 0.111117, 0.095927, 0.377998, 0.10721, 0.105328, 0.101098, 0.101978, 0.100235, 0.113055, 0.099715, 0.098402, 0.097205, 0.09624]"
COC(=O)c1scc(C#N)c1-n1c(C)ccc1C,"[-0.121549, -0.257342, 0.588298, -0.491759, -0.230547, 0.210552, -0.167122, -0.029941, 0.299279, -0.424594, 0.164672, -0.120566, 0.183999, -0.388445, -0.264955, -0.268245, 0.183322, -0.386788, 0.114993, 0.105288, 0.108301, 0.180386, 0.136399, 0.120595, 0.117589, 0.132148, 0.133602, 0.137492, 0.115417, 0.119519]"
CC(=O)C(C)(C)OC(=O)Nc1nc2ccccc2s1,"[-0.472208, 0.480631, -0.453816, 0.29204, -0.432533, -0.432253, -0.348036, 0.736525, -0.54321, -0.445936, 0.350451, -0.463859, 0.192493, -0.163242, -0.100246, -0.112017, -0.124665, -0.027985, -0.014613, 0.143718, 0.147273, 0.15872, 0.13343, 0.133725, 0.139819, 0.136973, 0.135044, 0.142866, 0.353558, 0.124167, 0.106746, 0.108326, 0.118112]"
Cn1c(Oc2cccc(Cl)c2)cc(=O)n(C)c1=O,"[-0.199843, -0.181122, 0.413614, -0.224034, 0.275764, -0.210679, -0.041417, -0.181796, 0.177493, -0.125214, -0.266511, -0.513672, 0.554715, -0.547852, -0.195382, -0.205461, 0.582163, -0.563883, 0.11758, 0.133769, 0.117507, 0.13817, 0.120353, 0.134778, 0.162192, 0.173765, 0.112977, 0.126757, 0.11527]"
COc1cc(OC)c2c(c1C)C(C(=O)O)OC2=O,"[-0.131493, -0.22992, 0.250773, -0.358844, 0.303984, -0.179961, -0.135064, -0.247578, 0.00597, 0.006219, -0.352822, 0.044609, 0.638416, -0.525955, -0.529312, -0.305459, 0.587702, -0.510579, 0.09317, 0.112066, 0.096674, 0.142767, 0.11855, 0.101942, 0.102814, 0.119889, 0.124765, 0.118426, 0.10998, 0.428269]"
S=c1nc2n(n1C(=O)c1ccc(F)cc1)cccc2,"[-0.450688, 0.33918, -0.486823, 0.332914, 0.099471, -0.1429, 0.516245, -0.471553, -0.071066, -0.058232, -0.22062, 0.320273, -0.160766, -0.223726, -0.061537, 0.020366, -0.174381, -0.008427, -0.200071, 0.115435, 0.148533, 0.148171, 0.124286, 0.14954, 0.139103, 0.124132, 0.15314]"
O=C1O[C@@H]2C(=C1C)[C@H](O)C1=C(C=O)[C@@H]3[C@H]([C@]1(C)C2)C3,"[-0.512429, 0.546777, -0.319128, 0.163209, -0.06422, -0.030601, -0.346353, 0.219849, -0.523791, -0.086723, -0.045943, 0.350076, -0.430507, -0.066192, -0.089006, 0.167004, -0.383958, -0.241667, -0.252845, 0.075736, 0.130538, 0.124958, 0.128537, 0.08341, 0.371055, 0.038532, 0.101048, 0.099601, 0.122847, 0.114291, 0.108326, 0.10472, 0.105574, 0.121094, 0.116181]"
N=C(N)c1ccccc1-n1ccnc1C[C@H](N)C(=O)O,"[-0.74573, 0.501865, -0.672656, -0.091342, -0.110218, -0.092083, -0.076223, -0.152805, 0.153759, -0.083152, -0.133865, -0.039379, -0.448727, 0.302918, -0.252198, 0.083696, -0.656543, 0.629033, -0.55696, -0.547509, 0.303383, 0.335499, 0.319712, 0.117746, 0.110968, 0.111868, 0.124488, 0.136911, 0.119044, 0.129903, 0.106341, 0.087954, 0.269505, 0.29497, 0.419828]"
COC(=O)C(NS(C)(=O)=O)(c1cccn1C)C(F)(F)F,"[-0.122875, -0.220439, 0.550183, -0.476157, -0.044752, -0.577415, 1.276242, -0.529397, -0.593976, -0.589524, 0.027401, -0.220422, -0.208846, -0.104083, 0.073285, -0.240558, 0.713522, -0.22352, -0.249231, -0.216793, 0.112887, 0.116804, 0.113463, 0.322406, 0.184453, 0.199656, 0.186535, 0.134302, 0.130441, 0.119812, 0.116902, 0.114231, 0.125463]"
CCOc1cccc(OC(C(N)CC)C(F)(F)F)c1,"[-0.363189, 0.117031, -0.248399, 0.298623, -0.294828, -0.036388, -0.259819, 0.290028, -0.235359, -0.077882, 0.168016, -0.703064, -0.119675, -0.326627, 0.728623, -0.249144, -0.246412, -0.241659, -0.362107, 0.115639, 0.115907, 0.112861, 0.058252, 0.060783, 0.11815, 0.107379, 0.132374, 0.098232, 0.058485, 0.291432, 0.284471, 0.080496, 0.078532, 0.095884, 0.103443, 0.107499, 0.14241]"
Cc1csc2nc(-c3ccco3)c(Br)n12,"[-0.392439, 0.246185, -0.306852, 0.077879, 0.222202, -0.426098, 0.056347, 0.172114, -0.241246, -0.20344, 0.028473, -0.135225, 0.031043, -0.031103, -0.081537, 0.132171, 0.131583, 0.146313, 0.177496, 0.133546, 0.147596, 0.114991]"
O=C(C1=CC2(CCNCC2)c2ccccc21)N1CCCC1,"[-0.583858, 0.484286, -0.076942, -0.169653, 0.13152, -0.199499, 0.019517, -0.440964, 0.016377, -0.198431, 0.018096, -0.13824, -0.105912, -0.109006, -0.14328, 0.028938, -0.169524, -0.014107, -0.134839, -0.137261, -0.007011, 0.128764, 0.084344, 0.08474, 0.063836, 0.064389, 0.226738, 0.06043, 0.052641, 0.080704, 0.087557, 0.098913, 0.102091, 0.104778, 0.111157, 0.058274, 0.063296, 0.076784, 0.082556, 0.081543, 0.075831, 0.064682, 0.075744]"
Cc1ccc(O)c(CN(C)C(C)(C)c2ccc3c(c2)OCO3)n1,"[-0.400592, 0.284365, -0.181828, -0.197501, 0.220758, -0.472497, 0.137204, -0.082373, -0.19225, -0.22669, 0.258393, -0.40189, -0.406728, 0.029851, -0.159046, -0.205433, 0.148293, 0.1558, -0.23787, -0.26099, 0.223561, -0.261258, -0.402832, 0.121578, 0.120857, 0.122682, 0.120425, 0.126814, 0.393623, 0.055525, 0.088883, 0.098891, 0.090245, 0.076311, 0.110365, 0.119524, 0.124591, 0.110706, 0.114082, 0.116546, 0.10784, 0.135441, 0.130726, 0.07149, 0.074409]"
Cc1occc1C(=O)N1CC2COCC(C1)N2C(C)C,"[-0.402479, 0.264713, -0.169479, 0.011497, -0.222918, -0.191378, 0.501346, -0.566438, -0.158175, -0.092912, 0.070379, 0.005537, -0.2724, 0.006199, 0.072593, -0.085408, -0.283516, 0.214017, -0.389575, -0.394183, 0.145266, 0.135827, 0.13259, 0.121299, 0.151387, 0.077267, 0.084529, 0.070058, 0.040155, 0.072802, 0.070859, 0.053829, 0.06686, 0.098666, 0.076459, 0.037312, 0.112485, 0.105728, 0.106099, 0.108699, 0.105307, 0.109096]"
CCN(CC)CC(=O)n1c(C(C)=O)nc2ccccc12,"[-0.352443, 0.009811, -0.178435, 0.025124, -0.357397, -0.177623, 0.55081, -0.478681, -0.181628, 0.222346, 0.496172, -0.470631, -0.436034, -0.421299, 0.149663, -0.154985, -0.105392, -0.095564, -0.163937, 0.103423, 0.108054, 0.105482, 0.1061, 0.065604, 0.049059, 0.068848, 0.049245, 0.100731, 0.112177, 0.110475, 0.096116, 0.118641, 0.154408, 0.149924, 0.165442, 0.128278, 0.108548, 0.109998, 0.10957]"
CCCn1nc(C(C)C)cc(CCC(=O)O)c1=O,"[-0.325231, -0.097982, -0.049328, 0.077953, -0.286938, 0.17337, 0.063868, -0.358487, -0.361372, -0.170806, 0.002704, -0.126312, -0.283289, 0.687455, -0.572612, -0.560904, 0.387117, -0.533792, 0.104948, 0.097602, 0.100911, 0.083967, 0.079746, 0.087408, 0.095455, 0.066569, 0.113867, 0.108803, 0.105501, 0.110463, 0.115144, 0.105416, 0.135746, 0.104283, 0.099078, 0.123238, 0.120051, 0.37639]"
Cn1c(SCC(N)=O)nnc1-c1nc(-c2ccccc2)no1,"[-0.222201, 0.012153, 0.179389, -0.001221, -0.281897, 0.639727, -0.691167, -0.587842, -0.255977, -0.224564, 0.124337, 0.33247, -0.436983, 0.299226, 0.014686, -0.106471, -0.094639, -0.080182, -0.09598, -0.101978, -0.258722, -0.085052, 0.131465, 0.1364, 0.126168, 0.159446, 0.153434, 0.309499, 0.34979, 0.111845, 0.111982, 0.10587, 0.112659, 0.114333]"
CC(C(=O)O)N(C(=O)OC(C)(C)C)c1cscn1,"[-0.364748, 0.042413, 0.629321, -0.554172, -0.52757, -0.254271, 0.68206, -0.546258, -0.351726, 0.456503, -0.440334, -0.43917, -0.423015, 0.313705, -0.331631, 0.091607, 0.006149, -0.335578, 0.120054, 0.122156, 0.115036, 0.111839, 0.421397, 0.12832, 0.124125, 0.12791, 0.128059, 0.126603, 0.127427, 0.123606, 0.122915, 0.123438, 0.178226, 0.1456]"
O=C(O)c1ccccc1Cn1ccnc1C(F)(F)F,"[-0.511671, 0.642462, -0.542659, -0.134203, -0.107714, -0.093429, -0.053326, -0.139721, 0.086458, -0.087348, 0.018362, -0.100249, -0.029831, -0.365632, 0.026584, 0.73974, -0.244143, -0.24574, -0.224865, 0.414894, 0.114042, 0.114637, 0.111738, 0.109315, 0.110605, 0.120322, 0.145602, 0.12577]"
Cc1ccc(Nc2cc(C)n3c(=O)n(C(C)C)nc3n2)cc1F,"[-0.360322, 0.03045, -0.12073, -0.208919, 0.248071, -0.380049, 0.448546, -0.385062, 0.360186, -0.410453, -0.245905, 0.533903, -0.56204, -0.075901, 0.218801, -0.391166, -0.385844, -0.416487, 0.428269, -0.529157, -0.329065, 0.252204, -0.150842, 0.120421, 0.124466, 0.121297, 0.117165, 0.122573, 0.314764, 0.146529, 0.148955, 0.150693, 0.141738, 0.057017, 0.117802, 0.122814, 0.115261, 0.12041, 0.115706, 0.114921, 0.15898]"
CCOc1ccccc1-n1c(Cc2ccc(O)cc2)n[nH]c1=O,"[-0.379227, 0.121104, -0.238164, 0.201929, -0.232452, -0.064894, -0.121005, -0.13299, 0.080472, -0.219936, 0.296224, -0.244313, 0.072884, -0.120521, -0.215399, 0.325159, -0.507939, -0.250479, -0.10675, -0.349078, -0.276567, 0.59432, -0.606052, 0.114329, 0.123406, 0.119389, 0.061568, 0.071716, 0.12293, 0.107173, 0.106779, 0.126477, 0.107257, 0.125601, 0.097303, 0.129069, 0.396289, 0.12453, 0.106049, 0.333807]"
O=c1cc[nH]cc1NCc1csc2ccccc12,"[-0.554042, 0.36898, -0.331733, 0.071866, -0.225804, -0.09512, 0.051853, -0.354237, -4.4e-05, 0.023431, -0.225564, 0.024052, 0.012238, -0.137535, -0.097368, -0.108111, -0.121617, 0.015062, 0.14126, 0.10699, 0.324129, 0.109164, 0.261299, 0.069646, 0.066005, 0.164233, 0.119406, 0.108039, 0.107015, 0.106508]"
C/C=C1\CN2CCc3c([nH]c4ccccc34)C2C=C1CCO,"[-0.322386, -0.085206, -0.007173, -0.064809, -0.239361, -0.022412, -0.151326, -0.081179, 0.101365, -0.339676, 0.166576, -0.204168, -0.114645, -0.133099, -0.13995, -0.036111, 0.081948, -0.225307, 0.06224, -0.221072, 0.130034, -0.558784, 0.113568, 0.110548, 0.112779, 0.085228, 0.079022, 0.076561, 0.073809, 0.039959, 0.087859, 0.079325, 0.315332, 0.117749, 0.098756, 0.096599, 0.106507, 0.065467, 0.107866, 0.091731, 0.082215, 0.063295, 0.03262, 0.367703]"
Cc1ccc(Cc2c(C)nc(C)n3c(CN)nnc23)cc1,"[-0.372442, 0.150749, -0.164342, -0.156193, 0.098049, -0.173106, -0.073507, 0.26521, -0.391293, -0.463343, 0.434925, -0.43734, -0.149653, 0.223198, -0.003105, -0.661492, -0.291243, -0.31363, 0.236272, -0.143485, -0.158809, 0.114486, 0.115852, 0.115587, 0.10632, 0.102331, 0.104174, 0.095855, 0.133295, 0.126951, 0.125849, 0.152138, 0.146325, 0.145298, 0.086469, 0.086295, 0.287572, 0.288727, 0.102041, 0.109012]"
Cc1cccc(NS(=O)(=O)C2=CC(C(=O)N3CCCC3)=NC2)c1C,"[-0.372424, 0.113373, -0.180871, -0.085748, -0.204414, 0.180392, -0.548989, 1.171934, -0.551802, -0.568148, -0.124805, -0.121682, 0.157784, 0.41826, -0.56125, -0.118157, -0.015574, -0.141571, -0.137492, -0.022023, -0.296202, -0.048258, 0.010759, -0.358097, 0.118304, 0.119163, 0.12026, 0.10614, 0.106552, 0.125914, 0.326603, 0.155947, 0.06972, 0.077525, 0.078924, 0.084682, 0.077044, 0.084847, 0.06791, 0.06404, 0.140505, 0.120846, 0.121233, 0.124064, 0.114782]"
COc1ccc(NC(=O)CC2(C(=O)O)CC3C=CC2C3)cc1,"[-0.133846, -0.216368, 0.246356, -0.190659, -0.175227, 0.206439, -0.408446, 0.586836, -0.559871, -0.306853, 0.005022, 0.623909, -0.539239, -0.550927, -0.210201, 0.034328, -0.15829, -0.145938, -0.014207, -0.196285, -0.171725, -0.222546, 0.111382, 0.096576, 0.096529, 0.132838, 0.124134, 0.320482, 0.134904, 0.12739, 0.381259, 0.092715, 0.092494, 0.06947, 0.114479, 0.120471, 0.079114, 0.087891, 0.081997, 0.110569, 0.123046]"
S(=O)(=O)(c1ccccc1)c1c2c([nH]c1C(=O)OCC)cccc2,"[1.073093, -0.577156, -0.569276, -0.098279, -0.086496, -0.086714, -0.074016, -0.088052, -0.073712, -0.240405, 0.015449, 0.187507, -0.283629, 0.051812, 0.542999, -0.522423, -0.264795, 0.126436, -0.367583, -0.197732, -0.084865, -0.116032, -0.123622, 0.113632, 0.110214, 0.108711, 0.112134, 0.116348, 0.33909, 0.07041, 0.071542, 0.104549, 0.116422, 0.121405, 0.130165, 0.108252, 0.108881, 0.125736]"
CC1CCCN(C(=O)N2CCCC2C(=O)O)C1C,"[-0.364689, 0.024677, -0.154555, -0.148442, -0.010787, -0.263051, 0.571981, -0.56453, -0.261601, -0.006713, -0.139655, -0.153517, -0.005337, 0.647148, -0.553023, -0.5622, 0.16237, -0.403287, 0.104699, 0.103152, 0.09949, 0.054508, 0.075147, 0.067672, 0.075914, 0.07935, 0.062912, 0.071787, 0.071302, 0.054716, 0.087575, 0.084118, 0.093051, 0.097067, 0.087675, 0.419857, 0.056127, 0.105584, 0.116699, 0.116811]"
O1O[C@]23[C@H]4O[C@@]1(C)CC[C@H]2[C@H](C)CC[C@H]3[C@@](O)(C)[C@H](O)O4,"[-0.19894, -0.166402, 0.119674, 0.307073, -0.367814, 0.478756, -0.450856, -0.267136, -0.142123, -0.084696, 0.054409, -0.361763, -0.164702, -0.136123, -0.122175, 0.260394, -0.575142, -0.411826, 0.33317, -0.607181, -0.363625, 0.052315, 0.14965, 0.142525, 0.140491, 0.109095, 0.10795, 0.0763, 0.087332, 0.079387, 0.044795, 0.105799, 0.103318, 0.1056, 0.080478, 0.068426, 0.0848, 0.07775, 0.090602, 0.377442, 0.125849, 0.11987, 0.126404, 0.047595, 0.363256]"
O1c2c(ccc(O)c2)-c2nc3c(c(C#C)c2C1)cc(O)cc3,"[-0.236806, 0.271256, -0.138886, -0.057839, -0.262044, 0.36358, -0.491813, -0.389223, 0.19711, -0.387325, 0.177513, 0.014765, 0.056926, 7.2e-05, -0.325052, -0.044473, 0.046232, -0.27217, 0.3311, -0.502088, -0.223856, -0.126346, 0.10683, 0.13493, 0.40165, 0.154018, 0.248288, 0.086338, 0.077031, 0.129725, 0.408818, 0.12979, 0.12195]"
CC(C)(C)OC(=O)N1CCCCC12CC(O)OC2=O,"[-0.435889, 0.451402, -0.422569, -0.435912, -0.344594, 0.657388, -0.541923, -0.287019, -0.01803, -0.151303, -0.114404, -0.196935, 0.123589, -0.334131, 0.422023, -0.573985, -0.354376, 0.561142, -0.49973, 0.122238, 0.127308, 0.130651, 0.121961, 0.122026, 0.123082, 0.129949, 0.127184, 0.121191, 0.068448, 0.089834, 0.085493, 0.081339, 0.080178, 0.072883, 0.095132, 0.100516, 0.125364, 0.127477, 0.068527, 0.374477]"
CCOC(=O)c1nc2ncccn2c1I,"[-0.375591, 0.128756, -0.291244, 0.596896, -0.500116, 0.032585, -0.442167, 0.427693, -0.378101, 0.141587, -0.206046, 0.071397, -0.034985, -0.02624, 0.00656, 0.123747, 0.116279, 0.11185, 0.07106, 0.070028, 0.097485, 0.143374, 0.115194]"
O=C(CSc1ccccc1F)N1CCCS1(=O)=O,"[-0.531765, 0.56721, -0.28821, -0.054155, -0.083798, -0.080803, -0.109366, -0.051834, -0.226695, 0.26829, -0.157092, -0.348358, -0.010547, -0.120825, -0.302273, 1.202563, -0.562586, -0.564679, 0.169135, 0.129561, 0.12023, 0.117021, 0.112296, 0.144407, 0.081669, 0.080353, 0.110142, 0.079558, 0.15912, 0.15143]"
O=C1N(c2c3c(cnc2)cccc3)C(=O)c2c1cccc2,"[-0.462166, 0.505623, -0.278956, 0.112597, 0.023911, 0.026862, 0.068189, -0.324039, 0.005483, -0.126992, -0.093667, -0.074701, -0.119595, 0.500301, -0.461309, -0.070656, -0.067714, -0.06765, -0.074578, -0.077478, -0.071396, 0.090414, 0.108256, 0.11573, 0.11203, 0.113443, 0.107168, 0.121676, 0.116749, 0.117112, 0.125353]"
O=C(O)C(c1ccccc1)n1ncc2ccccc12,"[-0.520603, 0.649292, -0.534581, -0.075094, 0.05827, -0.130327, -0.085411, -0.098022, -0.086044, -0.144343, 0.04938, -0.28989, -0.040948, -0.018117, -0.119061, -0.124029, -0.079391, -0.171388, 0.102266, 0.425071, 0.120034, 0.110633, 0.105075, 0.106475, 0.107094, 0.112463, 0.128292, 0.113443, 0.104507, 0.104519, 0.120438]"
CC1(C)c2cc(O)ccc2C[C@@H](S(C)(=O)=O)[C@@H]1N,"[-0.380878, 0.134503, -0.380651, 0.031748, -0.271549, 0.325226, -0.513382, -0.26522, -0.118627, 0.027878, -0.17969, -0.188578, 1.158872, -0.528318, -0.613442, -0.622801, 0.154882, -0.684194, 0.116442, 0.111732, 0.113268, 0.117788, 0.109715, 0.107978, 0.130696, 0.406414, 0.126634, 0.109477, 0.089888, 0.095974, 0.110616, 0.172307, 0.175886, 0.19181, 0.05963, 0.281811, 0.286155]"
COC(n1nc2ccccc2n1)n1nnc2ccccc12,"[-0.122359, -0.258348, 0.314191, 0.203596, -0.296515, 0.126456, -0.14611, -0.090324, -0.09169, -0.14768, 0.134951, -0.342882, -0.042542, -0.068799, -0.244359, 0.103472, -0.126018, -0.104229, -0.070806, -0.167223, 0.090309, 0.085961, 0.114226, 0.095897, 0.092831, 0.126239, 0.111782, 0.112514, 0.126208, 0.131304, 0.110779, 0.111598, 0.127568]"
CCOC(=O)C(C(C)C)C(N)Cc1ccc(F)cc1,"[-0.367224, 0.125157, -0.284052, 0.606464, -0.557518, -0.213715, 0.128109, -0.374227, -0.367906, 0.190599, -0.708335, -0.227753, 0.089135, -0.121782, -0.232144, 0.294624, -0.17221, -0.232095, -0.116714, 0.117338, 0.116287, 0.116576, 0.064092, 0.064575, 0.101264, 0.045889, 0.11277, 0.105366, 0.107609, 0.103033, 0.105966, 0.1128, 0.019915, 0.270494, 0.278053, 0.093172, 0.097416, 0.114906, 0.139898, 0.140794, 0.113375]"
COc1cccc(OC)c1-c1csc2nnc(C(C)N)n12,"[-0.12976, -0.201659, 0.252299, -0.27394, -0.016941, -0.277962, 0.248778, -0.198479, -0.129137, -0.207301, 0.190561, -0.266353, 0.083657, 0.1857, -0.31886, -0.298119, 0.194374, 0.188963, -0.377094, -0.695705, -0.098864, 0.099339, 0.099526, 0.112992, 0.122229, 0.108716, 0.125034, 0.100075, 0.101878, 0.112653, 0.185745, 0.048748, 0.119099, 0.110378, 0.12142, 0.289, 0.289012]"
s1c2nc(C)c(C(=O)NN=C3SCC(=O)N3CC=C)n2cc1,"[0.084185, 0.21343, -0.475638, 0.243322, -0.391552, -0.158133, 0.499713, -0.521794, -0.261437, -0.227671, 0.199913, -0.060502, -0.270991, 0.540428, -0.516347, -0.168482, -0.010582, -0.055484, -0.320354, 0.020556, -0.014886, -0.232789, 0.127207, 0.147561, 0.128531, 0.260811, 0.16072, 0.161696, 0.102696, 0.094701, 0.101395, 0.136009, 0.13685, 0.151018, 0.175903]"
CCn1cc(C)c(-c2ccc(OC)c(O)c2)c(C#N)c1=O,"[-0.353827, 0.016772, -0.054657, -0.007756, 0.021271, -0.358197, 0.075225, 0.061513, -0.14233, -0.216534, 0.150241, -0.189093, -0.132477, 0.231687, -0.477297, -0.280483, -0.172648, 0.307237, -0.454509, 0.455656, -0.559282, 0.121964, 0.121508, 0.108729, 0.096368, 0.082519, 0.116326, 0.12064, 0.11946, 0.119189, 0.112904, 0.120125, 0.110822, 0.098898, 0.095742, 0.399417, 0.134876]"
CC(C)=Cc1nc(C(F)(F)F)c(C(=O)O)s1,"[-0.402224, 0.304839, -0.394182, -0.309519, 0.247423, -0.319899, 0.03073, 0.758488, -0.241954, -0.242965, -0.241431, -0.203773, 0.646396, -0.498946, -0.530311, 0.06656, 0.13367, 0.125126, 0.134754, 0.1229, 0.13808, 0.129138, 0.130863, 0.416236]"
CC(C(=O)O)C1=NC2CCCN=C2N1C(C)(C)CO,"[-0.331831, -0.170199, 0.671753, -0.553249, -0.527916, 0.351332, -0.49403, 0.090649, -0.151997, -0.14929, 0.026578, -0.425022, 0.300089, -0.227952, 0.284872, -0.408524, -0.410396, 0.027791, -0.521377, 0.1242, 0.132047, 0.123402, 0.103602, 0.371017, 0.086174, 0.08376, 0.085117, 0.072447, 0.07793, 0.063798, 0.058839, 0.126589, 0.114365, 0.116941, 0.118094, 0.124539, 0.126347, 0.061678, 0.074671, 0.373161]"
CC(=O)N/C=C\[S@@+](O)C1=C(C(=O)O)N2C(=O)[C@@H](C(C)(C)O)[C@H]2C1,"[-0.505019, 0.657864, -0.498063, -0.358636, 0.217369, -0.396111, 0.658649, -0.531763, -0.131731, 0.068672, 0.620885, -0.472696, -0.512421, -0.221985, 0.539048, -0.411491, -0.233804, 0.438067, -0.443612, -0.449245, -0.574137, 0.130875, -0.190493, 0.168172, 0.169816, 0.181522, 0.320148, 0.134399, 0.178462, 0.442139, 0.39138, 0.138924, 0.124911, 0.135784, 0.130005, 0.129695, 0.129814, 0.134512, 0.391231, 0.089034, 0.109312, 0.100519]"
CC(C)(C)OC(=O)N1CC2(CNCc3ccsc32)C1,"[-0.433022, 0.450951, -0.423747, -0.436484, -0.359709, 0.678891, -0.591418, -0.255428, -0.071903, 0.088891, -0.035547, -0.418474, -0.004554, 0.028883, -0.169403, -0.190377, 0.048133, -0.081865, -0.075214, 0.128191, 0.125599, 0.120835, 0.122331, 0.121425, 0.121464, 0.118363, 0.129174, 0.123138, 0.086841, 0.090204, 0.083456, 0.049254, 0.249545, 0.07687, 0.052086, 0.127788, 0.150703, 0.088642, 0.085484]"
Cc1oc(Br)cc1C(C(=O)O)C1CCCC1,"[-0.398161, 0.233082, -0.19638, 0.187693, -0.07995, -0.290456, -0.049705, -0.160373, 0.67864, -0.550691, -0.559021, 0.027862, -0.155966, -0.112926, -0.11283, -0.162017, 0.146528, 0.132711, 0.128634, 0.166426, 0.100957, 0.419783, 0.063078, 0.070969, 0.07414, 0.062926, 0.06276, 0.063685, 0.062355, 0.072089, 0.074159]"
S(c1nc2oc3c(c2c2nncn12)CC(C)(C)SC3)C,"[-0.025348, 0.287552, -0.42568, 0.346184, -0.194576, 0.178136, -0.020217, -0.184725, 0.286716, -0.3085, -0.230351, 0.06715, -0.098365, -0.199386, 0.237927, -0.395069, -0.386152, -0.179553, -0.203443, -0.338989, 0.134829, 0.106807, 0.103187, 0.113963, 0.118368, 0.120408, 0.121352, 0.118664, 0.127457, 0.14541, 0.120723, 0.145839, 0.164593, 0.145089]"
S(=O)(=O)(Nc1ccc(F)cc1)C1=C(C(=O)OCC)CCCC1,"[1.149436, -0.562062, -0.538201, -0.549206, 0.232291, -0.159467, -0.210804, 0.279463, -0.169867, -0.215456, -0.159682, -0.126482, -0.020034, 0.577515, -0.502533, -0.307756, 0.13204, -0.376023, -0.145991, -0.119958, -0.119347, -0.141423, 0.306662, 0.134188, 0.142598, 0.141997, 0.12127, 0.066991, 0.071673, 0.116042, 0.120536, 0.122605, 0.103344, 0.100142, 0.077622, 0.079756, 0.081718, 0.075469, 0.088969, 0.101966]"
OC1Cc2ccccc2C2(CCN(CCc3ccccc3)CC2)O1,"[-0.596713, 0.42943, -0.291765, 0.088287, -0.156979, -0.103402, -0.109957, -0.123303, -0.044427, 0.286891, -0.249832, -0.016102, -0.223576, -0.028474, -0.197278, 0.114755, -0.159241, -0.099085, -0.118208, -0.094769, -0.163765, -0.018757, -0.22275, -0.387245, 0.392007, 0.025337, 0.110458, 0.108842, 0.108977, 0.102777, 0.104821, 0.095081, 0.101218, 0.088477, 0.060458, 0.072933, 0.068537, 0.048107, 0.083705, 0.088071, 0.107648, 0.102688, 0.102264, 0.100861, 0.106643, 0.043244, 0.063392, 0.097014, 0.102707]"
CCC(CO)n1cc2c(c1-c1ccccc1)c(=O)n(C)c(=O)n2C,"[-0.322594, -0.138716, 0.067839, 0.076477, -0.539324, -0.001611, -0.232754, 0.112657, -0.280166, 0.110341, 0.046938, -0.127929, -0.09109, -0.09661, -0.091195, -0.116319, 0.511489, -0.538906, -0.189649, -0.201128, 0.567163, -0.590424, -0.132877, -0.194154, 0.105899, 0.099833, 0.111948, 0.081276, 0.084152, 0.06535, 0.078722, 0.051963, 0.366463, 0.129965, 0.107346, 0.102205, 0.102297, 0.106934, 0.114173, 0.109555, 0.11183, 0.120906, 0.106123, 0.128644, 0.106958]"
CC1N(Cc2ccccc2)CCCN1Cc1ccccc1,"[-0.411207, 0.236683, -0.250038, -0.072676, 0.087884, -0.15682, -0.097548, -0.113748, -0.095901, -0.139875, -0.019185, -0.176248, -0.0201, -0.242777, -0.073824, 0.08535, -0.141835, -0.093731, -0.113545, -0.09212, -0.143664, 0.11441, 0.108458, 0.112581, 0.040417, 0.078343, 0.04662, 0.104601, 0.100821, 0.099295, 0.099862, 0.102973, 0.066867, 0.063237, 0.081421, 0.076543, 0.038653, 0.068575, 0.069187, 0.07148, 0.10026, 0.099895, 0.102715, 0.099176, 0.098533]"
P(=O)(OCC)(OCC)[C@@H]1C(=O)O[C@@H]2[C@H]1CCCC2,"[1.229164, -0.747761, -0.426489, 0.153388, -0.360179, -0.43512, 0.154514, -0.371642, -0.424113, 0.617771, -0.527395, -0.307346, 0.184429, -0.010725, -0.155358, -0.119831, -0.112816, -0.190827, 0.072243, 0.053164, 0.121218, 0.115607, 0.109113, 0.062615, 0.070801, 0.121927, 0.120073, 0.104024, 0.159591, 0.045134, 0.078211, 0.079181, 0.086164, 0.066352, 0.068123, 0.071792, 0.064379, 0.087614, 0.09301]"
N#Cc1c(N)nc2sc3c(=O)cc(O)[nH]c3c2c1-c1cccs1,"[-0.441452, 0.284059, -0.166052, 0.455156, -0.644202, -0.439472, 0.20173, 0.068869, -0.207429, 0.458707, -0.553439, -0.48405, 0.488921, -0.50208, -0.344534, 0.194552, -0.14129, 0.11302, -0.038863, -0.152189, -0.111257, -0.179754, 0.106305, 0.356725, 0.354533, 0.17268, 0.423516, 0.291305, 0.141501, 0.134729, 0.159758]"
Cc1nc(SCC(=O)O)[nH]c(=O)c1CC(C)C,"[-0.396903, 0.313535, -0.473542, 0.3652, -0.066053, -0.291956, 0.708769, -0.555649, -0.549005, -0.401047, 0.530721, -0.566377, -0.172743, -0.174023, 0.130143, -0.365677, -0.362895, 0.137709, 0.125603, 0.137952, 0.173768, 0.150462, 0.427597, 0.348366, 0.080881, 0.091765, 0.037593, 0.098813, 0.101491, 0.10734, 0.098165, 0.108586, 0.101409]"
Cn1c(=C(C#N)C#N)sc(=Cc2cc(Cl)cc(Cl)c2)c1=O,"[-0.211187, -0.061315, 0.142636, -0.121663, 0.281998, -0.41465, 0.287714, -0.428015, 0.054888, -0.106872, -0.067965, 0.136234, -0.209958, 0.183111, -0.109272, -0.220014, 0.184413, -0.107189, -0.214392, 0.485378, -0.459458, 0.129761, 0.140017, 0.132497, 0.147105, 0.139339, 0.151797, 0.13506]"
S(=O)(=O)(N)c1sc2sc(N3CCOCC3)cc2c1,"[1.249269, -0.581749, -0.588871, -0.812595, -0.2285, 0.130289, -0.085392, 0.033861, 0.117647, -0.168177, -0.070783, 0.040256, -0.292174, 0.039531, -0.066952, -0.285752, 0.072, -0.120331, 0.356438, 0.356736, 0.089812, 0.071628, 0.078791, 0.056121, 0.056161, 0.080924, 0.071337, 0.095287, 0.150739, 0.154448]"
O=c1cc(C2CCC2)ncn1Cc1cc2ccccc2nc1Cl,"[-0.5636, 0.51367, -0.372928, 0.295695, -0.028853, -0.157563, -0.133745, -0.152924, -0.453093, 0.22817, -0.141771, -0.052146, -0.025274, -0.119093, 0.026983, -0.134717, -0.095354, -0.075525, -0.166145, 0.217202, -0.399092, 0.260568, -0.08754, 0.154006, 0.075244, 0.077518, 0.083646, 0.073403, 0.072222, 0.078347, 0.082499, 0.098034, 0.105054, 0.120178, 0.129219, 0.11504, 0.111498, 0.112032, 0.129137]"
O=C(O)c1ccc(CC(C(=O)O)c2ccccc2)o1,"[-0.514565, 0.600692, -0.541016, 0.007361, -0.165941, -0.252024, 0.262659, -0.222323, -0.144142, 0.659297, -0.552542, -0.544202, 0.08923, -0.147572, -0.084905, -0.105542, -0.093507, -0.148369, -0.148186, 0.416247, 0.149264, 0.162622, 0.125278, 0.118627, 0.107183, 0.430009, 0.112265, 0.103481, 0.105418, 0.106914, 0.10829]"
CC(c1ncno1)N(C)CCOc1ccc(Cl)cc1,"[-0.375721, 0.064587, 0.361099, -0.44205, 0.162502, -0.232916, -0.092984, -0.192184, -0.22475, -0.055462, 0.047917, -0.248462, 0.256254, -0.219887, -0.1324, 0.125819, -0.159787, -0.138524, -0.192599, 0.120118, 0.12537, 0.118666, 0.090786, 0.143034, 0.108263, 0.078922, 0.101774, 0.07413, 0.076518, 0.066976, 0.075044, 0.122479, 0.128814, 0.126658, 0.131996]"
FC(F)(F)c1c([N+]([O-])=O)ccc(NC(=O)C(O)(CC)CC)c1,"[-0.249259, 0.766353, -0.245299, -0.241412, -0.122456, 0.033206, 0.573423, -0.396645, -0.366523, -0.081332, -0.165523, 0.288845, -0.397726, 0.474196, -0.4892, 0.211805, -0.524977, -0.152061, -0.302878, -0.172909, -0.312328, -0.182901, 0.140612, 0.146879, 0.302917, 0.368812, 0.080677, 0.082269, 0.098952, 0.100221, 0.107927, 0.081728, 0.087359, 0.102712, 0.106263, 0.106029, 0.142243]"
CCOC(=O)C1=C(c2ccccc2)C(C)N(C)CC1C(=O)OCC,"[-0.357643, 0.125626, -0.274337, 0.575798, -0.536681, -0.128344, 0.022918, 0.066332, -0.135961, -0.091243, -0.107234, -0.087992, -0.133129, 0.129993, -0.383177, -0.186051, -0.229135, -0.043952, -0.146583, 0.590087, -0.535212, -0.291841, 0.126618, -0.364805, 0.114503, 0.107803, 0.112125, 0.061268, 0.065782, 0.110197, 0.102906, 0.101492, 0.102419, 0.109014, 0.045585, 0.116584, 0.110655, 0.117487, 0.078849, 0.102992, 0.103342, 0.08424, 0.061334, 0.107715, 0.065616, 0.065972, 0.114535, 0.117763, 0.115768]"
CN(C)CC1CN(C(=O)c2cc(F)ccc2F)CC12CCOCC2,"[-0.225196, -0.127232, -0.22868, -0.061861, -0.05873, -0.063886, -0.144042, 0.485037, -0.562389, -0.114237, -0.225583, 0.289699, -0.165173, -0.197685, -0.19047, 0.251509, -0.149599, -0.079405, 0.111819, -0.226531, 0.075137, -0.317536, 0.078522, -0.220891, 0.101412, 0.096556, 0.075083, 0.076508, 0.096905, 0.099513, 0.046327, 0.071146, 0.069946, 0.073299, 0.069421, 0.155497, 0.146931, 0.148351, 0.075518, 0.088611, 0.087119, 0.094789, 0.046247, 0.062145, 0.063086, 0.036954, 0.09147, 0.094567]"
CCc1noc(CN(C)C(=O)C2CC3CCCCC3N2)n1,"[-0.314973, -0.14743, 0.348015, -0.295402, -0.088423, 0.391272, -0.138509, -0.114731, -0.223235, 0.448912, -0.569295, 0.059458, -0.201519, -0.003088, -0.155545, -0.125056, -0.119392, -0.184332, 0.143391, -0.438221, -0.50148, 0.109394, 0.110798, 0.105199, 0.107754, 0.108287, 0.120121, 0.10973, 0.122393, 0.102068, 0.105645, 0.067483, 0.089997, 0.094991, 0.046848, 0.070676, 0.07151, 0.065272, 0.064392, 0.059004, 0.069022, 0.074331, 0.068558, 0.028999, 0.257113]"
O=C(O)C1CCc2cc(F)ccc2N1C(=O)CCS,"[-0.532718, 0.641584, -0.538248, -0.004775, -0.160045, -0.149652, 0.051463, -0.277661, 0.279448, -0.173058, -0.218942, -0.164766, 0.131944, -0.274838, 0.563785, -0.475496, -0.281697, -0.079943, -0.239701, 0.428959, 0.09162, 0.100625, 0.097968, 0.091739, 0.09639, 0.138481, 0.141655, 0.086384, 0.124213, 0.141908, 0.11483, 0.104491, 0.144054]"
CC(C)(C)OC(=O)N1CC(Sc2ccccc2)CC1C(=O)O,"[-0.424378, 0.451896, -0.439597, -0.43893, -0.350575, 0.675444, -0.58122, -0.246294, -0.062385, 0.021547, -0.165093, 0.073473, -0.140903, -0.088134, -0.098727, -0.087915, -0.133202, -0.18737, -0.002168, 0.649655, -0.536297, -0.555233, 0.122948, 0.121804, 0.122317, 0.125842, 0.12115, 0.126687, 0.128235, 0.12395, 0.127654, 0.075444, 0.099612, 0.082182, 0.114223, 0.109079, 0.104126, 0.108332, 0.113498, 0.103638, 0.109672, 0.104429, 0.421586]"
CN(C)CC12COCC1CN(C(=O)C1CC=CC1)C2,"[-0.232777, -0.116041, -0.228235, -0.083946, 0.064832, 0.00356, -0.304152, 0.039541, -0.063085, -0.054875, -0.191538, 0.480078, -0.549997, -0.082213, -0.132933, -0.115915, -0.129298, -0.138987, -0.081664, 0.099035, 0.076143, 0.096227, 0.102544, 0.098515, 0.077101, 0.069839, 0.055444, 0.071219, 0.054569, 0.066421, 0.042823, 0.075325, 0.06945, 0.079928, 0.078782, 0.079082, 0.087095, 0.104119, 0.106894, 0.079776, 0.083022, 0.071432, 0.092857]"
COC(=O)C(C)(NCC1CC1)c1c(F)cccc1F,"[-0.126324, -0.247857, 0.551656, -0.498285, 0.179362, -0.416312, -0.467041, 0.0117, -0.025547, -0.239514, -0.241588, -0.205129, 0.283386, -0.140123, -0.263006, -0.031432, -0.258151, 0.284406, -0.138897, 0.105445, 0.111305, 0.10451, 0.130657, 0.124174, 0.130493, 0.248216, 0.058146, 0.059395, 0.082198, 0.106254, 0.11257, 0.108571, 0.106444, 0.141112, 0.115078, 0.14413]"
CC(Oc1ccccc1)C(=O)NCCc1csc(-n2cccn2)n1,"[-0.392093, 0.120035, -0.264802, 0.274938, -0.249325, -0.070304, -0.144657, -0.073755, -0.219013, 0.507411, -0.552537, -0.41948, 0.041719, -0.211808, 0.24027, -0.296724, 0.074937, 0.222427, 0.131302, -0.047983, -0.226318, 0.026153, -0.309455, -0.429918, 0.119949, 0.133471, 0.127382, 0.053796, 0.121931, 0.105361, 0.102084, 0.10421, 0.132414, 0.305235, 0.086087, 0.072221, 0.105751, 0.103739, 0.178057, 0.141671, 0.14899, 0.12663]"
COC(=O)C1(C(F)(F)F)N=C2C=CC=CN2C(c2cccs2)=N1,"[-0.126427, -0.217101, 0.552799, -0.491605, 0.09396, 0.708965, -0.2345, -0.238075, -0.231371, -0.523289, 0.390513, -0.208799, -0.02016, -0.19119, 0.038639, -0.117928, 0.366325, -0.091329, -0.122308, -0.114748, -0.176724, 0.128858, -0.444507, 0.114065, 0.109828, 0.110607, 0.144783, 0.123113, 0.130803, 0.107895, 0.13649, 0.132392, 0.160027]"
O=C(OC1=C(/C=C/C)C(=O)c2c(cccc2)C1=O)C,"[-0.515653, 0.693129, -0.273018, 0.115235, -0.068119, -0.162624, 0.023349, -0.342194, 0.406527, -0.423222, -0.052453, -0.044612, -0.079115, -0.076199, -0.072696, -0.087098, 0.346568, -0.416597, -0.499928, 0.109393, 0.10193, 0.122718, 0.115134, 0.120656, 0.119176, 0.113914, 0.113863, 0.117334, 0.162615, 0.15986, 0.172127]"
Cc1nn(C)c2c1N(C(=O)c1ncoc1-c1cccs1)CCS2,"[-0.373974, 0.176007, -0.39229, 0.185959, -0.241747, -0.040747, -0.022669, -0.144546, 0.468738, -0.500666, -0.031713, -0.376866, 0.214896, -0.163632, 0.167435, -0.064573, -0.138411, -0.114222, -0.191565, 0.1399, -0.010662, -0.158067, -0.072725, 0.121693, 0.117756, 0.132097, 0.136652, 0.112417, 0.117832, 0.125748, 0.130002, 0.126093, 0.154821, 0.086656, 0.075748, 0.112176, 0.136447]"
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@@H]2[C@H]2C3=C[C@@]12CCCC3,"[-0.52043, 0.561697, -0.282535, 0.215896, -0.172786, -0.081695, -0.109725, -0.080987, -0.168411, 0.567551, -0.521498, -0.198115, -0.17657, 0.074372, -0.153363, -0.158919, 0.116205, -0.136658, 0.083409, -0.241524, 0.098732, -0.167788, -0.12232, -0.110741, -0.166915, 0.124538, 0.109018, 0.106057, 0.107423, 0.127524, 0.095503, 0.124179, 0.125429, 0.098386, 0.082289, 0.1344, 0.081427, 0.081432, 0.068873, 0.076688, 0.064788, 0.072413, 0.084655, 0.088094]"
O=C1O[C@H]2[C@](OC(=O)C)(CC=C)[C@]1(O)OC[C@H]2O,"[-0.459977, 0.477674, -0.268256, 0.049685, 0.159472, -0.326099, 0.702377, -0.514887, -0.507904, -0.230442, -0.005903, -0.343678, 0.283606, -0.510497, -0.30907, -0.016558, 0.153175, -0.54197, 0.107783, 0.157652, 0.167968, 0.158896, 0.109487, 0.128221, 0.092432, 0.138143, 0.132515, 0.405552, 0.074353, 0.101418, 0.049489, 0.385342]"
O=S(=O)(CC1=NCCCC1)c1ccccc1F,"[-0.570572, 1.110677, -0.570497, -0.395409, 0.321771, -0.390011, 0.019294, -0.162269, -0.105089, -0.227906, -0.239886, -0.051319, -0.11964, -0.034137, -0.222113, 0.309673, -0.14552, 0.155387, 0.155638, 0.06689, 0.076423, 0.074193, 0.077185, 0.072507, 0.0738, 0.100603, 0.110166, 0.12841, 0.119126, 0.116106, 0.14652]"
O=C1/C(=C/c2nc(C)oc2)CCC/C1=C\c1nc(C)oc1,"[-0.490069, 0.376574, -0.017405, -0.132464, 0.150329, -0.485897, 0.464906, -0.441286, -0.192198, -0.034492, -0.156672, -0.12038, -0.153473, -0.01967, -0.133012, 0.148626, -0.486003, 0.467288, -0.443271, -0.192432, -0.035548, 0.123959, 0.157276, 0.152478, 0.153525, 0.131031, 0.087384, 0.076041, 0.081, 0.081572, 0.086828, 0.074745, 0.124829, 0.152157, 0.157562, 0.153786, 0.132375]"
NS(=O)(=O)c1ccnc(S(N)(=O)=O)c1OC1CC1,"[-0.789634, 1.244172, -0.577882, -0.572528, -0.139544, -0.101044, 0.097304, -0.282477, -0.035853, 1.225376, -0.771865, -0.589864, -0.576118, 0.231408, -0.258427, 0.16225, -0.2644, -0.272202, 0.366492, 0.366122, 0.130288, 0.108596, 0.360314, 0.349064, 0.077861, 0.120435, 0.137399, 0.134287, 0.120469]"
FC(F)(F)CN1CCC(NC2CC3CCC2O3)C1,"[-0.257443, 0.763703, -0.269898, -0.253232, -0.252904, -0.173515, -0.028206, -0.201795, 0.146926, -0.489634, 0.106379, -0.256352, 0.191804, -0.194908, -0.19678, 0.126511, -0.34243, -0.098421, 0.116074, 0.12727, 0.06056, 0.074496, 0.078356, 0.082554, 0.053787, 0.241147, 0.049265, 0.09918, 0.092382, 0.060032, 0.082615, 0.082937, 0.084552, 0.081033, 0.06384, 0.080795, 0.06932]"
Cc1nc(C(=O)NC2CC(C)OC(C)C2)c(=O)[nH]c1C,"[-0.38177, 0.133448, -0.304956, -0.026136, 0.527592, -0.545765, -0.444883, 0.182504, -0.266234, 0.247766, -0.395896, -0.338827, 0.247483, -0.397009, -0.269454, 0.4815, -0.55968, -0.348443, 0.230661, -0.401388, 0.11801, 0.119147, 0.130919, 0.307106, 0.062334, 0.100448, 0.095287, 0.025092, 0.113277, 0.115472, 0.116023, 0.024722, 0.116251, 0.116225, 0.113366, 0.096213, 0.101126, 0.333896, 0.143032, 0.141734, 0.139808]"
O=C1[C@@H]2Cc3ccccc3CN2C(=S)N1CCN1CCCCC1,"[-0.485538, 0.484584, -0.003186, -0.196409, 0.057039, -0.147983, -0.101815, -0.104077, -0.142258, 0.030243, -0.038391, -0.122193, 0.317306, -0.511944, -0.174677, -0.028188, -0.065211, -0.21607, -0.025606, -0.148971, -0.116729, -0.146303, -0.020521, 0.111028, 0.108084, 0.114259, 0.111445, 0.107105, 0.108374, 0.113499, 0.093197, 0.088145, 0.084083, 0.092193, 0.078442, 0.053309, 0.05362, 0.067598, 0.074939, 0.070142, 0.064024, 0.061772, 0.077358, 0.07332, 0.054646, 0.046317]"
OCc1c(OCC2CCCO2)nc2sccn12,"[-0.546733, 0.103041, -0.122321, 0.285258, -0.239477, -0.000664, 0.178412, -0.189879, -0.155052, 0.071549, -0.331116, -0.524926, 0.215968, 0.067904, -0.245598, -0.021401, -0.003692, 0.369233, 0.067928, 0.07124, 0.078893, 0.078164, 0.047021, 0.090307, 0.084143, 0.077751, 0.08101, 0.041608, 0.056258, 0.171673, 0.143496]"
CN1C(=O)N(C)C(NC(=O)NC(C)(C)C)C1NC(=O)NC(C)(C)C,"[-0.199275, -0.233897, 0.560622, -0.58307, -0.234594, -0.195367, 0.18881, -0.533514, 0.69138, -0.589086, -0.525658, 0.417058, -0.417533, -0.424495, -0.417084, 0.190061, -0.534208, 0.689304, -0.587537, -0.52223, 0.413234, -0.41422, -0.423805, -0.415068, 0.112478, 0.095855, 0.112157, 0.109072, 0.112217, 0.095854, 0.079917, 0.304566, 0.296906, 0.111703, 0.121361, 0.114046, 0.117071, 0.12016, 0.111839, 0.125041, 0.115122, 0.115893, 0.079847, 0.303785, 0.297095, 0.114671, 0.114834, 0.125142, 0.119858, 0.112006, 0.116123, 0.110092, 0.121465, 0.113999]"
Cc1cc2ncn(C(=O)N3CCC(C)CC3)c2cc1C,"[-0.367137, 0.095684, -0.226603, 0.139511, -0.418752, 0.147752, -0.172825, 0.590997, -0.530295, -0.24086, -0.01637, -0.182764, 0.080811, -0.363469, -0.18487, -0.018961, 0.106448, -0.239225, 0.103096, -0.362438, 0.119513, 0.114977, 0.114677, 0.125959, 0.121968, 0.087685, 0.064413, 0.086031, 0.081674, 0.045629, 0.101962, 0.102933, 0.104318, 0.086162, 0.082523, 0.068726, 0.0738, 0.126322, 0.115509, 0.120026, 0.115463]"
N#CC(=C(O)Nc1ccc(C(F)(F)F)cc1)[N+](=O)[O-],"[-0.427788, 0.272115, -0.244654, 0.470444, -0.456021, -0.407724, 0.245975, -0.176009, -0.057147, -0.153498, 0.763788, -0.25072, -0.251303, -0.258834, -0.051589, -0.202428, 0.629506, -0.362339, -0.364518, 0.426799, 0.333233, 0.135438, 0.127289, 0.128715, 0.131271]"
N#Cc1cc(NCC(=O)NCc2cccs2)c(=O)n2ccccc12,"[-0.465191, 0.285819, -0.091283, -0.128272, 0.050785, -0.369408, -0.128691, 0.528938, -0.556953, -0.421257, 0.008941, 0.000347, -0.172389, -0.105045, -0.196007, 0.043794, 0.386148, -0.530364, -0.036546, 0.031713, -0.140309, -0.030582, -0.163929, 0.176732, 0.146095, 0.266844, 0.102716, 0.120726, 0.272209, 0.102649, 0.089747, 0.129751, 0.121297, 0.143399, 0.121795, 0.139284, 0.125967, 0.14053]"
CCC1(C(=O)NCC(CC(C)C)N(C)C)CCNC1,"[-0.319574, -0.123365, 0.012963, 0.514694, -0.596901, -0.402126, -0.047979, 0.075724, -0.214331, 0.132196, -0.363195, -0.360972, -0.148918, -0.221078, -0.231442, -0.20067, 0.019723, -0.442897, -0.029641, 0.107738, 0.103306, 0.102716, 0.080197, 0.055594, 0.290167, 0.068011, 0.076649, 0.046678, 0.07971, 0.076793, 0.035592, 0.098423, 0.101039, 0.099955, 0.102308, 0.098056, 0.101023, 0.076346, 0.097708, 0.099733, 0.102023, 0.074516, 0.102685, 0.088454, 0.077407, 0.06797, 0.057762, 0.228159, 0.078366, 0.072701]"
P1(O)(N2C(=O)NC(C)=C(C(=O)OCC)C2C)=NCCCN1,"[1.220319, -0.638448, -0.488669, 0.6717, -0.576725, -0.426153, 0.33931, -0.412839, -0.306908, 0.57794, -0.547985, -0.292344, 0.12753, -0.373599, 0.213217, -0.387219, -0.784985, 0.088961, -0.206567, 0.060502, -0.639246, 0.405177, 0.339231, 0.126715, 0.147016, 0.144132, 0.062235, 0.062842, 0.118107, 0.111514, 0.118202, 0.073839, 0.11693, 0.123834, 0.125924, 0.058137, 0.039329, 0.094896, 0.080281, 0.072248, 0.061102, 0.300516]"
CC(C(=O)N1CCOCC1)(C(F)(F)F)C(F)(F)F,"[-0.356682, -0.271544, 0.468056, -0.513272, -0.159626, -0.064439, 0.041488, -0.303309, 0.042242, -0.068441, 0.750576, -0.231599, -0.231473, -0.228864, 0.763382, -0.237114, -0.244503, -0.226098, 0.145591, 0.141813, 0.135244, 0.086144, 0.112265, 0.077038, 0.05899, 0.085897, 0.057635, 0.085811, 0.084793]"
Cc1ccccc1OCC1COCN(C(C)(C)CO)CO1,"[-0.356562, 0.053543, -0.149407, -0.140448, -0.087219, -0.246024, 0.200617, -0.22789, 0.003895, 0.12926, -0.0138, -0.297976, 0.146418, -0.324892, 0.271754, -0.406487, -0.423235, 0.03916, -0.537157, 0.14839, -0.31961, 0.11574, 0.115612, 0.11471, 0.105629, 0.100851, 0.103483, 0.117019, 0.082123, 0.070598, 0.056759, 0.077105, 0.073146, 0.056642, 0.048362, 0.113464, 0.116616, 0.13047, 0.115289, 0.108239, 0.116038, 0.070161, 0.045996, 0.364386, 0.058945, 0.06029]"
CCN(CC(=O)NC)c1c(C(=O)O)c(C)nn1C,"[-0.355262, 0.028082, -0.169215, -0.159703, 0.543148, -0.584003, -0.374514, -0.161912, 0.188778, -0.345634, 0.666222, -0.571991, -0.537802, 0.265286, -0.382238, -0.396143, 0.135504, -0.238891, 0.104288, 0.106749, 0.114803, 0.07727, 0.071883, 0.098731, 0.108849, 0.309136, 0.101268, 0.108012, 0.082311, 0.409457, 0.126489, 0.129485, 0.128194, 0.125124, 0.134276, 0.113962]"
O(c1c(CC#Cc2c(N)nc(N)nc2C)cc(OC)cc1)C,"[-0.208656, 0.178682, 0.034071, -0.103492, -0.091487, -0.145064, -0.180167, 0.466979, -0.645445, -0.607289, 0.611354, -0.685443, -0.576843, 0.351275, -0.392219, -0.256514, 0.240017, -0.223617, -0.12938, -0.230661, -0.209844, -0.131431, 0.104724, 0.107432, 0.344964, 0.337265, 0.348524, 0.353677, 0.128287, 0.127487, 0.131493, 0.130206, 0.106806, 0.092573, 0.09196, 0.119599, 0.116986, 0.091735, 0.093476, 0.107981]"
O=C(OCC1CC(=O)N(C2CC2)C1)C1CCCCC1C(F)(F)F,"[-0.534411, 0.584608, -0.280582, 0.027085, 0.004273, -0.294877, 0.52574, -0.585995, -0.183612, 0.108028, -0.257352, -0.250449, -0.05459, -0.129034, -0.12384, -0.126177, -0.11714, -0.135556, -0.191118, 0.754026, -0.252477, -0.252112, -0.256912, 0.07777, 0.080843, 0.07458, 0.12448, 0.121505, 0.064669, 0.119595, 0.119308, 0.127896, 0.120382, 0.07273, 0.073837, 0.096914, 0.087972, 0.084161, 0.07327, 0.076678, 0.071471, 0.072422, 0.086882, 0.080634, 0.11448]"
CC1CN(c2ncncc2I)CC(C)(C)O1,"[-0.393331, 0.232657, -0.112044, -0.1731, 0.328663, -0.381424, 0.25618, -0.382216, 0.117193, -0.128355, -0.053213, -0.111508, 0.360847, -0.419043, -0.441685, -0.345819, 0.118835, 0.119016, 0.120232, 0.037292, 0.085971, 0.081357, 0.086004, 0.103995, 0.100238, 0.080136, 0.119997, 0.11638, 0.123688, 0.120014, 0.126534, 0.106508]"
Cc1nn2c(S(=O)(=O)N3CCCC3)c(C)nc2s1,"[-0.391507, 0.239091, -0.261491, 0.128764, -0.218757, 1.117927, -0.565373, -0.564842, -0.295313, -0.011311, -0.143945, -0.141214, -0.015456, 0.265405, -0.39108, -0.454178, 0.201353, 0.020811, 0.15977, 0.150016, 0.150048, 0.065532, 0.088814, 0.079365, 0.078234, 0.07831, 0.078048, 0.064581, 0.090102, 0.126321, 0.137934, 0.13404]"
COc1ccc2c(c1)nc(C(C)(C)N)n2C(C)(C)CO,"[-0.130446, -0.221035, 0.251021, -0.248075, -0.149633, 0.060648, 0.174257, -0.296131, -0.494761, 0.238497, 0.334454, -0.398862, -0.405126, -0.715127, -0.15741, 0.297166, -0.413928, -0.408435, 0.030782, -0.520851, 0.093424, 0.106516, 0.092492, 0.114705, 0.108375, 0.142964, 0.115367, 0.120452, 0.119982, 0.124102, 0.12218, 0.111404, 0.289296, 0.282926, 0.131293, 0.126315, 0.115997, 0.114469, 0.127218, 0.127308, 0.056229, 0.057889, 0.372091]"
CC(C)Nc1nc(N2CCN(C)CC2)nc(Cl)c1Cl,"[-0.39907, 0.245893, -0.388815, -0.387398, 0.39091, -0.549655, 0.494446, -0.162892, -0.046138, -0.058271, -0.178947, -0.227146, -0.046835, -0.045234, -0.511938, 0.294604, -0.106741, -0.147832, -0.065649, 0.116104, 0.118248, 0.107045, 0.04089, 0.113842, 0.124023, 0.115131, 0.291961, 0.083689, 0.070115, 0.063373, 0.083696, 0.079686, 0.097291, 0.098093, 0.075466, 0.056706, 0.08759, 0.073757]"
COc1ccc(C2=c3c(nc4nnc(SC)n4c3=O)SC2)cc1,"[-0.135108, -0.201, 0.286125, -0.2091, -0.064561, 0.003082, 0.17866, -0.205942, 0.225545, -0.424535, 0.400621, -0.311385, -0.288466, 0.224089, 0.002242, -0.349264, -0.221699, 0.546201, -0.463762, -0.002922, -0.216366, -0.086273, -0.244168, 0.102218, 0.115243, 0.100877, 0.137263, 0.115054, 0.144043, 0.15907, 0.143227, 0.147191, 0.150597, 0.115157, 0.128047]"
COc1ccc(C(c2cc(C)ns2)N2CCN(C)CC2)cc1OC,"[-0.132904, -0.19333, 0.138634, -0.212909, -0.142908, 0.051317, 0.049785, 0.022904, -0.287532, 0.338661, -0.393674, -0.438384, 0.144409, -0.214748, -0.056742, -0.053855, -0.176999, -0.230726, -0.048155, -0.056923, -0.255447, 0.159942, -0.206246, -0.128861, 0.108386, 0.095082, 0.097755, 0.12368, 0.103519, 0.047547, 0.142384, 0.130913, 0.133069, 0.133411, 0.055626, 0.064387, 0.061259, 0.080703, 0.069974, 0.097459, 0.099687, 0.068148, 0.055303, 0.071442, 0.07802, 0.130757, 0.089997, 0.094238, 0.09195]"
C=C[C@H]1NCCc2cc(OCCN3CCCC3)ccc21,"[-0.337181, -0.086516, 0.125931, -0.450561, 0.014636, -0.183643, 0.10062, -0.308302, 0.266967, -0.254001, 0.043022, -0.06603, -0.222693, -0.029775, -0.142291, -0.144621, -0.030501, -0.228977, -0.116662, -0.034976, 0.12894, 0.131144, 0.095685, 0.055047, 0.245618, 0.038844, 0.06915, 0.088311, 0.089453, 0.120334, 0.064618, 0.062074, 0.080246, 0.059355, 0.050983, 0.070573, 0.067149, 0.070763, 0.072024, 0.067785, 0.07115, 0.054211, 0.129075, 0.103025]"
Clc1cc2c(cc1)N1C(=C3N=c4c(cccc4)=C3CC1)C=C2N,"[-0.12717, 0.143287, -0.172991, -0.063808, 0.163929, -0.167716, -0.120974, -0.052272, 0.195949, 0.031361, -0.526898, 0.199699, -0.058786, -0.138829, -0.141543, -0.108755, -0.187853, -0.050326, -0.163423, -0.031586, -0.315767, 0.320833, -0.61086, 0.126786, 0.127722, 0.135342, 0.095269, 0.093333, 0.09332, 0.108686, 0.087275, 0.104153, 0.09471, 0.084952, 0.149315, 0.334751, 0.348886]"
CC(=O)c1c(C)nc(C)nc1SCc1cnn(-c2ccccc2)n1,"[-0.490329, 0.544531, -0.46771, -0.237322, 0.364761, -0.415664, -0.477917, 0.488561, -0.438738, -0.434386, 0.216685, -0.041638, -0.185227, 0.163494, -0.079994, -0.270985, 0.249631, 0.134465, -0.162372, -0.07625, -0.107154, -0.076856, -0.165702, -0.328462, 0.139543, 0.156995, 0.160686, 0.137671, 0.141938, 0.141801, 0.143516, 0.146435, 0.139041, 0.133311, 0.147467, 0.137752, 0.11984, 0.109131, 0.106785, 0.11238, 0.120284]"
COc1ccc(S(=O)(=O)c2nonc2N)cc1,"[-0.136541, -0.197801, 0.293557, -0.198754, -0.048024, -0.152348, 1.057146, -0.566968, -0.5438, -0.120419, -0.14941, 0.087237, -0.334397, 0.373527, -0.634866, -0.042785, -0.23113, 0.102549, 0.116048, 0.102717, 0.141197, 0.122461, 0.347113, 0.354036, 0.126671, 0.132984]"
CCNC(c1ccc(CC)s1)c1nc(C)cs1,"[-0.356093, 0.073701, -0.471702, 0.086332, -0.041173, -0.168344, -0.200768, 0.053139, -0.105426, -0.319045, -0.01661, 0.146904, -0.427339, 0.283151, -0.392973, -0.29862, 0.040243, 0.113013, 0.105732, 0.106763, 0.034746, 0.071377, 0.247767, 0.100657, 0.135955, 0.136388, 0.089731, 0.094092, 0.101095, 0.102836, 0.104823, 0.130399, 0.129322, 0.1346, 0.175331]"
[O-][N+](=O)OCc1n(O)c2c([n+](=O)c1C(=O)C)cccc2,"[-0.265869, 0.697274, -0.290032, -0.246079, -0.039813, 0.121588, 0.194556, -0.333145, 0.112059, 0.043739, 0.352232, -0.317647, -0.101544, 0.525154, -0.419111, -0.4826, -0.105832, -0.039756, -0.020422, -0.133884, 0.144094, 0.163123, 0.366534, 0.161264, 0.161161, 0.177945, 0.148025, 0.138619, 0.139384, 0.148986]"
CCC(C)(C#CCN1CCN(C)CC1)OC1CCCCO1,"[-0.318035, -0.168424, 0.385613, -0.405297, -0.200526, -0.092871, 0.016502, -0.206946, -0.053618, -0.048115, -0.180098, -0.228618, -0.043621, -0.060892, -0.35119, 0.3551, -0.231056, -0.114933, -0.172446, 0.062232, -0.322112, 0.103019, 0.093324, 0.102211, 0.082782, 0.082711, 0.123774, 0.128499, 0.123557, 0.069268, 0.091353, 0.075636, 0.049123, 0.077141, 0.048054, 0.097582, 0.0981, 0.075318, 0.075508, 0.046188, 0.050401, 0.076396, 0.008921, 0.092929, 0.099207, 0.074255, 0.067661, 0.079691, 0.07878, 0.042038, 0.065923]"
O=C(OC)[C@H]1[C@H]2N(O[C@@H]1/C=C/c1cocc1)CCC2,"[-0.524327, 0.59808, -0.254593, -0.124653, -0.207561, 0.097036, -0.105564, -0.260524, 0.189252, -0.162053, -0.122958, 0.020134, -0.036121, -0.131462, 0.030121, -0.258178, -0.056387, -0.137647, -0.165202, 0.110472, 0.104123, 0.102722, 0.119074, 0.056058, 0.055851, 0.112813, 0.102933, 0.125335, 0.116647, 0.145554, 0.0893, 0.064594, 0.077038, 0.069273, 0.080064, 0.080756]"
[S@+]1(O)C[C@H](n2c(=O)[nH]c(=O)cc2)C[C@H](CO)C1,"[0.741149, -0.509104, -0.337179, 0.146056, -0.171034, 0.649646, -0.599027, -0.470772, 0.605779, -0.588262, -0.356102, 0.107524, -0.246247, 0.027326, 0.087276, -0.557213, -0.297554, 0.466221, 0.185698, 0.177178, 0.105937, 0.357689, 0.171343, 0.123993, 0.122709, 0.106745, 0.085485, 0.059062, 0.073681, 0.393048, 0.178757, 0.160193]"
Cc1cc(=O)oc2cc(OCC(=O)N3CCC4=NC=NC4C3)ccc12,"[-0.380402, 0.227139, -0.371902, 0.611733, -0.550475, -0.257713, 0.282158, -0.325806, 0.299165, -0.200912, -0.069354, 0.476569, -0.522056, -0.18545, -0.030841, -0.238661, 0.28671, -0.441678, 0.249078, -0.419304, 0.05223, -0.050331, -0.259413, -0.069026, -0.118273, 0.134101, 0.132609, 0.133527, 0.156094, 0.16624, 0.094059, 0.107089, 0.092663, 0.089491, 0.114632, 0.134029, 0.1076, 0.106431, 0.083146, 0.111832, 0.128897, 0.114376]"
O=C(N1CCNCC1)C1(c2cccs2)CCC1,"[-0.560021, 0.444985, -0.174822, -0.045422, -0.012623, -0.440903, 0.003508, -0.048301, 0.017919, -0.007044, -0.181502, -0.114123, -0.201691, 0.060836, -0.16624, -0.124572, -0.169429, 0.069415, 0.08667, 0.063559, 0.084093, 0.241477, 0.061989, 0.056366, 0.067404, 0.081399, 0.125164, 0.12027, 0.149255, 0.093477, 0.083866, 0.077417, 0.080075, 0.091093, 0.086456]"
CCc1nnc(NC(=O)C(C)(O)c2cccc(C(F)(F)F)c2)s1,"[-0.320102, -0.132191, 0.184451, -0.244822, -0.264586, 0.305905, -0.403356, 0.486063, -0.482361, 0.240129, -0.405253, -0.550367, 0.01383, -0.107605, -0.072023, -0.084762, -0.126042, 0.751839, -0.250595, -0.247145, -0.25455, -0.112845, -0.055413, 0.112133, 0.112065, 0.103556, 0.099937, 0.112402, 0.322518, 0.135153, 0.139397, 0.135237, 0.387767, 0.119553, 0.116036, 0.12038, 0.115665]"
Cc1cc(C)c2c(c1)OCCCC2n1nc(C)cc1N,"[-0.372137, 0.178374, -0.253313, 0.148444, -0.368182, -0.125148, 0.212632, -0.293255, -0.290199, 0.071108, -0.164801, -0.185985, 0.108705, 0.014181, -0.362687, 0.251371, -0.380511, -0.459283, 0.314913, -0.66486, 0.117409, 0.116824, 0.115569, 0.112385, 0.116969, 0.108651, 0.115188, 0.133412, 0.066052, 0.058955, 0.088959, 0.076124, 0.089436, 0.082061, 0.057327, 0.125643, 0.120818, 0.120647, 0.156518, 0.310002, 0.331689]"
COc1ccc([C@@H](O)C(=Cn2ccnc2)c2ccccc2)cc1OC,"[-0.134418, -0.185495, 0.142573, -0.218327, -0.147192, 0.010046, 0.203288, -0.555561, -0.047234, -0.074394, 0.059946, -0.146221, -0.04499, -0.40906, 0.093957, 0.065774, -0.127524, -0.08469, -0.101012, -0.087107, -0.146662, -0.23833, 0.151668, -0.209535, -0.126346, 0.110085, 0.096861, 0.097718, 0.119421, 0.106245, 0.04513, 0.37637, 0.120381, 0.137292, 0.118113, 0.096961, 0.107384, 0.103876, 0.103909, 0.103869, 0.11419, 0.12534, 0.087298, 0.09334, 0.093061]"
NC(=O)c1c(C(F)(F)F)cc(-c2ccccc2)nc1NCCCO,"[-0.684681, 0.60515, -0.562027, -0.216054, -0.058067, 0.765627, -0.251946, -0.242405, -0.243386, -0.241182, 0.251813, 0.029148, -0.129128, -0.094842, -0.09794, -0.092527, -0.121227, -0.425778, 0.377686, -0.378428, 0.034256, -0.183179, 0.128241, -0.566415, 0.33672, 0.352444, 0.131342, 0.111713, 0.106962, 0.105507, 0.104133, 0.108322, 0.271367, 0.066219, 0.063638, 0.090888, 0.088516, 0.040369, 0.042974, 0.376175]"
O=c1[nH]c(N2CCOCC2)nc2nccc(C=Cc3ccccc3)c12,"[-0.535965, 0.570513, -0.466464, 0.496157, -0.207504, -0.064689, 0.044481, -0.302469, 0.044646, -0.058759, -0.541924, 0.397745, -0.410442, 0.142077, -0.227385, 0.173299, -0.138951, -0.1248, 0.102256, -0.146085, -0.095834, -0.105076, -0.094711, -0.141918, -0.242215, 0.341308, 0.098421, 0.077915, 0.080952, 0.056817, 0.081732, 0.052461, 0.077536, 0.096383, 0.087161, 0.125226, 0.12235, 0.10588, 0.110025, 0.104466, 0.101824, 0.105338, 0.108223]"
COC(=O)C1=C2C(=O)Nc3ccccc3N2C(=O)NC1c1ccccc1,"[-0.12127, -0.257733, 0.594578, -0.519131, -0.186467, 0.043069, 0.509896, -0.513708, -0.371938, 0.152066, -0.19755, -0.097317, -0.107623, -0.163063, 0.107679, -0.180796, 0.648065, -0.579353, -0.454726, 0.144503, 0.028608, -0.123081, -0.0869, -0.094738, -0.0918, -0.137615, 0.110447, 0.108863, 0.101391, 0.330021, 0.126519, 0.108883, 0.108692, 0.132799, 0.323923, 0.066333, 0.111331, 0.108537, 0.10543, 0.105371, 0.107802]"
Cc1nn(-c2ncccc2Cl)c(C(F)(F)Cl)c1C(=O)O,"[-0.386869, 0.276534, -0.330394, 0.113857, 0.219554, -0.334837, 0.105691, -0.116441, -0.087324, 0.053483, -0.069374, -0.02829, 0.593034, -0.183382, -0.19881, -0.180055, -0.232394, 0.668732, -0.557719, -0.527219, 0.136167, 0.136701, 0.135809, 0.101423, 0.13158, 0.139838, 0.420704]"
N#Cc1c(I)cncc1OC1CC1,"[-0.409238, 0.290236, -0.052458, 0.007007, -0.026878, 0.025054, -0.250044, -0.041075, 0.221717, -0.213461, 0.158796, -0.257417, -0.272403, 0.106843, 0.109711, 0.077449, 0.138895, 0.123813, 0.129271, 0.134183]"
Cc1ccc(Nc2nnc(CC(=O)n3nc(C)cc3C)s2)cc1,"[-0.369965, 0.136372, -0.14245, -0.186865, 0.228671, -0.347951, 0.293011, -0.291318, -0.241346, 0.17953, -0.319292, 0.556811, -0.454344, -0.027804, -0.364527, 0.284473, -0.386434, -0.360648, 0.220131, -0.400866, -0.038424, -0.202169, -0.147169, 0.115636, 0.115369, 0.114519, 0.111324, 0.11311, 0.315433, 0.145767, 0.151336, 0.130885, 0.133543, 0.131677, 0.158198, 0.136103, 0.146012, 0.134011, 0.117665, 0.111986]"
Cc1c[nH]c(C2C(N)CCN2C(=O)OC(C)(C)C)n1,"[-0.373091, 0.21732, -0.158168, -0.280431, 0.273994, 0.007111, 0.192772, -0.717789, -0.198677, -0.00327, -0.246973, 0.673554, -0.590374, -0.37462, 0.455182, -0.438251, -0.432556, -0.425741, -0.501422, 0.125131, 0.114256, 0.115881, 0.127447, 0.283318, 0.074535, 0.030212, 0.29196, 0.286761, 0.090793, 0.093831, 0.06588, 0.085008, 0.132716, 0.129195, 0.121138, 0.124151, 0.125986, 0.128095, 0.128501, 0.126423, 0.12021]"
O=C(O)Cc1csc(NC(=O)c2ccc[nH]c2=O)n1,"[-0.563091, 0.715252, -0.567188, -0.326638, 0.255895, -0.305638, 0.055385, 0.32833, -0.403396, 0.5439, -0.529442, -0.231817, 0.018908, -0.219566, 0.120398, -0.304862, 0.522386, -0.574117, -0.470274, 0.424395, 0.144951, 0.146563, 0.167784, 0.323627, 0.132701, 0.135409, 0.119287, 0.34086]"
S=c1n2c(n[nH]1)c1c(sc3c1CCCC3)nc2,"[-0.547986, 0.309843, -0.09288, 0.272912, -0.307982, -0.157569, -0.119901, 0.13342, 0.038087, 0.000182, 0.027596, -0.146735, -0.124747, -0.118211, -0.15207, -0.357042, 0.226776, 0.337914, 0.087534, 0.08748, 0.07548, 0.076752, 0.076862, 0.078465, 0.093305, 0.096213, 0.106301]"
Cc1csc2c(NC3CCC(n4cnnc4)CC3)ncnc12,"[-0.350608, 0.086518, -0.217471, 0.081795, -0.164212, 0.39607, -0.504955, 0.177837, -0.179583, -0.180622, 0.120246, -0.045569, 0.056981, -0.283961, -0.278587, 0.0664, -0.181857, -0.171516, -0.446634, 0.253993, -0.38975, 0.193143, 0.122325, 0.123172, 0.122697, 0.163309, 0.272292, 0.033884, 0.081449, 0.081512, 0.09538, 0.088367, 0.073675, 0.137433, 0.128257, 0.088344, 0.092276, 0.086843, 0.08967, 0.081457]"
[O-][N+](=O)c1c2oc(-c3ccc([N+]([O-])=O)cc3)cc(=O)c2cc(OC)c1,"[-0.3711, 0.592472, -0.383007, -0.012406, 0.197835, -0.16772, 0.273582, 0.031931, -0.100907, -0.10649, 0.058254, 0.583183, -0.386318, -0.38919, -0.105754, -0.090113, -0.357515, 0.451436, -0.495186, -0.093807, -0.190643, 0.259948, -0.197555, -0.134864, -0.188784, 0.12828, 0.13609, 0.139011, 0.131665, 0.166422, 0.133357, 0.10446, 0.115637, 0.104818, 0.162979]"
N#CC1(OC(=O)CCn2nnc3ccccc3c2=O)CCC1,"[-0.414283, 0.228626, 0.298827, -0.333284, 0.64935, -0.50009, -0.31206, -0.027522, -0.00707, -0.043289, -0.246794, 0.173421, -0.138698, -0.060281, -0.08001, -0.079575, -0.099734, 0.450761, -0.511026, -0.229371, -0.117525, -0.209734, 0.145672, 0.14247, 0.102724, 0.098167, 0.129148, 0.117465, 0.117232, 0.121917, 0.117149, 0.119498, 0.085365, 0.084408, 0.108206, 0.119941]"
S(=O)(=O)(CCCOCn1c(C=NO)[n+](C)cc1)C,"[1.192377, -0.618148, -0.62908, -0.309834, -0.134301, 0.061143, -0.262393, 0.131998, -0.035766, 0.199679, -0.06294, -0.054099, -0.343289, 0.094049, -0.237105, -0.07018, -0.051858, -0.532903, 0.136162, 0.13899, 0.105009, 0.085498, 0.066012, 0.077184, 0.108912, 0.087583, 0.137243, 0.408144, 0.131001, 0.148641, 0.13593, 0.167561, 0.164917, 0.182464, 0.199019, 0.18238]"
Clc1c2c(ccc1)-n1c(c(C)nc1)Cn1ncnc1-2,"[-0.093934, 0.148776, -0.115031, 0.163637, -0.185396, -0.038633, -0.16316, -0.052345, -0.012948, 0.185477, -0.375923, -0.446637, 0.103108, -0.07568, 0.105391, -0.337655, 0.151998, -0.444426, 0.238781, 0.131049, 0.120436, 0.133386, 0.13776, 0.121372, 0.122827, 0.116783, 0.132711, 0.103797, 0.12448]"
Fc1c(-n2ncc(C#C)c2)ccc(N2C(=O)O[C@@H](CNC(=O)C)C2)c1,"[-0.13748, 0.250728, -0.001248, 0.16479, -0.300885, -0.031447, 0.017447, 0.00042, -0.372216, -0.109281, -0.103622, -0.202098, 0.244328, -0.218461, 0.671396, -0.542264, -0.324357, 0.16489, -0.048265, -0.431388, 0.629603, -0.600202, -0.482076, -0.082002, -0.328869, 0.1354, 0.247658, 0.147252, 0.131612, 0.140201, 0.072404, 0.100744, 0.090757, 0.305623, 0.1546, 0.151663, 0.145641, 0.101588, 0.09635, 0.151069]"
CN(Cc1nccn1C)c1c(N)ccc(F)c1F,"[-0.227189, -0.102948, -0.099517, 0.24056, -0.412429, -0.064788, -0.15424, 0.02616, -0.222328, -0.054397, 0.241531, -0.640584, -0.221891, -0.196712, 0.134349, -0.149896, 0.101653, -0.1189, 0.113017, 0.099896, 0.081063, 0.085612, 0.092119, 0.116691, 0.12843, 0.129843, 0.113601, 0.112424, 0.272966, 0.317265, 0.120075, 0.138564]"
c1ccc(CC2COC(C3=NC(Cc4ccccc4)CO3)=N2)cc1,"[-0.114036, -0.089246, -0.158394, 0.107802, -0.222287, 0.147585, 0.011325, -0.26506, 0.348751, 0.35161, -0.474451, 0.156814, -0.222434, 0.107889, -0.160419, -0.092602, -0.113372, -0.092215, -0.158071, 0.011184, -0.266107, -0.470094, -0.158713, -0.091636, 0.103789, 0.100911, 0.109824, 0.098145, 0.103353, 0.066205, 0.080487, 0.086757, 0.065093, 0.097668, 0.102382, 0.104643, 0.101701, 0.104315, 0.103615, 0.107632, 0.07985, 0.085968, 0.102526, 0.101313]"
c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"[-0.114183, -0.098765, -0.154375, 0.08081, -0.069544, -0.166872, -0.119903, 0.369203, -0.46805, 2e-06, 0.000785, -0.428687, 0.180959, -0.190589, -0.084035, -0.143714, -0.079446, -0.199534, -0.131136, -0.090469, 0.10017, 0.100943, 0.102717, 0.081246, 0.06544, 0.10711, 0.091748, 0.072237, 0.075281, 0.068807, 0.058619, 0.280797, 0.110554, 0.100292, 0.097608, 0.100925, 0.095799, 0.096603, 0.100648]"
CCOC(=O)Cc1c(C(F)(F)F)nc2ccncc2c1Cl,"[-0.364624, 0.126451, -0.294097, 0.618218, -0.536857, -0.330463, 0.030849, 0.039754, 0.726928, -0.234975, -0.240464, -0.231409, -0.335593, 0.251821, -0.193455, 0.093239, -0.319555, 0.096864, -0.075062, 0.11438, -0.042686, 0.118317, 0.115548, 0.115966, 0.068684, 0.067383, 0.146571, 0.141507, 0.141631, 0.100293, 0.084837]"
Cc1ccoc1C(=O)Cc1nc2ccccc2s1,"[-0.359529, 0.116906, -0.276584, 0.080476, -0.128884, -0.019338, 0.433227, -0.461659, -0.308893, 0.256748, -0.403585, 0.17944, -0.153657, -0.10195, -0.100362, -0.129541, -0.013395, -0.018091, 0.128127, 0.132537, 0.12742, 0.154064, 0.121557, 0.146003, 0.136207, 0.124632, 0.108102, 0.109775, 0.120244]"
N#Cc1cc(CCN)cc(I)n1,"[-0.4015, 0.256154, 0.223093, -0.208986, 0.18581, -0.202332, 0.080462, -0.693386, -0.198431, 0.220734, -0.082277, -0.342988, 0.147223, 0.101122, 0.100781, 0.064052, 0.03499, 0.285307, 0.286081, 0.144089]"
CC(=O)c1sc(SC(=O)OCc2ccccc2)nc1C,"[-0.459031, 0.536859, -0.489336, -0.21453, 0.115627, 0.144629, -0.079308, 0.54188, -0.481831, -0.253712, 0.033551, 0.060635, -0.137223, -0.091827, -0.097562, -0.08921, -0.142643, -0.379009, 0.299334, -0.389009, 0.150161, 0.144438, 0.149595, 0.092325, 0.088207, 0.110873, 0.107008, 0.105159, 0.104064, 0.112141, 0.133304, 0.141531, 0.132912]"
Brc1cc(C2C(C(=O)C3(C)OC3)=NNC2)ccc1,"[-0.139067, 0.122693, -0.183169, 0.100638, -0.08084, 0.029894, 0.333645, -0.452353, 0.206993, -0.400962, -0.291226, -0.09145, -0.178198, -0.199377, -0.033031, -0.154987, -0.063648, -0.14997, 0.12615, 0.094334, 0.13633, 0.13322, 0.115888, 0.111905, 0.113275, 0.279097, 0.084816, 0.084158, 0.110455, 0.111231, 0.123556]"
COCc1nn2c(N)c(C#N)nnc2c1-c1ccccc1,"[-0.130672, -0.242712, 0.008464, 0.150617, -0.32022, 0.050254, 0.365974, -0.590784, -0.067587, 0.268757, -0.427374, -0.125364, -0.206169, 0.188225, -0.145406, 0.089724, -0.132797, -0.089972, -0.099221, -0.092196, -0.144601, 0.077785, 0.081953, 0.102502, 0.092763, 0.068377, 0.367068, 0.360464, 0.108999, 0.108601, 0.106134, 0.107652, 0.11076]"
C=CCn1c(NCCc2ccccc2)cc(=O)n(C)c1=O,"[-0.329583, -0.053417, -0.024425, -0.212108, 0.380662, -0.383285, 0.032184, -0.210395, 0.107011, -0.155819, -0.089869, -0.11252, -0.096394, -0.161336, -0.520003, 0.541235, -0.565805, -0.192816, -0.202024, 0.579398, -0.572917, 0.139264, 0.141526, 0.110058, 0.090118, 0.117588, 0.267791, 0.078558, 0.086036, 0.093705, 0.090919, 0.108441, 0.102356, 0.104414, 0.10389, 0.107546, 0.154074, 0.123662, 0.112698, 0.109582]"
O=C(c1ccc2c(n1)NCCS2)N1CCc2ccccc2C1,"[-0.538707, 0.454626, 0.137462, -0.205569, -0.067573, -0.080858, 0.346043, -0.438092, -0.398315, 0.033338, -0.170217, -0.086923, -0.162912, -0.030417, -0.191587, 0.059903, -0.155286, -0.106867, -0.107932, -0.1494, 0.030574, -0.060741, 0.129388, 0.123254, 0.294435, 0.087848, 0.061788, 0.127939, 0.107925, 0.080046, 0.084739, 0.085393, 0.098808, 0.107655, 0.103303, 0.103918, 0.110716, 0.079595, 0.102702]"
[O-][N+](=O)C1C(c2ccccc2)=NOC1c1c(O)cccc1,"[-0.363907, 0.589305, -0.376168, -0.101901, 0.110772, 0.032536, -0.112005, -0.092335, -0.088152, -0.08938, -0.124609, -0.169307, -0.127012, 0.127862, -0.082108, 0.282822, -0.487319, -0.250195, -0.068954, -0.133516, -0.106544, 0.125133, 0.108745, 0.111457, 0.106997, 0.110704, 0.107963, 0.092977, 0.408524, 0.130038, 0.108777, 0.107766, 0.111037]"
O=C1OCC2=C1CC[C@]1(C)[C@]34O[C@H]3[C@@H]3O[C@]3(C(C)C)[C@@H](O)C4=CC[C@@H]21,"[-0.565506, 0.564272, -0.316654, -0.002848, 0.063232, -0.123969, -0.118231, -0.185694, 0.096618, -0.371794, 0.156707, -0.312665, 0.049086, 0.042117, -0.327986, 0.128848, 0.058205, -0.364205, -0.356397, 0.153022, -0.582833, -0.079856, -0.111865, -0.152527, -0.044037, 0.110662, 0.117587, 0.09344, 0.100038, 0.092675, 0.084593, 0.121488, 0.113016, 0.112959, 0.103848, 0.100404, 0.066456, 0.104064, 0.111772, 0.107538, 0.111691, 0.103925, 0.107228, 0.070302, 0.36647, 0.112683, 0.101703, 0.097734, 0.092686]"
S1C=C(C(=O)N(Cc2ccccc2)C)N2C(=O)CC12,"[-0.054829, -0.202489, 0.049495, 0.452766, -0.557264, -0.103137, -0.074541, 0.072624, -0.149473, -0.086299, -0.11168, -0.089206, -0.144487, -0.223747, -0.247442, 0.563193, -0.458627, -0.333017, 0.119796, 0.173635, 0.100188, 0.072762, 0.105192, 0.103647, 0.101524, 0.101915, 0.102903, 0.124542, 0.105158, 0.103466, 0.144881, 0.154793, 0.083757]"
COc1ccc(CSc2nn(CCC#N)c(=O)[nH]c2=O)cc1,"[-0.132271, -0.214154, 0.263639, -0.213816, -0.118449, 0.073782, -0.184073, -0.042375, 0.007345, -0.195193, -0.02038, -0.037361, -0.191156, 0.3437, -0.474778, 0.600753, -0.564707, -0.454324, 0.530922, -0.49249, -0.111521, -0.236407, 0.096747, 0.096079, 0.111141, 0.132444, 0.111127, 0.115425, 0.113853, 0.107172, 0.113248, 0.141488, 0.139882, 0.355728, 0.110817, 0.118165]"
S1C(NC(COC)C)=NN=C(c2ccc(NC(=O)C)cc2)C1,"[-0.083177, 0.308634, -0.403384, 0.179836, 0.002682, -0.243692, -0.13857, -0.392994, -0.34774, -0.235791, 0.180368, 0.015756, -0.108999, -0.18214, 0.234152, -0.45196, 0.643344, -0.594237, -0.480387, -0.19155, -0.115591, -0.200008, 0.298708, 0.060341, 0.058762, 0.061002, 0.101738, 0.081208, 0.080824, 0.120969, 0.120005, 0.115889, 0.1148, 0.123586, 0.313552, 0.154925, 0.155545, 0.143886, 0.125276, 0.110531, 0.137998, 0.125899]"
O=c1nc(NCCc2ccccc2)[nH]c(=O)n1CCC,"[-0.558443, 0.672548, -0.658143, 0.589817, -0.407508, 0.032842, -0.195068, 0.104967, -0.159215, -0.09224, -0.110637, -0.089887, -0.160986, -0.489311, 0.662072, -0.573525, -0.284786, -0.004381, -0.102536, -0.319574, 0.309859, 0.070027, 0.071451, 0.100155, 0.098432, 0.108523, 0.104914, 0.105861, 0.102741, 0.109401, 0.337566, 0.080788, 0.088131, 0.073258, 0.077483, 0.10243, 0.100769, 0.102204]"
COc1cccc(C23CCN(C)C(C2)/C(=C\c2ccccc2)C(=O)C3)c1,"[-0.1289, -0.219694, 0.269772, -0.258387, -0.064298, -0.196533, 0.084871, 0.133161, -0.196483, -0.020493, -0.189787, -0.224006, 0.098897, -0.236959, -0.091233, -0.120839, 0.109713, -0.149881, -0.092805, -0.111836, -0.089436, -0.143642, 0.470008, -0.487662, -0.310796, -0.273002, 0.10861, 0.09501, 0.093611, 0.118106, 0.104722, 0.102829, 0.089, 0.087675, 0.073072, 0.042533, 0.077494, 0.091401, 0.098724, 0.050561, 0.098341, 0.092059, 0.112285, 0.109882, 0.104514, 0.104198, 0.104098, 0.113754, 0.125397, 0.113259, 0.129114]"
Cn1c(-c2nc(C3CCOC3)no2)cc2ccccc12,"[-0.216571, -0.005995, 0.021802, 0.351941, -0.494146, 0.324869, -0.053647, -0.178056, 0.071166, -0.305858, 0.044433, -0.298012, -0.086523, -0.236795, 0.013874, -0.123176, -0.131165, -0.082481, -0.198872, 0.124478, 0.115958, 0.12342, 0.116883, 0.097043, 0.091095, 0.091283, 0.064759, 0.043733, 0.051493, 0.073069, 0.148326, 0.115068, 0.103242, 0.105228, 0.118134]"
S(c1c2c(nccc2)n2c3c([n+](C)c2c1C#N)cccc3)C,"[0.089826, 0.047572, -0.054216, 0.312524, -0.337973, 0.150302, -0.136258, -0.030437, -0.067967, 0.10615, 0.090865, 0.011679, -0.219831, 0.249686, -0.097133, 0.265753, -0.380179, -0.162524, -0.062473, -0.073506, -0.141643, -0.366009, 0.11452, 0.144322, 0.121664, 0.14029, 0.137905, 0.146312, 0.139379, 0.125312, 0.123337, 0.129736, 0.160777, 0.171903, 0.150335]"
COc1ccc(-c2noc3c(Cl)ncnc23)cc1,"[-0.133692, -0.205238, 0.277499, -0.237809, -0.07535, 0.004441, 0.109691, -0.204653, -0.046322, 0.052946, 0.254907, -0.058114, -0.374342, 0.25565, -0.336833, 0.132273, -0.085269, -0.214368, 0.099582, 0.112087, 0.099127, 0.127194, 0.111853, 0.095787, 0.104554, 0.1344]"
O=C(OC)c1c(C#N)c(NC(=O)C(=O)OCC)ccc1,"[-0.502657, 0.573346, -0.248518, -0.126492, -0.050841, -0.056689, 0.276663, -0.41211, 0.240806, -0.377739, 0.438001, -0.456091, 0.477298, -0.484818, -0.247413, 0.117749, -0.364267, -0.172625, -0.038644, -0.120489, 0.107134, 0.114365, 0.109238, 0.299773, 0.075144, 0.076214, 0.120618, 0.119035, 0.119628, 0.14247, 0.123631, 0.128282]"
Cc1c(C(CCCCN)C(C)C)c2ccccc2n1C,"[-0.386597, 0.138757, -0.121404, -0.009451, -0.157472, -0.116665, -0.150315, 0.078339, -0.710632, 0.096544, -0.360756, -0.36701, -0.033261, -0.130894, -0.142042, -0.114133, -0.199214, 0.099768, -0.043811, -0.209231, 0.129977, 0.124283, 0.124797, 0.060128, 0.064442, 0.066717, 0.063548, 0.063239, 0.070429, 0.063759, 0.024905, 0.057602, 0.280187, 0.275239, 0.041346, 0.097139, 0.103739, 0.094128, 0.101953, 0.103933, 0.097927, 0.096292, 0.097427, 0.096092, 0.108436, 0.112594, 0.12093, 0.098291]"
Cc1ccccc1OC1c2ccccc2CC1(O)CN,"[-0.359126, 0.065046, -0.147256, -0.122556, -0.089983, -0.21223, 0.19353, -0.271454, 0.067274, -0.02498, -0.112864, -0.108084, -0.094519, -0.154447, 0.08249, -0.276409, 0.272761, -0.580097, -0.010455, -0.67311, 0.117876, 0.114404, 0.113398, 0.108487, 0.101656, 0.102173, 0.127132, 0.057002, 0.099448, 0.104261, 0.101488, 0.110819, 0.105858, 0.107489, 0.378113, 0.076674, 0.075385, 0.281033, 0.273778]"
CCC1(C)CC2(CCCN(C(=O)OC(C)(C)C)C2)C(=O)O1,"[-0.318084, -0.166273, 0.344506, -0.425165, -0.281796, 0.017114, -0.157689, -0.145304, -0.020395, -0.215642, 0.669857, -0.605065, -0.364439, 0.455301, -0.42283, -0.436893, -0.440412, -0.047508, 0.566934, -0.523481, -0.316867, 0.099499, 0.103906, 0.106402, 0.086567, 0.085686, 0.121812, 0.127925, 0.126986, 0.113886, 0.10452, 0.091182, 0.085776, 0.078469, 0.079977, 0.063462, 0.08568, 0.120422, 0.121412, 0.120222, 0.124119, 0.121379, 0.126742, 0.128563, 0.123801, 0.122392, 0.075046, 0.088299]"
CNc1nc2c(Cl)cc(OC)c(OC)c2s1,"[-0.167729, -0.323608, 0.323143, -0.474752, 0.128951, 0.08105, -0.117658, -0.292284, 0.14556, -0.186442, -0.126435, 0.120433, -0.181999, -0.123236, -0.121616, -0.020386, 0.117824, 0.091238, 0.101956, 0.304541, 0.134094, 0.108846, 0.09859, 0.096267, 0.096465, 0.096824, 0.090364]"
CCCCCOc1nsnc1OC1CN2CCC1CC2,"[-0.330049, -0.073814, -0.12356, -0.172896, 0.07544, -0.218862, 0.300035, -0.461834, 0.274481, -0.447801, 0.30739, -0.240137, 0.142741, -0.091998, -0.241184, -0.028647, -0.173164, -0.036869, -0.180011, -0.022035, 0.098523, 0.097078, 0.096804, 0.065974, 0.064031, 0.069329, 0.07333, 0.082468, 0.083935, 0.077865, 0.073835, 0.051709, 0.093203, 0.077373, 0.065274, 0.068037, 0.080651, 0.07428, 0.056816, 0.08008, 0.079778, 0.063965, 0.068433]"
O=C(OCc1ccccc1)N[C@H]([C@H](O)CC(C(=O)OC(C)(C)C)=C)C,"[-0.609763, 0.714673, -0.323114, 0.038148, 0.071914, -0.143655, -0.096901, -0.112368, -0.091114, -0.15556, -0.505049, 0.146788, 0.201092, -0.548156, -0.236682, 0.011581, 0.577387, -0.519471, -0.333631, 0.447801, -0.423501, -0.437703, -0.436709, -0.307342, -0.397241, 0.078622, 0.079844, 0.109076, 0.104262, 0.103405, 0.102824, 0.109289, 0.316698, 0.068807, 0.054885, 0.378008, 0.102725, 0.107567, 0.120786, 0.121877, 0.121224, 0.122249, 0.125916, 0.126072, 0.121841, 0.126125, 0.125257, 0.141769, 0.144822, 0.127406, 0.109046, 0.118177]"
CCOC(=O)CNC(=O)N1CCn2cccc2C1Cc1ccccc1,"[-0.367924, 0.125292, -0.292971, 0.599788, -0.540902, -0.120191, -0.444876, 0.616229, -0.594293, -0.254283, -0.036658, -0.041985, -0.006366, -0.120083, -0.211578, -0.24026, 0.066721, 0.095383, -0.23234, 0.108408, -0.143485, -0.097467, -0.115406, -0.100399, -0.149258, 0.118639, 0.116777, 0.116771, 0.063624, 0.067749, 0.130275, 0.111717, 0.278341, 0.086609, 0.073973, 0.107487, 0.082646, 0.115062, 0.123988, 0.128666, 0.075734, 0.099193, 0.08989, 0.102623, 0.099865, 0.100023, 0.100976, 0.108279]"
NCc1nnc(SCc2ncno2)n1C1CC1,"[-0.659927, -0.00405, 0.226157, -0.316432, -0.309653, 0.184519, -0.031457, -0.245134, 0.426462, -0.442523, 0.170378, -0.22188, -0.089649, -0.103383, 0.094872, -0.244413, -0.242554, 0.288996, 0.286198, 0.086033, 0.08875, 0.158748, 0.155242, 0.1456, 0.084607, 0.128284, 0.130257, 0.129185, 0.126766]"
Cc1oc(C)c(C(=O)NCC(C)c2nc3ccccc3s2)c1C,"[-0.394562, 0.205366, -0.216152, 0.263729, -0.404276, -0.263334, 0.578678, -0.601142, -0.401716, -0.014413, -0.005301, -0.359897, 0.202121, -0.407603, 0.18647, -0.156058, -0.097691, -0.101931, -0.129085, -0.015924, -0.029824, -0.024502, -0.331193, 0.127637, 0.126111, 0.141738, 0.139757, 0.128424, 0.140209, 0.308178, 0.069848, 0.079376, 0.093946, 0.106022, 0.120197, 0.119477, 0.125221, 0.107983, 0.110438, 0.120657, 0.11065, 0.122455, 0.119914]"
O=C(O)c1nnn(Cc2ccc(Cl)c(Cl)c2)n1,"[-0.506648, 0.64645, -0.524866, 0.143988, -0.238023, -0.112307, 0.255605, -0.104615, 0.086038, -0.120263, -0.122842, 0.091369, -0.097678, 0.098081, -0.095137, -0.184632, -0.287936, 0.430361, 0.127, 0.130069, 0.116115, 0.133348, 0.136524]"
[O-][N+](=O)c1cc2c(cc1)OC1(C=C2n2c(=O)cccc2)CCCC1,"[-0.409994, 0.583054, -0.406978, 0.023291, -0.133933, -0.078076, 0.282997, -0.203263, -0.090318, -0.264247, 0.335685, -0.236835, 0.133698, -0.097256, 0.500741, -0.570814, -0.275089, 0.003127, -0.21174, 0.043459, -0.214784, -0.116506, -0.112963, -0.215108, 0.120112, 0.143071, 0.133252, 0.154441, 0.140701, 0.11482, 0.130453, 0.113049, 0.091613, 0.103746, 0.06984, 0.073907, 0.068642, 0.073304, 0.098038, 0.102861]"
Nc1ccc(F)c(C(=O)OCc2ccccc2)c1F,"[-0.656732, 0.165617, -0.155872, -0.236084, 0.284479, -0.151054, -0.291177, 0.61341, -0.517859, -0.278864, 0.027876, 0.063247, -0.141479, -0.094104, -0.107366, -0.092258, -0.148728, 0.195026, -0.121433, 0.336441, 0.322352, 0.132908, 0.146192, 0.084914, 0.090145, 0.108709, 0.103873, 0.10395, 0.103388, 0.110483]"
COc1ccc2c3c1O[C@@H]1[C@@H](O)[C@@H]4C[C@@H]4[C@@H]4[C@@H](C2)N(C)CC[C@]314,"[-0.129816, -0.198212, 0.152874, -0.240243, -0.158286, 0.068986, -0.111419, 0.107841, -0.27535, 0.071871, 0.195685, -0.572536, -0.094528, -0.268592, -0.05151, -0.070184, 0.097571, -0.218929, -0.190534, -0.232696, -0.015487, -0.192224, 0.052831, 0.094853, 0.094629, 0.107723, 0.11423, 0.106865, 0.060088, 0.045993, 0.381305, 0.10094, 0.116329, 0.113994, 0.080911, 0.066992, 0.051477, 0.087658, 0.090718, 0.099393, 0.097336, 0.073804, 0.072715, 0.043378, 0.078456, 0.093098]"
CSc1nncn1NS(=O)(=O)c1ccc(C)cc1,"[-0.338394, -0.012326, 0.167706, -0.304847, -0.249753, 0.038881, 0.103928, -0.468629, 1.142274, -0.538153, -0.572264, -0.130745, -0.063555, -0.155253, 0.198392, -0.383754, -0.147705, -0.062727, 0.141945, 0.145396, 0.15847, 0.143899, 0.317525, 0.124622, 0.124593, 0.125208, 0.126374, 0.130993, 0.125638, 0.112262]"
CCOC(=O)C1CN(Cc2ccccc2)CC1(F)F,"[-0.372344, 0.126179, -0.30141, 0.621903, -0.539549, -0.297826, -0.040677, -0.192889, -0.080415, 0.083023, -0.158327, -0.097231, -0.108899, -0.100316, -0.144428, -0.200738, 0.553481, -0.249912, -0.24089, 0.123261, 0.113691, 0.117916, 0.066876, 0.07708, 0.15524, 0.097645, 0.079618, 0.056011, 0.087967, 0.109277, 0.105739, 0.104332, 0.108765, 0.10884, 0.116395, 0.112615]"
CNC1(C)CCN(C(C)=O)c2c1ccc1c2OCC1,"[-0.175766, -0.42832, 0.274301, -0.398678, -0.229486, -0.020403, -0.18116, 0.583262, -0.476939, -0.579132, 0.02524, -0.044916, -0.162464, -0.150369, -0.001236, 0.129041, -0.240426, 0.07157, -0.184576, 0.095862, 0.096563, 0.062923, 0.241118, 0.114565, 0.123108, 0.117697, 0.090343, 0.097554, 0.07232, 0.092441, 0.133181, 0.147075, 0.153214, 0.101169, 0.113418, 0.071454, 0.071048, 0.098664, 0.09674]"
CC[C@]12OC(=N)[C@](C#N)([C@@H]1C)C(C#N)(C#N)[C@@H](c1ccccn1)O2,"[-0.314217, -0.183157, 0.423907, -0.310699, 0.458114, -0.650822, -0.038172, 0.278336, -0.3769, -0.090422, -0.34144, 0.022763, 0.251477, -0.351005, 0.255628, -0.353674, 0.101488, 0.176922, -0.158924, -0.027988, -0.141781, 0.106587, -0.359087, -0.325896, 0.101568, 0.109538, 0.110798, 0.113888, 0.102438, 0.348922, 0.117955, 0.124687, 0.132335, 0.134713, 0.086322, 0.130579, 0.118734, 0.122999, 0.09349]"
Cc1ccc(S(=O)(=O)Nc2nc(=O)[nH]c3ccccc23)cc1,"[-0.384802, 0.192124, -0.155958, -0.068718, -0.141205, 1.194132, -0.539441, -0.539538, -0.541629, 0.459881, -0.556134, 0.69918, -0.596808, -0.447879, 0.261834, -0.207448, -0.04429, -0.129953, -0.088124, -0.135005, -0.06534, -0.15618, 0.130702, 0.125177, 0.124176, 0.122644, 0.124789, 0.318297, 0.337816, 0.129967, 0.110877, 0.110796, 0.112346, 0.121072, 0.122641]"
Cn1nc(C(=O)NCC2CCCO2)c2c1-c1ccsc1CC2,"[-0.248888, 0.201059, -0.354588, -0.03101, 0.518443, -0.563209, -0.404507, -0.048153, 0.182823, -0.193447, -0.151991, 0.06992, -0.327484, -0.041271, 0.020744, -0.023219, -0.154148, -0.195469, 0.054821, 0.004159, -0.143564, -0.126844, 0.13807, 0.120446, 0.124457, 0.285091, 0.090408, 0.075413, 0.047661, 0.090671, 0.084672, 0.076091, 0.079135, 0.038988, 0.056515, 0.119398, 0.153684, 0.098656, 0.090442, 0.086008, 0.100019]"
C#CCN(CCC(=O)O)c1ccc2c(c1)OC(C)C(=O)N2C,"[-0.368669, 0.005308, -0.005448, -0.162877, -0.003945, -0.309663, 0.708495, -0.577921, -0.561438, 0.192754, -0.225193, -0.151154, 0.022891, 0.19432, -0.313325, -0.250033, 0.141234, -0.382924, 0.430957, -0.540344, -0.086424, -0.212767, 0.249563, 0.105919, 0.110278, 0.074905, 0.08223, 0.126844, 0.125317, 0.429305, 0.110534, 0.115536, 0.133723, 0.068122, 0.126225, 0.123533, 0.1255, 0.127259, 0.110178, 0.111196]"
Cc1oncc1C1NCCc2ccc(O)c(C(=O)O)c21,"[-0.398348, 0.269548, -0.087572, -0.242678, -0.016, -0.151369, 0.115464, -0.434064, 0.01387, -0.195553, 0.042935, -0.105177, -0.25421, 0.312978, -0.493269, -0.230737, 0.693239, -0.543124, -0.550252, 0.002378, 0.129255, 0.138522, 0.144702, 0.135047, 0.068992, 0.24758, 0.065453, 0.068153, 0.083537, 0.090413, 0.11322, 0.132209, 0.414033, 0.420824]"
O=C1N(CC)C2=N[C@H](CC)CN2c2[nH]c(Cc3ccccc3)nc21,"[-0.517637, 0.479937, -0.22731, 0.052929, -0.35073, 0.417206, -0.549169, 0.163924, -0.127949, -0.326753, -0.071859, -0.176654, 0.265075, -0.366232, 0.348194, -0.260684, 0.113086, -0.153545, -0.093022, -0.105735, -0.096121, -0.164185, -0.426531, -0.116928, 0.073173, 0.083831, 0.115711, 0.112703, 0.104198, 0.053419, 0.082035, 0.075881, 0.104466, 0.096717, 0.101447, 0.085682, 0.086302, 0.326559, 0.13153, 0.11564, 0.116433, 0.106981, 0.104635, 0.105454, 0.107894]"
O=C(OCC)[C@H]1[C@@]2(C)OC(=N)[C@](C#N)(C2(C#N)C#N)[C@@H]1c1occc1,"[-0.503764, 0.600345, -0.276158, 0.124634, -0.366195, -0.241988, 0.312427, -0.428368, -0.293507, 0.457792, -0.63753, -0.033639, 0.283041, -0.371504, -0.025976, 0.269856, -0.34906, 0.269107, -0.348812, -0.075003, 0.158283, -0.145771, 0.044728, -0.196446, -0.21993, 0.073849, 0.07169, 0.117203, 0.118153, 0.121128, 0.13797, 0.153407, 0.152389, 0.150873, 0.354491, 0.1247, 0.12082, 0.147551, 0.149214]"
O=C1c2nc(-c3ncccc3)ccc2C(=O)C(OC)=C1N,"[-0.40151, 0.352107, 0.103808, -0.323943, 0.186857, 0.175219, -0.353172, 0.096614, -0.143904, -0.034653, -0.149537, -0.126511, -0.040576, -0.075451, 0.331577, -0.449127, -0.02355, -0.196581, -0.135713, 0.116386, -0.558022, 0.085583, 0.119455, 0.112103, 0.117867, 0.12048, 0.126203, 0.095898, 0.101555, 0.094633, 0.337112, 0.338792]"
NS(=O)(=O)c1cncc(C(=O)O)c1OC1CC1,"[-0.810014, 1.251546, -0.587386, -0.585914, -0.272657, 0.140716, -0.337697, 0.139435, -0.227942, 0.665627, -0.537791, -0.552112, 0.313259, -0.211646, 0.166148, -0.26598, -0.265013, 0.362216, 0.366907, 0.110432, 0.107403, 0.427463, 0.084069, 0.13241, 0.127237, 0.120618, 0.138667]"
COC(CNc1ncnc2c1c(SC)nn2C)c1ccc(F)cc1,"[-0.133677, -0.260744, 0.122891, -0.035302, -0.344378, 0.427188, -0.494244, 0.280735, -0.485268, 0.270902, -0.266213, 0.117159, -0.038745, -0.341261, -0.346146, 0.137291, -0.239289, 0.005505, -0.094279, -0.23108, 0.299545, -0.169254, -0.227389, -0.107467, 0.084398, 0.082604, 0.102505, 0.051708, 0.085467, 0.08908, 0.267497, 0.076001, 0.137523, 0.155508, 0.138894, 0.116828, 0.125527, 0.130848, 0.11341, 0.141863, 0.138917, 0.114944]"
COc1cc(C)c(Cl)c(C)c1C(OCCN)C1CC1,"[-0.128081, -0.199512, 0.222375, -0.307557, 0.129911, -0.366097, -0.004847, -0.126457, 0.093473, -0.376436, -0.141326, 0.161278, -0.295661, 0.04188, 0.044665, -0.690149, -0.055983, -0.236918, -0.232271, 0.096654, 0.096284, 0.108311, 0.119782, 0.118583, 0.122449, 0.118923, 0.1147, 0.121455, 0.117317, 0.043412, 0.05045, 0.055749, 0.053116, 0.048171, 0.279129, 0.273084, 0.09307, 0.111615, 0.109306, 0.109608, 0.106545]"
CSc1ncc2c(n1)-c1ccccc1N(C)S2(=O)=O,"[-0.346178, -0.021535, 0.349482, -0.371024, 0.171595, -0.267393, 0.283986, -0.395932, -0.098583, -0.071533, -0.131853, -0.046224, -0.200654, 0.187248, -0.244284, -0.202033, 1.142696, -0.558836, -0.554663, 0.140388, 0.140352, 0.156739, 0.118965, 0.108473, 0.113563, 0.112545, 0.119627, 0.125246, 0.129361, 0.110457]"
COC(=O)C(c1c(F)cccc1Cl)N1CCNCC1,"[-0.121316, -0.258878, 0.536439, -0.489868, -0.042583, -0.119151, 0.277829, -0.141061, -0.233055, -0.040864, -0.186683, 0.122238, -0.061345, -0.192882, -0.051317, -0.001643, -0.456669, -0.010582, -0.054726, 0.112814, 0.105224, 0.095581, 0.101303, 0.143956, 0.119408, 0.131239, 0.045363, 0.070144, 0.070803, 0.062319, 0.243469, 0.050572, 0.049125, 0.057269, 0.067525]"
CCOc1ccc(CC(=O)[C@@H]2C(=N)CCCC2=O)cc1OCC,"[-0.370096, 0.113793, -0.234247, 0.149064, -0.194001, -0.160956, 0.110565, -0.306021, 0.514116, -0.450539, -0.315096, 0.386575, -0.653613, -0.23527, -0.102112, -0.269098, 0.49973, -0.475837, -0.271788, 0.154318, -0.247328, 0.120167, -0.375513, 0.110149, 0.112398, 0.111585, 0.058933, 0.056894, 0.126506, 0.113988, 0.12619, 0.124364, 0.153203, 0.303245, 0.114695, 0.103391, 0.089768, 0.064014, 0.128163, 0.116544, 0.124573, 0.069327, 0.054206, 0.112896, 0.122081, 0.116073]"
Cc1nn(C)c(C)c1S(=O)(=O)Nc1ncc(C(C)C)s1,"[-0.394477, 0.281265, -0.37922, 0.176952, -0.248885, 0.227517, -0.403377, -0.39476, 1.223691, -0.566026, -0.564475, -0.546776, 0.352675, -0.453404, -0.025594, -0.043885, 0.114348, -0.363478, -0.360819, -0.035785, 0.138676, 0.137255, 0.141358, 0.125012, 0.144082, 0.125321, 0.155902, 0.147488, 0.137923, 0.338155, 0.112162, 0.058939, 0.105858, 0.106222, 0.107726, 0.108207, 0.109062, 0.105166]"
CC(c1ccc(Br)s1)S(N)(=O)=O,"[-0.3491, -0.112021, 0.000966, -0.140256, -0.159266, 0.008487, -0.053277, 0.0732, 1.223731, -0.806061, -0.600218, -0.605154, 0.135304, 0.12596, 0.120184, 0.132359, 0.137752, 0.144003, 0.361886, 0.361521]"
CC(C)N=C(N)CCn1cnc2c1c(=O)n(C)c(=O)n2C,"[-0.378393, 0.258585, -0.381361, -0.53447, 0.454164, -0.699359, -0.26267, -0.017868, 0.03228, 0.118295, -0.462936, 0.26242, -0.175762, 0.465693, -0.524229, -0.182797, -0.200902, 0.568509, -0.572202, -0.144038, -0.191977, 0.107352, 0.105473, 0.108837, 0.023224, 0.105588, 0.104829, 0.104206, 0.317789, 0.322883, 0.111927, 0.113883, 0.094187, 0.100135, 0.129829, 0.117642, 0.124791, 0.114513, 0.130716, 0.117132, 0.114083]"
N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccc(F)cc1,"[-0.487052, 0.301587, -0.289656, 0.460062, -0.651706, -0.510959, 0.336469, -0.212037, 0.311233, -0.620912, -0.272717, 0.556398, -0.506205, -0.212881, 0.17731, -0.141522, -0.21718, 0.294207, -0.167504, -0.221642, -0.136568, 0.351296, 0.349979, 0.3376, 0.345234, 0.140374, 0.139648, 0.133064, 0.14358, 0.144292, 0.126209]"
O=C1O[C@H]2[C@@]34[C@@]1(O[C@](C(C)(C)C)([C@@]31[C@@H](O)C(=O)OC1)C2)CCC4,"[-0.487001, 0.54878, -0.314652, 0.166521, -0.008175, 0.130023, -0.316143, 0.191895, 0.200052, -0.384945, -0.380344, -0.379285, -0.049005, 0.079966, -0.501097, 0.537946, -0.508034, -0.262539, 0.023996, -0.306258, -0.1979, -0.119815, -0.174395, 0.079171, 0.109123, 0.117446, 0.114873, 0.110724, 0.118244, 0.113706, 0.123619, 0.108025, 0.105069, 0.068901, 0.388826, 0.086355, 0.082744, 0.114003, 0.126224, 0.099265, 0.103556, 0.079898, 0.074334, 0.090508, 0.095793]"
Cc1noc(C)c1C1SC(Br)=NC1=O,"[-0.382522, 0.235041, -0.29284, -0.078112, 0.27836, -0.408357, -0.191242, -0.095718, -0.025074, 0.240603, 0.016215, -0.453783, 0.583263, -0.445619, 0.13788, 0.146893, 0.139338, 0.143778, 0.150688, 0.156398, 0.144812]"
Cc1nc(C(F)(F)F)c(CC(F)(F)F)c(=O)[nH]1,"[-0.453434, 0.512061, -0.451376, 0.048565, 0.750028, -0.240149, -0.246217, -0.234592, -0.074373, -0.366938, 0.794392, -0.254726, -0.246995, -0.255475, 0.529152, -0.538983, -0.409219, 0.155904, 0.154788, 0.157423, 0.155302, 0.164348, 0.350513]"
CCOC(=O)c1cc2nc(C)n(CC)c2cc1N(CC)C(C)=O,"[-0.375699, 0.12472, -0.295358, 0.596521, -0.512668, -0.141468, -0.158547, 0.152596, -0.510434, 0.378276, -0.424727, -0.109493, 0.035709, -0.359408, 0.090558, -0.244408, 0.156216, -0.24256, 0.038547, -0.350961, 0.584476, -0.475182, -0.578375, 0.118057, 0.115729, 0.121625, 0.066266, 0.070745, 0.135135, 0.141063, 0.142981, 0.154237, 0.083128, 0.080457, 0.113868, 0.120467, 0.114464, 0.132826, 0.081596, 0.064899, 0.098124, 0.114457, 0.11273, 0.147168, 0.149473, 0.142175]"
Cc1nn2c(CNC(=O)c3c(F)cccc3Cl)c(C)nc2s1,"[-0.392018, 0.231103, -0.28055, 0.062112, -0.043376, 0.007829, -0.423431, 0.551439, -0.521959, -0.228598, 0.30473, -0.142339, -0.235002, -0.035311, -0.187056, 0.151104, -0.083611, 0.197577, -0.374716, -0.474222, 0.184914, 0.007803, 0.147459, 0.155134, 0.150267, 0.111001, 0.090342, 0.282624, 0.146893, 0.120687, 0.135088, 0.127015, 0.121795, 0.13527]"
CCCCCCC(N)c1csc(S(N)(=O)=O)c1,"[-0.327366, -0.073916, -0.124882, -0.123189, -0.124465, -0.174538, 0.181137, -0.703219, 0.036095, -0.221274, 0.157141, -0.224268, 1.248018, -0.802975, -0.588278, -0.599391, -0.133402, 0.096662, 0.097826, 0.099134, 0.055866, 0.060462, 0.058123, 0.065385, 0.06373, 0.065539, 0.065755, 0.065294, 0.077093, 0.081136, 0.054138, 0.285115, 0.284984, 0.163184, 0.361517, 0.352955, 0.144877]"
Fc1cc(-c2nc3c(nc(C#CC4CCCC4)nc3N)n2C)ccc1,"[-0.163104, 0.311766, -0.246302, 0.044212, 0.255798, -0.437132, -0.052672, 0.257521, -0.5032, 0.469148, -0.232026, -0.052216, 0.076131, -0.147368, -0.117434, -0.117961, -0.148626, -0.534587, 0.436424, -0.641524, -0.044133, -0.208206, -0.151744, -0.05363, -0.230338, 0.146504, 0.07779, 0.076668, 0.078114, 0.063492, 0.066748, 0.063656, 0.06741, 0.078589, 0.077124, 0.347673, 0.354431, 0.126481, 0.119325, 0.11133, 0.1157, 0.115522, 0.14465]"
COc1cc(C)cc(C)c1-c1cnnc(N)c1C(N)=O,"[-0.129789, -0.206289, 0.22081, -0.315468, 0.197877, -0.374845, -0.264277, 0.152131, -0.369511, -0.149786, 0.10771, -0.066358, -0.149075, -0.299629, 0.404077, -0.646249, -0.222366, 0.623404, -0.680002, -0.581872, 0.097644, 0.101915, 0.112149, 0.121943, 0.120013, 0.121297, 0.119217, 0.112648, 0.120825, 0.120671, 0.12344, 0.109347, 0.345205, 0.343524, 0.325688, 0.353983]"
Cc1nc(Cc2ccc(F)cc2)sc1C(N)=O,"[-0.391728, 0.291538, -0.41381, 0.225678, -0.229744, 0.080543, -0.116308, -0.227946, 0.297165, -0.167644, -0.226388, -0.112394, 0.018734, -0.243657, 0.627603, -0.700985, -0.566342, 0.134309, 0.131458, 0.133959, 0.128566, 0.121444, 0.111742, 0.142, 0.143444, 0.116967, 0.342801, 0.348996]"
CN(CC1(C)OCCO1)S(=O)(=O)c1ccccc1N,"[-0.219047, -0.24969, -0.150065, 0.481307, -0.461547, -0.347339, 0.038035, 0.036282, -0.336755, 1.124614, -0.592708, -0.583889, -0.258861, -0.053625, -0.155294, -0.03691, -0.230951, 0.338012, -0.643477, 0.093973, 0.102391, 0.121293, 0.088505, 0.108373, 0.13098, 0.13845, 0.137136, 0.062391, 0.070243, 0.057133, 0.074386, 0.107995, 0.112244, 0.106375, 0.127545, 0.331451, 0.331047]"
COc1ccc(-c2ccc(C(C)=O)nc2)cc1OC,"[-0.13288, -0.187647, 0.142202, -0.218226, -0.148942, 0.048527, 0.042683, -0.087919, -0.131264, 0.098713, 0.496674, -0.463518, -0.485315, -0.327374, 0.048283, -0.251842, 0.163692, -0.194049, -0.128851, 0.110087, 0.097288, 0.097636, 0.123966, 0.10721, 0.119253, 0.125706, 0.141883, 0.14074, 0.151485, 0.08963, 0.130613, 0.095004, 0.091723, 0.09483]"
COCc1onc(-c2ccc(Cl)cc2)c1C(C)=O,"[-0.138567, -0.238853, -0.02478, 0.235027, -0.048921, -0.255568, 0.164026, 0.034193, -0.101447, -0.149567, 0.161827, -0.135627, -0.153774, -0.101494, -0.272686, 0.555049, -0.463483, -0.497102, 0.109351, 0.082328, 0.086714, 0.109532, 0.091963, 0.125308, 0.131916, 0.136094, 0.125276, 0.144483, 0.146227, 0.142553]"
CC1(C)NC(c2ccc(Br)cc2)CNC1=O,"[-0.408349, 0.237836, -0.395156, -0.483342, 0.096591, 0.046722, -0.120001, -0.139676, 0.112594, -0.14372, -0.135196, -0.123403, -0.034852, -0.400284, 0.510477, -0.580281, 0.125409, 0.127942, 0.111877, 0.114618, 0.117712, 0.116429, 0.249093, 0.044954, 0.110606, 0.129518, 0.125948, 0.118727, 0.096596, 0.060501, 0.310111]"
Cc1sc(Br)cc1C1(C)CCCN1,"[-0.351386, 0.052949, 0.010504, 0.003337, -0.068998, -0.205118, -0.044075, 0.284826, -0.400498, -0.204133, -0.15147, 0.014366, -0.473368, 0.130496, 0.125449, 0.12167, 0.136993, 0.118446, 0.113792, 0.11956, 0.082744, 0.079743, 0.075142, 0.071019, 0.04805, 0.069534, 0.240426]"
Cc1ccnc2c1N=C(N)c1cccnc1N2C1CC1,"[-0.359828, 0.137804, -0.233873, 0.082536, -0.384858, 0.241065, 0.054979, -0.466605, 0.439812, -0.654403, -0.14196, -0.047, -0.168504, 0.102215, -0.339658, 0.321708, -0.255277, 0.118169, -0.262642, -0.259271, 0.117088, 0.118363, 0.122195, 0.117996, 0.079014, 0.324518, 0.337435, 0.11791, 0.123608, 0.092191, 0.079043, 0.111125, 0.109496, 0.113734, 0.111874]"
CCn1cc(C2NC(CO)(CO)C3CN(C)CC23)cn1,"[-0.355723, 0.002996, 0.176955, -0.154303, -0.053446, 0.135009, -0.522875, 0.145294, 0.041368, -0.524276, 0.058056, -0.558786, -0.082464, -0.062411, -0.187587, -0.227392, -0.061186, -0.066019, -0.074253, -0.349353, 0.118498, 0.117893, 0.109521, 0.077329, 0.09376, 0.133541, 0.05002, 0.233568, 0.057235, 0.084617, 0.374807, 0.07472, 0.042838, 0.364519, 0.061082, 0.066769, 0.075957, 0.093706, 0.095198, 0.073608, 0.079933, 0.055417, 0.059352, 0.126509]"
COc1ccc(F)c(C(C)(C)N)c1Br,"[-0.124437, -0.209391, 0.197068, -0.203011, -0.215292, 0.227972, -0.146378, -0.109741, 0.383496, -0.403615, -0.42611, -0.68844, -0.005458, -0.120529, 0.09465, 0.113206, 0.095277, 0.127768, 0.142651, 0.114819, 0.121381, 0.122867, 0.111248, 0.109807, 0.114319, 0.287674, 0.288197]"
Fc1c(OC[C@H](NC(=O)[C@@H](C#N)C(C)(C)C)C)cc(F)cc1,"[-0.142135, 0.163393, 0.179293, -0.208602, -0.001669, 0.195009, -0.462042, 0.547759, -0.530471, -0.201531, 0.32696, -0.457411, 0.274058, -0.397671, -0.394617, -0.399048, -0.391624, -0.3534, 0.311602, -0.162306, -0.246063, -0.181642, 0.085509, 0.076078, 0.066577, 0.307451, 0.129331, 0.118118, 0.115581, 0.119504, 0.121067, 0.112711, 0.116001, 0.111397, 0.113112, 0.126681, 0.119915, 0.118833, 0.129214, 0.155553, 0.144057, 0.14547]"
O=S(Cc1ncc2cnccn12)c1ccccc1,"[-0.576581, 0.532197, -0.34138, 0.277496, -0.391104, -0.069497, 0.061237, 0.068209, -0.32676, 0.00662, -0.04998, -0.013989, -0.038526, -0.127449, -0.085876, -0.087507, -0.086502, -0.101604, 0.168336, 0.14106, 0.133021, 0.110696, 0.109912, 0.120144, 0.111366, 0.112021, 0.107524, 0.113663, 0.123249]"
CC(c1nnc(SCCC(N)=O)n1-c1ccc(F)cc1)N(C)C,"[-0.376789, 0.084523, 0.2121, -0.280648, -0.273923, 0.193899, -0.072674, -0.096351, -0.267459, 0.645796, -0.695671, -0.6101, -0.130884, 0.144503, -0.123412, -0.212183, 0.30551, -0.159, -0.203615, -0.125544, -0.147511, -0.229759, -0.234171, 0.116694, 0.120681, 0.120458, 0.061287, 0.127674, 0.106325, 0.11333, 0.117999, 0.343195, 0.302192, 0.133207, 0.149922, 0.147618, 0.126322, 0.104962, 0.103244, 0.076416, 0.079353, 0.106116, 0.096367]"
Nc1ncncc1-c1noc(C2CCCN2C2CCCCC2)n1,"[-0.609766, 0.465776, -0.479968, 0.285651, -0.428004, 0.147217, -0.197701, 0.325146, -0.295015, -0.079721, 0.373365, 0.045109, -0.156933, -0.138514, -0.026865, -0.261288, 0.116827, -0.184322, -0.113581, -0.120516, -0.120637, -0.179016, -0.495174, 0.352616, 0.317559, 0.081812, 0.098827, 0.079002, 0.087725, 0.086001, 0.071922, 0.079272, 0.053353, 0.074228, 0.042064, 0.080001, 0.074299, 0.065174, 0.065454, 0.06251, 0.062427, 0.072571, 0.06015, 0.079359, 0.081609]"
CCNC(=O)Nc1nc(SC)sc1C(=O)OCC,"[-0.361864, 0.088977, -0.477389, 0.693998, -0.565507, -0.474671, 0.410105, -0.389851, 0.134267, 0.019883, -0.340226, 0.063412, -0.33313, 0.582088, -0.550427, -0.281667, 0.120637, -0.363679, 0.105449, 0.111475, 0.113049, 0.059068, 0.075735, 0.314282, 0.315103, 0.142552, 0.158065, 0.15287, 0.065523, 0.065511, 0.115767, 0.115882, 0.11471]"
Cn1ncc2ccc(F)c(C(O)c3ccncc3)c12,"[-0.246724, 0.143615, -0.304587, -0.055114, -0.039405, -0.077275, -0.249795, 0.278945, -0.140397, -0.152617, 0.202632, -0.543285, 0.072429, -0.192854, 0.101334, -0.357322, 0.104652, -0.193541, 0.059927, 0.121578, 0.109063, 0.138141, 0.12875, 0.119216, 0.141964, 0.04785, 0.375258, 0.114442, 0.085241, 0.085746, 0.122134]"
COc1coc(C(=O)Nc2nc3ccccc3[nH]2)cc1=O,"[-0.143479, -0.152924, 0.056017, -0.036706, -0.110882, 0.141319, 0.502221, -0.502219, -0.429289, 0.504464, -0.543846, 0.153613, -0.162848, -0.120634, -0.10691, -0.192487, 0.146183, -0.382039, -0.291417, 0.39393, -0.474838, 0.120699, 0.102021, 0.102174, 0.123527, 0.336366, 0.120866, 0.105044, 0.102368, 0.126083, 0.341347, 0.172277]"
Cc1nocc1-c1coc2cccc(Br)c12,"[-0.379872, 0.230899, -0.29191, -0.040868, 0.012841, -0.103533, -0.015597, 0.010105, -0.161125, 0.216269, -0.201419, -0.067206, -0.16736, 0.089796, -0.108537, -0.093669, 0.142151, 0.133386, 0.138245, 0.140693, 0.133819, 0.142508, 0.115912, 0.124472]"
s1cc2c(c1)C(N1CCN(C=O)CC1)=Nc1c(cccc1)N2C=O,"[0.16166, -0.286093, 0.137084, -0.086616, -0.199233, 0.325636, -0.186724, -0.048341, -0.056667, -0.127134, 0.346968, -0.526638, -0.044734, -0.040641, -0.43183, 0.161535, 0.097956, -0.152161, -0.104851, -0.094494, -0.168939, -0.16848, 0.385357, -0.483381, 0.174678, 0.167828, 0.071981, 0.090498, 0.077985, 0.096202, 0.053906, 0.09834, 0.07663, 0.090902, 0.071698, 0.123686, 0.107648, 0.107621, 0.120761, 0.060393]"
CS(=O)(=O)Nc1ccccc1CNC(=O)CC1CCCCC1,"[-0.528409, 1.275984, -0.563662, -0.599401, -0.570023, 0.187813, -0.172746, -0.087226, -0.108222, -0.131508, -0.015188, 0.002635, -0.42928, 0.584186, -0.593182, -0.307946, 0.061064, -0.156147, -0.122811, -0.124483, -0.114397, -0.168444, 0.190457, 0.196844, 0.18953, 0.308023, 0.12036, 0.108027, 0.106629, 0.112651, 0.100228, 0.061326, 0.264686, 0.106538, 0.108077, 0.051237, 0.071132, 0.071042, 0.063155, 0.061042, 0.063462, 0.062552, 0.060885, 0.063499, 0.075639, 0.064374]"
CC(=O)N[C@@H]1[C@H](N=C(N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,"[-0.481024, 0.642847, -0.65367, -0.441817, 0.057174, 0.158119, -0.634792, 0.629067, -0.715546, -0.736205, -0.243014, 0.094031, 0.623437, -0.547679, -0.540624, -0.221289, 0.091655, 0.127651, -0.529706, 0.151576, -0.57843, 0.041791, -0.568771, 0.153497, 0.15099, 0.158744, 0.296076, 0.079544, 0.061561, 0.346969, 0.344545, 0.341104, 0.337214, 0.129893, 0.435303, 0.06926, 0.055034, 0.38283, 0.04634, 0.378501, 0.059835, 0.056243, 0.391739]"
Nc1cccc(Cn2c(=O)c(Cc3ccco3)nn3cnnc23)c1,"[-0.669898, 0.312053, -0.237124, -0.072215, -0.20557, 0.092755, -0.051579, -0.136581, 0.427634, -0.475484, 0.135588, -0.251852, 0.228072, -0.258444, -0.199817, 0.019873, -0.161281, -0.209658, 0.064576, 0.044287, -0.235912, -0.330207, 0.310838, -0.274595, 0.321342, 0.322466, 0.116432, 0.104737, 0.10883, 0.11266, 0.107001, 0.129568, 0.140676, 0.149644, 0.142614, 0.115344, 0.148971, 0.114256]"
Cn1cc(N2CCCC(Nc3nc(C4CC4)no3)C2)cn1,"[-0.248405, 0.23246, -0.217552, 0.075666, -0.183662, -0.02213, -0.142131, -0.192267, 0.152231, -0.432988, 0.539196, -0.601208, 0.349896, -0.073383, -0.211918, -0.211602, -0.343722, -0.140052, -0.083286, -0.138051, -0.340401, 0.133318, 0.118454, 0.114293, 0.140495, 0.052086, 0.081063, 0.081924, 0.083945, 0.086145, 0.091578, 0.070195, 0.322887, 0.111986, 0.117882, 0.116217, 0.116017, 0.117787, 0.063943, 0.087139, 0.125957]"
NC(=O)c1ccccc1-n1cc(Br)cn1,"[-0.692214, 0.610671, -0.560395, -0.120806, -0.105816, -0.097395, -0.070523, -0.154518, 0.130925, 0.147055, -0.113546, -0.005514, -0.083014, -0.043413, -0.280741, 0.35317, 0.341495, 0.117684, 0.112308, 0.115977, 0.124012, 0.134825, 0.13977]"
Cc1cc(=O)n2nc(CNC(c3ccccc3)C(C)C)sc2n1,"[-0.403567, 0.373458, -0.407958, 0.513468, -0.543335, -0.005732, -0.242356, 0.170929, -0.046494, -0.42981, 0.084925, 0.051943, -0.123551, -0.082774, -0.095906, -0.085982, -0.149382, 0.069902, -0.361769, -0.362113, 0.02929, 0.266589, -0.470953, 0.130968, 0.137048, 0.138043, 0.15616, 0.11712, 0.087291, 0.254205, 0.045109, 0.093012, 0.103635, 0.103605, 0.101712, 0.101666, 0.047196, 0.106348, 0.111077, 0.102501, 0.105584, 0.104547, 0.104352]"
CN1c2ccccc2C(=O)NC1c1cc2ccccc2[nH]c1=O,"[-0.220007, -0.165644, 0.183754, -0.212102, -0.054458, -0.144707, -0.066338, -0.162059, 0.546446, -0.581846, -0.47423, 0.238323, -0.146496, -0.078027, -0.005678, -0.111128, -0.128772, -0.060576, -0.213903, 0.221773, -0.378287, 0.518741, -0.579962, 0.124176, 0.095294, 0.110243, 0.115542, 0.107335, 0.106926, 0.110738, 0.33189, 0.07161, 0.113244, 0.114829, 0.111559, 0.110213, 0.128447, 0.323136]"
COC(=O)CNC(=O)Cn1ccc2ccc(Cl)cc12,"[-0.130019, -0.249288, 0.577574, -0.51124, -0.127594, -0.39813, 0.553605, -0.578424, -0.165255, -0.011889, -0.053144, -0.257988, 0.011799, -0.105092, -0.199546, 0.162504, -0.138036, -0.263564, 0.114525, 0.109358, 0.096764, 0.111402, 0.131781, 0.105657, 0.313013, 0.132687, 0.120484, 0.128692, 0.139657, 0.119764, 0.123889, 0.136056]"
O=c1nc2oc(C#CCCCCC)cc2cn1COCCO,"[-0.573587, 0.630726, -0.545003, 0.436165, -0.209115, 0.281397, -0.238169, 0.010691, -0.106584, -0.11048, -0.129862, -0.07677, -0.331169, -0.251481, -0.118169, 0.075401, -0.137783, 0.148055, -0.298414, -0.000745, 0.088929, -0.555017, 0.107284, 0.104913, 0.073861, 0.073672, 0.069049, 0.066015, 0.060889, 0.063204, 0.10035, 0.100375, 0.099939, 0.165599, 0.127516, 0.089343, 0.072187, 0.059805, 0.073053, 0.054288, 0.071427, 0.378214]"
CC12CCC3C(CC1=O)(C2)C(=O)CC1C(C)(C(=O)O)CCCC31C,"[-0.3721, 0.076707, -0.157525, -0.149916, -0.058897, 0.016508, -0.30712, 0.480113, -0.472563, -0.232948, 0.462168, -0.479888, -0.295001, -0.033641, 0.033216, -0.376579, 0.632498, -0.555309, -0.533917, -0.167182, -0.115991, -0.178299, 0.126917, -0.387711, 0.108869, 0.114625, 0.115118, 0.083243, 0.078341, 0.080564, 0.074522, 0.053999, 0.137701, 0.125455, 0.098871, 0.096312, 0.125503, 0.102275, 0.060389, 0.118111, 0.120436, 0.119951, 0.418409, 0.085173, 0.08581, 0.070305, 0.079139, 0.083722, 0.077601, 0.115056, 0.108462, 0.108499]"
CN(CCc1cn[nH]c1)Cc1nc(Cc2ccccc2F)no1,"[-0.230188, -0.125093, -0.02483, -0.16042, -0.007343, -0.085947, -0.309915, -0.093516, -0.085477, -0.139545, 0.401503, -0.501778, 0.354819, -0.223915, -0.005167, -0.118908, -0.120884, -0.06973, -0.228901, 0.244272, -0.156612, -0.288227, -0.083199, 0.106858, 0.101832, 0.080942, 0.046554, 0.069487, 0.083111, 0.091312, 0.122252, 0.304968, 0.104718, 0.097997, 0.11805, 0.135, 0.124724, 0.111907, 0.108183, 0.110275, 0.140828]"
CCOC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)CC)c1C,"[-0.364174, 0.113764, -0.257393, 0.590783, -0.547711, -0.265273, 0.201759, -0.372629, 0.538119, -0.488466, 0.067285, -0.189889, -0.19377, 0.046725, -0.137729, 0.021907, -0.215535, 0.463532, -0.455987, -0.206195, -0.308649, 0.193805, -0.377605, 0.11837, 0.116484, 0.116525, 0.068324, 0.068765, 0.330056, 0.158729, 0.151462, 0.122998, 0.100903, 0.104986, 0.102273, 0.103541, 0.103746, 0.123747, 0.123269, 0.129149]"
O(c1nc(N)nc2n(C3OC(O)C(O)C3)cnc12)Cc1ccccc1,"[-0.215406, 0.408034, -0.582628, 0.614502, -0.681493, -0.573724, 0.30812, -0.161729, 0.320485, -0.369919, 0.36302, -0.608825, 0.173591, -0.566073, -0.277761, 0.140445, -0.390474, -0.098267, 0.027569, 0.069754, -0.153301, -0.095928, -0.11274, -0.096242, -0.142946, 0.347729, 0.352074, 0.061098, 0.027217, 0.394252, 0.06085, 0.39317, 0.119819, 0.130052, 0.111544, 0.086361, 0.085751, 0.111308, 0.102705, 0.102713, 0.104998, 0.110294]"
COc1cccc(C(CN2CCNCC2)C(C)C)c1,"[-0.128888, -0.221163, 0.267067, -0.235673, -0.071559, -0.182428, 0.116618, -0.065837, -0.066564, -0.191036, -0.054828, -0.009004, -0.438965, 0.001633, -0.05709, 0.104713, -0.360948, -0.361783, -0.30046, 0.107638, 0.094826, 0.094868, 0.125327, 0.100386, 0.101579, 0.059024, 0.043895, 0.064197, 0.071153, 0.037705, 0.055468, 0.066913, 0.237997, 0.063644, 0.066434, 0.061621, 0.045905, 0.038655, 0.10149, 0.104154, 0.099663, 0.102658, 0.097086, 0.099244, 0.114667]"
O=C1C=C2OC[C@@]3(O)[C@H](OC)[C@@]2(c2c(cc(O)c(O)c2)C3)C=C1,"[-0.51784, 0.485478, -0.391811, 0.274176, -0.224983, -0.00261, 0.255834, -0.576476, 0.047069, -0.23408, -0.138452, -0.016489, 0.004126, 0.073826, -0.261055, 0.214396, -0.481343, 0.190149, -0.499554, -0.267644, -0.260638, -0.061718, -0.231182, 0.159175, 0.086407, 0.092494, 0.38949, 0.073193, 0.106794, 0.089917, 0.087545, 0.140075, 0.404902, 0.411573, 0.123475, 0.108313, 0.103813, 0.111831, 0.131821]"
CC(C)N1C(=O)C2(CCN(S(C)(=O)=O)CC2)c2cccc(F)c21,"[-0.393131, 0.233812, -0.392422, -0.187614, 0.467724, -0.512278, 0.013099, -0.187176, -0.010055, -0.330515, 1.206839, -0.531288, -0.585473, -0.586229, -0.010028, -0.185461, -0.017983, -0.144583, -0.095315, -0.227845, 0.210308, -0.140912, 0.023875, 0.117126, 0.120496, 0.110973, 0.060038, 0.117341, 0.110643, 0.119875, 0.09605, 0.100211, 0.074074, 0.091159, 0.181202, 0.186927, 0.181166, 0.073628, 0.091684, 0.099648, 0.093799, 0.105494, 0.110796, 0.140319]"
O=C1Nc2csc(Br)c2NC12CCCC2,"[-0.546028, 0.505265, -0.384621, 0.165251, -0.307283, 0.066984, -0.130525, -0.041945, 0.09624, -0.40098, 0.158655, -0.201326, -0.112267, -0.111458, -0.188432, 0.336185, 0.172028, 0.275769, 0.093359, 0.093663, 0.064858, 0.075149, 0.065013, 0.071672, 0.094079, 0.090695]"
[O-][N+](=O)c1c(N2CCCCC2)c2c(cc1)=[N+]([O-])C1(N=2)CCCCC1,"[-0.437615, 0.572656, -0.445567, -0.084453, 0.124595, -0.025171, -0.039419, -0.143556, -0.123412, -0.152369, -0.02368, 0.150477, 0.030125, -0.177663, -0.111373, 0.242549, -0.415532, 0.278728, -0.415794, -0.194154, -0.110869, -0.124329, -0.116683, -0.196234, 0.087784, 0.094622, 0.078662, 0.092551, 0.070605, 0.072228, 0.093037, 0.083583, 0.090863, 0.078423, 0.129107, 0.128795, 0.100476, 0.10138, 0.077911, 0.070145, 0.065454, 0.068276, 0.068922, 0.078404, 0.104712, 0.102803]"
CC1(C)CC(=O)CC(C)(C)N1C(=O)CSc1ncccn1,"[-0.418858, 0.344015, -0.42295, -0.346109, 0.527881, -0.496595, -0.347389, 0.350328, -0.415167, -0.419027, -0.311198, 0.542544, -0.53945, -0.279996, -0.054468, 0.344402, -0.368732, 0.150694, -0.211857, 0.164288, -0.39044, 0.128766, 0.129469, 0.122644, 0.124075, 0.114179, 0.116551, 0.134381, 0.135085, 0.135385, 0.13129, 0.107102, 0.119135, 0.131688, 0.132479, 0.112012, 0.120061, 0.114616, 0.155069, 0.100396, 0.135475, 0.098224]"
COc1ccc2c(c1)nc(CC#N)n2C(C)(C)CO,"[-0.12785, -0.219854, 0.253496, -0.242947, -0.153735, 0.058565, 0.176245, -0.28697, -0.490427, 0.323762, -0.227772, 0.355577, -0.470833, -0.153056, 0.293459, -0.415925, -0.409233, 0.034687, -0.524425, 0.092768, 0.107751, 0.093728, 0.120678, 0.116647, 0.148956, 0.149108, 0.150003, 0.119663, 0.137688, 0.123136, 0.118239, 0.125733, 0.129841, 0.054442, 0.061943, 0.376914]"
CC1(C)c2sc(=O)[nH]c2SC(C(=O)O)C1C(=O)c1ccccc1,"[-0.395031, 0.228893, -0.406219, -0.119608, -0.046281, 0.49909, -0.520392, -0.372185, 0.110777, -0.048995, -0.13001, 0.6544, -0.535662, -0.548908, -0.154692, 0.426248, -0.424182, -0.032111, -0.102146, -0.089626, -0.07822, -0.090861, -0.10481, 0.119547, 0.107598, 0.122882, 0.121537, 0.136297, 0.112035, 0.341798, 0.136995, 0.425586, 0.096285, 0.115874, 0.112237, 0.109621, 0.111581, 0.110658]"
COC(=O)c1ccoc1C=C1CCN(C(=O)OC(C)(C)C)CC1,"[-0.130573, -0.249618, 0.593483, -0.546579, -0.216054, -0.205797, 0.019285, -0.138358, 0.265926, -0.304289, 0.169907, -0.201427, 0.004956, -0.248697, 0.668144, -0.60509, -0.357764, 0.452567, -0.436734, -0.417462, -0.436768, -0.00832, -0.199994, 0.102627, 0.109212, 0.103309, 0.149852, 0.123615, 0.129167, 0.109046, 0.101623, 0.083468, 0.063154, 0.125705, 0.12796, 0.121268, 0.118843, 0.118512, 0.120017, 0.127059, 0.12082, 0.122295, 0.060771, 0.082224, 0.102463, 0.106245]"
Cc1nnc(NC(=O)c2c(Cl)nc3ccccn23)s1,"[-0.384854, 0.215209, -0.252726, -0.310229, 0.304056, -0.396045, 0.525977, -0.502369, -0.16009, 0.2228, -0.031187, -0.481272, 0.31228, -0.18861, -0.047584, -0.15822, 0.01485, 0.056225, -0.011358, 0.13818, 0.139317, 0.146455, 0.309114, 0.149464, 0.12371, 0.134851, 0.132058]"
O=C(O)c1c(C2CCNC2)csc1Br,"[-0.506822, 0.666839, -0.539275, -0.199989, 0.074031, -0.010832, -0.177368, 0.01461, -0.442946, -0.015956, -0.242135, 0.124955, -0.021494, -0.028135, 0.421184, 0.065087, 0.081392, 0.081289, 0.070345, 0.053096, 0.239481, 0.075425, 0.05616, 0.161057]"
COC(c1nc(N)no1)c1c(Cl)cccc1Cl,"[-0.130798, -0.237203, 0.078557, 0.360001, -0.520419, 0.521603, -0.66507, -0.392417, -0.096585, -0.094809, 0.134669, -0.074, -0.16312, -0.038286, -0.165384, 0.130036, -0.106276, 0.083989, 0.090107, 0.112358, 0.084842, 0.350799, 0.358573, 0.131506, 0.116705, 0.130621]"
S(=O)(=O)(N)c1ccc(C(=O)NCC(F)(F)C(F)(F)F)cc1,"[1.230647, -0.590443, -0.590783, -0.82072, -0.112863, -0.072953, -0.105606, -0.018772, 0.53497, -0.526274, -0.395191, -0.113886, 0.332765, -0.189288, -0.175292, 0.636432, -0.213459, -0.219525, -0.214724, -0.102737, -0.069129, 0.36415, 0.363449, 0.128761, 0.127812, 0.306186, 0.126018, 0.127733, 0.124732, 0.12799]"
Nc1ncc(I)cc1CCCO,"[-0.661509, 0.392358, -0.445558, 0.059857, -0.028718, -0.125555, -0.127211, -0.020338, -0.151728, -0.154695, 0.124316, -0.586925, 0.344101, 0.330042, 0.09777, 0.123304, 0.092776, 0.091154, 0.085623, 0.084525, 0.043635, 0.046794, 0.385983]"
CC(C)C=CCN1CCOc2ccc([C@@H](O)C(C)C)cc2C1,"[-0.363688, 0.123877, -0.359395, -0.122251, -0.151402, -0.037958, -0.21861, -0.071121, 0.043307, -0.259293, 0.21233, -0.21225, -0.119809, 0.004938, 0.185295, -0.571384, 0.047489, -0.362273, -0.360025, -0.16939, -0.027473, -0.04793, 0.104456, 0.10513, 0.102485, 0.048538, 0.101563, 0.106139, 0.103574, 0.094616, 0.093569, 0.06785, 0.072132, 0.091236, 0.073541, 0.075801, 0.05323, 0.124446, 0.097467, 0.05293, 0.361357, 0.053809, 0.095854, 0.112739, 0.105064, 0.104303, 0.105361, 0.101861, 0.104816, 0.078128, 0.045023]"
CC(C)ON=C(C#N)C(=O)NC1=NOC(C)(C)C1,"[-0.404673, 0.271393, -0.407217, -0.129438, -0.106909, 0.01235, 0.270323, -0.387749, 0.520457, -0.469601, -0.416867, 0.338376, -0.264789, -0.184369, 0.385119, -0.426966, -0.428842, -0.318033, 0.125434, 0.129364, 0.120936, 0.057568, 0.127539, 0.123594, 0.1321, 0.317789, 0.129747, 0.126638, 0.124178, 0.124419, 0.129153, 0.126632, 0.1275, 0.124846]"
O=C(OCC)CON=CC1=CC(=O)[C@H]2C(C)(C)[C@@H]1C2,"[-0.519136, 0.598845, -0.298708, 0.125841, -0.368134, -0.117483, -0.120594, -0.140532, 0.009473, 0.115495, -0.287159, 0.471043, -0.49602, -0.157449, 0.215273, -0.386632, -0.395181, -0.085483, -0.179814, 0.067482, 0.064521, 0.119116, 0.116221, 0.116546, 0.120481, 0.120099, 0.111211, 0.131658, 0.09864, 0.11367, 0.110909, 0.115768, 0.104928, 0.114596, 0.117997, 0.084653, 0.090598, 0.097258]"
OC(c1cncnc1)C1(c2ccccc2)CCCC1,"[-0.526211, 0.164851, -0.058134, 0.09806, -0.373612, 0.245065, -0.371951, 0.101069, 0.062222, 0.064995, -0.139905, -0.104027, -0.109871, -0.101855, -0.150282, -0.184892, -0.116155, -0.116189, -0.161894, 0.375719, 0.042444, 0.098214, 0.083404, 0.099813, 0.102209, 0.102194, 0.099979, 0.098602, 0.100925, 0.07893, 0.076913, 0.06896, 0.062297, 0.067129, 0.068599, 0.070359, 0.082029]"
CCOC(=O)C(CC)c1cc2n(c(=O)c1C#N)CCC21OCCO1,"[-0.364947, 0.121751, -0.285818, 0.592651, -0.513588, -0.159798, -0.076804, -0.332949, 0.157014, -0.281441, 0.114347, -0.072606, 0.469167, -0.558179, -0.183161, 0.315494, -0.461174, -0.004484, -0.272264, 0.434306, -0.337605, 0.03725, 0.038793, -0.336577, 0.114219, 0.117586, 0.116228, 0.068527, 0.069843, 0.106706, 0.085878, 0.084565, 0.109166, 0.103192, 0.103436, 0.132673, 0.096423, 0.097411, 0.127029, 0.125707, 0.067377, 0.083891, 0.067602, 0.083165]"
O=C1O[C@@H]2[C@@H]3C(=C(C)CC[C@@H]2C1=C)[C@@H]1O[C@@]3(C)[C@H]1O,"[-0.530727, 0.561897, -0.29407, 0.170556, -0.159103, -0.095347, 0.100742, -0.371354, -0.161095, -0.138763, -0.062045, -0.027495, -0.276183, 0.077368, -0.376257, 0.259911, -0.401966, 0.10105, -0.523985, 0.057554, 0.091867, 0.115337, 0.114225, 0.115441, 0.083342, 0.085669, 0.083043, 0.078705, 0.086257, 0.150646, 0.147358, 0.092851, 0.139085, 0.118078, 0.133654, 0.077595, 0.376158]"
Cc1ccc(S(=O)(=O)n2c(C)cc3c(F)c(O)cnc23)cc1,"[-0.384078, 0.197771, -0.159611, -0.06711, -0.1346, 1.146629, -0.535223, -0.547122, -0.301299, 0.27105, -0.399273, -0.298259, -0.101245, 0.14696, -0.125428, 0.132664, -0.472684, -0.015997, -0.356672, 0.271254, -0.052164, -0.154862, 0.122448, 0.128844, 0.127015, 0.120501, 0.122509, 0.139458, 0.132768, 0.134934, 0.149552, 0.406841, 0.112969, 0.116434, 0.125026]"
Cc1cc(C)n(C(=O)c2cnn(-c3ccccn3)c2C)n1,"[-0.386787, 0.27975, -0.376331, 0.234145, -0.392095, -0.00892, 0.507903, -0.494125, -0.233839, 0.014306, -0.301016, 0.04437, 0.299756, -0.201593, -0.016962, -0.147453, 0.113632, -0.370322, 0.227521, -0.398138, -0.354355, 0.131754, 0.130044, 0.128906, 0.160231, 0.134082, 0.133939, 0.128593, 0.119417, 0.139329, 0.116047, 0.124474, 0.093765, 0.141816, 0.147106, 0.131049]"
C=C[C@@H]1O[C@]2(CC(=O)O)[C@@H](C(=O)N[C@H]2C(=O)O)[C@@H]1O,"[-0.306274, -0.108396, 0.147503, -0.343077, 0.288222, -0.391382, 0.721069, -0.553002, -0.547396, -0.267006, 0.5639, -0.568241, -0.419166, -0.057454, 0.649421, -0.537833, -0.537127, 0.20988, -0.548877, 0.136111, 0.143292, 0.103887, 0.062305, 0.157943, 0.134027, 0.422955, 0.143375, 0.336053, 0.104276, 0.424306, 0.068151, 0.368551]"
Nc1ccc(Cl)cc1OC1CCCCC1n1ccnc1,"[-0.650468, 0.193407, -0.193614, -0.174419, 0.142524, -0.156135, -0.273728, 0.165667, -0.275588, 0.160816, -0.201324, -0.11463, -0.122295, -0.174219, 0.053622, -0.004418, -0.146458, -0.047734, -0.415641, 0.084306, 0.322925, 0.311183, 0.125348, 0.12559, 0.143839, 0.04478, 0.090266, 0.090597, 0.076474, 0.063358, 0.078292, 0.065491, 0.087402, 0.090239, 0.07997, 0.135183, 0.116769, 0.102624]"
NS(=O)(=O)c1nccc(OC2CC2)c1I,"[-0.772937, 1.220997, -0.598401, -0.602997, 0.050754, -0.335379, 0.135976, -0.257221, 0.293958, -0.232624, 0.165563, -0.268553, -0.252244, -0.104456, -0.005697, 0.363652, 0.364763, 0.097633, 0.143634, 0.077603, 0.127579, 0.132844, 0.133878, 0.121674]"
O=c1[nH]c(C(=O)NCc2cc(OC)ccc2)nc2c1c(C#N)ccc2,"[-0.510043, 0.548156, -0.37304, 0.298013, 0.459875, -0.528275, -0.371643, -0.008668, 0.096814, -0.276418, 0.268274, -0.216157, -0.133127, -0.249952, -0.056782, -0.192299, -0.439628, 0.242928, -0.150082, 0.060175, 0.276968, -0.426172, -0.104381, -0.05334, -0.137791, 0.334623, 0.293649, 0.099443, 0.086341, 0.131044, 0.096749, 0.096057, 0.110087, 0.120123, 0.106075, 0.112569, 0.130433, 0.123959, 0.135443]"
COc1nccnc1CNCC1CCN(C(=O)OC(C)(C)C)C1,"[-0.127355, -0.204028, 0.325388, -0.385402, 0.057689, -0.008196, -0.303413, 0.110229, -0.043764, -0.416442, -0.017372, 0.006225, -0.172671, -0.003865, -0.242838, 0.667436, -0.605356, -0.358921, 0.452549, -0.4373, -0.422392, -0.439811, -0.041116, 0.103109, 0.10253, 0.110048, 0.099093, 0.100133, 0.060848, 0.081, 0.232701, 0.040277, 0.072316, 0.064127, 0.083739, 0.080376, 0.078595, 0.057204, 0.123115, 0.127783, 0.120019, 0.119668, 0.120244, 0.120397, 0.125005, 0.129606, 0.122658, 0.066375, 0.069759]"
Cc1cc(C)c(C)c(Cn2nc(C)c(C(=O)O)c2C)c1C,"[-0.365711, 0.094572, -0.231373, 0.095175, -0.367642, 0.043279, -0.364208, -0.051603, -0.063934, 0.105538, -0.354751, 0.256544, -0.381803, -0.331686, 0.677419, -0.58627, -0.540012, 0.204129, -0.40138, 0.050172, -0.366426, 0.115331, 0.115692, 0.114132, 0.103484, 0.113774, 0.115707, 0.116891, 0.115997, 0.11315, 0.121262, 0.097423, 0.097579, 0.128698, 0.126739, 0.127893, 0.410976, 0.137021, 0.126255, 0.147935, 0.112335, 0.117404, 0.104295]"
CN1C[C@@H](CSc2ccccn2)C=C2c3cccc4[nH]cc(c34)C[C@H]12,"[-0.231859, -0.192662, -0.057745, 0.01966, -0.162496, -0.114382, 0.2138, -0.18934, -0.030317, -0.173954, 0.098428, -0.351557, -0.179794, 0.007509, 0.043353, -0.179996, -0.104164, -0.210397, 0.173221, -0.293992, -0.076231, -0.025141, -0.095356, -0.189815, 0.099285, 0.076666, 0.09917, 0.101889, 0.051863, 0.074013, 0.073062, 0.113967, 0.104044, 0.128953, 0.115561, 0.116936, 0.087878, 0.096638, 0.105047, 0.097254, 0.117276, 0.30834, 0.115835, 0.091244, 0.088809, 0.039498]"
N#Cc1c2nc(-n3cncc3)nc(Nc3ccccc3)n2nc1,"[-0.45704, 0.310653, -0.155463, 0.309723, -0.490078, 0.513371, -0.056897, 0.130414, -0.374759, -0.030317, -0.091986, -0.525901, 0.51461, -0.365834, 0.232445, -0.179383, -0.07813, -0.106927, -0.077595, -0.189627, -0.022116, -0.287397, 0.041808, 0.128987, 0.127922, 0.13438, 0.32002, 0.12186, 0.1132, 0.10871, 0.109156, 0.127166, 0.145028]"
CCC(NCc1nc(-c2cccs2)no1)c1noc(C)n1,"[-0.322872, -0.126884, 0.084791, -0.413732, -0.087347, 0.402815, -0.484209, 0.312236, -0.063951, -0.115847, -0.119791, -0.171442, 0.101345, -0.28858, -0.081967, 0.288781, -0.277491, -0.114244, 0.488009, -0.443139, -0.523089, 0.11015, 0.099419, 0.104796, 0.089255, 0.079848, 0.084009, 0.263983, 0.100428, 0.117034, 0.133747, 0.132231, 0.156842, 0.162554, 0.162024, 0.160291]"
Cc1nc(SCCC(C)C)[nH]c(=O)c1CCO,"[-0.391644, 0.317622, -0.475175, 0.360883, -0.107171, -0.122917, -0.155333, 0.135691, -0.365301, -0.368166, -0.391295, 0.531097, -0.579634, -0.187467, -0.183481, 0.124589, -0.558334, 0.130761, 0.133431, 0.133014, 0.100917, 0.099955, 0.0823, 0.080084, 0.043604, 0.102231, 0.105317, 0.104153, 0.102118, 0.103797, 0.104765, 0.334868, 0.087754, 0.091047, 0.059767, 0.044906, 0.371248]"
CC(=O)C(C)n1nnc(-c2cccc(C(F)(F)F)c2)n1,"[-0.474568, 0.516802, -0.454157, 0.015343, -0.377275, 0.223005, -0.105585, -0.271525, 0.244707, 0.042756, -0.096564, -0.078301, -0.081895, -0.124661, 0.763999, -0.253379, -0.249526, -0.253389, -0.103233, -0.337025, 0.161013, 0.155483, 0.147662, 0.108164, 0.136598, 0.128987, 0.137215, 0.116416, 0.118303, 0.121116, 0.123516]"
S(=O)(=O)(c1ccc(-c2n(-c3ccc(F)cc3)c(C=O)nc2)cc1)C,"[1.140675, -0.59771, -0.597277, -0.110058, -0.075077, -0.119124, 0.060065, 0.076922, -0.075805, 0.132791, -0.121375, -0.207596, 0.304144, -0.15868, -0.202991, -0.136149, 0.165942, 0.268176, -0.390869, -0.369773, -0.056154, -0.11338, -0.075601, -0.53048, 0.126706, 0.123649, 0.128414, 0.150624, 0.147601, 0.136182, 0.052809, 0.134232, 0.118793, 0.126534, 0.176634, 0.177823, 0.189382]"
S=P(c1ccccc1)(c1ccccc1)c1n2c(nc1)cccc2,"[-0.598373, 0.619821, -0.115727, -0.084434, -0.092856, -0.072082, -0.094575, -0.073524, -0.120273, -0.085743, -0.088079, -0.077026, -0.083193, -0.077431, -0.192917, 0.044315, 0.297022, -0.452086, 0.056958, -0.187665, -0.061276, -0.155459, 0.003663, 0.10423, 0.11083, 0.10341, 0.110486, 0.108503, 0.099831, 0.105755, 0.104645, 0.107258, 0.110902, 0.126865, 0.144567, 0.119107, 0.128851, 0.105701]"
CNc1scc(-c2ccc3nc(O)oc3c2)[n+]1C,"[-0.172043, -0.27021, 0.253482, 0.141627, -0.273717, 0.138809, 0.023416, -0.139486, -0.142437, 0.165175, -0.562182, 0.646967, -0.472638, -0.242643, 0.177718, -0.218961, -0.010373, -0.219587, 0.117369, 0.116427, 0.138462, 0.32951, 0.199577, 0.120434, 0.140187, 0.45577, 0.153208, 0.140458, 0.133541, 0.132141]"
[S+](=O)(O)(c1nnnn1-c1ccccc1)Cc1cc(OC)ccc1,"[1.150531, -0.447683, -0.510077, -0.02452, -0.223555, -0.011578, -0.0648, 0.137368, 0.115075, -0.160681, -0.05722, -0.062073, -0.058622, -0.140137, -0.35136, 0.097717, -0.256597, 0.281085, -0.2041, -0.135958, -0.21814, -0.031174, -0.19187, 0.486049, 0.137022, 0.124008, 0.120693, 0.122064, 0.128693, 0.201473, 0.211058, 0.143112, 0.096132, 0.118361, 0.106915, 0.132837, 0.118242, 0.121713]"
Cc1ccc(C(C)(C(=O)O)N2CCC(N)C2)cc1C,"[-0.36509, 0.09453, -0.160207, -0.137815, 0.037011, 0.091891, -0.391028, 0.624208, -0.531741, -0.535215, -0.231026, -0.013137, -0.212437, 0.217137, -0.740358, -0.081074, -0.206394, 0.105418, -0.362552, 0.114408, 0.114889, 0.117113, 0.103745, 0.102251, 0.125345, 0.124951, 0.12149, 0.41999, 0.057927, 0.042649, 0.080682, 0.081809, 0.037108, 0.28702, 0.28784, 0.066166, 0.05892, 0.104999, 0.119852, 0.114157, 0.11457]"
CCCSc1cc(=O)n(-c2ccc(Cl)cc2)nc1C(=O)O,"[-0.334898, -0.058607, -0.14264, -0.098374, 0.069071, -0.226548, 0.470911, -0.525197, 0.040235, 0.130443, -0.127124, -0.144317, 0.156357, -0.1334, -0.142352, -0.135651, -0.187213, 0.007933, 0.637042, -0.519082, -0.532161, 0.104539, 0.106421, 0.10058, 0.073158, 0.080164, 0.096405, 0.098446, 0.160049, 0.140987, 0.132879, 0.132919, 0.132858, 0.436166]"
CC(O)CNc1nc(Cl)cc(C(F)(F)F)n1,"[-0.420422, 0.275593, -0.56592, -0.059771, -0.364771, 0.556716, -0.487009, 0.370796, -0.101569, -0.316502, 0.130342, 0.739124, -0.243985, -0.235452, -0.244916, -0.457152, 0.127625, 0.118136, 0.121662, 0.051555, 0.376083, 0.093002, 0.07611, 0.302151, 0.158574]"
N#CCc1c(-c2ccncc2)nc2c(F)cccn12,"[-0.459393, 0.332541, -0.202832, 0.024874, 0.099916, 0.101044, -0.192569, 0.099953, -0.348842, 0.102238, -0.166787, -0.450624, 0.177461, 0.214892, -0.121343, -0.216922, -0.120557, -0.026533, 0.020098, 0.147535, 0.153429, 0.123019, 0.087278, 0.08776, 0.127866, 0.15332, 0.137433, 0.115748]"
CC(C)C1C(=O)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc21,"[-0.370623, 0.133773, -0.375068, -0.173589, 0.559908, -0.5284, -0.429927, 0.213577, -0.195823, -0.057855, -0.144581, 1.169644, -0.593936, -0.587558, -0.546075, 0.000292, 0.078226, -0.151712, -0.092618, -0.103419, -0.092904, -0.142828, -0.109705, -0.004055, 0.113209, 0.104648, 0.1156, 0.051593, 0.110167, 0.107695, 0.107621, 0.122503, 0.348463, 0.133151, 0.11691, 0.30463, 0.068279, 0.080669, 0.112712, 0.10528, 0.104785, 0.104031, 0.106371, 0.126938]"
Cc1cc2c(cc1O)[C@H]1C[C@@](O)(c3ccc(Cl)cc3)CCN1CC2,"[-0.365555, 0.014405, -0.199307, 0.036657, 0.020741, -0.276042, 0.256684, -0.50079, 0.095335, -0.263561, 0.321378, -0.564132, -0.001389, -0.111861, -0.160663, 0.151654, -0.154668, -0.163744, -0.111747, -0.26195, -0.019133, -0.242044, -0.021516, -0.179146, 0.130142, 0.111537, 0.112988, 0.107911, 0.134722, 0.391669, 0.061033, 0.105416, 0.09025, 0.380268, 0.109702, 0.128853, 0.130093, 0.108724, 0.095575, 0.091479, 0.068979, 0.062025, 0.043036, 0.071129, 0.081121, 0.083745]"
CCC[C@]1(CC(=O)O)OCCc2c1sc1c(C)ccc(C#N)c21,"[-0.321491, -0.065699, -0.222301, 0.299318, -0.387979, 0.726019, -0.567834, -0.560995, -0.29705, 0.068591, -0.191717, 0.017383, -0.092357, 0.02945, -0.059618, 0.154186, -0.376138, -0.161512, -0.10238, 0.00351, 0.280554, -0.454803, 0.002917, 0.100683, 0.097464, 0.096774, 0.055291, 0.071056, 0.10196, 0.086532, 0.145479, 0.128442, 0.42883, 0.050248, 0.08022, 0.102066, 0.106018, 0.128386, 0.128032, 0.129247, 0.122072, 0.121147]"
Brc1cc(C(=NNC(=O)C)c2c(O)cccc2)c(O)cc1,"[-0.153495, 0.08947, -0.162039, -0.05898, 0.161714, -0.181087, -0.280474, 0.622257, -0.572724, -0.476792, -0.100608, 0.303424, -0.479487, -0.25126, -0.056959, -0.140339, -0.10341, 0.299372, -0.480869, -0.232649, -0.113033, 0.124189, 0.275385, 0.153295, 0.152277, 0.152888, 0.401, 0.127714, 0.108279, 0.108987, 0.113765, 0.395906, 0.130926, 0.123355]"
COC1Cc2ccccc2N(C(N)=O)c2ccccc21,"[-0.130583, -0.270254, 0.17122, -0.238302, 0.046723, -0.148811, -0.100367, -0.097568, -0.150348, 0.138749, -0.285674, 0.703341, -0.733802, -0.631817, 0.146588, -0.180922, -0.086287, -0.10739, -0.117133, -0.036061, 0.080396, 0.101961, 0.080522, 0.045003, 0.10753, 0.103112, 0.10913, 0.105411, 0.105845, 0.125083, 0.338616, 0.358611, 0.121321, 0.107212, 0.107314, 0.111633]"
Cc1c(NC(=O)C(C)n2nc(C(F)F)c(Cl)c2C)cnn1C,"[-0.37831, 0.092433, 0.052422, -0.377571, 0.497155, -0.532329, 0.023479, -0.365245, 0.082343, -0.308213, -0.022533, 0.431645, -0.225532, -0.224195, -0.046802, -0.061673, 0.12976, -0.38431, -0.121236, -0.340822, 0.162675, -0.240864, 0.123575, 0.133811, 0.137142, 0.298932, 0.098221, 0.11781, 0.137358, 0.131751, 0.05202, 0.140233, 0.14127, 0.142255, 0.135468, 0.115303, 0.118214, 0.134357]"
Cn1cnc(S(=O)(=O)Nc2ccsc2)c1Cl,"[-0.233374, 0.032068, 0.106433, -0.362217, -0.123897, 1.199864, -0.535814, -0.564954, -0.545578, 0.249679, -0.20595, -0.17836, 0.094349, -0.339964, 0.123394, -0.029188, 0.124199, 0.124293, 0.141823, 0.12991, 0.337193, 0.137863, 0.153221, 0.165008]"
S=C1N(C)N=C(C)C=C2N(c3ccccc3)N=C(C(=O)OCC)N12,"[-0.474509, 0.286946, 0.147806, -0.240798, -0.379737, 0.357499, -0.408949, -0.400328, 0.28346, 0.014228, 0.155362, -0.180314, -0.076991, -0.109357, -0.080207, -0.172272, -0.271538, 0.16065, 0.545427, -0.52064, -0.279556, 0.132797, -0.372639, -0.194426, 0.133984, 0.124018, 0.123639, 0.144731, 0.132245, 0.140078, 0.161818, 0.123199, 0.118288, 0.111737, 0.118484, 0.129243, 0.080967, 0.070284, 0.126876, 0.118318, 0.120176]"
COC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1,"[-0.119506, -0.281872, 0.171526, 0.614468, -0.536032, -0.528079, -0.239162, 0.002025, -0.252815, 0.668643, -0.602952, -0.355443, 0.454831, -0.436897, -0.43646, -0.4203, -0.000506, -0.235129, 0.083035, 0.08518, 0.105476, 0.423814, 0.112273, 0.103073, 0.06474, 0.094552, 0.121739, 0.127871, 0.120923, 0.128625, 0.12065, 0.126368, 0.121119, 0.119423, 0.119027, 0.053589, 0.080652, 0.114211, 0.107319]"
CC(C)(C)OC(=O)NC(C)(CCO)c1ccccc1,"[-0.438267, 0.457087, -0.422048, -0.438267, -0.387827, 0.738986, -0.581216, -0.527273, 0.302319, -0.424342, -0.246069, 0.136581, -0.557259, 0.021999, -0.137633, -0.096167, -0.105218, -0.092363, -0.132405, 0.122353, 0.125684, 0.120923, 0.119565, 0.119749, 0.119164, 0.122312, 0.126209, 0.121524, 0.302202, 0.115369, 0.120429, 0.130801, 0.094293, 0.099768, 0.029871, 0.042059, 0.368823, 0.108713, 0.104631, 0.103215, 0.103219, 0.108504]"
CC1(C)CN=C(CC23CC4CC(CC(O)(C4)C2)C3)NC1,"[-0.379794, 0.180955, -0.386337, -0.021046, -0.500782, 0.401072, -0.283371, 0.170643, -0.219033, 0.051928, -0.190798, 0.052116, -0.266074, 0.368918, -0.607048, -0.265405, -0.25986, -0.214229, -0.424941, -0.015932, 0.10776, 0.103065, 0.109787, 0.112096, 0.101903, 0.105895, 0.063113, 0.065768, 0.093722, 0.103064, 0.076861, 0.076576, 0.046265, 0.070457, 0.073585, 0.047628, 0.088437, 0.081545, 0.371785, 0.08279, 0.087405, 0.091144, 0.095578, 0.07876, 0.078074, 0.271543, 0.070693, 0.05372]"
P(=O)(OC(C(F)(F)F)C(F)(F)F)(OCC)C,"[1.335641, -0.764717, -0.418928, -0.153481, 0.747119, -0.236861, -0.219864, -0.242961, 0.744279, -0.22273, -0.243646, -0.232635, -0.442982, 0.157144, -0.363433, -0.646295, 0.156158, 0.059483, 0.065646, 0.122034, 0.110741, 0.115933, 0.184951, 0.18707, 0.202332]"
Cc1c(C(=O)O)oc2c1-c1nc(CC#N)sc1CC2,"[-0.351452, 0.115106, -0.053849, 0.61105, -0.566799, -0.545547, -0.156346, 0.23508, -0.16274, 0.157406, -0.365387, 0.18679, -0.210784, 0.334862, -0.460441, 0.015362, -0.037556, -0.121822, -0.186022, 0.132365, 0.129098, 0.122555, 0.424227, 0.156846, 0.167218, 0.103653, 0.097743, 0.120802, 0.108581]"
Oc1nc(Cc2ccc(F)cc2)nc2c1CNCC2,"[-0.48563, 0.475187, -0.549313, 0.450532, -0.264161, 0.103623, -0.121959, -0.230109, 0.293242, -0.172623, -0.230082, -0.115822, -0.499483, 0.286078, -0.175505, 0.016722, -0.439657, 0.020056, -0.219809, 0.415167, 0.112791, 0.114239, 0.110564, 0.138356, 0.140388, 0.116807, 0.052399, 0.077052, 0.257905, 0.071813, 0.038956, 0.106205, 0.106072]"
Cc1oc(Br)cc1C1(CN)CCCCC1,"[-0.398183, 0.233891, -0.197632, 0.183667, -0.087278, -0.292047, -0.069062, 0.101686, 0.005827, -0.678604, -0.173181, -0.111166, -0.122129, -0.117596, -0.179869, 0.143203, 0.130114, 0.128556, 0.15611, 0.061739, 0.055531, 0.276952, 0.273675, 0.074758, 0.070854, 0.064961, 0.064828, 0.063677, 0.064182, 0.060579, 0.064035, 0.076635, 0.071286]"
CCN1CCOC(O)(c2ccccc2)C1CC(=O)c1ccccc1,"[-0.362123, 0.016594, -0.222253, -0.074851, 0.04744, -0.354763, 0.420523, -0.58855, -0.001409, -0.125193, -0.103616, -0.109426, -0.102147, -0.106634, 0.013349, -0.305594, 0.467944, -0.475575, -0.047883, -0.083941, -0.09809, -0.072831, -0.099794, -0.100759, 0.110595, 0.105601, 0.112852, 0.059951, 0.063424, 0.085429, 0.064819, 0.052449, 0.077109, 0.390488, 0.094809, 0.101997, 0.100803, 0.104047, 0.110705, 0.048864, 0.114792, 0.125179, 0.108818, 0.109724, 0.105888, 0.108582, 0.112657]"
Cn1nccc1C1C(N)CCN1C(=O)OC(C)(C)C,"[-0.261707, 0.193847, -0.354435, -0.02159, -0.290469, 0.05513, 0.03746, 0.193008, -0.72157, -0.217242, 0.000657, -0.268452, 0.666944, -0.570172, -0.350296, 0.45117, -0.436292, -0.437938, -0.423574, 0.125461, 0.132467, 0.114493, 0.116688, 0.138708, 0.075609, 0.051539, 0.289366, 0.290335, 0.093236, 0.086275, 0.0595, 0.07198, 0.124434, 0.12023, 0.127583, 0.125988, 0.122517, 0.125378, 0.121589, 0.121357, 0.12079]"
Oc1ccc(C(C#C)C(C#C)c2ccc(O)cc2)cc1,"[-0.514306, 0.322457, -0.258543, -0.121289, 0.036272, -0.001926, 0.020901, -0.376989, -0.005504, 0.022262, -0.375426, 0.035179, -0.109003, -0.215043, 0.321252, -0.515049, -0.255093, -0.120699, -0.106582, -0.217238, 0.407005, 0.126507, 0.108848, 0.094922, 0.246729, 0.096119, 0.245305, 0.101924, 0.133422, 0.407273, 0.124359, 0.107948, 0.100569, 0.133437]"
CC(=O)n1nc(C(F)(F)F)c(Br)c1C,"[-0.491604, 0.616619, -0.450432, -0.009297, -0.242798, -0.063153, 0.770946, -0.249045, -0.232866, -0.250512, -0.080878, -0.034828, 0.179881, -0.391491, 0.173279, 0.171476, 0.159779, 0.142209, 0.142834, 0.139881]"
CC#C[C@H]1CC[C@@H](C#N)N1C(=O)[C@H](N)C1CCCC1,"[-0.287977, -0.000616, -0.233688, 0.186984, -0.159324, -0.170038, 0.117552, 0.272163, -0.443897, -0.238166, 0.486589, -0.541373, 0.04804, -0.684093, -0.014499, -0.160262, -0.1124, -0.113389, -0.148527, 0.137735, 0.131666, 0.131915, 0.062405, 0.098421, 0.101034, 0.109451, 0.10195, 0.105417, 0.060236, 0.283238, 0.282882, 0.061797, 0.074877, 0.066541, 0.061969, 0.063055, 0.06239, 0.061707, 0.067452, 0.070784]"
COC1C(NC(=O)c2cccn2C)c2ccccc2C12CCNCC2,"[-0.142224, -0.239009, 0.089204, 0.062655, -0.432005, 0.499466, -0.587477, -0.042748, -0.200827, -0.209676, -0.079758, 0.07957, -0.229694, -0.006543, -0.1327, -0.109289, -0.103961, -0.137121, 0.014732, 0.066038, -0.185833, 0.035431, -0.458519, 0.01728, -0.203329, 0.085027, 0.084513, 0.103297, 0.054304, 0.078745, 0.31013, 0.1232, 0.129735, 0.1205, 0.117996, 0.117524, 0.118388, 0.109794, 0.103265, 0.103779, 0.103947, 0.078562, 0.093676, 0.037523, 0.04787, 0.243839, 0.064335, 0.050722, 0.07707, 0.078597]"
Cc1ccc2c(c1)C(Cc1sccc1C)C(=O)N2,"[-0.368338, 0.134334, -0.157864, -0.206821, 0.176208, -0.013875, -0.177248, -0.115622, -0.148442, -0.03605, 0.029361, -0.194508, -0.184028, 0.093281, -0.356023, 0.551864, -0.559251, -0.422772, 0.114276, 0.113687, 0.114308, 0.107665, 0.121776, 0.108814, 0.111746, 0.104261, 0.099474, 0.149759, 0.127523, 0.115048, 0.120973, 0.10917, 0.337313]"
C#CCN1CCCCC1C(=O)N1CCC2(CC1)COC(=O)N2,"[-0.376371, 0.023701, -0.015216, -0.215579, -0.023867, -0.1516, -0.120897, -0.161093, 0.001263, 0.456456, -0.522126, -0.190016, -0.022549, -0.23243, 0.262664, -0.23593, -0.011554, 0.009439, -0.311158, 0.722088, -0.614289, -0.544915, 0.24656, 0.089381, 0.101452, 0.058963, 0.071526, 0.067225, 0.076126, 0.072423, 0.065168, 0.072174, 0.082321, 0.071443, 0.067469, 0.067189, 0.095432, 0.105652, 0.101782, 0.093959, 0.088713, 0.07068, 0.080682, 0.078441, 0.349216]"
NCCc1csc(-c2csc3ccccc23)n1,"[-0.685925, 0.087345, -0.20007, 0.240324, -0.293058, 0.052116, 0.160585, -0.022832, -0.171016, 0.05823, 0.011005, -0.134333, -0.09507, -0.097886, -0.133587, 0.031351, -0.405011, 0.284473, 0.27768, 0.059161, 0.026455, 0.096275, 0.100486, 0.161657, 0.155868, 0.120544, 0.108619, 0.108819, 0.097795]"
CC(=O)c1nc2ccccc2n1C(=O)C(Cl)(Cl)Cl,"[-0.452226, 0.470189, -0.428738, 0.173005, -0.391465, 0.152717, -0.143897, -0.104346, -0.073456, -0.17583, 0.129546, -0.204681, 0.486154, -0.369058, 0.173607, -0.062577, -0.067856, -0.069638, 0.154577, 0.162088, 0.162251, 0.129581, 0.111672, 0.114621, 0.123761]"
S1C2=[N+](CC)C(=O)C(Cc3ccccc3)C(=O)N2N=C1,"[0.188756, 0.240617, -0.133232, 0.024614, -0.362509, 0.537477, -0.39772, -0.232674, -0.166555, 0.092767, -0.156203, -0.086406, -0.099425, -0.084633, -0.158503, 0.53887, -0.372415, -0.024562, -0.134496, 0.025283, 0.0956, 0.119111, 0.14513, 0.113141, 0.130247, 0.180006, 0.116566, 0.115907, 0.108819, 0.107373, 0.10953, 0.109513, 0.110712, 0.199293]"
Cc1cc(C)c2c(CN)c3c(nc2c1)CCN(C)C3,"[-0.374208, 0.178305, -0.236922, 0.133758, -0.375645, -0.095249, 0.035135, 0.015795, -0.691917, -0.067038, 0.250574, -0.460921, 0.210555, -0.259028, -0.222705, -0.022835, -0.183532, -0.232, -0.058545, 0.12227, 0.122953, 0.119309, 0.114544, 0.126373, 0.123632, 0.122129, 0.076704, 0.072102, 0.286408, 0.288773, 0.119502, 0.10214, 0.10028, 0.053119, 0.078201, 0.103229, 0.080185, 0.102124, 0.081357, 0.061092]"
CC(=Nc1ccnc2cc(Cl)ccc12)NC1CCN(C)CC1,"[-0.447676, 0.477991, -0.522875, 0.257453, -0.26686, 0.125414, -0.418984, 0.227959, -0.232544, 0.169155, -0.139165, -0.171697, -0.080873, -0.06846, -0.438315, 0.175818, -0.206241, -0.018207, -0.181731, -0.231536, -0.014886, -0.213613, 0.146637, 0.1482, 0.151151, 0.130125, 0.083209, 0.141142, 0.12784, 0.108385, 0.28989, 0.052349, 0.089884, 0.084551, 0.07179, 0.038985, 0.101119, 0.073848, 0.096749, 0.0556, 0.046786, 0.091513, 0.090121]"
S(C1=C(NCC(C)C)C(=O)c2c(cccc2)C1=O)CC(=O)OCC,"[-0.04138, -0.251713, 0.135951, -0.261183, -0.033099, 0.103877, -0.363119, -0.361394, 0.38715, -0.396579, -0.059103, -0.027142, -0.096084, -0.073489, -0.088943, -0.088793, 0.392006, -0.486116, -0.314431, 0.625965, -0.52736, -0.284553, 0.123959, -0.363699, 0.261123, 0.091835, 0.069759, 0.052777, 0.099082, 0.10486, 0.105942, 0.100368, 0.099468, 0.108089, 0.118215, 0.113176, 0.111854, 0.114203, 0.148491, 0.167006, 0.064781, 0.068344, 0.115644, 0.115424, 0.118833]"
N#[N+]C1C=Cc2c(cccc2S(=O)(=O)O)C1O,"[0.108878, 0.355028, 0.051305, -0.16465, -0.107451, 0.061904, 0.001206, -0.116436, -0.070249, -0.083734, -0.143586, 1.274032, -0.600864, -0.596769, -0.631824, 0.182325, -0.56456, 0.212148, 0.172321, 0.15191, 0.137343, 0.140703, 0.143433, 0.524963, 0.130882, 0.431744]"
O=C(NNC(=O)c1ccc(OC)cc1)NC1(C(=O)OCC)C(C)(C)C1,"[-0.574212, 0.652778, -0.354654, -0.299936, 0.515319, -0.540921, -0.080811, -0.079231, -0.233111, 0.269679, -0.211155, -0.131728, -0.21062, -0.084051, -0.464207, 0.072744, 0.548439, -0.534022, -0.281314, 0.125379, -0.373536, 0.209439, -0.38746, -0.374448, -0.318371, 0.293905, 0.287245, 0.112124, 0.119989, 0.111518, 0.097457, 0.098362, 0.131545, 0.119082, 0.309253, 0.06751, 0.070059, 0.115067, 0.117469, 0.119055, 0.112305, 0.11754, 0.111684, 0.120028, 0.111892, 0.113997, 0.138957, 0.143965]"
CC1=NC(NC(=O)C(C)C)(C(F)(F)F)C(=O)N1Cc1ccco1,"[-0.423178, 0.454405, -0.526169, 0.118114, -0.471103, 0.544918, -0.510266, -0.005977, -0.34653, -0.349145, 0.71743, -0.241337, -0.220334, -0.232711, 0.450721, -0.436698, -0.220875, -0.076411, 0.174816, -0.246138, -0.204638, 0.027426, -0.149967, 0.159597, 0.142488, 0.157088, 0.320838, 0.072872, 0.106925, 0.116086, 0.113323, 0.108536, 0.110277, 0.112595, 0.121053, 0.114826, 0.154438, 0.144786, 0.117917]"
CCCC1C2(C(=O)c3ccccc3C2=O)C12C(=O)c1ccccc1C2=O,"[-0.326593, -0.065204, -0.159095, -0.003261, -0.130248, 0.40175, -0.42195, -0.04647, -0.079391, -0.067781, -0.0705, -0.079185, -0.05372, 0.401903, -0.408917, -0.127763, 0.405608, -0.411727, -0.04874, -0.07883, -0.070028, -0.072619, -0.080161, -0.047156, 0.402238, -0.421479, 0.103371, 0.096737, 0.097993, 0.063094, 0.064989, 0.087089, 0.093343, 0.107545, 0.122744, 0.112465, 0.115829, 0.121504, 0.119276, 0.115096, 0.115851, 0.122395]"
NCCc1csc(N(Cc2ccccc2)c2ccccc2)n1,"[-0.69657, 0.088741, -0.203434, 0.234047, -0.325902, -0.005276, 0.277071, -0.189052, -0.051717, 0.073614, -0.140436, -0.095441, -0.101378, -0.098027, -0.134347, 0.16672, -0.163405, -0.086603, -0.1028, -0.07735, -0.160833, -0.45341, 0.280748, 0.278061, 0.05731, 0.034871, 0.091516, 0.096849, 0.166632, 0.088299, 0.095614, 0.101301, 0.102322, 0.099098, 0.102568, 0.095052, 0.121783, 0.106039, 0.106072, 0.106137, 0.115517]"
CC(c1nc(N)nc(Nc2ccccc2)n1)N(C)Cc1cnn(C)c1,"[-0.371016, 0.073279, 0.430652, -0.573939, 0.637901, -0.671651, -0.626936, 0.58561, -0.392232, 0.245985, -0.21115, -0.083972, -0.129258, -0.081404, -0.190986, -0.544898, -0.160189, -0.224069, -0.042841, -0.025589, -0.072342, -0.350069, 0.213694, -0.247472, -0.147025, 0.114645, 0.123497, 0.113615, 0.046199, 0.347008, 0.347021, 0.31829, 0.12149, 0.103929, 0.101649, 0.105144, 0.106751, 0.098622, 0.077616, 0.099288, 0.062558, 0.079526, 0.116696, 0.127538, 0.103388, 0.119506, 0.125942]"
S(=O)(=O)(N)c1sc(=NC(=O)C(CCC)CCC)n(C)n1,"[1.22496, -0.564143, -0.558747, -0.779672, -0.07371, 0.060903, 0.287598, -0.523577, 0.581379, -0.535851, -0.107825, -0.142776, -0.075567, -0.327108, -0.141651, -0.069736, -0.326396, 0.142688, -0.234427, -0.192845, 0.370362, 0.365605, 0.075041, 0.075314, 0.069062, 0.065781, 0.061666, 0.096554, 0.098474, 0.099921, 0.075499, 0.078735, 0.064864, 0.065814, 0.096424, 0.099506, 0.098722, 0.137906, 0.135093, 0.126161]"
S=C(NC(C)C)NCCCCCc1nc[nH]c1,"[-0.60985, 0.432141, -0.414417, 0.260842, -0.394874, -0.396424, -0.379498, 0.033942, -0.156682, -0.120408, -0.121387, -0.174814, 0.168157, -0.470717, 0.13261, -0.247193, -0.151518, 0.300765, 0.049332, 0.109076, 0.115299, 0.110278, 0.112648, 0.121326, 0.110044, 0.291104, 0.062381, 0.060181, 0.076351, 0.078808, 0.075464, 0.072919, 0.065235, 0.0738, 0.093712, 0.082868, 0.106315, 0.312921, 0.129262]"
COCCNCc1oc2ccc(C)cc2c1C(F)(F)F,"[-0.133467, -0.279121, 0.033236, -0.033027, -0.422484, -0.071496, 0.261175, -0.189315, 0.192215, -0.189273, -0.155611, 0.15274, -0.379895, -0.205441, 0.010951, -0.344331, 0.806545, -0.260483, -0.249376, -0.253047, 0.100174, 0.079999, 0.0837, 0.064849, 0.054797, 0.056718, 0.085927, 0.247055, 0.104824, 0.077912, 0.143403, 0.121294, 0.121573, 0.121949, 0.122713, 0.122619]"
S1C(=O)NN=C(c2cc3c(cc2)NC(=O)C3C)C1,"[-0.08424, 0.473564, -0.501753, -0.245055, -0.24287, 0.188598, 0.000445, -0.165755, -0.010064, 0.19194, -0.202543, -0.114256, -0.433895, 0.554044, -0.54284, -0.079532, -0.332446, -0.203598, 0.311807, 0.122727, 0.130073, 0.111824, 0.344836, 0.112422, 0.116173, 0.117377, 0.115035, 0.141296, 0.126684]"
CCc1nc(COC(=O)COC(C)(C)C)cs1,"[-0.317023, -0.136358, 0.215406, -0.414689, 0.191268, 0.027468, -0.297969, 0.601986, -0.516043, -0.088895, -0.313637, 0.421022, -0.433808, -0.436907, -0.416278, -0.272938, 0.029529, 0.101603, 0.110879, 0.109083, 0.096976, 0.108932, 0.089828, 0.093503, 0.097876, 0.096501, 0.126823, 0.112095, 0.123546, 0.12429, 0.113011, 0.127114, 0.120359, 0.112705, 0.120725, 0.172018]"
Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NS(C)(=O)=O,"[-0.249495, 0.171766, -0.291374, -0.094956, 0.772958, -0.243226, -0.256016, -0.250259, -0.120704, 0.084256, -0.135486, -0.091821, -0.098138, -0.087231, -0.139283, 0.189513, -0.581692, 1.271425, -0.53932, -0.588867, -0.583297, 0.12951, 0.131735, 0.136458, 0.109579, 0.108678, 0.106303, 0.10442, 0.109849, 0.345996, 0.188647, 0.201031, 0.189038]"
CCOC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F,"[-0.364063, 0.127084, -0.271619, 0.538111, -0.507487, 0.03688, -0.507512, -0.158304, -0.07693, 0.043302, -0.223465, 0.10029, -0.188252, -0.09909, -0.124844, -0.130587, -0.010953, 0.725483, -0.246288, -0.236479, -0.228917, 0.120019, 0.115733, 0.118411, 0.067774, 0.075665, 0.395268, 0.128947, 0.113133, 0.128004, 0.11198, 0.113936, 0.101757, 0.103793, 0.10922]"
Cn1nc(C(O)CN)c2cc(Br)ccc12,"[-0.243907, 0.158009, -0.353344, 0.079324, 0.201698, -0.538978, -0.015292, -0.676787, -0.041477, -0.150085, 0.095914, -0.15369, -0.13111, -0.162335, 0.079579, 0.135305, 0.112362, 0.118915, 0.04368, 0.35074, 0.079436, 0.052676, 0.290685, 0.29098, 0.128398, 0.121916, 0.127389]"
NC(=O)C1CCN(C(=O)c2c(-n3cccc3)sc3c2CCCC3)C1,"[-0.709348, 0.611983, -0.583287, -0.112414, -0.154499, -0.008705, -0.160324, 0.493828, -0.571434, -0.185553, 0.06277, 0.019142, -0.095776, -0.191668, -0.192962, -0.068586, -0.011749, -0.013355, 0.020621, -0.144591, -0.120023, -0.116982, -0.146914, -0.027808, 0.359039, 0.334091, 0.09328, 0.089152, 0.089114, 0.071836, 0.06884, 0.116076, 0.12764, 0.128139, 0.121966, 0.077465, 0.092476, 0.071758, 0.075182, 0.075083, 0.071633, 0.086122, 0.089586, 0.080609, 0.088549]"
CC(C)(C)OC(=O)N1CC2c3ccccc3C(O)C2C1,"[-0.437772, 0.45518, -0.422482, -0.437066, -0.355063, 0.669489, -0.602195, -0.247753, -0.045824, -0.048297, 0.037194, -0.150518, -0.099832, -0.11366, -0.124778, -0.009064, 0.198914, -0.561385, -0.096642, -0.046152, 0.128267, 0.121615, 0.125344, 0.120709, 0.120471, 0.120453, 0.120361, 0.127947, 0.122252, 0.077904, 0.078764, 0.077951, 0.112515, 0.10193, 0.104224, 0.112525, 0.042573, 0.376419, 0.083349, 0.072832, 0.089298]"
CCCn1nc(C(=O)O)c2c1-c1cc(C)ccc1SC2,"[-0.324601, -0.100892, -0.060052, 0.159042, -0.297599, -0.045147, 0.645349, -0.55198, -0.537371, -0.029848, 0.018377, 0.017052, -0.196452, 0.15629, -0.372119, -0.151917, -0.127997, 0.022703, -0.099929, -0.149023, 0.107402, 0.100567, 0.109328, 0.084764, 0.077145, 0.088564, 0.102761, 0.418663, 0.101245, 0.11915, 0.116793, 0.119899, 0.115382, 0.117006, 0.135748, 0.111696]"
Nc1ccc(F)c2c(Br)ncc(Br)c12,"[-0.65343, 0.260438, -0.185841, -0.200163, 0.244934, -0.151591, -0.106962, 0.244922, -0.11608, -0.321656, 0.028179, 0.033501, -0.095575, -0.016978, 0.316864, 0.326602, 0.133347, 0.148565, 0.110926]"
Fc1ccc(-c2nc(CCO)c([N+]([O-])=O)n2C)cc1,"[-0.160345, 0.310822, -0.223046, -0.087672, -0.014209, 0.268678, -0.456996, 0.203906, -0.21657, 0.140504, -0.570593, -0.036591, 0.574748, -0.403419, -0.416477, -0.00494, -0.220565, -0.070085, -0.221521, 0.147615, 0.122716, 0.113206, 0.114545, 0.042845, 0.041709, 0.38405, 0.124482, 0.119684, 0.128195, 0.119551, 0.145772]"
NC1=Nc2nc3ccccc3n2C(c2cc(Cl)cc(Cl)c2O)N1,"[-0.674187, 0.622153, -0.622916, 0.474467, -0.529267, 0.155533, -0.164097, -0.124967, -0.112593, -0.190156, 0.104338, -0.225593, 0.271449, -0.083549, -0.166452, 0.14881, -0.120954, -0.192475, 0.034979, -0.091824, 0.220193, -0.467822, -0.477119, 0.357566, 0.346027, 0.120109, 0.10086, 0.100371, 0.11222, 0.075119, 0.133059, 0.148365, 0.398395, 0.319958]"
CC(N)(Cc1ccccc1I)C(=O)O,"[-0.397612, 0.231656, -0.713537, -0.232485, 0.083495, -0.128196, -0.093203, -0.085267, -0.122355, 0.016695, -0.100409, 0.598255, -0.534961, -0.555145, 0.124253, 0.127518, 0.121426, 0.300667, 0.293871, 0.094081, 0.110056, 0.113228, 0.107541, 0.108932, 0.113889, 0.41761]"
CCOC(=O)c1cnc(NC(=O)OC(C)(C)C)o1,"[-0.365116, 0.128148, -0.291018, 0.538507, -0.524872, -0.004173, 0.004548, -0.459563, 0.572822, -0.502004, 0.754753, -0.53791, -0.368731, 0.453526, -0.439925, -0.440755, -0.425366, -0.216777, 0.116918, 0.115333, 0.116013, 0.064054, 0.063997, 0.146547, 0.359044, 0.125244, 0.13022, 0.128736, 0.124654, 0.131269, 0.129118, 0.125574, 0.123716, 0.12347]"
O=C(NCCc1ccccc1)C(O)(c1ccccc1)CC,"[-0.554428, 0.467848, -0.401567, 0.040438, -0.205465, 0.110362, -0.15483, -0.094127, -0.116672, -0.095865, -0.162277, 0.189849, -0.557467, 0.037147, -0.128247, -0.100181, -0.109477, -0.092992, -0.13634, -0.164988, -0.315839, 0.293474, 0.07475, 0.070371, 0.094143, 0.090186, 0.108307, 0.102769, 0.102471, 0.100094, 0.105529, 0.392077, 0.107013, 0.101045, 0.100677, 0.101039, 0.1119, 0.096087, 0.08643, 0.107981, 0.10115, 0.097625]"
CCC(O)(CN1CCCCC1)C1Cc2ccccc2O1,"[-0.315267, -0.167246, 0.25512, -0.581424, -0.104989, -0.173669, -0.032265, -0.149199, -0.116137, -0.14713, -0.017332, 0.118054, -0.220621, 0.004315, -0.133172, -0.147463, -0.091455, -0.227969, 0.22072, -0.286038, 0.092753, 0.101989, 0.102308, 0.080358, 0.078443, 0.377075, 0.077993, 0.064598, 0.067848, 0.053105, 0.071986, 0.072043, 0.062873, 0.064316, 0.078446, 0.072056, 0.046214, 0.048884, 0.060321, 0.094859, 0.102235, 0.109149, 0.099747, 0.103886, 0.12968]"
Cc1oncc1C(=O)NCc1ccc(C(=O)c2cccs2)s1,"[-0.418568, 0.318346, -0.078052, -0.225032, 0.012339, -0.239965, 0.568732, -0.586023, -0.413563, 0.005014, 0.007226, -0.159002, -0.122678, -0.102283, 0.427934, -0.461735, -0.119665, -0.092076, -0.115866, -0.153605, 0.096481, 0.075134, 0.153601, 0.149202, 0.154679, 0.146472, 0.30593, 0.091217, 0.076919, 0.137153, 0.132022, 0.138581, 0.133986, 0.157149]"
S(C1=NCCS1)CNC(=O)c1ccccc1,"[-0.08845, 0.16656, -0.387356, 0.045007, -0.145965, -0.113184, 0.024829, -0.388117, 0.537827, -0.546407, -0.047276, -0.117892, -0.093154, -0.090815, -0.09389, -0.10585, 0.080749, 0.078189, 0.105632, 0.106516, 0.111496, 0.103619, 0.306005, 0.110944, 0.108718, 0.107255, 0.110571, 0.114439]"
N#Cc1cc(I)cc(CN)n1,"[-0.406052, 0.260033, 0.217963, -0.179187, 0.110721, -0.04904, -0.186941, 0.269816, 0.000859, -0.669803, -0.379028, 0.149852, 0.14093, 0.084075, 0.05968, 0.282154, 0.293969]"
Cn1ccnc(N2CCCCC2C2CCCN2)c1=O,"[-0.224416, -0.005492, -0.064281, -0.050561, -0.306896, 0.204894, -0.220692, -0.035378, -0.149615, -0.114047, -0.188277, 0.085021, 0.118324, -0.179462, -0.14596, 0.021575, -0.477282, 0.376883, -0.544884, 0.132549, 0.117331, 0.118376, 0.119143, 0.106129, 0.071483, 0.08126, 0.076287, 0.078603, 0.068286, 0.063496, 0.077225, 0.078025, 0.051555, 0.042552, 0.07183, 0.073016, 0.065343, 0.065622, 0.048704, 0.060605, 0.233125]"
O=C1N[C@H](O)CNc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cnc21,"[-0.576935, 0.5456, -0.527966, 0.369589, -0.574366, -0.054761, -0.384502, 0.235385, -0.149834, 0.23774, -0.330322, 0.086161, 0.040752, -0.524045, 0.128024, -0.540674, 0.09578, -0.546896, 0.089655, -0.378353, -0.114082, 0.309719, 0.025342, 0.397392, 0.0824, 0.107408, 0.282241, 0.064027, 0.07789, 0.058953, 0.084627, 0.35596, 0.083636, 0.394973, 0.057733, 0.376913, 0.114838]"
O=c1c(Cl)c(-c2c(O)[nH]n(-c3ccccc3)c2=O)c1=O,"[-0.391558, 0.276338, -0.002068, 0.024177, 0.019897, -0.268583, 0.470073, -0.424729, -0.339218, -0.106877, 0.16524, -0.171602, -0.079666, -0.119487, -0.081499, -0.189553, 0.471177, -0.485478, 0.304815, -0.384512, 0.431008, 0.319935, 0.126363, 0.109667, 0.105729, 0.10893, 0.111481]"
Cn1ncc2c1NC(=O)CC2c1cc2ccccc2[nH]c1=O,"[-0.240109, 0.130975, -0.367223, -0.046495, -0.160024, 0.192435, -0.4302, 0.608015, -0.568981, -0.28946, 0.03967, -0.065507, -0.10876, -0.002627, -0.119156, -0.129689, -0.064099, -0.211139, 0.214033, -0.376724, 0.507285, -0.583208, 0.12587, 0.123799, 0.126341, 0.124321, 0.331982, 0.125466, 0.132471, 0.080204, 0.116097, 0.116027, 0.108854, 0.10978, 0.126462, 0.323314]"
CCOC(OCC)c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1,"[-0.356097, 0.120938, -0.328311, 0.258258, -0.319416, 0.125362, -0.364371, 0.244677, -0.398478, -0.101627, 0.477793, -0.524638, -0.206689, -0.196441, 0.571627, -0.571132, -0.13583, -0.204592, 0.248976, -0.32947, 0.111892, 0.112098, 0.111786, 0.047767, 0.050666, 0.046303, 0.049975, 0.052618, 0.114966, 0.113258, 0.113386, 0.118026, 0.113413, 0.124304, 0.13853, 0.11689, 0.115214, 0.33837]"
O=C1Oc2c(c(OC)c(OC)c(OC)c2)C(c2c(C)cccc2)C1,"[-0.525107, 0.645579, -0.268949, 0.247179, -0.188276, 0.147591, -0.15506, -0.129352, -0.006836, -0.204275, -0.142054, 0.193239, -0.182132, -0.129447, -0.378381, 0.02307, 0.023184, 0.104573, -0.370553, -0.162276, -0.113065, -0.103243, -0.138067, -0.318043, 0.101637, 0.093922, 0.095683, 0.091741, 0.103414, 0.086406, 0.100477, 0.100952, 0.110434, 0.146895, 0.07536, 0.118638, 0.116686, 0.115302, 0.102084, 0.099019, 0.098609, 0.096966, 0.139128, 0.13735]"
CN(C)C(=O)c1cccc(O)c1NS(C)(=O)=O,"[-0.222474, -0.071849, -0.227256, 0.463249, -0.56057, -0.125993, -0.125919, -0.108837, -0.189745, 0.220302, -0.527636, 0.135447, -0.527167, 1.280299, -0.542588, -0.572317, -0.586755, 0.108054, 0.121277, 0.103805, 0.107218, 0.100092, 0.115094, 0.111851, 0.110104, 0.131826, 0.378776, 0.311158, 0.199834, 0.195398, 0.19532]"
O=C1CC=C(C2Nc3ccccc3N2Cc2ccccc2Cl)C=N1,"[-0.525663, 0.60292, -0.296738, 0.006022, -0.089316, 0.215654, -0.441606, 0.150233, -0.203444, -0.121738, -0.126319, -0.187179, 0.093293, -0.206826, -0.051288, 0.028642, -0.130994, -0.099665, -0.079511, -0.161571, 0.098101, -0.093235, 0.170963, -0.462767, 0.157846, 0.151034, 0.112661, 0.053492, 0.288202, 0.122427, 0.101831, 0.103289, 0.108875, 0.078038, 0.085487, 0.109414, 0.105352, 0.111427, 0.129588, 0.093072]"
CC1(C)c2cc(O)ccc2CCC1N(CC1CC1)CC1CC1,"[-0.375103, 0.144659, -0.381101, 0.040595, -0.304073, 0.320691, -0.509169, -0.237719, -0.132477, 0.021569, -0.150738, -0.181712, 0.074264, -0.2189, -0.031938, -0.018771, -0.247434, -0.24187, -0.061228, -0.02406, -0.242432, -0.241508, 0.108745, 0.101246, 0.107393, 0.107141, 0.105412, 0.107767, 0.119067, 0.394538, 0.128471, 0.104493, 0.073498, 0.080405, 0.078745, 0.083571, 0.041555, 0.049632, 0.062946, 0.079201, 0.108949, 0.105522, 0.10677, 0.10563, 0.063034, 0.067217, 0.07923, 0.106366, 0.105937, 0.109796, 0.106177]"
Cn1nc(Cc2ccccc2)c2c1N(O)C(=O)[C@H](N)C2,"[-0.239783, 0.164753, -0.426662, 0.160184, -0.214246, 0.118906, -0.162071, -0.09617, -0.120684, -0.09696, -0.154299, -0.15078, 0.092005, -0.042223, -0.42834, 0.448455, -0.50738, 0.106343, -0.708329, -0.164592, 0.132667, 0.117063, 0.124692, 0.109163, 0.110864, 0.111458, 0.1054, 0.107107, 0.105569, 0.107054, 0.402385, 0.090295, 0.304752, 0.297492, 0.103955, 0.091957]"
Clc1c(CN2CCCC2)cccc1O[C@]12CCCN(CC1)C2,"[-0.075209, -0.003826, 0.047183, -0.077631, -0.207239, -0.034032, -0.146832, -0.14454, -0.034424, -0.155616, -0.077618, -0.200968, 0.213567, -0.32302, 0.300573, -0.213953, -0.138476, -0.026197, -0.235585, -0.021064, -0.257306, -0.122765, 0.073885, 0.073294, 0.05174, 0.059887, 0.072421, 0.062029, 0.071305, 0.064525, 0.054203, 0.069639, 0.108675, 0.107373, 0.13226, 0.094735, 0.076788, 0.06709, 0.078068, 0.051595, 0.063084, 0.072874, 0.064739, 0.092084, 0.087848, 0.10058, 0.084259]"
O=S(=O)(C=Cc1ccccc1)NC[C@]1(O)CCc2ccccc2C1,"[-0.605285, 1.207853, -0.58981, -0.320945, -0.016179, 0.093443, -0.138036, -0.092388, -0.09568, -0.091229, -0.140632, -0.526574, -0.042299, 0.329022, -0.564935, -0.22443, -0.159614, 0.044652, -0.153427, -0.109799, -0.107916, -0.15385, 0.063281, -0.271267, 0.163427, 0.123319, 0.109377, 0.108304, 0.107734, 0.108733, 0.116799, 0.30846, 0.076766, 0.08556, 0.372907, 0.093621, 0.088762, 0.095371, 0.078137, 0.105799, 0.103386, 0.102966, 0.109306, 0.103816, 0.103491]"
O=C(O)[C@H]([C@@H]1NCCS1)N1C(=O)c2ccccc2C1=O,"[-0.538282, 0.629259, -0.534404, -0.027104, 0.122938, -0.444896, 0.030047, -0.156013, -0.140127, -0.282339, 0.500395, -0.45465, -0.066066, -0.067886, -0.07433, -0.074792, -0.070896, -0.06488, 0.505113, -0.471024, 0.425824, 0.116218, 0.062147, 0.26789, 0.075825, 0.048601, 0.098257, 0.111426, 0.123107, 0.115077, 0.113347, 0.12222]"
Clc1c(N)cc(OC)c(C(=O)OCC[N+]23CCC(CC2)CC3)c1,"[-0.119673, -0.005801, 0.309437, -0.620141, -0.373047, 0.286907, -0.179251, -0.134351, -0.224391, 0.588544, -0.533313, -0.287021, 0.036785, -0.110868, 0.141722, -0.051035, -0.179564, 0.024491, -0.17919, -0.051343, -0.180003, -0.046297, -0.118386, 0.334494, 0.34511, 0.14269, 0.102909, 0.100733, 0.116758, 0.081161, 0.082443, 0.115864, 0.116804, 0.106589, 0.111006, 0.099561, 0.10169, 0.086264, 0.102072, 0.099905, 0.107516, 0.112366, 0.10239, 0.099823, 0.10475, 0.108349, 0.124541]"
c1cc(CN2CCNCC2)c(-n2cnnc2)s1,"[-0.176877, -0.145776, 0.006628, -0.061554, -0.176647, -0.064322, 0.00224, -0.43885, -0.004284, -0.056759, 0.013345, 0.01081, 0.078532, -0.26623, -0.260151, 0.068518, 0.048981, 0.158449, 0.126158, 0.088046, 0.055425, 0.048423, 0.062687, 0.069309, 0.065288, 0.240543, 0.067919, 0.058668, 0.043906, 0.069105, 0.132392, 0.136079]"
C[C@@H]1CC[C@]23CCN(CC4CCC4)[C@H](Cc4ccc(O)cc42)[C@@H]3[C@H]1C,"[-0.365472, 0.050778, -0.153414, -0.170643, 0.097309, -0.211256, -0.016906, -0.243194, -0.066932, 0.014613, -0.171288, -0.129463, -0.165964, 0.10379, -0.214602, 0.038194, -0.123722, -0.271245, 0.320576, -0.511192, -0.272987, 0.029528, -0.107515, 0.028744, -0.365793, 0.101924, 0.098475, 0.10505, 0.04368, 0.062664, 0.072476, 0.075535, 0.068145, 0.082384, 0.074329, 0.05048, 0.071289, 0.056638, 0.061327, 0.051115, 0.071542, 0.072818, 0.068525, 0.069258, 0.071599, 0.072157, 0.045467, 0.080748, 0.08699, 0.106943, 0.122299, 0.394397, 0.125568, 0.058184, 0.050275, 0.104136, 0.099773, 0.101869]"
Cn1c(NC(=O)CN=C(N)N)ccc1C(=O)NCCC(=N)N,"[-0.219082, 0.013924, 0.27775, -0.427524, 0.567131, -0.563862, -0.09184, -0.570997, 0.626296, -0.716463, -0.736135, -0.284856, -0.193829, -0.070985, 0.491492, -0.552682, -0.420409, 0.055911, -0.262155, 0.53924, -0.810188, -0.686609, 0.112013, 0.11359, 0.125788, 0.281728, 0.098358, 0.086577, 0.342483, 0.339077, 0.338085, 0.3309, 0.152243, 0.131856, 0.290904, 0.075347, 0.079321, 0.109779, 0.101062, 0.302987, 0.323977, 0.299794]"
N=C(N)NCc1ccc(O)c(I)c1,"[-0.846613, 0.64611, -0.73287, -0.465352, -0.001043, 0.054498, -0.11614, -0.236369, 0.30036, -0.491743, -0.057872, -0.0738, -0.149235, 0.317144, 0.323112, 0.330659, 0.279695, 0.075722, 0.06674, 0.115339, 0.132409, 0.408129, 0.121121]"
COCC(O)C(N)Cc1ccc(Br)cc1,"[-0.128644, -0.256997, -0.015687, 0.166023, -0.559498, 0.161529, -0.710287, -0.230364, 0.10437, -0.131179, -0.139478, 0.109892, -0.152309, -0.138989, -0.127609, 0.081299, 0.081777, 0.099994, 0.058578, 0.062755, 0.037434, 0.369492, 0.030667, 0.293193, 0.275961, 0.086571, 0.098782, 0.112962, 0.123606, 0.123233, 0.112925]"
COc1cc(Br)cc2cc(C(N)=O)c(=N)oc12,"[-0.129027, -0.174571, 0.179998, -0.258985, 0.12242, -0.126167, -0.199609, 0.004006, -0.046013, -0.182273, 0.615315, -0.708939, -0.563384, 0.480272, -0.702839, -0.20003, 0.141, 0.101484, 0.115843, 0.101745, 0.136573, 0.133806, 0.127368, 0.345326, 0.359056, 0.327625]"
CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCCC1,"[-0.364873, 0.12894, -0.325247, 0.644367, -0.625641, -0.198813, -0.008641, -0.239112, 0.284248, -0.239731, -0.003539, -0.331513, 0.556645, -0.511629, 0.000881, -0.34118, -0.143717, 0.491861, -0.529028, -0.177181, -0.028077, -0.136858, -0.139224, -0.01846, 0.115764, 0.11266, 0.114046, 0.061504, 0.063687, 0.095539, 0.073358, 0.109919, 0.114101, 0.10675, 0.109693, 0.098738, 0.076115, 0.136605, 0.131502, 0.123147, 0.067246, 0.071591, 0.075874, 0.082411, 0.078769, 0.080391, 0.068738, 0.087374]"
COC(=O)c1csc(I)c1Br,"[-0.124509, -0.234204, 0.586167, -0.535519, -0.102427, -0.162945, 0.182498, -0.11796, 0.01344, 0.051975, -0.06027, 0.10822, 0.107561, 0.111705, 0.176268]"
ClC1C(N2C(=O)CSC2c2c(F)cccc2F)CC1,"[-0.208961, 0.085441, 0.103684, -0.242836, 0.540298, -0.52314, -0.283307, -0.111017, 0.105508, -0.212304, 0.279745, -0.127799, -0.249445, -0.017885, -0.251356, 0.285736, -0.14425, -0.186259, -0.173029, 0.099815, 0.055638, 0.147575, 0.150443, 0.080419, 0.146065, 0.114873, 0.144952, 0.099335, 0.0979, 0.095837, 0.098325]"
C[C@@H](Oc1ccccc1F)c1ccnc2nc(N=CN(C)C)nn12,"[-0.410738, 0.209131, -0.26169, 0.148843, -0.201175, -0.095279, -0.097836, -0.218124, 0.190126, -0.141914, 0.1402, -0.269916, 0.146522, -0.416744, 0.432352, -0.58584, 0.479029, -0.506467, 0.228157, 0.029076, -0.220553, -0.240706, -0.399428, 0.084744, 0.136082, 0.12469, 0.129608, 0.083775, 0.119515, 0.10795, 0.106009, 0.141374, 0.143678, 0.09671, 0.095334, 0.121864, 0.110626, 0.110999, 0.109011, 0.123322, 0.117683]"
Clc1cc([C@@H]2OC(=O)C3=C[C@@]4(C)OO[C@@]3(O[C@@H]4C)C2)ccc1,"[-0.140302, 0.163445, -0.209989, 0.060706, 0.189027, -0.300175, 0.606277, -0.521474, -0.194456, -0.099796, 0.230151, -0.405405, -0.157911, -0.211381, 0.407214, -0.350732, 0.176249, -0.396548, -0.314509, -0.144855, -0.06275, -0.168895, 0.133504, 0.065554, 0.145115, 0.14005, 0.138489, 0.145519, 0.059262, 0.120052, 0.122618, 0.129142, 0.143019, 0.144374, 0.117443, 0.114259, 0.127709]"
O=C(O[C@H]1[C@]2(C)[C@]3(CO)[C@H](O[C@@H]([C@]24OC4)[C@@H]1O)C=C(C)[C@@H](O)C3)C,"[-0.549515, 0.68783, -0.290832, 0.076203, 0.028875, -0.372434, 0.021153, 0.064308, -0.515294, 0.160507, -0.297874, 0.070022, 0.139894, -0.289866, -0.092048, 0.122795, -0.537967, -0.22222, 0.086275, -0.369394, 0.223481, -0.575611, -0.228586, -0.499003, 0.053851, 0.11769, 0.116082, 0.112376, 0.047717, 0.055225, 0.368163, 0.042514, 0.080024, 0.112243, 0.10968, 0.060027, 0.371298, 0.107331, 0.122336, 0.112144, 0.114672, 0.023915, 0.37581, 0.080118, 0.096549, 0.162275, 0.165145, 0.152116]"
C=Cc1cccc([C@H]2c3nc[nH]c3CCN2Cc2nccn2C(C)C)c1,"[-0.328413, -0.077407, 0.102388, -0.150455, -0.086672, -0.13456, 0.065323, 0.048458, 0.038907, -0.414432, 0.123108, -0.290157, 0.12273, -0.209249, -0.014009, -0.216035, -0.116548, 0.248345, -0.450557, -0.058882, -0.128986, -0.066057, 0.210596, -0.387513, -0.384391, -0.184069, 0.134349, 0.13589, 0.103107, 0.103188, 0.102083, 0.09798, 0.06627, 0.101581, 0.318907, 0.088731, 0.091616, 0.07811, 0.061228, 0.097076, 0.081061, 0.110734, 0.122096, 0.040291, 0.118474, 0.115713, 0.117646, 0.113524, 0.107327, 0.126283, 0.105276]"
CCSc1nnc(C(F)F)n1NC(=O)c1c(C)nn(C)c1C,"[-0.318831, -0.070087, -0.074497, 0.16185, -0.275114, -0.253546, 0.098441, 0.402406, -0.215188, -0.198476, 0.077231, -0.342828, 0.557249, -0.511752, -0.320902, 0.240422, -0.38974, -0.392832, 0.162318, -0.244883, 0.201485, -0.3994, 0.124486, 0.113234, 0.112172, 0.101774, 0.105429, 0.060048, 0.285529, 0.141408, 0.130302, 0.130518, 0.138531, 0.120393, 0.122236, 0.13761, 0.14683, 0.136174]"
CC1=CC(OC(=O)Cc2c(C)[nH]c3ccnn3c2=O)CC(C)(C)C1,"[-0.37899, 0.168551, -0.277516, 0.227232, -0.312221, 0.634807, -0.540528, -0.272751, -0.207774, 0.304005, -0.417287, -0.340055, 0.275922, -0.363047, 0.039209, -0.312441, -0.003853, 0.46138, -0.511244, -0.254096, 0.237704, -0.381482, -0.387934, -0.228033, 0.116167, 0.116109, 0.115509, 0.118281, 0.05015, 0.127789, 0.133602, 0.15193, 0.142965, 0.135548, 0.341896, 0.160279, 0.124378, 0.094471, 0.091158, 0.109336, 0.103731, 0.10789, 0.104632, 0.107459, 0.107104, 0.090408, 0.089652]"
Cc1ccc(S(=O)(=O)Nn2nnc3ccc(C)cc23)cc1,"[-0.387199, 0.198432, -0.151809, -0.061234, -0.13547, 1.139499, -0.551543, -0.557259, -0.476005, 0.185217, -0.12709, -0.246774, 0.095095, -0.125314, -0.167696, 0.179884, -0.373903, -0.224821, 0.059173, -0.05984, -0.1466, 0.12353, 0.127746, 0.132674, 0.121484, 0.125232, 0.329314, 0.12798, 0.115653, 0.121011, 0.124635, 0.117429, 0.115237, 0.126644, 0.126686]"
FC(F)(F)c1cncc(OC2CC2)c1I,"[-0.250738, 0.765812, -0.251316, -0.238541, -0.182784, 0.071441, -0.29334, -0.004704, 0.199911, -0.233144, 0.16101, -0.272819, -0.24933, -0.020528, -0.0049, 0.106588, 0.107004, 0.07569, 0.129325, 0.133132, 0.120021, 0.13221]"
COc1ccnc(NS(C)(=O)=O)c1OC1CC1,"[-0.130431, -0.167244, 0.218572, -0.323998, 0.123306, -0.416792, 0.319894, -0.559214, 1.301824, -0.531387, -0.610614, -0.582835, -0.013693, -0.239712, 0.158044, -0.274912, -0.266568, 0.109471, 0.103882, 0.101942, 0.133467, 0.086262, 0.337787, 0.198645, 0.177368, 0.190702, 0.064239, 0.124971, 0.118595, 0.116327, 0.132102]"
O=C1O[C@H](C/C(=C/COc2c(O)c3oc(=O)ccc3cc2)C)CC1=C,"[-0.52635, 0.562944, -0.310779, 0.219116, -0.247691, 0.158816, -0.244092, 0.093719, -0.237238, 0.155653, 0.103027, -0.441436, 0.148212, -0.227431, 0.60337, -0.538997, -0.293127, -0.014644, -0.038077, -0.124014, -0.234418, -0.374911, -0.238475, 0.010265, -0.279355, 0.051916, 0.101439, 0.102567, 0.115461, 0.069142, 0.073469, 0.391776, 0.154968, 0.12391, 0.120356, 0.12801, 0.126358, 0.114474, 0.116451, 0.113872, 0.114991, 0.15245, 0.1443]"
CC(C)C(N)c1cc(-c2ccccc2O)nc(N)c1C#N,"[-0.357874, 0.0836, -0.366406, 0.124392, -0.673443, 0.096463, -0.281084, 0.28901, -0.096273, -0.091851, -0.143779, -0.057718, -0.260627, 0.302922, -0.480341, -0.479455, 0.449465, -0.656799, -0.191142, 0.295964, -0.472727, 0.095112, 0.10289, 0.106976, 0.051724, 0.098903, 0.109926, 0.108635, 0.061177, 0.280491, 0.286655, 0.119407, 0.10821, 0.108001, 0.10706, 0.127255, 0.399429, 0.347117, 0.348735]"
O=C1NC(OCC)=NC12c1c(cccc1)OC(C)(C)C2,"[-0.490231, 0.52161, -0.499221, 0.552118, -0.263032, 0.131776, -0.368746, -0.600216, 0.163778, -0.08725, 0.243447, -0.216041, -0.076168, -0.140356, -0.10132, -0.290193, 0.390341, -0.420703, -0.434735, -0.273642, 0.351897, 0.068188, 0.069417, 0.117434, 0.118004, 0.120675, 0.127423, 0.105091, 0.104437, 0.103954, 0.119647, 0.124145, 0.125207, 0.123707, 0.119628, 0.128698, 0.115459, 0.115774]"
Nc1cc(C(F)(F)F)c(C(N)C(=O)O)c(C(F)(F)F)c1,"[-0.664805, 0.327818, -0.209731, -0.119717, 0.772348, -0.267129, -0.262982, -0.229608, 0.033769, 0.020798, -0.655096, 0.645166, -0.538302, -0.540481, -0.148151, 0.764494, -0.255258, -0.245004, -0.24344, -0.215056, 0.334105, 0.343516, 0.132799, 0.071511, 0.295113, 0.296553, 0.422108, 0.134662]"
[S+](O)(c1c(OC)cc(-c2nc3c([nH]2)cncc3)cc1)C,"[0.756302, -0.494738, -0.202915, 0.265564, -0.205519, -0.123413, -0.229088, 0.069604, 0.314927, -0.447476, 0.179475, 0.100396, -0.32364, 0.015177, -0.331319, 0.071919, -0.200414, -0.144311, -0.054475, -0.483236, 0.455222, 0.122912, 0.116365, 0.115471, 0.137221, 0.329099, 0.10288, 0.091244, 0.139045, 0.130321, 0.127941, 0.200678, 0.19768, 0.201101]"
Cc1ncsc1Cc1cc2c(oc1=O)CCCC2=O,"[-0.381798, 0.21147, -0.362652, 0.010096, 0.023092, -0.06406, -0.151637, -0.082566, -0.030832, -0.215826, 0.336148, -0.238977, 0.543588, -0.504864, -0.226879, -0.101589, -0.259767, 0.475521, -0.491704, 0.123196, 0.125738, 0.135814, 0.138549, 0.111647, 0.117132, 0.122895, 0.121119, 0.120705, 0.087009, 0.080786, 0.116057, 0.112587]"
NC(=O)CSc1nc(SCC(N)=O)n(-c2ccccc2)n1,"[-0.688951, 0.644775, -0.588034, -0.293969, -0.018123, 0.255491, -0.449185, 0.20094, -0.028117, -0.286514, 0.647489, -0.704266, -0.582601, 0.077968, 0.127656, -0.166679, -0.067506, -0.089035, -0.071253, -0.158746, -0.338927, 0.356227, 0.319223, 0.144974, 0.162844, 0.160142, 0.154084, 0.36342, 0.309734, 0.131464, 0.115506, 0.11289, 0.114255, 0.132824]"
CCn1nc(C)cc1-c1nn2c(Cc3c(C)noc3C)nnc2s1,"[-0.355566, 0.003501, 0.15261, -0.361445, 0.250318, -0.379173, -0.319874, 0.04168, 0.122254, -0.200068, 0.038903, 0.240952, -0.180909, -0.154159, 0.224387, -0.37794, -0.303425, -0.084258, 0.241299, -0.403375, -0.293226, -0.291173, 0.161756, 0.063408, 0.101854, 0.115049, 0.123975, 0.082431, 0.094971, 0.127481, 0.131673, 0.127686, 0.157514, 0.132673, 0.124351, 0.139833, 0.139822, 0.134024, 0.152054, 0.135619, 0.142511]"
CCC(C)N(CC(=O)O)S(=O)(=O)c1cccnc1Cl,"[-0.326114, -0.132526, 0.188343, -0.39523, -0.308793, -0.171374, 0.641681, -0.525921, -0.550905, 1.103406, -0.551501, -0.55348, -0.202981, -0.013156, -0.146002, 0.134125, -0.356551, 0.312277, -0.086422, 0.105358, 0.108189, 0.094658, 0.080101, 0.082444, 0.058498, 0.115193, 0.114468, 0.118559, 0.136707, 0.131873, 0.427643, 0.134621, 0.131138, 0.101674]"
COc1ccc(OC)c(C(O)C(C)(C)C)c1OC,"[-0.132493, -0.233992, 0.105136, -0.174198, -0.248717, 0.218138, -0.195564, -0.130401, -0.178411, 0.194928, -0.567355, 0.20013, -0.378381, -0.379901, -0.383306, 0.130418, -0.19184, -0.130764, 0.103343, 0.091185, 0.090704, 0.132661, 0.116931, 0.108189, 0.096032, 0.095968, 0.057214, 0.351615, 0.110481, 0.100371, 0.10142, 0.105308, 0.104401, 0.10344, 0.105804, 0.101172, 0.104706, 0.095736, 0.105276, 0.094617]"
Cc1cc(-c2nn3c(-c4snnc4C)nnc3s2)on1,"[-0.390744, 0.28529, -0.29063, 0.168981, 0.10281, -0.19145, 0.058836, 0.22425, -0.137039, 0.164458, -0.175247, -0.160754, 0.234834, -0.389553, -0.228216, -0.273754, 0.168008, 0.101908, -0.041485, -0.251221, 0.143917, 0.14375, 0.143251, 0.177439, 0.135231, 0.135849, 0.141282]"
COc1cccc(CNc2nc3ccccc3n2C(C)C)c1O,"[-0.12148, -0.218107, 0.126416, -0.223756, -0.108916, -0.150786, -0.03917, 0.006489, -0.44879, 0.430963, -0.545695, 0.154588, -0.16614, -0.127293, -0.11348, -0.190345, 0.094843, -0.176609, 0.228282, -0.396277, -0.38854, 0.166279, -0.476108, 0.097243, 0.09828, 0.108565, 0.117035, 0.107968, 0.106174, 0.079544, 0.082634, 0.2932, 0.119012, 0.102462, 0.099351, 0.112589, 0.05578, 0.114691, 0.123617, 0.118689, 0.119112, 0.114681, 0.122099, 0.390908]"
C#CC(n1nnc2ccccc12)C1(O)CCCCC1,"[-0.326622, -0.011369, 0.027776, 0.045111, -0.092932, -0.260936, 0.109126, -0.129288, -0.108033, -0.072367, -0.164181, 0.072396, 0.310715, -0.56838, -0.207264, -0.119287, -0.128878, -0.115328, -0.2359, 0.248818, 0.100772, 0.129789, 0.113682, 0.109364, 0.121609, 0.350731, 0.089369, 0.102233, 0.077049, 0.065015, 0.069025, 0.073329, 0.077594, 0.055249, 0.088149, 0.103867]"
P(=O)(OC)(OC)CC1OC(C)(C)C(C)(C)O1,"[1.244038, -0.794955, -0.392196, -0.101793, -0.379902, -0.100783, -0.541794, 0.419331, -0.355712, 0.302759, -0.412471, -0.421908, 0.305187, -0.42029, -0.411703, -0.36156, 0.111108, 0.092253, 0.097184, 0.086305, 0.104595, 0.094509, 0.17975, 0.144889, 0.035347, 0.116438, 0.125123, 0.1273, 0.121038, 0.126237, 0.12615, 0.123084, 0.127924, 0.113823, 0.122322, 0.121176, 0.127198]"
CN1CCC(C2(O)c3ccc(Cl)cc3CCc3cccnc32)CC1,"[-0.229066, -0.196013, -0.026256, -0.172787, -0.03999, 0.230423, -0.557367, -0.023328, -0.072136, -0.179541, 0.166282, -0.151177, -0.232324, 0.096304, -0.154821, -0.157031, 0.04253, -0.101993, -0.15312, 0.089813, -0.357093, 0.117412, -0.172555, -0.017576, 0.09831, 0.073932, 0.09367, 0.070682, 0.051487, 0.079131, 0.08147, 0.055702, 0.355294, 0.108779, 0.128057, 0.126355, 0.091338, 0.090663, 0.090603, 0.090119, 0.114344, 0.119659, 0.083924, 0.071064, 0.079547, 0.043782, 0.053501]"
Clc1ccc(C2(O)Sc3c(cccc3)-n3c(=O)onc32)cc1,"[-0.135098, 0.157802, -0.145669, -0.101378, 0.001859, 0.246318, -0.491914, -0.110328, -0.013262, 0.155851, -0.163564, -0.078371, -0.092066, -0.115525, -0.213815, 0.642767, -0.507366, -0.137109, -0.23752, 0.182426, -0.081824, -0.152208, 0.131805, 0.106733, 0.401394, 0.137767, 0.114754, 0.115496, 0.126525, 0.122828, 0.132692]"
Cc1ccccc1[C@H]1N=C(c2ccccc2)N(C)C1=N,"[-0.373474, 0.118457, -0.161619, -0.09747, -0.110177, -0.131767, 0.017193, 0.041894, -0.491179, 0.306258, 0.014826, -0.119483, -0.089407, -0.093061, -0.090803, -0.11872, -0.148408, -0.208902, 0.374708, -0.698452, 0.117676, 0.120848, 0.122492, 0.103784, 0.100373, 0.103228, 0.100519, 0.098965, 0.113377, 0.107757, 0.106974, 0.109224, 0.115762, 0.116273, 0.10322, 0.11076, 0.308355]"
CCCCC(=O)n1c(OC)cc2c1=C(CN)C1CCCCC(C)C1C=2,"[-0.328431, -0.067289, -0.112147, -0.27373, 0.554443, -0.523233, -0.242248, 0.333788, -0.176677, -0.125874, -0.407242, 0.057719, 0.066614, -0.019633, 0.045887, -0.682659, -0.031965, -0.142403, -0.11824, -0.122815, -0.153438, 0.062113, -0.368216, -0.017236, -0.205078, 0.095599, 0.098697, 0.098473, 0.063759, 0.063463, 0.072077, 0.069682, 0.107741, 0.105375, 0.104801, 0.114005, 0.104775, 0.156722, 0.067749, 0.050145, 0.269755, 0.280093, 0.056881, 0.071611, 0.071471, 0.063214, 0.060266, 0.057518, 0.060874, 0.061311, 0.068153, 0.049753, 0.10249, 0.099908, 0.103331, 0.047919, 0.100376]"
Cc1noc(C)c1CN(C)CC1=Nc2ccccc2S(=O)(=O)N1,"[-0.380103, 0.235137, -0.31063, -0.089628, 0.252542, -0.403599, -0.178403, -0.020572, -0.14654, -0.228717, -0.140836, 0.430658, -0.527496, 0.264885, -0.158676, -0.057047, -0.10875, -0.069075, -0.209232, 1.220839, -0.566187, -0.573949, -0.520165, 0.142949, 0.13825, 0.130813, 0.137154, 0.14123, 0.149792, 0.065317, 0.083211, 0.085323, 0.106379, 0.100266, 0.118806, 0.09413, 0.12554, 0.113423, 0.118171, 0.122754, 0.312035]"
CC(C)(C)OC(=O)N1CCn2cnc(Br)c2C1,"[-0.438295, 0.45466, -0.423809, -0.441261, -0.360069, 0.675107, -0.576559, -0.236404, -0.040274, -0.053115, -0.009729, 0.084506, -0.427156, 0.086718, -0.089303, 0.031652, -0.046239, 0.127401, 0.127987, 0.122234, 0.12146, 0.123572, 0.120364, 0.126323, 0.122652, 0.128537, 0.079818, 0.103876, 0.103876, 0.091102, 0.120341, 0.102486, 0.087541]"
O1O[C@]23[C@H]4O[C@@]1(C)CC[C@H]2[C@H](C)[C@H](O)C[C@H]3[C@@H](C)[C@@H](OCC)O4,"[-0.210893, -0.170942, 0.113932, 0.303771, -0.359743, 0.470158, -0.446265, -0.260061, -0.136423, -0.079973, -0.029107, -0.3536, 0.22248, -0.561072, -0.228224, -0.051313, -0.045056, -0.353718, 0.311347, -0.314007, 0.119706, -0.364233, -0.365549, 0.046278, 0.140337, 0.14443, 0.137182, 0.105301, 0.105234, 0.085759, 0.0802, 0.067079, 0.056386, 0.105187, 0.102614, 0.109897, 0.040455, 0.363084, 0.087299, 0.093711, 0.077949, 0.074273, 0.108911, 0.0971, 0.113709, 0.023484, 0.050237, 0.04159, 0.112266, 0.109881, 0.108953]"
Cc1nc(N2C(=O)CCC(C(=O)O)C2C)oc1C,"[-0.357545, 0.140235, -0.50985, 0.479036, -0.288964, 0.564676, -0.529657, -0.261244, -0.126681, -0.174785, 0.674513, -0.553444, -0.544138, 0.172296, -0.401537, -0.245139, 0.161693, -0.381936, 0.133819, 0.117524, 0.119261, 0.125231, 0.126819, 0.087995, 0.094652, 0.116394, 0.42209, 0.067828, 0.129222, 0.124188, 0.12292, 0.124465, 0.136482, 0.133578]"
C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@]2(O)CC(=O)C(C)=C2C1,"[-0.282407, -0.029747, 0.643194, -0.559912, -0.54749, 0.018209, -0.155122, -0.148506, 0.002441, -0.362696, 0.288311, -0.559083, -0.373514, 0.445381, -0.493548, -0.030338, -0.342879, 0.009497, -0.183577, 0.145048, 0.148154, 0.420345, 0.057242, 0.083459, 0.062987, 0.069272, 0.077502, 0.072811, 0.111027, 0.106839, 0.105335, 0.379445, 0.136248, 0.129753, 0.12462, 0.124273, 0.116807, 0.095277, 0.095342]"
COC(=O)c1ccc(NC(=O)[C@@]23C[C@H]4CC[C@]2(C)[C@@]4(C)CO3)cc1,"[-0.125496, -0.253652, 0.566869, -0.54438, -0.100958, -0.064324, -0.195911, 0.272457, -0.404196, 0.508191, -0.507893, 0.114056, -0.236622, -0.027499, -0.155775, -0.175527, 0.084818, -0.383238, 0.078964, -0.367925, 0.021354, -0.337733, -0.207395, -0.076694, 0.107781, 0.10365, 0.102279, 0.117352, 0.129732, 0.302272, 0.101127, 0.103484, 0.068932, 0.078659, 0.069333, 0.085363, 0.0845, 0.109678, 0.116971, 0.119513, 0.1164, 0.109043, 0.115653, 0.067122, 0.067589, 0.127768, 0.11431]"
O=C(O)c1sccc1CSc1ccsc1,"[-0.544874, 0.661318, -0.551762, -0.223508, 0.123668, -0.152626, -0.159173, 0.124162, -0.179954, -0.112339, 0.052601, -0.145039, -0.184296, 0.114692, -0.229699, 0.424499, 0.157609, 0.128166, 0.133891, 0.115257, 0.13052, 0.154858, 0.162029]"
ICC(=O)Nc1cc(C(=O)NC(=O)N)ccc1,"[-0.076377, -0.280249, 0.596711, -0.551465, -0.443765, 0.235286, -0.221081, -0.031157, 0.578786, -0.487851, -0.524361, 0.774018, -0.590682, -0.749534, -0.126441, -0.061036, -0.187584, 0.149285, 0.163942, 0.330765, 0.135283, 0.296863, 0.346333, 0.359954, 0.122279, 0.111856, 0.130222]"
Cc1nc2ccccc2n1Cc1nnc2n1N=C(N)CS2,"[-0.420509, 0.378595, -0.522352, 0.14952, -0.164773, -0.119221, -0.1062, -0.173229, 0.078983, -0.10638, -0.074699, 0.19457, -0.286312, -0.29663, 0.137093, 0.081379, -0.393134, 0.452926, -0.630811, -0.258464, 0.00706, 0.137548, 0.149292, 0.113343, 0.118416, 0.101026, 0.105051, 0.109636, 0.116714, 0.119775, 0.353211, 0.346182, 0.158377, 0.144016]"
S1(=O)(=O)c2c(cc(C)c(C(=O)N=C(N)N)c2)[C@H](C)C1(C)C,"[1.032317, -0.58204, -0.573968, -0.15876, 0.072784, -0.196359, 0.173337, -0.378081, -0.089265, 0.582114, -0.55755, -0.678602, 0.706015, -0.700203, -0.710023, -0.078658, -0.012759, -0.350624, 0.068111, -0.378058, -0.381931, 0.119581, 0.127411, 0.11925, 0.119378, 0.347492, 0.358578, 0.346844, 0.353312, 0.12561, 0.08234, 0.117049, 0.11443, 0.114289, 0.127864, 0.118902, 0.125758, 0.120708, 0.125317, 0.128088]"
CNC1CCCc2nc(N3CCOCC3(C)C)sc21,"[-0.177768, -0.428957, 0.152599, -0.169764, -0.116514, -0.17068, 0.179715, -0.452255, 0.28703, -0.185761, -0.060054, 0.046949, -0.290191, -0.01333, 0.292957, -0.411966, -0.412759, -0.093222, -0.155435, 0.099475, 0.087573, 0.062928, 0.236863, 0.043603, 0.082226, 0.083499, 0.072233, 0.073055, 0.090979, 0.084973, 0.096714, 0.077355, 0.071359, 0.056488, 0.058487, 0.087101, 0.119591, 0.122075, 0.117381, 0.120999, 0.120083, 0.114367]"
N[C@](OCc1ccccc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,"[-0.733251, 0.32358, -0.316493, 0.021873, 0.068537, -0.156178, -0.092708, -0.108917, -0.092682, -0.135845, 0.581362, -0.526034, -0.522548, -0.102443, -0.237212, -0.209809, 0.686168, -0.53866, -0.54951, 0.317365, 0.310653, 0.07717, 0.069145, 0.109519, 0.103376, 0.102667, 0.104565, 0.11301, 0.432929, 0.115396, 0.129075, 0.114686, 0.125575, 0.415641]"
CC(C)c1oc(-c2ccncc2)cc1C(=O)N1CCNCC1,"[-0.354473, 0.054143, -0.35307, 0.209462, -0.165092, 0.156767, 0.070963, -0.188188, 0.100181, -0.362337, 0.094841, -0.183041, -0.236218, -0.178465, 0.497407, -0.550107, -0.18203, -0.062912, -0.015949, -0.428219, -0.005806, -0.054967, 0.109374, 0.111766, 0.112473, 0.07883, 0.101404, 0.114099, 0.113369, 0.125381, 0.086485, 0.085893, 0.122836, 0.156375, 0.072867, 0.080832, 0.068635, 0.065931, 0.231907, 0.078473, 0.065028, 0.065712, 0.089443]"
S1(=O)(=O)NC(COCc2ccc(-c3ccccc3)cc2)COC1,"[1.165544, -0.578539, -0.578554, -0.558525, 0.113793, 0.010131, -0.260286, 0.023144, 0.067756, -0.15049, -0.136258, 0.057252, 0.061744, -0.146893, -0.093624, -0.111395, -0.092785, -0.146648, -0.14069, -0.133811, -0.012133, -0.238105, -0.143164, 0.314822, 0.065641, 0.066778, 0.063082, 0.061921, 0.06276, 0.109496, 0.105708, 0.108018, 0.104963, 0.104382, 0.104232, 0.107359, 0.109897, 0.109579, 0.067758, 0.087857, 0.122265, 0.146019]"
NC(CCSCC1CC(O)C(O)O1)C(=O)O,"[-0.691448, 0.068772, -0.169003, -0.134595, -0.163367, -0.208886, 0.228785, -0.282783, 0.174282, -0.568302, 0.343674, -0.596082, -0.36851, 0.65553, -0.545095, -0.556061, 0.285757, 0.304098, 0.085091, 0.092636, 0.091572, 0.093404, 0.091057, 0.109411, 0.124486, 0.034419, 0.105523, 0.100789, 0.057317, 0.366896, 0.044251, 0.402963, 0.423422]"
CCC(NCC(O)(c1ccccc1)c1ccccc1)C(=O)O,"[-0.318052, -0.123786, 0.009421, -0.401444, -0.089981, 0.252409, -0.557231, 0.017715, -0.120581, -0.083444, -0.110964, -0.087937, -0.143258, 0.030437, -0.125098, -0.096838, -0.111821, -0.09542, -0.144238, 0.641368, -0.566351, -0.542888, 0.103741, 0.104493, 0.104848, 0.081079, 0.085429, 0.082882, 0.259216, 0.094406, 0.059428, 0.350126, 0.1041, 0.102165, 0.100036, 0.098906, 0.094098, 0.11611, 0.103098, 0.101321, 0.102441, 0.09919, 0.42087]"
s1c(C2SCC(=O)Nc3onc(C)c32)ccc1,"[0.068712, -0.008718, 0.017826, -0.095631, -0.297838, 0.602506, -0.534008, -0.448366, 0.324608, -0.102055, -0.290127, 0.239956, -0.378159, -0.229191, -0.168731, -0.116421, -0.183463, 0.101368, 0.164146, 0.152904, 0.346965, 0.144391, 0.132736, 0.140836, 0.135483, 0.126506, 0.153763]"
Cc1ccc(OCc2nc(C#N)c(N(C)C)o2)cc1,"[-0.370925, 0.126783, -0.142088, -0.20933, 0.254379, -0.244014, -0.031983, 0.349786, -0.400955, -0.048876, 0.274932, -0.465076, 0.285502, -0.050278, -0.217627, -0.222254, -0.229507, -0.245366, -0.129395, 0.113288, 0.115328, 0.11335, 0.108436, 0.127568, 0.104187, 0.10476, 0.107064, 0.124452, 0.121574, 0.122467, 0.106102, 0.120624, 0.119151, 0.107941]"
CC(C)(C)NCC1(O)C2CN3CCN(C2)CC1(C)C3,"[-0.401995, 0.380975, -0.418069, -0.406019, -0.458937, -0.086228, 0.257415, -0.55738, -0.094488, -0.052341, -0.20974, -0.055803, -0.054026, -0.209323, -0.046588, -0.069895, 0.049223, -0.382292, -0.068017, 0.108695, 0.115755, 0.114384, 0.110079, 0.11283, 0.105348, 0.110864, 0.108205, 0.109587, 0.232178, 0.065287, 0.048976, 0.369173, 0.076924, 0.061008, 0.076107, 0.057324, 0.05697, 0.056817, 0.05631, 0.062902, 0.069969, 0.059818, 0.070753, 0.116989, 0.103563, 0.112098, 0.059195, 0.07542]"
O=C(O)CC1Sc2nc(-c3ccncc3)nn2C1=O,"[-0.58742, 0.715312, -0.539344, -0.307188, -0.093283, 0.007889, 0.253543, -0.456135, 0.313692, 0.059478, -0.151902, 0.095953, -0.36565, 0.09872, -0.157394, -0.319205, -0.014022, 0.523878, -0.452666, 0.45007, 0.152665, 0.166025, 0.153615, 0.128111, 0.099582, 0.096201, 0.129476]"
Cc1ccc2c(c1)[nH]c1c(N(C)CC3OCCO3)ncnc21,"[-0.375332, 0.180384, -0.196447, -0.087471, -0.088698, 0.201508, -0.276024, -0.319361, -0.000392, 0.268974, -0.088396, -0.229787, -0.145455, 0.34286, -0.333101, 0.040012, 0.03314, -0.341472, -0.45463, 0.237754, -0.43318, 0.153963, 0.119675, 0.116391, 0.118975, 0.108426, 0.112209, 0.127593, 0.302685, 0.124579, 0.107242, 0.097224, 0.099079, 0.090073, 0.043813, 0.061632, 0.073387, 0.075583, 0.059743, 0.072842]"
O=S(=O)(Oc1ccccn1)c1cc(Cl)ccc1Cl,"[-0.530439, 1.210019, -0.529257, -0.364906, 0.451167, -0.252788, -0.008693, -0.186164, 0.120994, -0.414252, -0.138252, -0.128018, 0.154341, -0.114882, -0.111081, -0.12346, 0.145709, -0.081219, 0.14572, 0.112251, 0.122414, 0.093196, 0.1412, 0.139617, 0.146781]"
CC1(c2ccc(Br)s2)CC(O)CCN1,"[-0.416514, 0.283681, -0.02562, -0.161356, -0.165892, 0.001159, -0.076056, 0.031013, -0.253513, 0.274123, -0.584008, -0.234542, 0.031088, -0.458168, 0.119113, 0.117062, 0.121926, 0.131161, 0.137019, 0.096119, 0.102619, 0.019218, 0.3719, 0.087301, 0.09217, 0.037688, 0.068926, 0.252382]"
CC(C)C[C@@H](CN=[N+]=[N-])N1CCN(Cc2ccccc2)CCC1=O,"[-0.364568, 0.129083, -0.365777, -0.218169, 0.094844, -0.062048, -0.282847, 0.393668, -0.276462, -0.224912, -0.040332, -0.055478, -0.211474, -0.077136, 0.085433, -0.139129, -0.094829, -0.111324, -0.095425, -0.156486, -0.013199, -0.269971, 0.520387, -0.578115, 0.103735, 0.106141, 0.105033, 0.049084, 0.103657, 0.101857, 0.102439, 0.082187, 0.086385, 0.074244, 0.08236, 0.09564, 0.08333, 0.064434, 0.067213, 0.082433, 0.052044, 0.084878, 0.10426, 0.103307, 0.103279, 0.100406, 0.104179, 0.075702, 0.050741, 0.122978, 0.122321]"
CC(C)n1nccc1C(O)(C(=O)O)C(F)(F)F,"[-0.388246, 0.188978, -0.381853, 0.111522, -0.29514, -0.010875, -0.274379, 0.046734, -0.001253, -0.505932, 0.601474, -0.505169, -0.495396, 0.713879, -0.230792, -0.219969, -0.235357, 0.113596, 0.124276, 0.118485, 0.053787, 0.118016, 0.122383, 0.116918, 0.122764, 0.153434, 0.398347, 0.439766]"
COc1ccc(C2Sc3ccccc3N2S(C)(=O)=O)cc1,"[-0.130982, -0.217088, 0.267876, -0.241459, -0.104336, -0.008101, 0.090944, -0.087827, -0.013736, -0.132284, -0.124195, -0.096446, -0.194574, 0.167451, -0.334171, 1.236693, -0.530164, -0.575818, -0.560242, -0.101594, -0.209453, 0.110531, 0.095932, 0.096823, 0.12104, 0.113153, 0.08834, 0.119529, 0.107145, 0.104244, 0.128838, 0.193528, 0.184152, 0.197057, 0.107535, 0.13166]"
CCCn1nnnc1Cn1cc(S(=O)(=O)N(C)C)ccc1=O,"[-0.321638, -0.098016, -0.064353, 0.093015, -0.160313, -0.083971, -0.31993, 0.217244, -0.102192, -0.051918, 0.065118, -0.204952, 1.108817, -0.573487, -0.556892, -0.237674, -0.20959, -0.210707, 0.001425, -0.2479, 0.495342, -0.545823, 0.106626, 0.106, 0.108085, 0.075966, 0.082335, 0.101127, 0.106576, 0.130706, 0.136226, 0.129769, 0.098318, 0.103902, 0.119437, 0.114888, 0.113297, 0.09513, 0.128834, 0.151175]"
CCOc1nn(Cc2ccc(Cl)cc2)c(=O)o1,"[-0.364786, 0.128522, -0.244948, 0.542574, -0.464742, -0.060324, -0.06448, 0.059769, -0.115228, -0.1613, 0.15865, -0.145358, -0.156452, -0.116138, 0.628222, -0.520678, -0.332845, 0.12018, 0.124808, 0.119829, 0.080374, 0.075248, 0.112927, 0.096976, 0.117161, 0.130303, 0.13321, 0.118527]"
O(c1c(OC)cc(C(c2c(N)nc(N)nc2)C(C)C)cc1OC)C,"[-0.21093, 0.009515, 0.169587, -0.228444, -0.133771, -0.274989, 0.113299, -0.04727, -0.178155, 0.447901, -0.657891, -0.596408, 0.606913, -0.700253, -0.537802, 0.126954, 0.103857, -0.364349, -0.364947, -0.286958, 0.181385, -0.193346, -0.12567, -0.134438, 0.091774, 0.103798, 0.091261, 0.118941, 0.058801, 0.342496, 0.323946, 0.354109, 0.344945, 0.080862, 0.038224, 0.108018, 0.101902, 0.108278, 0.102732, 0.102965, 0.10476, 0.128413, 0.089335, 0.100094, 0.094029, 0.088459, 0.104197, 0.093871]"
CC1C(=O)N(C)c2ccc(C3(CC(=O)O)CC3)cc21,"[-0.331238, -0.072732, 0.481419, -0.548717, -0.109433, -0.206645, 0.115042, -0.198851, -0.137562, 0.032156, 0.136202, -0.328372, 0.710424, -0.556287, -0.570444, -0.264747, -0.256269, -0.166219, -0.012274, 0.113746, 0.112239, 0.116834, 0.108918, 0.124387, 0.109314, 0.107863, 0.113962, 0.110695, 0.128253, 0.137032, 0.419632, 0.116292, 0.112686, 0.118222, 0.116408, 0.118066]"
Cc1ccc(S(=O)(=O)N(C)c2nnc(C)s2)cc1,"[-0.384941, 0.200114, -0.14758, -0.059523, -0.132142, 1.120839, -0.546209, -0.5522, -0.265189, -0.195072, 0.255689, -0.29663, -0.25649, 0.220195, -0.385312, -0.029923, -0.061089, -0.154151, 0.132735, 0.126639, 0.126692, 0.124897, 0.127507, 0.106745, 0.130777, 0.113627, 0.14096, 0.146228, 0.13816, 0.128322, 0.126323]"
O=C1N(C2CCCCC2)N=C(c2ccccc2)OC1,"[-0.532295, 0.451634, -0.038988, 0.115636, -0.176051, -0.111425, -0.125692, -0.115146, -0.177075, -0.342624, 0.315659, -0.00791, -0.119302, -0.097127, -0.0883, -0.098046, -0.110728, -0.233891, -0.049367, 0.06477, 0.079489, 0.074325, 0.067533, 0.06781, 0.066062, 0.066027, 0.067047, 0.066317, 0.082035, 0.077105, 0.111088, 0.107934, 0.102228, 0.108756, 0.11128, 0.102239, 0.118991]"
CC=Cc1nn(-c2ccccc2)c2c1C(=O)C[C@@H](C)O2,"[-0.337789, 0.024118, -0.210054, 0.226331, -0.347783, 0.045088, 0.172059, -0.18882, -0.080167, -0.11645, -0.076876, -0.174579, 0.307892, -0.338923, 0.489626, -0.503607, -0.337121, 0.272383, -0.398136, -0.248343, 0.116024, 0.116023, 0.117857, 0.091768, 0.11738, 0.12033, 0.108769, 0.105261, 0.11016, 0.120985, 0.130409, 0.134965, 0.05226, 0.125497, 0.126955, 0.126506]"
NC(=O)n1c(C2CCCCC2)nn(-c2ccccc2)c1=O,"[-0.709083, 0.735685, -0.583903, -0.306245, 0.298882, -0.050601, -0.142685, -0.118296, -0.122643, -0.114246, -0.144475, -0.330467, -0.027367, 0.181374, -0.180898, -0.077959, -0.121723, -0.078156, -0.191889, 0.549157, -0.537907, 0.363807, 0.351264, 0.095018, 0.072026, 0.074947, 0.064093, 0.066036, 0.064323, 0.067677, 0.066822, 0.068988, 0.072772, 0.078391, 0.118845, 0.109819, 0.103596, 0.108927, 0.126094]"
s1c(C(O)(c2cnccc2)C)nc(-c2cnn(C)c2)c1,"[0.06894, 0.095488, 0.324033, -0.561991, -0.019305, 0.060761, -0.348598, 0.08676, -0.142655, -0.080917, -0.428128, -0.354295, 0.201296, -0.075148, -0.042202, -0.34115, 0.227801, -0.254656, -0.140093, -0.286245, 0.390101, 0.096505, 0.083335, 0.118351, 0.116861, 0.137261, 0.131205, 0.133453, 0.122687, 0.120037, 0.11953, 0.135645, 0.138766, 0.166569]"
Cc1nc(C(NS(=O)(=O)N(C)C)c2ccccc2F)no1,"[-0.446391, 0.490195, -0.50413, 0.279655, 0.104798, -0.570727, 1.23823, -0.571967, -0.564899, -0.235958, -0.209842, -0.209064, -0.069729, -0.103944, -0.11272, -0.060982, -0.221716, 0.265096, -0.14828, -0.264939, -0.110723, 0.161684, 0.164596, 0.162819, 0.104146, 0.312157, 0.096224, 0.116863, 0.114633, 0.117284, 0.105146, 0.097205, 0.109567, 0.111092, 0.112673, 0.141949]"
CC(C)C1CC(N2CCCC(C(C)N)C2)CCO1,"[-0.359403, 0.063637, -0.360364, 0.174226, -0.258439, 0.131656, -0.231808, -0.022801, -0.142135, -0.142317, -0.041358, 0.222316, -0.383934, -0.726792, -0.056401, -0.221133, 0.077923, -0.31022, 0.098903, 0.102773, 0.105187, 0.049282, 0.102195, 0.099344, 0.100731, 0.021603, 0.087089, 0.0889, 0.023253, 0.054681, 0.045447, 0.072913, 0.076846, 0.070339, 0.071543, 0.054578, 0.0065, 0.109483, 0.108126, 0.105917, 0.271692, 0.286606, 0.040544, 0.065163, 0.086636, 0.078776, 0.06186, 0.040438]"
Cc1ccc(N2CC(C(=O)Nc3cc(C)c(Cl)cn3)CC2=O)cc1,"[-0.374011, 0.14523, -0.148646, -0.196301, 0.186051, -0.179481, -0.036951, -0.106412, 0.558327, -0.506216, -0.444612, 0.392245, -0.300199, 0.165661, -0.37261, 0.016468, -0.114966, 0.041355, -0.360494, -0.286545, 0.535729, -0.552347, -0.183278, -0.147182, 0.115007, 0.115404, 0.116869, 0.106175, 0.117561, 0.085001, 0.084166, 0.097734, 0.309193, 0.139391, 0.128471, 0.129925, 0.12917, 0.105607, 0.125837, 0.128879, 0.125692, 0.109102]"
O=C1CC(c2nc(-c3ccccc3)no2)C2(CCCC2)O1,"[-0.543147, 0.638001, -0.300376, -0.134174, 0.390497, -0.47507, 0.296006, 0.012782, -0.105713, -0.096976, -0.083051, -0.09471, -0.10664, -0.270265, -0.092061, 0.299333, -0.212865, -0.112799, -0.111739, -0.227762, -0.32331, 0.149645, 0.146764, 0.118365, 0.113661, 0.111733, 0.107768, 0.111949, 0.112951, 0.104571, 0.088973, 0.068405, 0.072376, 0.075473, 0.073201, 0.106584, 0.091622]"
CCOC(=O)C(C)(C#N)c1cc(OC)cc(OC)c1,"[-0.361812, 0.115657, -0.262496, 0.561067, -0.506472, 0.007345, -0.371692, 0.294404, -0.429531, 0.112118, -0.309646, 0.305652, -0.208967, -0.129522, -0.387523, 0.306106, -0.205872, -0.130008, -0.310616, 0.115877, 0.118696, 0.118148, 0.073955, 0.075456, 0.13535, 0.13672, 0.129215, 0.13521, 0.110722, 0.097116, 0.099566, 0.126077, 0.11137, 0.098942, 0.097832, 0.131554]"
CN(C)c1cc(CNS(=O)(=O)N2CCOC(C)(C)C2)ccn1,"[-0.222681, -0.09802, -0.221014, 0.328427, -0.293132, 0.129496, 0.000549, -0.543237, 1.228686, -0.55431, -0.572018, -0.305997, -0.058922, 0.048278, -0.331785, 0.371641, -0.424564, -0.42255, -0.108959, -0.251652, 0.11649, -0.417781, 0.094805, 0.116231, 0.10686, 0.105747, 0.08918, 0.102885, 0.125696, 0.09332, 0.093616, 0.312128, 0.070865, 0.098383, 0.083227, 0.055321, 0.116866, 0.112196, 0.121994, 0.111907, 0.127779, 0.119171, 0.074535, 0.069276, 0.117737, 0.083329]"
Cc1ccc(S(=O)(=O)CNc2ccccc2)cc1,"[-0.384579, 0.19102, -0.144701, -0.066653, -0.121288, 1.041006, -0.584995, -0.589924, -0.172706, -0.364294, 0.228591, -0.217371, -0.075982, -0.147279, -0.067865, -0.210864, -0.077225, -0.150562, 0.125288, 0.121932, 0.125462, 0.117104, 0.114524, 0.140947, 0.129476, 0.284199, 0.116761, 0.099887, 0.097359, 0.10004, 0.109299, 0.117571, 0.115822]"
CC(=O)Nc1nc2cc3sc(NC(C)=O)nc3cc2s1,"[-0.484314, 0.656586, -0.557409, -0.413872, 0.336929, -0.460995, 0.193951, -0.192558, -0.015381, -0.025259, 0.336793, -0.413833, 0.656783, -0.484767, -0.557317, -0.461493, 0.193948, -0.192212, -0.015708, -0.025375, 0.157723, 0.157764, 0.164607, 0.338447, 0.144091, 0.338347, 0.164873, 0.157436, 0.158076, 0.144137]"
O=C(O)c1cnn(-c2c(Cl)cc(Cl)cc2Cl)c1,"[-0.568848, 0.666572, -0.551599, -0.182681, 0.020022, -0.290494, 0.115398, 0.01263, 0.124091, -0.06226, -0.219085, 0.197181, -0.094532, -0.218793, 0.130727, -0.059915, -0.035789, 0.424293, 0.13572, 0.153648, 0.154819, 0.148895]"
COCC1(C(=O)NC(Cn2ccnc2)C(C)(C)C)CC1,"[-0.13317, -0.241829, 0.03421, 0.008684, 0.521436, -0.58812, -0.424552, 0.079563, -0.098061, 0.033955, -0.134678, -0.047136, -0.409073, 0.077493, 0.216899, -0.384277, -0.389975, -0.382869, -0.230855, -0.233991, 0.079583, 0.079442, 0.09917, 0.056431, 0.056595, 0.287167, 0.053713, 0.103936, 0.089221, 0.128643, 0.116867, 0.106815, 0.110389, 0.112253, 0.098659, 0.114622, 0.109989, 0.112508, 0.105828, 0.12259, 0.109777, 0.100877, 0.129032, 0.112864, 0.129375]"
S=c1n(/C=C(/C#N)C(=O)N)c2c([nH]1)ccc([N+]([O-])=O)c2,"[-0.471453, 0.343154, -0.053199, 0.064658, -0.129046, 0.28661, -0.418722, 0.611328, -0.555906, -0.673304, 0.094395, 0.187173, -0.314431, -0.15671, -0.104608, 0.050056, 0.578719, -0.395267, -0.393975, -0.184075, 0.136249, 0.363014, 0.347921, 0.352538, 0.144346, 0.138553, 0.151983]"
Cn1nc(I)c2cccc(N)c12,"[-0.241682, 0.189246, -0.319092, 0.060619, -0.054038, -0.043551, -0.116518, -0.101368, -0.203371, 0.209293, -0.677001, 0.013296, 0.112277, 0.111732, 0.129771, 0.109171, 0.107442, 0.118483, 0.295484, 0.299808]"
Cc1cc(C)c(C)c(SCC(=O)C2C=CC=N2)c1C,"[-0.36516, 0.095544, -0.218839, 0.099837, -0.363495, 0.073988, -0.377355, -0.077456, -0.04253, -0.288977, 0.472482, -0.447271, 0.008115, -0.120124, -0.1552, 0.119227, -0.342223, 0.059012, -0.36596, 0.116152, 0.116019, 0.117434, 0.107612, 0.116439, 0.118055, 0.115957, 0.119992, 0.114847, 0.10761, 0.149918, 0.126559, 0.097552, 0.132748, 0.130908, 0.107657, 0.116668, 0.104243, 0.120013]"
CCOC(=O)C1C(O)CCN1C(=O)OC(C)(C)C,"[-0.363692, 0.12266, -0.288647, 0.566201, -0.530561, -0.090124, 0.250984, -0.566806, -0.224059, -0.004743, -0.228333, 0.668726, -0.59337, -0.354516, 0.45258, -0.421259, -0.436447, -0.435634, 0.117365, 0.114751, 0.114903, 0.065754, 0.068604, 0.098885, 0.061655, 0.381075, 0.103884, 0.098951, 0.072662, 0.067483, 0.120394, 0.121085, 0.120566, 0.120533, 0.123044, 0.127835, 0.127988, 0.126159, 0.123464]"
COc1c2c(cc3oc4cccc(O)c4c(=O)c13)OC1OC=CC21O,"[-0.124735, -0.165353, 0.28276, -0.252115, 0.288753, -0.352062, 0.297215, -0.189003, 0.270197, -0.258986, -0.020428, -0.2918, 0.351542, -0.465847, -0.25756, 0.440324, -0.479159, -0.281423, -0.259562, 0.256769, -0.258131, 0.086349, -0.32966, 0.258539, -0.546859, 0.102334, 0.107193, 0.102748, 0.1694, 0.134977, 0.112373, 0.128735, 0.406058, 0.060053, 0.135599, 0.157363, 0.383401]"
[O-][N+](=O)c1c(NC)ccc(N(CCO)CCO)c1,"[-0.431083, 0.587879, -0.418211, -0.058369, 0.223131, -0.299888, -0.171586, -0.202783, -0.108575, 0.140821, -0.222802, -0.059418, 0.107519, -0.558443, -0.079098, 0.104337, -0.560559, -0.186792, 0.287454, 0.097165, 0.119626, 0.096445, 0.118798, 0.125297, 0.080098, 0.055751, 0.040845, 0.047878, 0.373346, 0.075379, 0.05967, 0.064378, 0.044721, 0.374273, 0.132796]"
CCOC=C1N=C2c3ccccc3CC3(CCCC3)[C@H]2C(=O)N1,"[-0.362054, 0.106101, -0.184805, -0.077289, 0.225153, -0.400463, 0.25339, -0.030878, -0.103387, -0.115544, -0.08199, -0.157198, 0.086006, -0.227295, 0.155933, -0.181032, -0.116165, -0.125048, -0.180008, -0.227194, 0.56184, -0.55545, -0.459004, 0.11168, 0.11728, 0.117776, 0.05541, 0.05752, 0.104841, 0.108669, 0.106859, 0.101048, 0.10997, 0.101101, 0.099826, 0.07178, 0.075001, 0.060049, 0.065683, 0.065598, 0.058792, 0.082461, 0.082989, 0.117673, 0.324372]"
CCOC(=O)C=C(N)N1CCN(c2ccccc2)CC1,"[-0.370455, 0.126022, -0.305179, 0.623491, -0.594027, -0.579078, 0.441515, -0.665849, -0.187896, -0.041863, -0.045899, -0.18083, 0.184869, -0.209844, -0.080658, -0.149011, -0.074978, -0.221692, -0.049775, -0.040121, 0.114475, 0.113265, 0.113848, 0.057911, 0.058166, 0.14068, 0.331514, 0.328917, 0.068228, 0.09095, 0.068465, 0.09044, 0.112129, 0.102518, 0.100984, 0.101544, 0.10678, 0.088988, 0.066579, 0.074417, 0.090458]"
s1n(-c2ccccc2)c(C)nc1=NCc1cnccc1,"[-0.03628, -0.204854, 0.176136, -0.167929, -0.074465, -0.094019, -0.077515, -0.160549, 0.449466, -0.425313, -0.487128, 0.32701, -0.381922, -0.004071, 0.045898, 0.035156, -0.351605, 0.06953, -0.141448, -0.093892, 0.126563, 0.108799, 0.110522, 0.109597, 0.126638, 0.146187, 0.154712, 0.158087, 0.078506, 0.080469, 0.085869, 0.084257, 0.116582, 0.111007]"
CC(C)CC(N)CNS(=O)(=O)c1sccc1Br,"[-0.366452, 0.132352, -0.36402, -0.234186, 0.193105, -0.698604, -0.018872, -0.534713, 1.176612, -0.568136, -0.545131, -0.270581, 0.178251, -0.148234, -0.156484, 0.100967, -0.059772, 0.099601, 0.104832, 0.101116, 0.03437, 0.097913, 0.103503, 0.104491, 0.083498, 0.07924, 0.054408, 0.28884, 0.285755, 0.078071, 0.055637, 0.299972, 0.167539, 0.145115]"
O=C1c2c(cc(O)c(C(C)C)c2)[C@]2(O)[C@H]([C@](CO)(C)CCC2)C1,"[-0.503599, 0.469227, -0.116456, 0.013877, -0.265031, 0.293209, -0.478444, -0.07478, 0.11411, -0.361722, -0.36046, -0.102388, 0.282835, -0.532406, -0.076753, 0.12463, 0.068003, -0.538849, -0.391687, -0.181948, -0.100919, -0.229896, -0.282825, 0.128984, 0.378338, 0.033848, 0.109225, 0.11381, 0.106847, 0.106636, 0.113524, 0.108725, 0.106195, 0.373183, 0.07024, 0.043214, 0.067633, 0.359304, 0.11628, 0.103273, 0.110842, 0.074123, 0.067469, 0.067795, 0.067475, 0.087957, 0.086409, 0.123131, 0.107809]"
CC(C)(C)c1c(C#N)nnn1Cc1ccccc1F,"[-0.388307, 0.231423, -0.386442, -0.385792, 0.053005, 0.0112, 0.287086, -0.43262, -0.226364, -0.115248, 0.102313, -0.06589, -0.051858, -0.116897, -0.113339, -0.060517, -0.224678, 0.253706, -0.146729, 0.125598, 0.108551, 0.122085, 0.119085, 0.122501, 0.123864, 0.109278, 0.121095, 0.125177, 0.102941, 0.109264, 0.118529, 0.110865, 0.113149, 0.143966]"
S=C(N(Cc1ccncc1)CC)NCc1ccccc1,"[-0.65722, 0.384563, -0.136297, -0.067348, 0.134947, -0.204395, 0.09646, -0.395406, 0.100714, -0.194049, 0.021285, -0.361729, -0.348256, -0.009614, 0.067364, -0.148085, -0.094582, -0.108002, -0.096314, -0.147263, 0.109152, 0.094248, 0.135006, 0.087546, 0.089119, 0.116964, 0.096165, 0.079495, 0.114313, 0.124862, 0.116556, 0.277589, 0.079864, 0.078842, 0.118527, 0.10793, 0.110964, 0.108603, 0.117481]"
Ic1ccc(C(=NO)C[n+]2cscc2)cc1,"[-0.074045, 0.065489, -0.106703, -0.10459, 0.020167, 0.125716, -0.174776, -0.341466, -0.109838, 0.1037, -0.03932, 0.322873, -0.185531, 0.003966, -0.11838, -0.108509, 0.127853, 0.12038, 0.395436, 0.135861, 0.137688, 0.193392, 0.203141, 0.156806, 0.123596, 0.127093]"
CCOC(=O)c1sc(SC)c(C(C)O)c1C,"[-0.36439, 0.124679, -0.290217, 0.5855, -0.528071, -0.213283, 0.059538, -0.055276, -0.026239, -0.353526, -0.070025, 0.286311, -0.414551, -0.573355, 0.145682, -0.370815, 0.115495, 0.116111, 0.115473, 0.066031, 0.067118, 0.134076, 0.153679, 0.137191, 0.052919, 0.114168, 0.122968, 0.123959, 0.354355, 0.119039, 0.131756, 0.1337]"
O=C1N2c3c(ccc(OC)c3)OC(/C=C/C)C2C(OCOC)C1C,"[-0.544308, 0.515848, -0.195659, 0.110258, 0.14457, -0.181454, -0.243444, 0.245987, -0.226467, -0.13482, -0.299828, -0.277746, 0.160655, -0.211267, -0.004273, -0.335278, 0.001475, 0.143665, -0.343843, 0.210915, -0.292267, -0.125826, -0.123798, -0.34132, 0.140055, 0.127986, 0.111259, 0.09902, 0.099186, 0.144521, 0.065223, 0.114997, 0.098209, 0.115265, 0.117531, 0.117189, 0.08812, 0.062592, 0.064523, 0.053728, 0.086418, 0.104818, 0.073813, 0.114138, 0.113079, 0.116784, 0.119773]"
Cc1nc(N2CCCC2)ncc1S(=O)(=O)c1ccc(Cl)cc1,"[-0.416751, 0.391104, -0.49113, 0.473225, -0.108562, -0.015414, -0.139478, -0.135434, -0.016988, -0.454391, 0.174798, -0.326661, 1.055261, -0.581686, -0.575297, -0.112822, -0.062397, -0.155646, 0.174974, -0.126764, -0.153157, -0.05932, 0.135904, 0.133969, 0.14577, 0.073817, 0.0676, 0.080539, 0.084983, 0.078186, 0.084669, 0.073115, 0.0704, 0.102772, 0.128218, 0.139895, 0.136451, 0.126248]"
CCc1ccc2c(C3CN(c4ncc(C)cn4)C3)ncn2c1,"[-0.323571, -0.111853, 0.059896, -0.151617, -0.141113, 0.040747, 0.07171, -0.031306, -0.045724, -0.193592, 0.465995, -0.453116, 0.088164, 0.024658, -0.364406, 0.090739, -0.45342, -0.047772, -0.409552, 0.041048, 0.0481, -0.090577, 0.103715, 0.101697, 0.103966, 0.079406, 0.081933, 0.115444, 0.123541, 0.078947, 0.077949, 0.082888, 0.091559, 0.118179, 0.115519, 0.11735, 0.091799, 0.083913, 0.077688, 0.117481, 0.123588]"
n1c2c(nc3c1cccc3)C(=NN=C1NCCN1)c1c-2cccc1,"[-0.356296, 0.158764, 0.123675, -0.351211, 0.155561, 0.160649, -0.161251, -0.089506, -0.092298, -0.156644, 0.083853, -0.177107, -0.407287, 0.496332, -0.416918, 0.014915, 0.016746, -0.408144, 0.013184, -0.011149, -0.102708, -0.101016, -0.083479, -0.114937, 0.120232, 0.108728, 0.108421, 0.118421, 0.313807, 0.076269, 0.074452, 0.075691, 0.077707, 0.31, 0.111844, 0.1075, 0.103219, 0.099983]"
CC(C)(C)c1nccc(NS(C)(=O)=O)c1OC1CC1,"[-0.376457, 0.226365, -0.372878, -0.385302, 0.123481, -0.371868, 0.101763, -0.269043, 0.21204, -0.528638, 1.279544, -0.538769, -0.574668, -0.586704, 0.06696, -0.247161, 0.163194, -0.273197, -0.28402, 0.111936, 0.106536, 0.103019, 0.10834, 0.108683, 0.103022, 0.102219, 0.108962, 0.102003, 0.084036, 0.126444, 0.321279, 0.192586, 0.200885, 0.190712, 0.080076, 0.123382, 0.118015, 0.125383, 0.117846]"
O=C1C(C(=NOCC=C)CCC)=C(NC)CC(C)(C)C1,"[-0.516395, 0.455041, -0.32453, 0.242496, -0.275537, -0.145946, 0.0471, -0.057969, -0.342805, -0.190164, -0.074069, -0.325593, 0.275438, -0.296272, -0.175621, -0.255125, 0.251875, -0.387091, -0.387533, -0.313243, 0.06711, 0.071324, 0.105298, 0.136004, 0.137918, 0.089079, 0.091376, 0.075276, 0.065357, 0.09717, 0.093799, 0.096798, 0.273003, 0.102455, 0.114561, 0.093837, 0.111369, 0.101802, 0.109784, 0.104857, 0.114298, 0.105631, 0.10738, 0.112444, 0.110252, 0.107764]"
CCn1c(=O)c(C#N)c2n(CC)c3cc(C)c(C)cc3n2c1=O,"[-0.354735, 0.048053, -0.242483, 0.501963, -0.526003, -0.312563, 0.316247, -0.477181, 0.283794, -0.067996, 0.03332, -0.3586, 0.082982, -0.239385, 0.109366, -0.365879, 0.099247, -0.361262, -0.221022, 0.111606, -0.180899, 0.601646, -0.528559, 0.120214, 0.110861, 0.116008, 0.081592, 0.089173, 0.09172, 0.09149, 0.12924, 0.119283, 0.114826, 0.127935, 0.120018, 0.119761, 0.121411, 0.123303, 0.117712, 0.117389, 0.136407]"
S(=O)(=O)(c1ccc(OCC#CC)cc1)CCS,"[1.077581, -0.584822, -0.589697, -0.149235, -0.058348, -0.203881, 0.288328, -0.235236, 0.122771, -0.205281, -0.015877, -0.288687, -0.237682, -0.045714, -0.295718, -0.080066, -0.252943, 0.123691, 0.143846, 0.089179, 0.089611, 0.135736, 0.139963, 0.137807, 0.127702, 0.123591, 0.140846, 0.147009, 0.111385, 0.09194, 0.1522]"
Cc1nnc(SCC2=CC(=O)Nc3ccccc3N2)s1,"[-0.395295, 0.237521, -0.24646, -0.232061, 0.09043, -0.006291, -0.226811, 0.313978, -0.446898, 0.601125, -0.582006, -0.417132, 0.160907, -0.194958, -0.095482, -0.117787, -0.184015, 0.133626, -0.335951, 0.011703, 0.147617, 0.154226, 0.145078, 0.139532, 0.135182, 0.150216, 0.302725, 0.124206, 0.109742, 0.109981, 0.122085, 0.291264]"
CC(=O)O[C@@]12C[C@H]3C[C@@H](C1)C[C@](C(=O)NC[C@@H]1CCN(C)C1)(C3)C2,"[-0.505085, 0.698949, -0.557512, -0.344333, 0.327319, -0.263838, 0.054164, -0.19368, 0.056493, -0.261961, -0.214622, 0.052565, 0.514319, -0.584813, -0.418252, -0.011475, -0.010481, -0.177589, -0.021438, -0.182458, -0.22816, -0.064003, -0.206821, -0.255132, 0.149019, 0.158389, 0.156695, 0.09747, 0.094748, 0.056531, 0.082436, 0.071369, 0.055817, 0.095036, 0.097876, 0.067797, 0.09218, 0.305223, 0.061841, 0.06287, 0.057733, 0.079207, 0.073999, 0.06917, 0.049794, 0.065527, 0.098294, 0.097156, 0.056932, 0.0779, 0.078835, 0.090387, 0.098334, 0.099276]"
Brc1ccc2c(c1)C[N+]1=C(CCC1)N2,"[-0.097829, 0.112965, -0.118416, -0.150429, 0.166996, 0.013561, -0.16364, -0.045949, -0.045469, 0.402183, -0.235888, -0.122919, -0.030713, -0.339178, 0.142665, 0.138006, 0.140659, 0.106076, 0.106301, 0.139868, 0.138774, 0.103007, 0.103781, 0.096814, 0.096297, 0.342477]"
CCOC(=O)Cc1nnc2c(NC(C)C)nc3nonc3n12,"[-0.375689, 0.131727, -0.297953, 0.640105, -0.527675, -0.364328, 0.312581, -0.280841, -0.241825, 0.137491, 0.346975, -0.341107, 0.261039, -0.393411, -0.393995, -0.45842, 0.241514, -0.268616, 0.076013, -0.232806, 0.172082, -0.064449, 0.123732, 0.114259, 0.119898, 0.071692, 0.069886, 0.174192, 0.166151, 0.303876, 0.063092, 0.117325, 0.117573, 0.122834, 0.116344, 0.118879, 0.121856]"
CCc1nnc(CC)n1-n1ccc2c(c(C)nc3nc(C)nn23)c1=O,"[-0.307423, -0.148461, 0.258497, -0.304049, -0.301498, 0.258928, -0.149284, -0.309161, -0.078758, -0.01365, 0.054167, -0.258443, 0.235804, -0.257393, 0.379321, -0.411443, -0.44515, 0.435208, -0.540392, 0.434189, -0.411991, -0.387155, 0.05359, 0.463281, -0.48806, 0.10908, 0.112542, 0.109464, 0.106423, 0.099703, 0.101039, 0.10639, 0.109549, 0.112451, 0.110095, 0.144277, 0.151824, 0.145204, 0.134727, 0.145983, 0.15031, 0.145492, 0.144775]"
Cc1nn(C)c(C)c1CC(=O)Nc1cccc(C#Cc2cccs2)c1,"[-0.374801, 0.189762, -0.422182, 0.160807, -0.236724, 0.109354, -0.373501, -0.140613, -0.251185, 0.594977, -0.593455, -0.472919, 0.229135, -0.172733, -0.080665, -0.135966, 0.141211, -0.103896, -0.114404, 0.056964, -0.153228, -0.11713, -0.181596, 0.090266, -0.195358, 0.122005, 0.125657, 0.125192, 0.102854, 0.124852, 0.11103, 0.130241, 0.109235, 0.130325, 0.115611, 0.121777, 0.325616, 0.123047, 0.111102, 0.118404, 0.134588, 0.131044, 0.154841, 0.130459]"
C=C=C(CO)[S@](=O)c1cccc(C(F)(F)F)c1,"[-0.337647, 0.078763, -0.133302, 0.12436, -0.551716, 0.52961, -0.584198, -0.028565, -0.071311, -0.073995, -0.071115, -0.116252, 0.753544, -0.248658, -0.246031, -0.255622, -0.108719, 0.172725, 0.170434, 0.072695, 0.062739, 0.380217, 0.122283, 0.12183, 0.119825, 0.118104]"
CC(=O)NC(c1c(C)[nH][nH]c1=O)C(Cl)(Cl)Cl,"[-0.47814, 0.640189, -0.569094, -0.446954, 0.098115, -0.279444, 0.269713, -0.401816, -0.255396, -0.311191, 0.491526, -0.565646, 0.262166, -0.099292, -0.123754, -0.115202, 0.155104, 0.139895, 0.157664, 0.275722, 0.117264, 0.149179, 0.130867, 0.147005, 0.306003, 0.30552]"
CC(C)(C)OC(=O)N1CC2CC1CC2(O)C(F)(F)F,"[-0.437421, 0.452452, -0.432703, -0.419794, -0.35662, 0.680199, -0.594981, -0.286639, -0.040604, -0.084464, -0.215551, 0.135617, -0.255205, 0.152146, -0.539192, 0.67825, -0.238716, -0.240042, -0.25035, 0.122361, 0.128188, 0.123931, 0.124062, 0.127611, 0.121201, 0.120166, 0.120587, 0.120365, 0.080354, 0.081282, 0.09911, 0.106824, 0.107833, 0.077984, 0.111118, 0.124925, 0.395713]"
Clc1ccc(C(=O)C(n2c3c(n(C)c2=O)cccc3)=C)cc1,"[-0.136584, 0.159188, -0.151932, -0.08637, -0.037851, 0.38659, -0.434002, 0.102733, -0.233143, 0.09246, 0.098033, -0.133151, -0.195873, 0.550888, -0.559545, -0.17677, -0.103899, -0.10449, -0.167965, -0.276043, -0.080279, -0.149923, 0.134049, 0.118354, 0.103304, 0.127859, 0.11441, 0.123321, 0.106687, 0.103836, 0.124062, 0.16812, 0.16323, 0.119598, 0.131099]"
CN1CCN(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1,"[-0.232967, -0.185047, -0.044119, -0.085789, -0.058666, -0.367622, 0.524388, -0.55291, -0.252884, -0.067327, 0.110277, -0.103903, -0.077026, -0.119177, 0.059687, 0.58428, -0.395112, -0.393096, -0.1622, -0.070234, -0.0562, 0.098181, 0.100428, 0.0743, 0.053737, 0.066113, 0.089415, 0.096448, 0.295335, 0.129863, 0.124522, 0.118603, 0.121547, 0.132393, 0.139731, 0.075962, 0.074432, 0.092302, 0.062338]"
O=C1NC(c2c(F)cccc2Cl)Nc2ccccc21,"[-0.575909, 0.542308, -0.4743, 0.308825, -0.19205, 0.278448, -0.151554, -0.239221, -0.036736, -0.187119, 0.140261, -0.074944, -0.431016, 0.237898, -0.230205, -0.053118, -0.158424, -0.065099, -0.175254, 0.331102, 0.048444, 0.144848, 0.118593, 0.132331, 0.309575, 0.124232, 0.105914, 0.107419, 0.114752]"
Cc1ccc2c(c1)c(N1CCCC1=O)c(C(=O)NC1CCCC1)n2C,"[-0.371326, 0.133745, -0.157595, -0.189216, 0.103801, -0.056937, -0.177939, 0.056176, -0.159918, -0.022142, -0.127267, -0.265953, 0.523868, -0.538792, -0.106951, 0.521016, -0.557844, -0.44996, 0.191522, -0.179624, -0.115654, -0.120914, -0.185019, -0.026929, -0.215466, 0.117222, 0.111481, 0.113647, 0.105915, 0.112153, 0.113797, 0.077845, 0.07225, 0.086008, 0.080038, 0.117474, 0.118486, 0.294491, 0.061824, 0.07749, 0.076539, 0.063214, 0.066151, 0.068989, 0.067644, 0.076975, 0.080276, 0.117324, 0.108621, 0.109465]"
s1c(N2C(=O)C(O)=C(C(=O)C)C2c2c(F)cccc2)ncc1,"[0.054286, 0.262901, -0.23913, 0.437473, -0.472226, 0.205059, -0.397988, -0.224789, 0.533169, -0.483657, -0.465512, 0.093225, -0.095393, 0.27356, -0.141917, -0.218744, -0.056844, -0.112569, -0.11082, -0.35557, 0.046329, -0.216863, 0.41239, 0.145826, 0.138745, 0.143751, 0.088099, 0.142259, 0.110775, 0.111058, 0.107989, 0.11991, 0.165219]"
Cc1cc(C)c(-n2c(C)nc(C)c2CC(=O)O)c(C)c1,"[-0.371983, 0.174265, -0.237896, 0.103978, -0.368426, 0.019502, -0.095807, 0.332914, -0.415442, -0.529179, 0.166114, -0.368373, 0.024255, -0.3134, 0.711912, -0.55712, -0.555889, 0.118221, -0.378146, -0.238427, 0.118865, 0.119362, 0.117427, 0.112879, 0.122965, 0.121042, 0.124052, 0.130808, 0.130907, 0.148101, 0.115523, 0.129149, 0.115086, 0.133063, 0.136641, 0.421207, 0.120774, 0.129053, 0.118249, 0.113776]"
COCC(C)NC(=O)C1(N(C)C)CCc2ccccc21,"[-0.1376, -0.250833, 0.001253, 0.189371, -0.387861, -0.433922, 0.505749, -0.556027, 0.062448, -0.150688, -0.238684, -0.224737, -0.186872, -0.161932, 0.082468, -0.152212, -0.096507, -0.113422, -0.131949, -0.023584, 0.079684, 0.077932, 0.101043, 0.053848, 0.058426, 0.072865, 0.116783, 0.110558, 0.121194, 0.270333, 0.106023, 0.076496, 0.107496, 0.104348, 0.075053, 0.099655, 0.092151, 0.095251, 0.088526, 0.085777, 0.108191, 0.099892, 0.105237, 0.098778]"
S(=O)(=O)(N1C(c2c(OC)cccc2)SCC1)C,"[1.233528, -0.570845, -0.595613, -0.358355, 0.107773, -0.071959, 0.221407, -0.198412, -0.130064, -0.238737, -0.078993, -0.130308, -0.114453, -0.151355, -0.146103, 0.010637, -0.525237, 0.078139, 0.097264, 0.109822, 0.097614, 0.118482, 0.105255, 0.104145, 0.098715, 0.103245, 0.116351, 0.084768, 0.067879, 0.184742, 0.187631, 0.183039]"
COc1ccc(-c2nc3c(s2)C(NS(C)(=O)=O)CCC3)cc1,"[-0.132037, -0.211714, 0.269619, -0.209959, -0.096747, 0.001372, 0.160023, -0.410087, 0.185663, -0.139469, 0.013596, 0.181071, -0.592395, 1.275204, -0.531572, -0.618957, -0.604947, -0.179309, -0.115793, -0.174562, -0.077806, -0.235782, 0.098243, 0.110419, 0.097741, 0.130749, 0.107749, 0.070956, 0.315834, 0.19038, 0.184943, 0.188409, 0.085507, 0.08944, 0.078135, 0.076283, 0.090057, 0.096871, 0.112249, 0.120625]"
S1SC(CNC(=O)Nc2c(O)cccc2)=CC=C1CO,"[-0.060363, -0.048079, 0.022261, 0.002543, -0.462824, 0.671566, -0.580069, -0.451969, 0.134108, 0.225159, -0.497773, -0.252191, -0.097508, -0.127516, -0.170494, -0.153234, -0.156488, 0.007367, 0.085607, -0.527372, 0.086131, 0.107449, 0.305005, 0.304153, 0.403893, 0.127299, 0.104175, 0.10639, 0.127176, 0.118295, 0.119089, 0.089971, 0.065937, 0.372307]"
CCC(O)c1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2,"[-0.319772, -0.159952, 0.229435, -0.560692, 0.027382, -0.257118, 0.122115, -0.102369, 0.441363, -0.58835, -0.036199, -0.351566, -0.057978, 0.010696, -0.130688, 0.032659, -0.141973, -0.092757, -0.075745, -0.163517, 0.195731, -0.374655, 0.158874, 0.10265, 0.099534, 0.102795, 0.081439, 0.086292, 0.057969, 0.369504, 0.12991, 0.127699, 0.105202, 0.119685, 0.114395, 0.114795, 0.131338, 0.11447, 0.109367, 0.107516, 0.120514]"
COc1ccc(C(CN)(OC)OC)cc1C(C)(C)C,"[-0.135988, -0.178137, 0.215111, -0.241549, -0.102751, -0.066479, 0.3562, -0.042428, -0.672099, -0.304589, -0.120722, -0.30187, -0.118076, -0.155553, -0.046913, 0.254479, -0.387507, -0.38653, -0.388055, 0.096298, 0.107766, 0.09613, 0.115098, 0.110984, 0.076963, 0.076672, 0.279521, 0.286516, 0.080962, 0.096547, 0.082057, 0.079998, 0.094729, 0.084172, 0.10253, 0.104155, 0.105416, 0.104464, 0.11284, 0.107146, 0.109711, 0.103143, 0.105008, 0.104628]"
S(C1=NC(CCC#N)(C)C(=O)N1c1ccccc1)CCC#N,"[-0.049503, 0.286312, -0.484902, 0.197271, -0.166206, -0.162019, 0.339225, -0.48784, -0.389368, 0.468132, -0.473916, -0.22426, 0.184645, -0.171719, -0.073957, -0.099673, -0.078518, -0.166113, -0.126982, -0.149988, 0.338463, -0.467624, 0.107292, 0.102002, 0.130906, 0.129435, 0.127278, 0.133336, 0.134247, 0.118144, 0.108277, 0.109639, 0.112406, 0.129948, 0.118115, 0.119898, 0.138705, 0.138914]"
C[C@]12CNC[C@](C)(CN(Cc3cccc(Br)c3)C1)C2,"[-0.384217, 0.162697, -0.033058, -0.427368, -0.034258, 0.162775, -0.383984, -0.083953, -0.178641, -0.074649, 0.109712, -0.161105, -0.06935, -0.157422, 0.121022, -0.147078, -0.186891, -0.086304, -0.219787, 0.107392, 0.106054, 0.108963, 0.028307, 0.06721, 0.243329, 0.054466, 0.04077, 0.106731, 0.105346, 0.108839, 0.072481, 0.039305, 0.057919, 0.084394, 0.109618, 0.107714, 0.121409, 0.121792, 0.06308, 0.048223, 0.082778, 0.085735]"
COc1c(Cl)cc(Cl)cc1C1CCCC(N)C1,"[-0.127899, -0.23285, 0.121235, 0.073747, -0.094423, -0.228276, 0.167054, -0.13097, -0.210547, 0.025817, 0.003174, -0.155956, -0.124473, -0.176086, 0.216038, -0.736643, -0.22776, 0.086491, 0.092037, 0.108235, 0.146626, 0.125197, 0.063569, 0.077322, 0.070982, 0.0706, 0.071586, 0.071977, 0.0788, 0.040107, 0.282704, 0.289002, 0.080853, 0.082729]"
CC(C(=O)NC(C)(C)C)N1CCC(C(=O)NCc2ccco2)CC1,"[-0.376248, 0.057791, 0.532988, -0.638553, -0.451332, 0.399191, -0.422096, -0.416634, -0.411903, -0.209714, -0.022426, -0.160057, -0.08376, 0.544251, -0.58643, -0.425968, -0.046433, 0.189695, -0.254541, -0.195368, 0.010884, -0.167308, -0.170371, -0.029336, 0.115782, 0.129608, 0.115482, 0.048868, 0.297583, 0.112761, 0.114469, 0.112409, 0.116579, 0.123899, 0.116398, 0.119368, 0.111459, 0.114706, 0.053114, 0.057951, 0.09122, 0.086428, 0.073334, 0.308934, 0.100133, 0.100939, 0.152346, 0.141645, 0.119856, 0.080629, 0.075392, 0.063658, 0.078729]"
CC1(c2cccc(Br)c2O)CCCN1,"[-0.399459, 0.282344, -0.062554, -0.119946, -0.115291, -0.130076, -0.029973, -0.109319, 0.232222, -0.449418, -0.194789, -0.151124, 0.017553, -0.4789, 0.112507, 0.118744, 0.116169, 0.105918, 0.109379, 0.122496, 0.37387, 0.077753, 0.084675, 0.067711, 0.069681, 0.066686, 0.047739, 0.235402]"
O=C1c2c(cc(O)cc2O)OC(C2=CC(=O)C(OC)=CC2=O)C1,"[-0.483358, 0.488658, -0.32777, 0.311568, -0.398284, 0.405399, -0.489292, -0.465176, 0.390464, -0.463323, -0.250757, 0.195527, -0.017799, -0.211644, 0.395096, -0.402701, 0.194691, -0.149885, -0.136809, -0.373967, 0.44319, -0.439921, -0.328671, 0.163571, 0.414583, 0.152991, 0.410373, 0.070885, 0.14475, 0.110368, 0.109971, 0.120465, 0.149332, 0.134977, 0.1325]"
Cc1nc2sc(CCC3CCCCC3)nn2c1C(=O)O,"[-0.383439, 0.276308, -0.469448, 0.199599, 0.025157, 0.185601, -0.177613, -0.146374, 0.032439, -0.153769, -0.122525, -0.124792, -0.116611, -0.154231, -0.239458, 0.124284, -0.176467, 0.63411, -0.568952, -0.539166, 0.130765, 0.131065, 0.134518, 0.116692, 0.109818, 0.076616, 0.082824, 0.046033, 0.06661, 0.071047, 0.062, 0.060183, 0.062859, 0.063492, 0.066592, 0.064669, 0.052675, 0.070046, 0.426841]"
S1C(COc2c(OC)cccc2)N(C(=O)C)CC1,"[-0.174372, 0.068759, -0.012604, -0.22306, 0.150893, 0.13879, -0.181686, -0.123502, -0.221118, -0.108226, -0.110928, -0.197882, -0.199283, 0.582287, -0.576551, -0.475216, -0.009907, -0.149691, 0.074601, 0.085835, 0.072818, 0.097739, 0.096862, 0.105017, 0.120653, 0.105426, 0.103983, 0.127296, 0.151736, 0.135752, 0.152253, 0.103474, 0.072548, 0.113944, 0.103359]"
CC(C)(C)c1cc(OC2CC2)cc(NS(C)(=O)=O)n1,"[-0.377301, 0.205093, -0.376595, -0.375569, 0.26391, -0.370687, 0.335463, -0.242813, 0.163765, -0.26965, -0.266349, -0.386498, 0.426191, -0.570731, 1.28361, -0.538227, -0.584997, -0.59713, -0.462682, 0.110862, 0.105498, 0.110506, 0.114083, 0.105511, 0.111094, 0.102705, 0.10638, 0.105916, 0.125075, 0.073609, 0.132181, 0.12358, 0.133405, 0.119582, 0.143558, 0.335239, 0.198812, 0.192614, 0.190985]"
CC(C)(C)n1ncc(Br)c1C(F)(F)F,"[-0.4246, 0.336768, -0.417506, -0.409607, 0.12357, -0.233812, -0.071489, -0.002106, -0.058555, -0.160131, 0.765703, -0.242565, -0.238907, -0.247775, 0.134474, 0.128936, 0.122622, 0.131547, 0.126975, 0.121417, 0.115443, 0.125354, 0.129543, 0.1447]"
Cc1n[nH]c(C)c1C=C1CCn2c1nc1cc(Cl)ccc1c2=O,"[-0.373972, 0.205797, -0.357132, -0.166296, 0.199399, -0.390344, -0.148037, -0.085608, -0.014944, -0.174207, -0.001664, -0.165805, 0.325907, -0.47209, 0.255948, -0.234886, 0.182593, -0.129114, -0.173749, -0.052164, -0.15001, 0.492864, -0.552428, 0.131542, 0.123208, 0.126274, 0.311122, 0.133938, 0.126413, 0.134213, 0.106598, 0.10594, 0.097821, 0.092361, 0.091036, 0.145494, 0.13198, 0.122001]"
CCCc1c(C(=O)O)cnn1-c1nc(C)c(C)c(=O)[nH]1,"[-0.321478, -0.066531, -0.199064, 0.187211, -0.267703, 0.665503, -0.525234, -0.549222, 0.001543, -0.272679, 0.011852, 0.471608, -0.482891, 0.307057, -0.399688, -0.11227, -0.338489, 0.534892, -0.551177, -0.43494, 0.104351, 0.104138, 0.099501, 0.076172, 0.070074, 0.098503, 0.11335, 0.416907, 0.131841, 0.133801, 0.141418, 0.138272, 0.120923, 0.125886, 0.125197, 0.341366]"
Cn1cccc1C(c1cccs1)N1CCNCC1,"[-0.230743, 0.054681, -0.122706, -0.206372, -0.23229, 0.04655, 0.045301, -0.010346, -0.172266, -0.121546, -0.201629, 0.04135, -0.201471, -0.05738, -0.005199, -0.438182, -0.009894, -0.062152, 0.128187, 0.106593, 0.111601, 0.116943, 0.12558, 0.12648, 0.069274, 0.123984, 0.122767, 0.146859, 0.070239, 0.049514, 0.059687, 0.070544, 0.213471, 0.060106, 0.053444, 0.069628, 0.059393]"
C=CC[C@H](c1ccco1)N(C(C)=O)c1ccccc1,"[-0.348735, -0.013844, -0.183149, 0.065358, 0.163405, -0.226471, -0.20643, 0.021105, -0.15756, -0.256937, 0.585132, -0.468725, -0.581766, 0.173927, -0.165346, -0.087185, -0.101863, -0.080664, -0.160206, 0.12818, 0.136342, 0.085386, 0.089377, 0.099886, 0.097326, 0.144588, 0.140792, 0.113487, 0.143558, 0.147892, 0.145886, 0.121673, 0.106086, 0.10603, 0.104559, 0.118907]"
CCn1ncc(CN(C)S(=O)(=O)c2n[nH]cc2C(=O)O)c1C,"[-0.354434, 0.006874, 0.104564, -0.354969, -0.052193, -0.105559, -0.013766, -0.256653, -0.199951, 1.110617, -0.569084, -0.55894, -0.018482, -0.217885, -0.066135, 0.013766, -0.172259, 0.675056, -0.569591, -0.52589, 0.117997, -0.377563, 0.116729, 0.108657, 0.116835, 0.09259, 0.078055, 0.111987, 0.069172, 0.087252, 0.111191, 0.093914, 0.116317, 0.323174, 0.146812, 0.428383, 0.133045, 0.12606, 0.124306]"
COc1ccc(-n2nc(C#N)c(C)c(C#N)c2=O)cc1,"[-0.135892, -0.204925, 0.273029, -0.226006, -0.119054, 0.095963, 0.070579, -0.16414, 0.063274, 0.262236, -0.400472, 0.167834, -0.386966, -0.13437, 0.304421, -0.409296, 0.439745, -0.487713, -0.119508, -0.195008, 0.114358, 0.100635, 0.100157, 0.129468, 0.129744, 0.157542, 0.154877, 0.146576, 0.135904, 0.137006]"
CC1C(=O)C(C)C(c2ccco2)NC1c1ccco1,"[-0.341232, -0.091141, 0.455947, -0.472689, -0.087178, -0.350598, 0.074848, 0.177335, -0.246144, -0.202795, 0.014261, -0.168511, -0.448741, 0.082038, 0.178583, -0.239373, -0.20784, 0.015404, -0.170179, 0.116076, 0.105448, 0.110423, 0.087617, 0.100393, 0.115015, 0.1121, 0.109521, 0.059497, 0.151055, 0.141157, 0.113734, 0.250456, 0.051288, 0.149479, 0.141158, 0.113591]"
Cc1sc2nc3ccc4nnnn4n3c(=O)c2c1C,"[-0.357347, 0.037873, 0.028225, 0.171563, -0.421482, 0.322744, -0.137368, -0.114397, 0.229382, -0.303577, -0.068083, -0.1232, 0.174738, -0.070641, 0.482691, -0.477209, -0.204326, 0.08518, -0.350544, 0.134116, 0.132447, 0.132071, 0.158941, 0.16268, 0.128575, 0.117085, 0.129863]"
O=C(NC1CCN2C(=O)C3CC(O)CN3C(=O)C12)c1cccs1,"[-0.549151, 0.554079, -0.443903, 0.152431, -0.203493, -0.014021, -0.1961, 0.463594, -0.539778, 0.027123, -0.251534, 0.2582, -0.579201, -0.103209, -0.196246, 0.463646, -0.538787, -0.044383, -0.134245, -0.137329, -0.11782, -0.185407, 0.126524, 0.296025, 0.078693, 0.100018, 0.098121, 0.072881, 0.094233, 0.085743, 0.111201, 0.107843, 0.056263, 0.382383, 0.105858, 0.087051, 0.094089, 0.132788, 0.12959, 0.156232]"
Cl[C@@H]1[C@@H]2[C@H](CO)[C@@H]([C@@H](n3c4ncnc(N(C)C)c4nc3)C2)C1,"[-0.214664, 0.111508, -0.053831, -0.073033, 0.093686, -0.546009, -0.0613, 0.102264, -0.086173, 0.257508, -0.488558, 0.266058, -0.484575, 0.302629, -0.028839, -0.219007, -0.215027, -0.035245, -0.398782, 0.103748, -0.212874, -0.209039, 0.080576, 0.083823, 0.064338, 0.037027, 0.071247, 0.35061, 0.09065, 0.067947, 0.073786, 0.10574, 0.100836, 0.110559, 0.104661, 0.102589, 0.116227, 0.119716, 0.099082, 0.104075, 0.104047, 0.102018]"
Nc1ccc(F)c2c(Br)cnc(Cl)c12,"[-0.642105, 0.291915, -0.206696, -0.177208, 0.216331, -0.155047, -0.036586, 0.036495, -0.106024, 0.038767, -0.355361, 0.27904, -0.098832, -0.111722, 0.302807, 0.334117, 0.130575, 0.146368, 0.113164]"
O=C(O)c1ccc2c(c1)[nH]c(=O)n2C1(c2ccccc2)CC1,"[-0.567973, 0.642091, -0.552945, -0.087727, -0.096451, -0.175492, 0.118325, 0.155897, -0.183078, -0.428066, 0.621145, -0.571865, -0.220383, 0.204956, 0.024715, -0.128919, -0.093646, -0.100608, -0.095165, -0.139542, -0.273372, -0.261293, 0.421643, 0.119495, 0.127777, 0.135009, 0.346088, 0.111887, 0.105705, 0.101522, 0.10594, 0.103729, 0.13305, 0.130819, 0.133495, 0.133236]"
Cc1ccc(-n2nnnc2-c2nnnn2-c2ccc(C)cc2)cc1,"[-0.385719, 0.177387, -0.134925, -0.150813, 0.116226, 0.092015, -0.130494, -0.084525, -0.28137, 0.172598, 0.173041, -0.282239, -0.084019, -0.131665, 0.094316, 0.116932, -0.152747, -0.130208, 0.172849, -0.38303, -0.137548, -0.149069, -0.143185, -0.142901, 0.128239, 0.125703, 0.12859, 0.130456, 0.120632, 0.121225, 0.128623, 0.124688, 0.128494, 0.127198, 0.124822, 0.138807, 0.13468, 0.126936]"
O=C1Nc2c(cc(I)cc2C(F)(F)F)C1=O,"[-0.44248, 0.468623, -0.420949, 0.246779, -0.119201, -0.049519, 0.036339, -0.071834, -0.059135, -0.220632, 0.773196, -0.24968, -0.249305, -0.236736, 0.338478, -0.364794, 0.348562, 0.138277, 0.134012]"
CN1CCN(c2cc(=O)c3c(=O)n(C)c(=O)n(C)c3[nH]2)CC1,"[-0.226652, -0.178028, -0.053233, -0.043418, -0.220102, 0.338634, -0.408422, 0.474135, -0.532947, -0.370002, 0.52254, -0.505143, -0.195681, -0.205145, 0.575245, -0.564847, -0.154681, -0.215986, 0.359437, -0.370559, -0.042846, -0.049117, 0.101933, 0.076617, 0.100664, 0.04944, 0.08403, 0.084905, 0.071205, 0.154632, 0.120248, 0.11473, 0.124185, 0.147193, 0.117687, 0.116378, 0.305745, 0.09342, 0.068299, 0.051138, 0.08437]"
COc1cc(Cl)c(C2=CCCNCC2)cc1Cl,"[-0.131701, -0.19525, 0.213882, -0.287331, 0.126727, -0.122296, -0.003035, 0.041458, -0.155257, -0.141021, 0.019722, -0.456507, 0.033486, -0.175051, -0.174026, 0.042009, -0.115284, 0.10299, 0.103657, 0.115552, 0.137163, 0.093461, 0.081095, 0.080728, 0.056235, 0.062106, 0.239757, 0.054709, 0.0393, 0.091982, 0.087751, 0.132989]"
Cc1cc(C)nc(C(C#N)C(=O)c2c(Cl)c3ccccc3n2C)n1,"[-0.412716, 0.378904, -0.308718, 0.379288, -0.409794, -0.445063, 0.377653, -0.211758, 0.331318, -0.441044, 0.451167, -0.406207, -0.064117, -0.002238, -0.048938, -0.047461, -0.111366, -0.124014, -0.083471, -0.185112, 0.123798, 0.018035, -0.223582, -0.459689, 0.138767, 0.134404, 0.137614, 0.147313, 0.136366, 0.134943, 0.135527, 0.164152, 0.107416, 0.106854, 0.104137, 0.118133, 0.124409, 0.106249, 0.128838]"
CCOC(=O)C1CCCN(c2nc3ccsc3c(=O)s2)C1,"[-0.362432, 0.127538, -0.291084, 0.588979, -0.535405, -0.131172, -0.136889, -0.142394, -0.015342, -0.102304, 0.30746, -0.465203, 0.266864, -0.194256, -0.134915, 0.093407, -0.236724, 0.403834, -0.445808, -0.127238, -0.04194, 0.115344, 0.115768, 0.115371, 0.064639, 0.065337, 0.105374, 0.084564, 0.083804, 0.094932, 0.086271, 0.076269, 0.087612, 0.145706, 0.158547, 0.090138, 0.085348]"
N#Cc1nc(-c2ccccc2Br)ns1,"[-0.358645, 0.277666, 0.135939, -0.353906, 0.358916, -0.031464, -0.092508, -0.095026, -0.062108, -0.133886, 0.090463, -0.094518, -0.378166, 0.24934, 0.126382, 0.115596, 0.117804, 0.128119]"
CNS(=O)(=O)c1ccccc1CC(O)C(C)(C)C,"[-0.155925, -0.492565, 1.167338, -0.605276, -0.587113, -0.161901, -0.084434, -0.106373, -0.064236, -0.144276, 0.141593, -0.260497, 0.200149, -0.556641, 0.192687, -0.379302, -0.382153, -0.3812, 0.09041, 0.10277, 0.113622, 0.317946, 0.104153, 0.113815, 0.109142, 0.118115, 0.110696, 0.089709, 0.04694, 0.370252, 0.108426, 0.109017, 0.111007, 0.101366, 0.107297, 0.105865, 0.098011, 0.114374, 0.117192]"
S(=O)(=O)(N)c1ccc(N=NN(CC)CC)cc1,"[1.234532, -0.599625, -0.598761, -0.830605, -0.13533, -0.07114, -0.160102, 0.210569, -0.292973, -0.047689, 0.021004, -0.012222, -0.351826, -0.00797, -0.350668, -0.168384, -0.059616, 0.360222, 0.36092, 0.123305, 0.128466, 0.074899, 0.082299, 0.123952, 0.116095, 0.10906, 0.079778, 0.074577, 0.115991, 0.107919, 0.123572, 0.120132, 0.119618]"
Nc1nc2c(ncn2[C@H]2C=C[C@@H](OCP(=O)(O)O)OC2)c(=O)[nH]1,"[-0.68332, 0.622256, -0.588389, 0.282876, -0.116656, -0.415596, 0.113333, -0.081104, 0.090129, -0.132253, -0.193551, 0.359125, -0.295954, -0.244371, 1.386364, -0.818085, -0.707396, -0.703022, -0.325796, 0.014675, 0.535249, -0.600174, -0.470964, 0.367392, 0.365417, 0.119341, 0.094249, 0.12996, 0.135761, 0.052568, 0.126703, 0.135819, 0.46062, 0.462828, 0.065431, 0.096194, 0.36034]"
Cc1noc(NC(=O)c2cccc(C(F)(F)F)c2)c1Cl,"[-0.380226, 0.2303, -0.286903, -0.068237, 0.324547, -0.426322, 0.552604, -0.487779, -0.034942, -0.100046, -0.073736, -0.074146, -0.12126, 0.760467, -0.252174, -0.254429, -0.242512, -0.100164, -0.165811, -0.043115, 0.13892, 0.140133, 0.146997, 0.320876, 0.121945, 0.120873, 0.120927, 0.133215]"
Cc1onc(-c2c(Cl)cccc2Cl)c1C#N,"[-0.417947, 0.326701, -0.057072, -0.227961, 0.158122, -0.084161, 0.139003, -0.083554, -0.165294, -0.030238, -0.162426, 0.14712, -0.095082, -0.196593, 0.314958, -0.436225, 0.159259, 0.160937, 0.158577, 0.1391, 0.119036, 0.133741]"
O=C(COCCCC1CCCNC1)c1nccs1,"[-0.426378, 0.438029, -0.080359, -0.277011, 0.066936, -0.151716, -0.157418, 0.003986, -0.1533, -0.153738, 0.018508, -0.446248, -0.024364, 0.071908, -0.326438, 0.032447, -0.218636, 0.099092, 0.104382, 0.117489, 0.041038, 0.046987, 0.083396, 0.073127, 0.069681, 0.07342, 0.046608, 0.065625, 0.074515, 0.065516, 0.065055, 0.05674, 0.056367, 0.237972, 0.064451, 0.051329, 0.123338, 0.167667]"
CS(=O)(=O)n1c(N)nnc(Nc2ccc(C(=O)O)cc2)c1=N,"[-0.532837, 1.276577, -0.546104, -0.58479, -0.343878, 0.550928, -0.63528, -0.385331, -0.183063, 0.162724, -0.405955, 0.262087, -0.200168, -0.081482, -0.132905, 0.638648, -0.547378, -0.549423, -0.055725, -0.210715, 0.35009, -0.682697, 0.209401, 0.199098, 0.206236, 0.361346, 0.355447, 0.30414, 0.118458, 0.111693, 0.407464, 0.117447, 0.131075, 0.314871]"
O=C1C2=C([C@](O)(C)C1)C[C@H](C(=C)C)CC[C@@]2(O)C,"[-0.487551, 0.477926, -0.20702, 0.078945, 0.36389, -0.574457, -0.43856, -0.374416, -0.184966, -0.006141, 0.19037, -0.435621, -0.381474, -0.14408, -0.203784, 0.393077, -0.605821, -0.434488, 0.380667, 0.130805, 0.127218, 0.12352, 0.132044, 0.140642, 0.111384, 0.085378, 0.051912, 0.135568, 0.137678, 0.117088, 0.119063, 0.116311, 0.074115, 0.076616, 0.097715, 0.084365, 0.368, 0.1136, 0.126211, 0.124269]"
C=CCn1c(=O)n(CC=C)c(=O)n(CCn2cccn2)c1=O,"[-0.331882, -0.051864, -0.00745, -0.269682, 0.607411, -0.530296, -0.282435, -0.000461, -0.053059, -0.330802, 0.607724, -0.528991, -0.261455, -0.02831, -0.082954, 0.175002, -0.09026, -0.246157, -0.011723, -0.339859, 0.600544, -0.531789, 0.142568, 0.138786, 0.101332, 0.106967, 0.103999, 0.105239, 0.10422, 0.101488, 0.142767, 0.137918, 0.097764, 0.108371, 0.107143, 0.09805, 0.132101, 0.140582, 0.119453]"
O=C(N1CCCO1)C12CCOC1CCN(c1ncc(F)cn1)C2,"[-0.514866, 0.435323, -0.060783, -0.048387, -0.17333, 0.04305, -0.200815, -0.02453, -0.211182, 0.070055, -0.325794, 0.171627, -0.21584, -0.017238, -0.164775, 0.445828, -0.411162, 0.028335, 0.152626, -0.149537, 0.02421, -0.404028, -0.06605, 0.076798, 0.101116, 0.094059, 0.091935, 0.060127, 0.078552, 0.086409, 0.098768, 0.043651, 0.060918, 0.051507, 0.100684, 0.092637, 0.081867, 0.079843, 0.118689, 0.120835, 0.09521, 0.083657]"
Cc1[nH][nH]c(=O)c1Sc1ccc(Cl)cc1N,"[-0.397686, 0.285064, -0.252094, -0.32186, 0.499418, -0.569132, -0.264724, -0.061567, -0.082104, -0.070593, -0.224719, 0.187383, -0.14765, -0.304388, 0.303281, -0.641434, 0.132195, 0.141844, 0.144339, 0.307436, 0.307061, 0.117282, 0.131578, 0.141582, 0.305747, 0.333739]"
Clc1cncc(OC(=O)c2n[nH]c([N+]([O-])=O)c2)c1,"[-0.107409, 0.124145, 0.010136, -0.276898, -0.021768, 0.242896, -0.2683, 0.576364, -0.469457, 0.02047, -0.165045, -0.103471, 0.123906, 0.563908, -0.38218, -0.354904, -0.206216, -0.217854, 0.108532, 0.11869, 0.339064, 0.179601, 0.165789]"
CCN(CC)c1cc(Br)nc(C(F)(F)F)n1,"[-0.357397, 0.022072, -0.121155, 0.019967, -0.356415, 0.384084, -0.33409, 0.315379, -0.09956, -0.428389, 0.235445, 0.710341, -0.235797, -0.235214, -0.236813, -0.422013, 0.118278, 0.107091, 0.114661, 0.07337, 0.076942, 0.073228, 0.082538, 0.112258, 0.119228, 0.111096, 0.150866]"
CCOCc1cn(CC(=O)c2ccccc2)c(C)nc1=N,"[-0.362505, 0.111643, -0.289199, 0.048807, -0.093462, -0.027513, -0.08258, -0.164212, 0.438428, -0.433552, -0.042696, -0.115623, -0.088158, -0.078555, -0.093439, -0.099935, 0.430416, -0.440144, -0.524849, 0.444501, -0.742796, 0.110505, 0.110323, 0.109692, 0.046076, 0.043195, 0.061611, 0.062711, 0.117733, 0.11661, 0.125558, 0.114114, 0.107731, 0.109956, 0.113418, 0.117779, 0.146765, 0.150207, 0.140116, 0.301323]"
O=C1C(=O)C(c2ccccc2)C(=O)C1c1ccccc1,"[-0.369083, 0.375334, 0.373466, -0.368203, -0.263528, 0.10405, -0.152986, -0.083762, -0.105465, -0.083928, -0.147159, 0.470462, -0.423446, -0.264854, 0.107098, -0.15784, -0.086319, -0.102479, -0.087953, -0.147339, 0.157533, 0.109304, 0.106197, 0.107594, 0.108953, 0.114298, 0.157217, 0.113309, 0.108122, 0.106942, 0.109827, 0.114639]"
N#CCn1ncn(-c2ccc(OC(F)(F)F)cc2)c1=O,"[-0.429762, 0.306065, -0.066052, -0.046005, -0.312943, 0.128469, -0.172888, 0.191783, -0.146798, -0.170738, 0.25856, -0.405245, 0.964286, -0.263108, -0.263442, -0.250391, -0.171978, -0.161336, 0.533804, -0.523568, 0.146961, 0.152079, 0.140912, 0.138554, 0.146931, 0.145769, 0.130083]"
CNC(=O)COC(=O)C1(Sc2ccccc2)CCCC1,"[-0.153383, -0.366531, 0.519597, -0.547683, -0.073783, -0.260717, 0.573377, -0.51171, 0.028493, -0.193695, 0.0875, -0.12017, -0.093188, -0.088375, -0.092687, -0.117276, -0.169952, -0.108769, -0.113381, -0.167362, 0.092572, 0.115764, 0.093649, 0.293444, 0.116191, 0.104494, 0.110228, 0.108926, 0.105024, 0.108577, 0.110667, 0.092929, 0.083084, 0.059445, 0.06887, 0.069687, 0.058501, 0.092733, 0.084912]"
CN(C(=O)CC#N)c1cc(C(F)(F)F)ccc1Cl,"[-0.222451, -0.191317, 0.526459, -0.516237, -0.290278, 0.362013, -0.460975, 0.130081, -0.133578, -0.124345, 0.759233, -0.254601, -0.250599, -0.245317, -0.064325, -0.133871, 0.092653, -0.076916, 0.133906, 0.100585, 0.11421, 0.17109, 0.164099, 0.140141, 0.129325, 0.141015]"
O(c1cc2c(n3[n+](C)c4c(c3/c2=C\C#N)cccc4)cc1)C,"[-0.185963, 0.276072, -0.191673, 0.004764, 0.064781, 0.085993, 0.143383, -0.254389, 0.103735, -0.026925, 0.062366, 0.058945, -0.112909, 0.31331, -0.389901, -0.085601, -0.083652, -0.037639, -0.171351, -0.118003, -0.207729, -0.13647, 0.152709, 0.144149, 0.161996, 0.146906, 0.166702, 0.116982, 0.128423, 0.125617, 0.134774, 0.134887, 0.138791, 0.107246, 0.107904, 0.12177]"
ClC1=C(Nc2ccc(C)cc2)C(=O)c2c(sc(CO)c2)C1=O,"[-0.072475, -0.116125, 0.098574, -0.322314, 0.195119, -0.167367, -0.147041, 0.157778, -0.377335, -0.147482, -0.175116, 0.398973, -0.419945, -0.065087, -0.105432, 0.126134, 0.016015, 0.090689, -0.526536, -0.163284, 0.383645, -0.459308, 0.309984, 0.122651, 0.113339, 0.120632, 0.11863, 0.119558, 0.110963, 0.125271, 0.067409, 0.069407, 0.380203, 0.139872]"
Cc1ccc2c(N)c(C(=O)c3cccs3)sc2n1,"[-0.413286, 0.348025, -0.221045, -0.042867, -0.094191, 0.294913, -0.589962, -0.263707, 0.421809, -0.491799, -0.089848, -0.142878, -0.112505, -0.188215, 0.096031, -0.008334, 0.176611, -0.40198, 0.13356, 0.133021, 0.131855, 0.130448, 0.115275, 0.333351, 0.332602, 0.134308, 0.12507, 0.153737]"
N#CC(C(=O)c1cnn(-c2ccccc2F)c1)c1nc2ccccc2o1,"[-0.419487, 0.317479, -0.204897, 0.452599, -0.429468, -0.172244, 0.008981, -0.288385, 0.16952, 0.013571, -0.136812, -0.104431, -0.054935, -0.213321, 0.244722, -0.138883, -0.030786, 0.396161, -0.438088, 0.13404, -0.142575, -0.112021, -0.086477, -0.187997, 0.182075, -0.220446, 0.170182, 0.131099, 0.134627, 0.118386, 0.117254, 0.15042, 0.15023, 0.130045, 0.111449, 0.109956, 0.138456]"
COc1ccccc1C(NC(=O)C(C)NS(C)(=O)=O)C(C)(C)C,"[-0.135858, -0.18949, 0.214621, -0.238817, -0.076303, -0.1396, -0.115032, -0.051976, 0.084293, -0.434544, 0.52335, -0.544163, 0.104407, -0.388467, -0.579913, 1.284108, -0.530413, -0.600208, -0.610615, 0.22096, -0.388937, -0.384859, -0.383698, 0.098703, 0.095277, 0.109636, 0.118433, 0.10275, 0.103237, 0.098656, 0.070819, 0.28397, 0.075861, 0.123192, 0.12042, 0.122652, 0.31026, 0.184863, 0.182334, 0.183603, 0.105756, 0.118909, 0.105409, 0.107916, 0.109601, 0.105387, 0.112072, 0.110125, 0.101313]"
NC(=O)C1CCN(c2cccc(Br)c2)C1=O,"[-0.710841, 0.630028, -0.581475, -0.225486, -0.149932, -0.017614, -0.152561, 0.213991, -0.208896, -0.053221, -0.167936, 0.135438, -0.133868, -0.240537, 0.500451, -0.513083, 0.358804, 0.333166, 0.134925, 0.098499, 0.096453, 0.082252, 0.07597, 0.11711, 0.114985, 0.124117, 0.139262]"
O=C1Oc2c3c(n(C)c(=O)c2C(c2c(OCC)cccc2)C1)cccc3,"[-0.524878, 0.658333, -0.261154, 0.23279, -0.093156, 0.166436, -0.087981, -0.220424, 0.46876, -0.578702, -0.219173, 0.037104, -0.052794, 0.220613, -0.24458, 0.114152, -0.378261, -0.238978, -0.081996, -0.138301, -0.12727, -0.332742, -0.200324, -0.062075, -0.126048, -0.096713, 0.117752, 0.118125, 0.128685, 0.088434, 0.073806, 0.063097, 0.110582, 0.125158, 0.118727, 0.126049, 0.111617, 0.106445, 0.100901, 0.143029, 0.160932, 0.123834, 0.118014, 0.116895, 0.115282]"
O=C1NC(C2=Cc3ccccc3OC2)Nc2ccccc21,"[-0.592105, 0.547436, -0.472838, 0.285683, -0.04421, -0.151222, -0.025448, -0.115664, -0.143067, -0.067567, -0.229305, 0.233396, -0.237325, 0.043221, -0.4302, 0.24539, -0.223064, -0.052256, -0.154246, -0.066254, -0.173118, 0.321718, 0.027148, 0.125997, 0.110558, 0.104992, 0.105215, 0.132046, 0.069145, 0.083811, 0.29509, 0.122398, 0.103633, 0.107468, 0.113544]"
CS(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2ccccc2)cc1,"[-0.534734, 1.197069, -0.595636, -0.596337, -0.296892, -0.05195, 0.112546, -0.501455, 0.116353, -0.05841, -0.130174, 0.089484, -0.13858, -0.132832, 0.050563, 0.062678, -0.146889, -0.09537, -0.108339, -0.098315, -0.143491, -0.130759, -0.141596, 0.192801, 0.179606, 0.179272, 0.068629, 0.071736, 0.07431, 0.254967, 0.074007, 0.068782, 0.073468, 0.086433, 0.106263, 0.105355, 0.10596, 0.103077, 0.102989, 0.105692, 0.108086, 0.103974, 0.107659]"
O=c1oc(C)cc2nc3c(cc12)CC[C@H](C(=C)C)C3,"[-0.531493, 0.581476, -0.262019, 0.365971, -0.426762, -0.37287, 0.283547, -0.417456, 0.257512, 0.010758, -0.071947, -0.179073, -0.154443, -0.157364, -0.008994, 0.183767, -0.439523, -0.377218, -0.235548, 0.142126, 0.144405, 0.143928, 0.154067, 0.12182, 0.089331, 0.091611, 0.081338, 0.082552, 0.065227, 0.134173, 0.13543, 0.11318, 0.122589, 0.118432, 0.10669, 0.104779]"
C#CCN(Cc1noc(-c2ccoc2)n1)S(=O)(=O)c1ccccc1,"[-0.347673, 0.003433, 0.017681, -0.307163, -0.081305, 0.320355, -0.255966, -0.095793, 0.38968, -0.095657, -0.206952, 0.02507, -0.108167, 0.04212, -0.493958, 1.105353, -0.550552, -0.55693, -0.106691, -0.083482, -0.083397, -0.071021, -0.088158, -0.084211, 0.245831, 0.102366, 0.117825, 0.123259, 0.113581, 0.157985, 0.133885, 0.132938, 0.123524, 0.113202, 0.110773, 0.116474, 0.121742]"
Cc1cccc(CCn2ccc3c2CCCC3O)c1,"[-0.37318, 0.166143, -0.176285, -0.08995, -0.176539, 0.114803, -0.196434, -0.016285, -0.019365, -0.129182, -0.248375, -0.100549, 0.071682, -0.167618, -0.10569, -0.21039, 0.247661, -0.582339, -0.226853, 0.115845, 0.116497, 0.117802, 0.107344, 0.101315, 0.107998, 0.093595, 0.092382, 0.074565, 0.089159, 0.117001, 0.12736, 0.076563, 0.081922, 0.071861, 0.073161, 0.077284, 0.084059, 0.015391, 0.372556, 0.105088]"
CC1=CC2Cc3[nH]c(=O)ccc3C3(C1)C2CCCN3C,"[-0.374762, 0.149651, -0.230609, 0.036532, -0.230769, 0.228619, -0.370152, 0.551411, -0.636091, -0.293274, -0.045009, -0.121966, 0.17898, -0.23699, -0.062082, -0.145973, -0.144869, -0.018471, -0.225734, -0.228751, 0.114417, 0.112385, 0.113163, 0.100227, 0.063324, 0.100981, 0.100386, 0.325854, 0.141239, 0.116687, 0.096303, 0.087035, 0.063008, 0.072784, 0.075049, 0.076994, 0.075699, 0.037647, 0.068056, 0.079326, 0.102042, 0.097704]"
O=C1O[C@H]2[C@]3(C)C(=O)C[C@@H]4O[C@@H](C)O[C@]34[C@@H](C)CC[C@H]2C1=C,"[-0.518587, 0.563633, -0.293455, 0.140537, -0.049072, -0.356918, 0.46721, -0.447904, -0.342967, 0.146001, -0.351679, 0.425617, -0.444206, -0.363621, 0.166438, 0.007119, -0.369097, -0.147844, -0.138477, -0.070995, -0.033512, -0.274717, 0.055275, 0.12637, 0.125337, 0.128137, 0.141089, 0.142212, 0.069582, 0.01606, 0.13271, 0.131688, 0.130848, 0.067125, 0.111497, 0.107686, 0.105675, 0.069509, 0.079003, 0.073315, 0.083663, 0.089915, 0.148335, 0.151465]"
[S@@+](O)(C[C@H]1O[C@@H](n2c(=O)[nH]c(=O)c(C)c2)C[C@@H]1O)CC,"[0.727459, -0.520803, -0.364322, 0.171631, -0.319643, 0.317878, -0.219069, 0.6458, -0.5639, -0.479864, 0.542207, -0.518929, -0.068266, -0.345176, 0.005697, -0.285696, 0.184581, -0.553624, -0.213893, -0.320619, 0.39678, 0.176024, 0.174283, 0.054934, 0.068223, 0.351849, 0.125757, 0.125937, 0.127863, 0.133479, 0.133499, 0.131162, 0.06419, 0.422521, 0.141774, 0.152883, 0.122335, 0.129094, 0.145962]"
CCC(C)(C)NC(=O)C(C)S(=O)(=O)c1nncn1C1CC1,"[-0.316938, -0.154408, 0.365314, -0.415954, -0.416994, -0.470249, 0.554231, -0.514784, -0.215406, -0.343314, 1.033643, -0.542226, -0.559684, 0.025414, -0.231134, -0.242508, 0.082575, 0.009925, 0.073953, -0.25354, -0.234067, 0.101905, 0.101885, 0.104602, 0.080243, 0.080434, 0.113739, 0.122999, 0.116287, 0.114269, 0.11656, 0.124126, 0.283877, 0.149821, 0.138114, 0.126502, 0.11617, 0.149397, 0.103379, 0.127563, 0.133562, 0.127779, 0.132937]"
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1(C)C,"[-0.365637, 0.124088, -0.283359, 0.606443, -0.544657, -0.243588, 0.267202, -0.397354, -0.428882, 0.371949, -0.430508, -0.267073, 0.601111, -0.527493, -0.293364, 0.120633, -0.363639, 0.238578, -0.40063, -0.397026, 0.116883, 0.116104, 0.116489, 0.062403, 0.068298, 0.128345, 0.128088, 0.12844, 0.138941, 0.133814, 0.147234, 0.128067, 0.069228, 0.067142, 0.116921, 0.116734, 0.116472, 0.120996, 0.118059, 0.120965, 0.120339, 0.115715, 0.117533]"
Clc1c(C(S(=O)(=O)c2[n+]([O-])cccc2)C)cc(C)cc1,"[-0.096342, 0.098443, 0.031093, -0.103886, 1.027685, -0.547867, -0.568924, -0.0816, 0.363383, -0.493768, -0.05945, -0.0876, -0.085285, -0.095283, -0.35016, -0.195189, 0.159554, -0.377233, -0.138522, -0.150119, 0.1149, 0.139131, 0.133263, 0.127422, 0.1457, 0.130813, 0.114116, 0.125816, 0.117768, 0.119016, 0.12086, 0.12025, 0.117733, 0.124281]"
O=C1C2(O)c3c(cccc3)N(C)C1(C)C1C2C=CCC1,"[-0.404054, 0.337721, 0.188039, -0.531478, -0.081255, 0.141581, -0.201105, -0.083368, -0.135688, -0.105118, -0.179991, -0.208611, 0.126474, -0.390109, -0.068584, -0.055233, -0.14179, -0.114779, -0.111842, -0.134673, 0.379162, 0.11219, 0.104446, 0.102273, 0.105425, 0.091286, 0.114602, 0.106298, 0.124395, 0.119636, 0.131738, 0.06726, 0.085962, 0.105333, 0.093488, 0.079339, 0.083272, 0.074048, 0.073708]"
COCCN1CCCC2C1CC(C)(C)NC2(C)C,"[-0.127702, -0.268825, 0.046317, -0.076699, -0.230205, -0.025166, -0.141954, -0.140261, -0.090085, 0.104924, -0.252642, 0.34486, -0.406236, -0.415271, -0.511088, 0.319648, -0.40432, -0.425622, 0.077223, 0.075208, 0.09856, 0.058507, 0.047536, 0.07248, 0.050954, 0.040966, 0.062876, 0.075799, 0.07049, 0.070814, 0.071515, 0.063305, 0.0381, 0.088352, 0.086726, 0.105236, 0.108314, 0.109161, 0.105379, 0.109804, 0.110753, 0.246599, 0.110407, 0.104692, 0.110648, 0.10507, 0.111963, 0.112892]"
O=C(NN=CNC(=O)c1nccnc1)c1ccncc1,"[-0.511089, 0.51437, -0.288966, -0.215141, 0.194361, -0.377851, 0.500663, -0.531573, 0.067593, -0.27967, 0.057394, 0.064497, -0.276889, 0.058139, 0.004275, -0.172358, 0.103896, -0.343855, 0.100526, -0.160837, 0.300942, 0.111425, 0.312576, 0.105834, 0.105246, 0.115576, 0.129718, 0.089053, 0.092471, 0.129674]"
CC1(C)OCC(C2OC(=O)C3(CO)OC(C)(C)OC23)O1,"[-0.462717, 0.54878, -0.4772, -0.341781, 0.004364, 0.126317, 0.079052, -0.275556, 0.521404, -0.491782, 0.078588, 0.043735, -0.526525, -0.34215, 0.550264, -0.458515, -0.472208, -0.349911, 0.074288, -0.366644, 0.129925, 0.129867, 0.130791, 0.129792, 0.129046, 0.132105, 0.060823, 0.079974, 0.059531, 0.089134, 0.090713, 0.081534, 0.385149, 0.137016, 0.137742, 0.135015, 0.137754, 0.135442, 0.141116, 0.085731]"
COC1(C(=O)O)c2ccccc2Sc2ccccc21,"[-0.126054, -0.26231, 0.106361, 0.615063, -0.521515, -0.529944, -0.026926, -0.106272, -0.105231, -0.082169, -0.136783, 0.036928, -0.054061, 0.037302, -0.135413, -0.081999, -0.102773, -0.108124, -0.028166, 0.083375, 0.107197, 0.082552, 0.427499, 0.116639, 0.109187, 0.11074, 0.11912, 0.118658, 0.110444, 0.108374, 0.118303]"
CC(C)(C)OC(=O)N1CCC(CC(=O)O)C(F)(F)C1,"[-0.436777, 0.454682, -0.435816, -0.42325, -0.358984, 0.674526, -0.585217, -0.225106, -0.017946, -0.169767, -0.105126, -0.301734, 0.710671, -0.560453, -0.567156, 0.520819, -0.235353, -0.240997, -0.177673, 0.121318, 0.124889, 0.127901, 0.12845, 0.122653, 0.125808, 0.121376, 0.122309, 0.122051, 0.061531, 0.094094, 0.088987, 0.095128, 0.100457, 0.130075, 0.137177, 0.429313, 0.106269, 0.120871]"
CCCC(C)NCC(C)N(C)C1CCCN(C)C1,"[-0.325865, -0.067729, -0.184137, 0.198001, -0.40119, -0.455892, -0.036256, 0.13819, -0.386518, -0.242381, -0.22063, 0.100752, -0.167461, -0.141691, -0.029079, -0.192686, -0.225893, -0.073707, 0.094826, 0.097257, 0.098382, 0.062752, 0.063566, 0.067354, 0.069686, 0.037443, 0.107502, 0.10995, 0.108758, 0.229492, 0.03978, 0.063927, 0.049355, 0.110775, 0.105563, 0.10642, 0.078243, 0.092204, 0.102174, 0.031856, 0.072719, 0.079167, 0.075329, 0.069858, 0.069197, 0.048495, 0.093539, 0.098426, 0.070435, 0.061324, 0.048414]"
COC(c1nc2ccccc2n1C)c1nc2ccccc2n1C,"[-0.13311, -0.229233, 0.044251, 0.24391, -0.462349, 0.14308, -0.158531, -0.119249, -0.108203, -0.18492, 0.078347, -0.037729, -0.214296, 0.233088, -0.460869, 0.144896, -0.153727, -0.120076, -0.101806, -0.188332, 0.079861, -0.034844, -0.22196, 0.109053, 0.078101, 0.087609, 0.071926, 0.121009, 0.10281, 0.1042, 0.115443, 0.12459, 0.115698, 0.114774, 0.123312, 0.105248, 0.106252, 0.11615, 0.110562, 0.131895, 0.123168]"
S(=O)(=O)(OCC1OC2(OC1)CCCCC2)N,"[1.380484, -0.576209, -0.579261, -0.398644, 0.010971, 0.167814, -0.374641, 0.467611, -0.353229, 0.01086, -0.266335, -0.103178, -0.125307, -0.108288, -0.249391, -0.808643, 0.071721, 0.082947, 0.057511, 0.068417, 0.075505, 0.097904, 0.097939, 0.06831, 0.067826, 0.063014, 0.063185, 0.067741, 0.069491, 0.099103, 0.098002, 0.382121, 0.374649]"
O=C1N(CC=C)C(=NC#N)n2c3c(c(OC)cc(OC)c3)c(C)c21,"[-0.480902, 0.478082, -0.229125, -0.008478, -0.070424, -0.308805, 0.465992, -0.429297, 0.440208, -0.560529, -0.12981, 0.209424, -0.200283, 0.289432, -0.175882, -0.136977, -0.40665, 0.321253, -0.193042, -0.132301, -0.337268, 0.162228, -0.363749, -0.108743, 0.104146, 0.100247, 0.102299, 0.143288, 0.138673, 0.114176, 0.103912, 0.103811, 0.12911, 0.11422, 0.102311, 0.102489, 0.150354, 0.128145, 0.134326, 0.134139]"
CN(Cc1c(F)cccc1Cl)S(=O)(=O)N1CCCC1(C)C,"[-0.207318, -0.273177, -0.02956, -0.102331, 0.264871, -0.151621, -0.238809, -0.042258, -0.192206, 0.125487, -0.070135, 1.18738, -0.576339, -0.558338, -0.371271, 0.008449, -0.134917, -0.192002, 0.342607, -0.420767, -0.423169, 0.11019, 0.117948, 0.095746, 0.087019, 0.095204, 0.14293, 0.118783, 0.127496, 0.058732, 0.060354, 0.079613, 0.0835, 0.094815, 0.079495, 0.117239, 0.107022, 0.122079, 0.118942, 0.117462, 0.120855]"
O(c1ccc(C2NN=C(c3c4c([nH]c3)cccc4)C2O)cc1)C,"[-0.219105, 0.254622, -0.237243, -0.111807, 0.013895, 0.033567, -0.26952, -0.248134, 0.12185, -0.109487, -0.02026, 0.16664, -0.287936, -0.018094, -0.204912, -0.104941, -0.135197, -0.122802, 0.159792, -0.546289, -0.131331, -0.218541, -0.132325, 0.118432, 0.110445, 0.071908, 0.262094, 0.315531, 0.112459, 0.120252, 0.099729, 0.102869, 0.09979, 0.045035, 0.377927, 0.104138, 0.12811, 0.107654, 0.095338, 0.095846]"
Clc1ccc(C(=O)c2c(N)c(CC#N)ccc2)cc1,"[-0.135314, 0.168901, -0.158892, -0.079455, -0.036851, 0.412069, -0.477465, -0.161218, 0.26171, -0.641191, -0.023049, -0.182453, 0.340424, -0.472182, -0.104532, -0.142687, -0.089559, -0.076925, -0.158359, 0.135581, 0.112318, 0.334855, 0.319175, 0.133894, 0.137902, 0.110173, 0.111743, 0.107541, 0.121642, 0.132201]"
CCCCC(Nn1cncn1)c1ccc(F)cc1F,"[-0.330113, -0.067445, -0.12058, -0.198113, 0.11568, -0.374678, 0.236025, 0.07917, -0.429635, 0.145839, -0.349431, -0.094478, -0.067734, -0.252485, 0.329536, -0.157984, -0.360007, 0.286905, -0.145722, 0.097703, 0.098442, 0.09504, 0.062861, 0.065006, 0.065344, 0.074116, 0.079853, 0.083042, 0.068859, 0.270427, 0.139817, 0.120423, 0.113361, 0.145231, 0.175723]"
N#CC(CC(=O)NCC1CCCO1)c1ccccc1Cl,"[-0.464222, 0.295148, -0.009313, -0.288509, 0.574804, -0.580721, -0.404594, -0.056414, 0.180437, -0.193153, -0.155247, 0.070135, -0.321926, 0.007782, -0.124902, -0.097428, -0.07281, -0.154862, 0.10314, -0.096915, 0.120179, 0.109979, 0.13558, 0.297111, 0.076116, 0.088167, 0.046519, 0.08826, 0.091253, 0.082808, 0.078676, 0.059759, 0.041328, 0.121775, 0.111758, 0.112283, 0.128019]"
COc1ccc(C2=NOC(C(=O)O)C2)cc1OC1CCCC1,"[-0.134584, -0.175616, 0.165904, -0.222861, -0.120631, 0.018037, 0.173493, -0.221124, -0.147518, 0.034172, 0.621958, -0.501458, -0.543666, -0.249882, -0.214102, 0.155795, -0.299112, 0.22973, -0.185101, -0.118543, -0.114593, -0.201683, 0.100684, 0.111639, 0.098883, 0.119178, 0.109003, 0.106252, 0.41805, 0.121147, 0.118349, 0.130272, 0.028367, 0.091941, 0.074821, 0.062668, 0.067097, 0.06667, 0.066305, 0.081387, 0.078672]"
NC1=Nc2ccc(Cl)cc2C1(O)c1ccccc1,"[-0.598625, 0.414956, -0.545362, 0.206384, -0.160973, -0.156588, 0.134874, -0.160588, -0.174529, -0.079843, 0.206896, -0.54146, 0.005265, -0.139045, -0.092953, -0.098555, -0.087605, -0.120028, 0.354816, 0.336613, 0.124906, 0.129017, 0.127755, 0.388111, 0.10435, 0.10684, 0.104806, 0.104646, 0.105917]"
Clc1ncc(C(N2C(N[N+]([O-])=O)=NCC2)C)cc1,"[-0.138091, 0.294295, -0.365047, 0.083052, 0.001206, 0.130016, -0.247928, 0.441604, -0.380942, 0.716949, -0.380842, -0.409417, -0.50994, 0.024698, -0.043658, -0.396603, -0.068603, -0.197541, 0.099805, 0.065067, 0.336, 0.082988, 0.078872, 0.077565, 0.077132, 0.122079, 0.116965, 0.12841, 0.118393, 0.143517]"
Cc1c(C(=O)N2CCCC(n3ccnc3)C2)sc2cccc(F)c12,"[-0.364002, 0.123202, -0.170718, 0.492573, -0.530405, -0.17179, -0.022812, -0.144024, -0.178011, 0.092243, -0.007118, -0.141145, -0.046019, -0.415719, 0.074945, -0.082754, 0.0331, 0.039512, -0.161979, -0.055738, -0.250633, 0.278042, -0.1477, -0.122495, 0.119004, 0.130946, 0.12558, 0.07477, 0.067022, 0.072757, 0.09612, 0.088041, 0.097539, 0.073733, 0.123494, 0.116756, 0.119633, 0.088363, 0.103345, 0.124638, 0.114648, 0.143055]"
O=C1C(OC)=CC(=O)[C@]2(C)[C@H]1[C@@H](C)[C@H]2c1ccccc1,"[-0.435501, 0.395881, 0.185549, -0.158266, -0.137049, -0.358132, 0.451022, -0.4764, 0.045113, -0.370313, -0.182231, 0.064781, -0.361214, -0.098876, 0.09792, -0.13094, -0.100281, -0.112202, -0.096456, -0.153348, 0.119026, 0.108454, 0.105945, 0.152494, 0.114512, 0.122133, 0.115583, 0.118764, 0.065892, 0.103081, 0.111355, 0.111719, 0.072981, 0.096715, 0.100814, 0.103132, 0.102217, 0.106126]"
O=C(O)CC(c1ccco1)c1ccc(Cl)s1,"[-0.565198, 0.704735, -0.551119, -0.306686, -0.034409, 0.187408, -0.255704, -0.198516, 0.011472, -0.162242, 0.00088, -0.153835, -0.188215, 0.051402, -0.070612, 0.032775, 0.421458, 0.123946, 0.139888, 0.111403, 0.148624, 0.142088, 0.120629, 0.14057, 0.149257]"
CCC(C)NCC(O)c1cc(Br)no1,"[-0.31983, -0.142047, 0.205405, -0.380259, -0.473219, -0.063024, 0.161921, -0.551089, 0.214063, -0.335717, 0.197183, -0.042737, -0.266221, -0.032062, 0.08632, 0.103204, 0.101679, 0.070396, 0.072626, 0.037307, 0.114008, 0.104139, 0.109042, 0.252546, 0.093083, 0.063709, 0.063002, 0.37795, 0.17862]"
O=C(N1CCC1)/C=C/c1cnc2c(c1)CCC(=O)N2,"[-0.579184, 0.503779, -0.19661, -0.027239, -0.174606, -0.01367, -0.265026, -0.047851, 0.017977, 0.079071, -0.415777, 0.333817, -0.020977, -0.12666, -0.134048, -0.264419, 0.594723, -0.564988, -0.425433, 0.072202, 0.078721, 0.094956, 0.091426, 0.080449, 0.075421, 0.120672, 0.116532, 0.091755, 0.123263, 0.09589, 0.100991, 0.127617, 0.126889, 0.330339]"
COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C,"[-0.126128, -0.257757, 0.560084, -0.502142, 0.043401, -0.369778, -0.201855, 0.446008, -0.535028, 0.073564, -0.180491, -0.198069, 0.046886, -0.132702, 0.039219, 0.099584, -0.369492, -0.170292, -0.082618, -0.167183, 0.100975, -0.375723, 0.101992, 0.110751, 0.107687, 0.08561, 0.135396, 0.126828, 0.124178, 0.146542, 0.146499, 0.119293, 0.12417, 0.122359, 0.123383, 0.109223, 0.101188, 0.108308, 0.123342, 0.125603, 0.117185]"
CS1(=O)=Nc2nc(C(=O)O)cn2-c2ccccc21,"[-0.514774, 1.10062, -0.571913, -0.649036, 0.48593, -0.531207, -0.013971, 0.638609, -0.559213, -0.56492, -0.120171, -0.085607, 0.208973, -0.167461, -0.032066, -0.098765, -0.065635, -0.202327, 0.20714, 0.215944, 0.203902, 0.433248, 0.154365, 0.139893, 0.129336, 0.126057, 0.133049]"
CCn1ccnc1C(O)(c1ccccc1)c1nccn1CC,"[-0.351455, 0.024097, -0.023344, -0.132095, -0.039905, -0.42556, 0.166623, 0.190997, -0.531635, 0.026976, -0.132607, -0.088274, -0.098719, -0.092348, -0.109668, 0.17465, -0.423699, -0.044764, -0.134419, -0.025496, 0.027556, -0.356324, 0.124416, 0.114348, 0.114085, 0.077408, 0.064729, 0.129097, 0.116906, 0.380633, 0.103657, 0.103957, 0.104825, 0.106669, 0.118778, 0.116973, 0.128954, 0.084588, 0.064499, 0.114501, 0.116599, 0.11379]"
CC(C#N)CNC(=O)C1(Sc2ccccc2)CCCC1,"[-0.359347, 0.03107, 0.297948, -0.463878, 0.002411, -0.418047, 0.524917, -0.535278, 0.040986, -0.202904, 0.077938, -0.123246, -0.092623, -0.088358, -0.087648, -0.121862, -0.172845, -0.110799, -0.113482, -0.176627, 0.122048, 0.127573, 0.12608, 0.106288, 0.082674, 0.089649, 0.28101, 0.108699, 0.109187, 0.107021, 0.10664, 0.113035, 0.089836, 0.079219, 0.069416, 0.069904, 0.067796, 0.072463, 0.085709, 0.077429]"
CC(C)(C)OC(=O)NC(Cc1cnn2cccnc12)C(=O)O,"[-0.424274, 0.456956, -0.438007, -0.434848, -0.359143, 0.736036, -0.617577, -0.484159, 0.051366, -0.183221, -0.095621, -0.007635, -0.351331, 0.140376, 0.044965, -0.23085, 0.124065, -0.37114, 0.204649, 0.629447, -0.527295, -0.545717, 0.122018, 0.123905, 0.126469, 0.127534, 0.12363, 0.129175, 0.121526, 0.125358, 0.127678, 0.32203, 0.103396, 0.101203, 0.100779, 0.132705, 0.134456, 0.141479, 0.096178, 0.423438]"
Oc1ccc2c(c1)Sc1ccccc1C(N1CCNCC1)=N2,"[-0.513533, 0.319376, -0.248142, -0.134092, 0.1669, 0.006863, -0.251872, -0.105402, 0.048359, -0.128287, -0.079149, -0.093756, -0.10145, -0.038662, 0.311774, -0.182174, -0.050365, -0.006195, -0.441296, -0.00913, -0.044515, -0.445054, 0.407121, 0.126702, 0.122143, 0.137749, 0.115075, 0.109845, 0.109366, 0.108982, 0.079972, 0.066433, 0.042005, 0.074003, 0.254059, 0.075977, 0.042344, 0.081732, 0.066295]"
CC(C)(C)OC(=O)N1CCC(Oc2ncccc2N)CC1,"[-0.438091, 0.452213, -0.439543, -0.425752, -0.361199, 0.662863, -0.596387, -0.226719, -0.007125, -0.221857, 0.205414, -0.279146, 0.305598, -0.414646, 0.045627, -0.174132, -0.174132, 0.157679, -0.647636, -0.21799, -0.012232, 0.126641, 0.121218, 0.125652, 0.126848, 0.123342, 0.12135, 0.120518, 0.12135, 0.121543, 0.065416, 0.091315, 0.09705, 0.096187, 0.046034, 0.082702, 0.113073, 0.12153, 0.321453, 0.321213, 0.094059, 0.098672, 0.088589, 0.061438]"
CN(C)C(CNC(=O)c1[nH]nc(C2CC2)c1Br)C1CC1,"[-0.229017, -0.175589, -0.223096, 0.076109, -0.012727, -0.392443, 0.50652, -0.557504, -0.012847, -0.097645, -0.28343, 0.137753, -0.052637, -0.219149, -0.226893, -0.095277, -0.047743, -0.057019, -0.235856, -0.232216, 0.099258, 0.073437, 0.098297, 0.078721, 0.098128, 0.100275, 0.048351, 0.075197, 0.08693, 0.287437, 0.318865, 0.09468, 0.114244, 0.115948, 0.11506, 0.113582, 0.079314, 0.109165, 0.109797, 0.108378, 0.105642]"
NCC(=O)N1CSC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O,"[-0.651986, -0.069623, 0.473756, -0.472972, -0.209958, -0.048648, -0.145941, -0.178742, 0.017753, 0.543497, -0.52067, -0.439542, 0.036632, -0.172915, -0.279135, 0.71355, -0.56913, -0.560213, 0.620017, -0.556441, -0.528981, 0.28767, 0.287254, 0.101849, 0.103212, 0.096118, 0.114791, 0.124113, 0.117114, 0.096899, 0.316207, 0.102134, 0.104062, 0.099226, 0.121263, 0.128934, 0.421048, 0.377798]"
COc1cccc(F)c1-c1nc2cc(CN)ccc2n1C,"[-0.120828, -0.239073, 0.248937, -0.235081, -0.029062, -0.25426, 0.298803, -0.143326, -0.223099, 0.293057, -0.489903, 0.153282, -0.213982, 0.049452, 0.030228, -0.687453, -0.15471, -0.181551, 0.075202, -0.048633, -0.208512, 0.106715, 0.090607, 0.093305, 0.136507, 0.114646, 0.144558, 0.124851, 0.066651, 0.065229, 0.280528, 0.278452, 0.106645, 0.116482, 0.127792, 0.114072, 0.11347]"
Cc1cc(F)ccc1-n1ccc(C#N)c1C(=O)NCc1ccco1,"[-0.377094, 0.140281, -0.285214, 0.311388, -0.166037, -0.224317, -0.119456, 0.052872, 0.027292, -0.066749, -0.212087, -0.059475, 0.313727, -0.499317, -0.025684, 0.511125, -0.545237, -0.385151, -0.036008, 0.18753, -0.252151, -0.205693, 0.010021, -0.175817, 0.128493, 0.123932, 0.132679, 0.154483, 0.149602, 0.13578, 0.142405, 0.155347, 0.312365, 0.109741, 0.112397, 0.1545, 0.147652, 0.121877]"
Cc1sc2ccccc2c1CN1CCOCC1CC(=O)O,"[-0.351947, 0.077876, -0.045353, 0.012609, -0.136705, -0.103217, -0.106397, -0.132965, 0.015367, -0.062318, -0.044045, -0.214231, -0.075515, 0.034087, -0.286396, -0.003599, 0.088701, -0.337281, 0.710084, -0.565532, -0.565937, 0.128086, 0.123361, 0.124645, 0.118076, 0.103785, 0.102559, 0.098363, 0.080791, 0.052653, 0.081555, 0.072751, 0.0439, 0.075138, 0.08256, 0.056298, 0.061459, 0.134252, 0.130964, 0.421517]"
CC1(NS(=O)(=O)CCC2CCCO2)CCCc2ccccc21,"[-0.413974, 0.30879, -0.617936, 1.213179, -0.604594, -0.59037, -0.304642, -0.183644, 0.218058, -0.188431, -0.155684, 0.071619, -0.332973, -0.203906, -0.11725, -0.166651, 0.07806, -0.157564, -0.096834, -0.110171, -0.13061, -0.019902, 0.115034, 0.117883, 0.128601, 0.313182, 0.123694, 0.141251, 0.095024, 0.100146, 0.0355, 0.083379, 0.083435, 0.079529, 0.083111, 0.04117, 0.060927, 0.077478, 0.086661, 0.075346, 0.07426, 0.084548, 0.084924, 0.105783, 0.103124, 0.106172, 0.105265]"
s1nc2ncnc(N3[C@@H]4CN(c5ncccc5)[C@H](C3)C4)c2n1,"[0.376735, -0.418327, 0.346256, -0.4791, 0.295841, -0.487999, 0.325683, -0.101804, 0.096996, -0.083279, -0.214379, 0.337037, -0.42097, 0.108726, -0.20061, -0.021195, -0.25381, 0.101979, -0.078792, -0.245461, 0.055763, -0.346671, 0.082714, 0.093106, 0.088394, 0.093788, 0.080428, 0.113172, 0.1083, 0.124896, 0.088261, 0.10058, 0.098881, 0.116077, 0.118784]"
Cc1cc(C)n(CCC(C)C)c(=O)c1C(C)(C)N,"[-0.368661, 0.205383, -0.354951, 0.259009, -0.401301, -0.125859, -0.029297, -0.186588, 0.128662, -0.36512, -0.366148, 0.447319, -0.553002, -0.224399, 0.393934, -0.422615, -0.403682, -0.713078, 0.110906, 0.11098, 0.1225, 0.125308, 0.139073, 0.133603, 0.128288, 0.072569, 0.089431, 0.085753, 0.075664, 0.04589, 0.103747, 0.103782, 0.097808, 0.100857, 0.103707, 0.102973, 0.0952, 0.108795, 0.113997, 0.111141, 0.117628, 0.114366, 0.283526, 0.2829]"
NCc1csc(C=Cc2cc(F)cc(F)c2)n1,"[-0.675238, 0.02298, 0.196223, -0.286502, 0.048268, 0.184122, -0.161311, -0.086299, 0.162308, -0.306191, 0.339046, -0.156211, -0.367216, 0.342739, -0.15908, -0.308263, -0.384989, 0.282005, 0.281536, 0.076921, 0.076328, 0.168085, 0.125178, 0.116889, 0.14558, 0.172135, 0.150956]"
FC(F)C(F)(F)C1=CC(c2ccccc2)=NCCN1,"[-0.189846, 0.302867, -0.186167, 0.367881, -0.192251, -0.193916, 0.119849, -0.345466, 0.254083, 0.031461, -0.13078, -0.096407, -0.106801, -0.094483, -0.135961, -0.421604, -0.00719, 0.004061, -0.326452, 0.074364, 0.119584, 0.108265, 0.105896, 0.103626, 0.103571, 0.107619, 0.08042, 0.066756, 0.088311, 0.087927, 0.300783]"
S1(=O)(=O)C[C@H](C)N(N=Cc2oc([N+]([O-])=O)cc2)CC1,"[1.133976, -0.60265, -0.599227, -0.375839, 0.162109, -0.382084, 0.011718, -0.145644, -0.108915, 0.246875, -0.178525, 0.148145, 0.546163, -0.414175, -0.399607, -0.161167, -0.225109, -0.047235, -0.332165, 0.167352, 0.149967, 0.059975, 0.121564, 0.121264, 0.132829, 0.111463, 0.174948, 0.15838, 0.093466, 0.113877, 0.16818, 0.15009]"
COC(=O)CC(C)OC(=O)c1ccc(F)cc1F,"[-0.125448, -0.270965, 0.634243, -0.527232, -0.35724, 0.274619, -0.40799, -0.313182, 0.593152, -0.522968, -0.214315, -0.024193, -0.254997, 0.352196, -0.151761, -0.358795, 0.339283, -0.133367, 0.102139, 0.101569, 0.10974, 0.138848, 0.142425, 0.051514, 0.125245, 0.12797, 0.121093, 0.120635, 0.149953, 0.17783]"
COC(=O)Oc1sc2nc3ccccc3nc2c1N,"[-0.121599, -0.269945, 0.75197, -0.55693, -0.259835, 0.04672, -0.030967, 0.148324, -0.331444, 0.169345, -0.157986, -0.078856, -0.081573, -0.164288, 0.166162, -0.32796, 0.116908, 0.118389, -0.611794, 0.112524, 0.110083, 0.119286, 0.122798, 0.108378, 0.111267, 0.124095, 0.337383, 0.329542]"
ClCC(=O)N1C(=O)O[C@H]2O[C@@](C#CCCCCC)(C)C(=O)C[C@@H]12,"[-0.110096, -0.1856, 0.566978, -0.470708, -0.318733, 0.691619, -0.509437, -0.333912, 0.318129, -0.325956, 0.283437, -0.221481, -0.027908, -0.089819, -0.119037, -0.130721, -0.075375, -0.326398, -0.412403, 0.428266, -0.420167, -0.312274, 0.054087, 0.1387, 0.157969, 0.075113, 0.101744, 0.09977, 0.07564, 0.073498, 0.07029, 0.068817, 0.063976, 0.060641, 0.096971, 0.097228, 0.095611, 0.142755, 0.147952, 0.121326, 0.156979, 0.119863, 0.082669]"
CCC1(CC)Cc2ccccc2-c2[nH]c3nnnn3c(=O)c21,"[-0.326788, -0.13151, 0.147168, -0.134375, -0.319404, -0.229089, 0.101882, -0.145448, -0.070145, -0.104945, -0.120713, -0.032539, 0.215031, -0.330306, 0.409437, -0.384776, -0.046453, -0.131748, -0.064079, 0.481088, -0.466092, -0.234429, 0.096623, 0.097135, 0.107541, 0.084826, 0.076883, 0.08435, 0.066194, 0.107656, 0.099398, 0.104868, 0.098669, 0.103925, 0.117944, 0.108458, 0.114676, 0.110404, 0.338682]"
Clc1c2c(ccc1)N(CC1OCCC1)C(=O)CS2,"[-0.111784, 0.13102, -0.105182, 0.154227, -0.187573, -0.060141, -0.179954, -0.17017, -0.101861, 0.184946, -0.325851, 0.072898, -0.150168, -0.194812, 0.526571, -0.524968, -0.287785, -0.019227, 0.1252, 0.114373, 0.133564, 0.09196, 0.097154, 0.052942, 0.040991, 0.055466, 0.073335, 0.083792, 0.081279, 0.087935, 0.164632, 0.14719]"
O=C(OC1C=CC(C#CCCCC)OC1COC(=O)C)C,"[-0.548211, 0.691446, -0.322067, 0.141412, -0.1617, -0.157383, 0.257453, -0.211096, -0.061512, -0.085293, -0.122053, -0.075322, -0.329775, -0.312179, 0.110993, 0.012947, -0.299076, 0.689123, -0.559863, -0.50009, -0.499082, 0.072678, 0.121758, 0.124881, 0.063647, 0.098441, 0.099779, 0.075073, 0.074224, 0.063894, 0.06382, 0.098578, 0.09801, 0.099301, 0.063538, 0.093997, 0.083117, 0.163516, 0.150709, 0.156188, 0.152996, 0.15908, 0.164101]"
CCOC(=O)C1(NC(C)=O)Cc2cnc(C)nc2NC1=O,"[-0.360679, 0.130179, -0.275729, 0.540568, -0.49598, 0.039043, -0.472904, 0.656027, -0.479139, -0.58796, -0.218329, -0.072195, 0.105419, -0.443688, 0.490456, -0.437634, -0.495747, 0.376065, -0.400744, 0.519941, -0.494994, 0.117919, 0.119274, 0.115076, 0.071521, 0.067518, 0.321662, 0.150446, 0.159855, 0.149959, 0.113336, 0.122443, 0.101748, 0.145023, 0.14003, 0.140438, 0.341776]"
N[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O,"[-0.722527, 0.164913, -0.199626, -0.048509, 0.651024, -0.594127, -0.543959, -0.13461, 0.165628, -0.49323, 1.560551, -0.85242, -0.689189, -0.710615, 0.124631, -0.559011, 0.28871, 0.295101, 0.056853, 0.105631, 0.103238, 0.443869, 0.130627, 0.07882, 0.473824, 0.473157, 0.045568, 0.385678]"
C#CC(C)(CC)Nc1nc(Cl)nc(NCC)n1,"[-0.356005, -0.027449, 0.340434, -0.40809, -0.151401, -0.315392, -0.443768, 0.600071, -0.538776, 0.504508, -0.117369, -0.57717, 0.588762, -0.382741, 0.088771, -0.356548, -0.63535, 0.245877, 0.126198, 0.125833, 0.122833, 0.086625, 0.091021, 0.101285, 0.103257, 0.108013, 0.303443, 0.304083, 0.059455, 0.068961, 0.119474, 0.110888, 0.110268]"
O=C1c2ccccc2NC(c2c(F)cccc2F)N1CC1CCCO1,"[-0.540566, 0.492162, -0.164368, -0.068224, -0.152981, -0.05293, -0.227419, 0.243119, -0.439493, 0.259653, -0.25143, 0.287685, -0.151281, -0.247841, -0.026203, -0.245691, 0.296061, -0.13063, -0.220666, -0.081478, 0.179813, -0.185896, -0.152739, 0.073342, -0.3335, 0.11227, 0.103902, 0.102134, 0.121016, 0.309656, 0.06156, 0.143654, 0.118792, 0.143483, 0.088453, 0.087764, 0.053379, 0.087679, 0.068352, 0.082475, 0.063643, 0.053531, 0.039757]"
CCOC(=O)Cn1nc(C)c2c1NC(=O)CC2C(F)(F)F,"[-0.366131, 0.123568, -0.284254, 0.59574, -0.522658, -0.196275, 0.092373, -0.409862, 0.229605, -0.376091, -0.228921, 0.225763, -0.422552, 0.602171, -0.553351, -0.27913, -0.132167, 0.74431, -0.25902, -0.241716, -0.247146, 0.11803, 0.116747, 0.11935, 0.072804, 0.067308, 0.133996, 0.148106, 0.126485, 0.128778, 0.133303, 0.33095, 0.135222, 0.150238, 0.124429]"
CCN(CC)c1nc(Cl)cnc1I,"[-0.351116, 0.036245, -0.215128, 0.02833, -0.355339, 0.28782, -0.360328, 0.262331, -0.109614, -0.022691, -0.243303, 0.072657, -0.065219, 0.10964, 0.10977, 0.112923, 0.050088, 0.073957, 0.065063, 0.067713, 0.10155, 0.113881, 0.106499, 0.12427]"
C=C(C)[C@@H]1CC(=O)[C@]2(C)[C@@H](C1)OC(=O)[C@H]2C(=O)OCC,"[-0.423501, 0.189384, -0.386152, 0.016993, -0.297073, 0.471369, -0.460102, 0.013199, -0.377329, 0.168177, -0.231838, -0.300691, 0.613644, -0.497467, -0.311116, 0.620615, -0.526061, -0.284121, 0.124964, -0.36442, 0.132378, 0.141274, 0.12074, 0.120388, 0.120531, 0.06486, 0.121468, 0.121116, 0.137434, 0.135988, 0.11836, 0.057918, 0.100688, 0.111254, 0.149392, 0.068986, 0.068071, 0.117742, 0.115939, 0.117]"
CC1(NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1,"[-0.406299, 0.308081, -0.453896, -0.068505, 0.195252, -0.556581, 0.032384, -0.128481, -0.243941, 0.221997, -0.498819, 0.148087, -0.542538, 1.276293, -0.535854, -0.583156, -0.604883, -0.237218, -0.292644, -0.282161, 0.119294, 0.110641, 0.112665, 0.259129, 0.08342, 0.059509, 0.038169, 0.346516, 0.109046, 0.125904, 0.408217, 0.326867, 0.194741, 0.189415, 0.186742, 0.114444, 0.117776, 0.114793, 0.116979, 0.118611]"
O=C(O)Cc1cn2ccc(C=Cc3ccccc3)cc2n1,"[-0.574543, 0.714756, -0.561531, -0.320875, 0.221277, -0.219141, 0.054922, -0.004793, -0.2074, 0.125746, -0.138946, -0.130766, 0.099734, -0.144018, -0.095404, -0.10488, -0.098095, -0.146145, -0.2473, 0.293587, -0.515899, 0.431009, 0.141868, 0.142271, 0.147389, 0.121603, 0.122528, 0.111087, 0.109094, 0.106226, 0.10534, 0.10232, 0.105225, 0.107947, 0.145808]"
CC1=CC=CN2C(=O)NC(C(F)(F)F)(C(F)(F)F)N=C12,"[-0.358863, 0.059465, -0.087639, -0.179243, 0.040122, -0.177726, 0.667542, -0.547479, -0.474023, 0.047515, 0.708828, -0.220289, -0.21845, -0.234436, 0.687824, -0.216423, -0.233301, -0.223367, -0.49588, 0.339399, 0.128778, 0.122376, 0.129353, 0.122438, 0.13438, 0.127204, 0.351894]"
CCC(=O)N(c1ccccc1)C1CC(C)N(C(C)=O)c2ccccc21,"[-0.30415, -0.21098, 0.525942, -0.551133, -0.252966, 0.176994, -0.172196, -0.08335, -0.107456, -0.076944, -0.165732, 0.110286, -0.23571, 0.186968, -0.390798, -0.237753, 0.585919, -0.479232, -0.569132, 0.151815, -0.16305, -0.098623, -0.111139, -0.12699, -0.029275, 0.102539, 0.10551, 0.105197, 0.109493, 0.098007, 0.121207, 0.107269, 0.105549, 0.105686, 0.110716, 0.081286, 0.085109, 0.105156, 0.049537, 0.121721, 0.120247, 0.110486, 0.148105, 0.143535, 0.153131, 0.127399, 0.104367, 0.104119, 0.103317]"
Clc1ccccc1C1=Nc2nnnn2C(c2cccs2)C1,"[-0.099501, 0.119023, -0.153103, -0.069076, -0.093628, -0.105962, -0.049529, 0.326661, -0.400545, 0.38656, -0.322942, -0.080824, -0.129722, -0.019851, 0.1417, -0.049075, -0.164767, -0.114027, -0.186152, 0.089432, -0.288241, 0.131561, 0.116508, 0.111317, 0.124517, 0.093195, 0.135036, 0.128682, 0.156007, 0.145765, 0.120982]"
O=C1N(CC)c2c(cc(C)cc2C#N)Oc2ncccc21,"[-0.516051, 0.498233, -0.172959, 0.031148, -0.356264, 0.04355, 0.183163, -0.216177, 0.183186, -0.375347, -0.176489, -0.006465, 0.282386, -0.431668, -0.263941, 0.383578, -0.394168, 0.132503, -0.160865, -0.010232, -0.183046, 0.076092, 0.087219, 0.117003, 0.112021, 0.122065, 0.147346, 0.126102, 0.128128, 0.125711, 0.13483, 0.093178, 0.129902, 0.126329]"
O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C=C/c1ccc(CC)cc1,"[-0.564387, 0.577399, -0.463934, 0.280823, -0.348865, 0.094699, 0.066859, -0.526394, 0.116031, -0.586782, 0.123529, -0.560061, 0.104416, -0.548653, -0.276818, -0.035313, 0.07315, -0.131088, -0.156741, 0.114382, -0.120803, -0.318382, -0.157367, -0.127163, 0.306831, 0.063069, 0.059873, 0.062726, 0.063442, 0.385748, 0.04584, 0.369147, 0.055371, 0.384287, 0.059221, 0.37931, 0.128256, 0.110318, 0.111539, 0.109885, 0.078095, 0.077917, 0.100825, 0.101539, 0.10142, 0.110059, 0.106746]"
COC1(CNC(=O)c2ccncc2)C2CC3CC(C2)CC1C3,"[-0.136059, -0.277583, 0.205226, -0.07851, -0.402036, 0.524224, -0.540945, 0.013323, -0.167068, 0.098614, -0.344649, 0.097828, -0.167716, -0.046384, -0.182741, 0.042253, -0.193382, 0.043742, -0.185815, -0.18195, -0.036177, -0.191988, 0.082233, 0.102699, 0.084399, 0.096309, 0.075143, 0.286039, 0.126131, 0.087959, 0.091077, 0.130834, 0.055453, 0.076602, 0.077273, 0.048688, 0.070467, 0.068371, 0.045703, 0.072834, 0.074818, 0.071555, 0.072707, 0.057476, 0.07615, 0.076874]"
CCNc1nnc(-c2nc(-c3ccccc3)oc2N)s1,"[-0.354695, 0.077237, -0.379354, 0.274359, -0.336408, -0.242934, 0.122384, -0.065913, -0.413953, 0.321312, -0.005734, -0.111677, -0.094259, -0.098489, -0.094569, -0.12449, -0.247793, 0.421344, -0.635173, -0.022715, 0.11465, 0.120501, 0.113402, 0.063261, 0.056173, 0.298366, 0.112123, 0.108829, 0.102148, 0.108168, 0.111478, 0.337807, 0.364614]"
CCOc1cccc2c(CO)cn(C(C)(C)C(=O)O)c12,"[-0.376953, 0.115641, -0.225507, 0.188218, -0.265738, -0.099644, -0.169902, -0.010585, -0.10438, 0.120654, -0.565937, -0.10592, -0.052324, 0.198938, -0.409817, -0.404363, 0.61927, -0.539243, -0.520516, 0.015583, 0.118773, 0.120688, 0.114182, 0.056295, 0.069051, 0.119588, 0.103477, 0.104325, 0.069633, 0.038878, 0.361056, 0.133147, 0.129165, 0.127124, 0.128391, 0.124885, 0.119137, 0.126775, 0.427954]"
COc1cccc2c1OC(c1cccc(F)c1)NC2=O,"[-0.135492, -0.189497, 0.15958, -0.206262, -0.099172, -0.107859, -0.154479, 0.15019, -0.266907, 0.306826, 0.040665, -0.14414, -0.053002, -0.230205, 0.310646, -0.167233, -0.268206, -0.483376, 0.561686, -0.570164, 0.098362, 0.099356, 0.113731, 0.121165, 0.114052, 0.117397, 0.040658, 0.118996, 0.111693, 0.142343, 0.147642, 0.321004]"
CSc1ccccc1CC(=O)NC1c2ccccc2CNC1C,"[-0.346345, -0.083025, 0.007184, -0.136112, -0.097224, -0.094315, -0.142439, 0.093367, -0.31032, 0.572546, -0.572564, -0.450412, 0.072914, 0.003091, -0.131231, -0.109887, -0.100331, -0.153093, 0.028658, -0.031578, -0.457593, 0.155899, -0.380837, 0.137074, 0.126823, 0.147076, 0.11373, 0.107271, 0.104385, 0.110992, 0.13022, 0.112571, 0.291506, 0.081837, 0.106414, 0.103723, 0.098822, 0.104488, 0.072607, 0.081988, 0.247671, 0.049113, 0.115957, 0.110278, 0.109101]"
N#CC1(c2ccccc2)CCCN1C(=O)c1ccco1,"[-0.433181, 0.259107, 0.180897, 0.032111, -0.132986, -0.090261, -0.106156, -0.083957, -0.129753, -0.186748, -0.134548, -0.012658, -0.208462, 0.435786, -0.522367, 0.068218, -0.16463, -0.195965, 0.04583, -0.133426, 0.106654, 0.105842, 0.10454, 0.10658, 0.109165, 0.114365, 0.103603, 0.086036, 0.095458, 0.069427, 0.079675, 0.155626, 0.149548, 0.126631]"
O=C(OCC)/C=C/c1c2c(oc1CO)ccc(O)c2,"[-0.558418, 0.602493, -0.293777, 0.123074, -0.367153, -0.280356, -0.005003, -0.086152, -0.005789, 0.17067, -0.202088, 0.155978, 0.048936, -0.537487, -0.159269, -0.246793, 0.317946, -0.506985, -0.249596, 0.065492, 0.064671, 0.117214, 0.114651, 0.11427, 0.137155, 0.113083, 0.096573, 0.071845, 0.383234, 0.137123, 0.12986, 0.400062, 0.134535]"
O=C(c1ccccc1)C(c1ccccc1)n1ccccc1=O,"[-0.440284, 0.398379, -0.040128, -0.092799, -0.093199, -0.069002, -0.09952, -0.083919, -0.044203, 0.050817, -0.143858, -0.080604, -0.097457, -0.088691, -0.12945, -0.097722, 0.056864, -0.220933, 0.000218, -0.280566, 0.503055, -0.59242, 0.106125, 0.110633, 0.109601, 0.111087, 0.113234, 0.109554, 0.10678, 0.105384, 0.106305, 0.108584, 0.114478, 0.11019, 0.124343, 0.111996, 0.137128]"
CCc1nc(N)ncc1-c1nnnn1-c1ccccc1,"[-0.310511, -0.151918, 0.311159, -0.514045, 0.606533, -0.665263, -0.473087, 0.147966, -0.203236, 0.24714, -0.300628, -0.083345, -0.140123, 0.0374, 0.151237, -0.158302, -0.071441, -0.098918, -0.069511, -0.163242, 0.107425, 0.110886, 0.10048, 0.096911, 0.09153, 0.353805, 0.354535, 0.102763, 0.126681, 0.115125, 0.111396, 0.113041, 0.117558]"
CC(=O)Nc1c[nH]cc(I)c1=O,"[-0.47277, 0.643661, -0.583364, -0.396427, 0.080113, -0.062363, -0.184063, 0.058493, -0.149604, -0.066171, 0.331359, -0.520384, 0.150003, 0.152098, 0.157912, 0.314683, 0.108138, 0.318423, 0.120264]"
CCC(N)c1cnn(Cc2ccccc2Br)c1,"[-0.323245, -0.124229, 0.19469, -0.731637, -0.061889, -0.070066, -0.329087, 0.148426, -0.081472, 0.034352, -0.113884, -0.092714, -0.0794, -0.140536, 0.06402, -0.120385, -0.145852, 0.100098, 0.099232, 0.093307, 0.070912, 0.074246, 0.050866, 0.283091, 0.290707, 0.122525, 0.093899, 0.112774, 0.111178, 0.11058, 0.11389, 0.122693, 0.122905]"
Cc1cccc(C)c1OCCCOCC(C)(C)N,"[-0.359089, 0.062693, -0.162805, -0.115138, -0.165964, 0.06625, -0.361622, 0.115384, -0.273397, 0.067903, -0.20307, 0.062368, -0.276186, -0.007884, 0.362324, -0.409189, -0.420976, -0.747572, 0.11541, 0.109813, 0.120416, 0.105971, 0.101513, 0.108311, 0.118989, 0.114352, 0.116968, 0.055222, 0.057382, 0.088774, 0.092989, 0.061048, 0.051574, 0.056495, 0.055326, 0.109739, 0.116714, 0.109845, 0.110525, 0.107411, 0.107627, 0.290364, 0.283191]"
CC(O)C(C)(CO)NCc1ccc2c3c(cccc13)-c1ccccc1-2,"[-0.410993, 0.227287, -0.583372, 0.174089, -0.403976, 0.046024, -0.512806, -0.447758, -0.01649, 0.054358, -0.136738, -0.11155, 0.005573, -0.032923, 0.016193, -0.115652, -0.098428, -0.130864, 0.018595, 0.014376, -0.131699, -0.107759, -0.103637, -0.135497, 0.016488, 0.122113, 0.111385, 0.108189, 0.040201, 0.348178, 0.116473, 0.113023, 0.1187, 0.071422, 0.060104, 0.375659, 0.239006, 0.05123, 0.085016, 0.097437, 0.11114, 0.11028, 0.10549, 0.098736, 0.110122, 0.100724, 0.102157, 0.110374]"
COc1c(C(=O)O)c(O)c(S(=O)(=O)Cl)c2occc12,"[-0.124675, -0.217535, 0.289216, -0.3298, 0.686142, -0.530482, -0.549032, 0.388402, -0.461228, -0.347879, 1.156407, -0.513655, -0.509682, -0.2313, 0.267903, -0.136467, 0.053418, -0.212634, -0.127268, 0.100262, 0.118086, 0.094607, 0.436765, 0.406162, 0.137239, 0.157026]"
CCOC(=O)C(C)(C)N1C(=O)COc2ccc(N)nc21,"[-0.363645, 0.125253, -0.265888, 0.53716, -0.545486, 0.218281, -0.405171, -0.391916, -0.224702, 0.492263, -0.492, -0.062543, -0.224382, 0.073615, -0.126022, -0.281495, 0.431917, -0.680917, -0.43526, 0.248756, 0.116586, 0.113476, 0.114771, 0.067908, 0.064697, 0.126249, 0.1239, 0.126304, 0.120007, 0.123439, 0.128742, 0.099311, 0.117684, 0.138863, 0.131918, 0.328234, 0.330094]"
Ic1nc2ccccc2n1Cc1ccccc1,"[-0.003949, 0.225758, -0.459014, 0.157542, -0.152421, -0.118063, -0.102108, -0.183011, 0.088985, -0.081566, -0.053984, 0.065419, -0.139894, -0.085805, -0.104629, -0.086282, -0.153774, 0.124682, 0.106727, 0.107211, 0.119062, 0.108183, 0.093686, 0.107668, 0.104298, 0.105805, 0.106034, 0.103439]"
CCCN[C@@H]1CCc2cccc(CS(=O)(=O)C(F)(F)F)c2C1,"[-0.32302, -0.098333, 0.014662, -0.451737, 0.156543, -0.187926, -0.159111, 0.059844, -0.144167, -0.094556, -0.150323, 0.058345, -0.326313, 0.937418, -0.502447, -0.506909, 0.563944, -0.211536, -0.193841, -0.210707, 0.030631, -0.226341, 0.096545, 0.095562, 0.097506, 0.064342, 0.069329, 0.027003, 0.063225, 0.2327, 0.04802, 0.077083, 0.084905, 0.081067, 0.090683, 0.108555, 0.10665, 0.114776, 0.165223, 0.154776, 0.086298, 0.101633]"
CCOC(=O)C#CC(O)c1ccc(C(O)C#CC(=O)OCC)cc1,"[-0.364053, 0.122081, -0.289913, 0.661144, -0.526955, -0.236388, -0.034466, 0.239655, -0.53676, 0.045156, -0.13291, -0.125906, 0.021958, 0.236158, -0.546515, -0.031012, -0.23592, 0.657128, -0.532386, -0.287107, 0.121392, -0.362597, -0.126778, -0.107941, 0.116344, 0.117018, 0.117341, 0.070926, 0.071016, 0.071007, 0.385302, 0.115522, 0.114509, 0.091055, 0.384694, 0.069892, 0.070325, 0.116637, 0.116482, 0.116434, 0.109499, 0.118934]"
COc1ccc(C2=CC(c3ccccc3)=Nc3nnc(N)n3N2)cc1,"[-0.132526, -0.212452, 0.268641, -0.237589, -0.087429, -0.017849, 0.208839, -0.31556, 0.30009, 0.017356, -0.127197, -0.095561, -0.09599, -0.094837, -0.11508, -0.41945, 0.338362, -0.310888, -0.380615, 0.415264, -0.67699, -0.051565, -0.280244, -0.107386, -0.210515, 0.112768, 0.098742, 0.098069, 0.125456, 0.113194, 0.137803, 0.108482, 0.106345, 0.104884, 0.108164, 0.114273, 0.347149, 0.331853, 0.263325, 0.117876, 0.13279]"
O=C1C(=O)C=CC2=C1Oc1c(ccc(O)c1O)/C2=C/C=C(O)O,"[-0.377032, 0.283485, 0.384168, -0.41126, -0.249124, -0.024676, -0.017731, 0.077576, -0.143541, 0.110412, -0.060825, -0.12324, -0.246132, 0.200357, -0.502217, 0.118245, -0.439105, 0.023357, -0.110422, -0.402765, 0.543316, -0.506276, -0.526691, 0.13944, 0.113899, 0.107359, 0.133399, 0.422305, 0.398903, 0.090805, 0.148729, 0.427532, 0.417748]"
O=C(NO)CCCCCCC1(C)C(=O)c2c(cccc2)C1,"[-0.539649, 0.565884, -0.28757, -0.400384, -0.269135, -0.107446, -0.129263, -0.122046, -0.123967, -0.170123, 0.083469, -0.37324, 0.401307, -0.471038, -0.103298, 0.110673, -0.159348, -0.066515, -0.111579, -0.073738, -0.233339, 0.283689, 0.366439, 0.114859, 0.111994, 0.075498, 0.073312, 0.067879, 0.068667, 0.068737, 0.07059, 0.070445, 0.06657, 0.076719, 0.077356, 0.113244, 0.113309, 0.115562, 0.116384, 0.106373, 0.106564, 0.109586, 0.101414, 0.105154]"
COc1cccc2sc(C(C)(O)C(=O)O)nc12,"[-0.121664, -0.192621, 0.212195, -0.235558, -0.062895, -0.179528, 0.009701, 0.003613, 0.138891, 0.222358, -0.414399, -0.54854, 0.602814, -0.531417, -0.535325, -0.321942, 0.054247, 0.099493, 0.097593, 0.097987, 0.129873, 0.11124, 0.121989, 0.134752, 0.139515, 0.142696, 0.391071, 0.433861]"
CCOC1CC(N(C)CC2=CCCOC2)C12CCCCC2,"[-0.360379, 0.112959, -0.281861, 0.154915, -0.281871, 0.07321, -0.175458, -0.225585, -0.076094, 0.006677, -0.150067, -0.162497, 0.063982, -0.297711, 0.031331, 0.051812, -0.168388, -0.11322, -0.117452, -0.122541, -0.162583, 0.110245, 0.105122, 0.112917, 0.039619, 0.0392, 0.026234, 0.099752, 0.094, 0.031308, 0.069973, 0.096471, 0.100812, 0.071258, 0.068417, 0.098685, 0.08684, 0.084841, 0.043652, 0.065274, 0.05312, 0.073716, 0.067485, 0.071961, 0.058942, 0.063939, 0.055801, 0.05813, 0.064697, 0.059507, 0.065829, 0.063073]"
S(=O)(=O)(ON=C1C(C(C)C)=CC(=O)C(C)=C1)c1ccccc1,"[1.15721, -0.529554, -0.53109, -0.233949, -0.133947, 0.163906, 0.071016, 0.084984, -0.360174, -0.357095, -0.270137, 0.41699, -0.463759, 0.08095, -0.36469, -0.201511, -0.115542, -0.075494, -0.085669, -0.059658, -0.089256, -0.072965, 0.058009, 0.107368, 0.106955, 0.112749, 0.108903, 0.104905, 0.112173, 0.135419, 0.123591, 0.127376, 0.130874, 0.130747, 0.127597, 0.119782, 0.115435, 0.120363, 0.127186]"
Cc1cc(CC(N)C(=O)C2CCCC2)ccc1F,"[-0.358158, 0.048725, -0.194627, 0.084461, -0.20249, 0.094549, -0.703532, 0.401497, -0.468089, -0.089621, -0.13584, -0.112569, -0.114412, -0.143982, -0.133376, -0.225913, 0.223171, -0.156525, 0.120326, 0.123838, 0.120428, 0.115952, 0.097134, 0.096956, 0.06298, 0.287929, 0.28816, 0.07119, 0.075457, 0.071718, 0.065816, 0.06456, 0.060829, 0.063747, 0.07131, 0.07344, 0.116123, 0.138837]"
NS(=O)(=O)c1cccc(Br)c1OC1CC1,"[-0.789437, 1.253665, -0.60207, -0.591401, -0.197644, -0.070824, -0.083509, -0.10011, 0.012881, -0.077831, 0.228633, -0.266702, 0.167699, -0.267531, -0.254161, 0.364205, 0.364241, 0.112495, 0.120809, 0.128492, 0.061577, 0.114309, 0.125874, 0.128014, 0.118328]"
N#CC(C(=O)O)C(c1ccccc1)c1ccccc1,"[-0.436364, 0.314483, -0.165632, 0.668704, -0.53335, -0.524684, -0.055876, 0.062484, -0.140743, -0.089449, -0.105267, -0.083794, -0.141133, 0.069501, -0.139648, -0.084007, -0.101141, -0.085401, -0.142953, 0.138957, 0.436403, 0.085368, 0.111984, 0.104564, 0.105655, 0.106776, 0.103954, 0.101372, 0.104033, 0.102675, 0.104175, 0.108354]"
N#CCc1c(I)[nH]c2ccccc12,"[-0.480108, 0.333538, -0.161891, -0.067227, 0.072426, -0.030507, -0.311948, 0.182633, -0.192789, -0.103638, -0.122481, -0.132594, -0.03183, 0.130294, 0.143587, 0.328569, 0.122622, 0.106312, 0.105329, 0.109705]"
CCC(C)N1C(=O)c2ccccc2NC1c1ccccn1,"[-0.324253, -0.129777, 0.18827, -0.390417, -0.265768, 0.486583, -0.54864, -0.149676, -0.075602, -0.133641, -0.068414, -0.197014, 0.229961, -0.453984, 0.186834, 0.180692, -0.172245, -0.028206, -0.14605, 0.101368, -0.344889, 0.101681, 0.093218, 0.096682, 0.083983, 0.07648, 0.042164, 0.105207, 0.113201, 0.123348, 0.109424, 0.106786, 0.105598, 0.12395, 0.273412, 0.045032, 0.126876, 0.115828, 0.122326, 0.089673]"
CCc1ccnc(I)c1OC1CC1,"[-0.31839, -0.110248, 0.075339, -0.194348, 0.097343, -0.331108, 0.099166, -0.0802, 0.12182, -0.248144, 0.160513, -0.266932, -0.278546, 0.104321, 0.103397, 0.108287, 0.086439, 0.088957, 0.127994, 0.090924, 0.070847, 0.131078, 0.117223, 0.119462, 0.124807]"
CC1=CC(C)=NC(=O)C1CNC(=O)C1=C(C)N(C(C)C)C(C)C1,"[-0.394759, 0.23995, -0.325428, 0.433761, -0.420394, -0.538034, 0.575646, -0.530573, -0.194536, 0.034813, -0.416279, 0.515586, -0.597767, -0.266195, 0.26579, -0.406843, -0.22169, 0.215932, -0.396696, -0.385917, 0.188313, -0.393568, -0.182988, 0.124749, 0.123723, 0.145005, 0.129438, 0.14052, 0.143911, 0.136197, 0.120998, 0.096817, 0.078317, 0.280568, 0.144858, 0.126487, 0.13088, 0.047737, 0.112953, 0.111663, 0.118234, 0.112025, 0.117904, 0.113318, 0.044365, 0.106987, 0.114049, 0.116963, 0.079357, 0.083852]"
CNS(=O)(=O)c1c(Cl)csc1C(=O)OC,"[-0.154795, -0.484415, 1.180047, -0.579102, -0.572042, -0.175003, 0.138342, -0.075298, -0.245801, 0.216771, -0.119596, 0.580988, -0.486247, -0.251483, -0.126209, 0.115207, 0.093878, 0.103078, 0.317414, 0.185685, 0.115189, 0.109501, 0.11389]"
CCOC(=O)N(c1ccccc1)c1cc(=O)n2ccccc2n1,"[-0.362619, 0.129954, -0.301998, 0.685106, -0.561015, -0.282197, 0.192909, -0.170098, -0.084069, -0.111432, -0.081691, -0.166415, 0.413033, -0.438124, 0.517049, -0.562723, -0.095188, 0.047082, -0.162942, -0.018179, -0.196243, 0.367743, -0.504362, 0.115904, 0.11547, 0.117547, 0.070077, 0.068881, 0.124287, 0.108417, 0.105704, 0.106128, 0.126012, 0.1634, 0.124316, 0.13457, 0.118009, 0.147698]"
CC1(C)CNCc2c3c(cc(Br)c21)OCCO3,"[-0.39378, 0.19482, -0.379916, -0.041143, -0.418703, -0.002726, -0.033504, 0.077761, 0.154729, -0.258882, 0.064849, -0.11968, -0.039257, -0.233362, 0.012741, 0.015377, -0.231995, 0.104366, 0.108804, 0.10893, 0.099015, 0.110407, 0.099808, 0.076983, 0.04465, 0.255123, 0.052858, 0.078225, 0.143375, 0.079321, 0.095829, 0.079013, 0.095968]"
O=c1cc(-c2ccccc2)ncn1C1CCNCC1,"[-0.571987, 0.51969, -0.364056, 0.266615, 0.028448, -0.127345, -0.094936, -0.095099, -0.0954, -0.119578, -0.44243, 0.227247, -0.137648, 0.134088, -0.220809, 0.02088, -0.441556, 0.015668, -0.214082, 0.156611, 0.109878, 0.106867, 0.1062, 0.107684, 0.111259, 0.085108, 0.076318, 0.087627, 0.091563, 0.069224, 0.067959, 0.231152, 0.054792, 0.059919, 0.098988, 0.09114]"
O=S1(=O)CCCN1Cc1nnc(-c2ccccc2F)o1,"[-0.57716, 1.176838, -0.590514, -0.304812, -0.128213, -0.024843, -0.311039, -0.10915, 0.364572, -0.297894, -0.293772, 0.350639, -0.129258, -0.067789, -0.119219, -0.042263, -0.228754, 0.289396, -0.14254, -0.213857, 0.155298, 0.147302, 0.104839, 0.090818, 0.093999, 0.072993, 0.133645, 0.102328, 0.119553, 0.117039, 0.112559, 0.14926]"
CN(c1cccc(F)n1)C1C2CCOC2C1(C)C,"[-0.214359, -0.136695, 0.357832, -0.27045, 0.011544, -0.334649, 0.461512, -0.180235, -0.506241, 0.02628, -0.100863, -0.196653, 0.066539, -0.332546, 0.111174, 0.142332, -0.367261, -0.391412, 0.109983, 0.114091, 0.094415, 0.120507, 0.110389, 0.147852, 0.064694, 0.082423, 0.085818, 0.089194, 0.057414, 0.066638, 0.043385, 0.10711, 0.115844, 0.1196, 0.103929, 0.112504, 0.108362]"
CC(CN1CCNCC1)C(O)c1c(O)cc(O)cc1O,"[-0.353243, -0.011909, -0.065999, -0.204493, -0.064234, -0.017352, -0.435703, -0.017192, -0.06245, 0.221946, -0.527838, -0.29723, 0.339097, -0.484931, -0.466688, 0.377332, -0.503509, -0.406704, 0.338742, -0.506631, 0.105655, 0.110248, 0.106078, 0.061516, 0.051401, 0.069324, 0.043559, 0.072829, 0.065152, 0.067292, 0.236444, 0.066143, 0.068219, 0.074568, 0.046828, 0.040473, 0.387344, 0.402011, 0.140966, 0.407337, 0.155806, 0.369798]"
O=C(CC1OCCc2ccsc21)N1CCCC(n2cncn2)C1,"[-0.552113, 0.524634, -0.32782, 0.203998, -0.298502, 0.069582, -0.197745, 0.057554, -0.171874, -0.194688, 0.053897, -0.113583, -0.171266, -0.033076, -0.145165, -0.187622, 0.073623, 0.114983, 0.083575, -0.432702, 0.142599, -0.341895, -0.089711, 0.116684, 0.127887, 0.048202, 0.0684, 0.053238, 0.09935, 0.091495, 0.130439, 0.150471, 0.086601, 0.0752, 0.086451, 0.091423, 0.084717, 0.096786, 0.087943, 0.131485, 0.120029, 0.081046, 0.105469]"
CN1CCCC1C(O)(c1ccccc1)c1ccccc1,"[-0.226296, -0.179067, -0.02169, -0.140072, -0.171073, 0.029637, 0.219365, -0.55299, 0.037318, -0.121671, -0.100718, -0.111702, -0.097027, -0.13676, 0.024129, -0.136927, -0.09294, -0.111965, -0.097023, -0.125931, 0.097292, 0.091324, 0.0778, 0.045403, 0.06796, 0.079802, 0.072273, 0.082885, 0.084862, 0.048533, 0.351564, 0.115063, 0.102643, 0.10088, 0.100261, 0.097894, 0.094383, 0.099542, 0.099822, 0.101809, 0.101409]"
N#CCC1c2ccccc2CCN1C(=O)Nc1ccc(Cl)cc1,"[-0.475512, 0.340114, -0.225521, 0.114397, -0.013744, -0.129155, -0.100105, -0.091161, -0.157091, 0.071304, -0.18637, -0.005344, -0.256913, 0.618119, -0.578806, -0.447822, 0.247907, -0.188676, -0.146999, 0.133644, -0.154051, -0.141626, -0.171913, 0.133198, 0.143319, 0.07923, 0.113098, 0.1089, 0.103673, 0.109774, 0.108817, 0.095454, 0.074887, 0.068436, 0.291392, 0.126076, 0.127449, 0.128592, 0.133032]"
CN(C)c1ccc(OC2CC2)c(I)n1,"[-0.214754, -0.119787, -0.222087, 0.316394, -0.216713, -0.143537, 0.159576, -0.244873, 0.164041, -0.258963, -0.276933, 0.111189, -0.107502, -0.377994, 0.102002, 0.104229, 0.090143, 0.102874, 0.091187, 0.111405, 0.12923, 0.129796, 0.071207, 0.131449, 0.118734, 0.128466, 0.121221]"
S=c1n(N)c([C@@H](NC(=O)c2ccccc2)C(C)C)n[nH]1,"[-0.58471, 0.277516, 0.064176, -0.514477, 0.209628, 0.067417, -0.435315, 0.539358, -0.548282, -0.04342, -0.114761, -0.093625, -0.09073, -0.089987, -0.106122, 0.084504, -0.361282, -0.366121, -0.297972, -0.165212, 0.298214, 0.302124, 0.084403, 0.289736, 0.105806, 0.109492, 0.107412, 0.109067, 0.11627, 0.059179, 0.11126, 0.109968, 0.107048, 0.116977, 0.107907, 0.101288, 0.333269]"
COc1cc(-c2nccs2)cc(N)c1OC(C)C(=O)O,"[-0.129242, -0.189353, 0.179744, -0.311686, 0.071262, 0.167561, -0.355615, 0.031453, -0.230549, 0.044933, -0.288488, 0.239224, -0.642334, 0.02189, -0.261385, 0.125302, -0.398351, 0.632868, -0.521314, -0.546777, 0.099636, 0.108149, 0.100467, 0.120491, 0.113054, 0.162375, 0.120338, 0.303443, 0.331236, 0.075223, 0.133109, 0.139703, 0.129654, 0.423982]"
ClC(c1nc(SC)nc(N)c1C)c1ccccc1,"[-0.172427, 0.03093, 0.203366, -0.462503, 0.361749, -0.066484, -0.342397, -0.513498, 0.445338, -0.652907, -0.097607, -0.349219, 0.058833, -0.138316, -0.089186, -0.102802, -0.093699, -0.125433, 0.110718, 0.135839, 0.134851, 0.151048, 0.344016, 0.347817, 0.118554, 0.114025, 0.117679, 0.105899, 0.107329, 0.104767, 0.107101, 0.10662]"
Cc1nc(C(NC(=O)N2C(C)CCCC2C)c2ccccc2)n[nH]1,"[-0.425529, 0.408262, -0.5124, 0.281296, 0.072668, -0.494482, 0.619646, -0.617046, -0.280111, 0.190248, -0.391822, -0.184292, -0.110773, -0.175096, 0.187108, -0.394762, 0.054515, -0.136524, -0.096009, -0.110227, -0.094805, -0.133769, -0.341784, -0.193197, 0.151397, 0.142501, 0.142726, 0.097187, 0.271227, 0.053096, 0.111249, 0.116757, 0.108946, 0.08598, 0.073026, 0.06644, 0.068894, 0.085344, 0.073573, 0.04284, 0.118902, 0.108552, 0.11345, 0.112287, 0.103909, 0.10202, 0.101966, 0.09967, 0.326942]"
CC1(C)C(CN)C1c1cccc(Br)c1,"[-0.376743, 0.189734, -0.377455, -0.145915, 0.065164, -0.693636, -0.159473, 0.1272, -0.157194, -0.071178, -0.158729, 0.121301, -0.151811, -0.193782, 0.107702, 0.106767, 0.112984, 0.106095, 0.111285, 0.109708, 0.086237, 0.057264, 0.059617, 0.278075, 0.277447, 0.101583, 0.108829, 0.108556, 0.123313, 0.127057]"
Brc1occc1CCN1CCNCC1,"[-0.066376, 0.115858, -0.153291, 0.035926, -0.250011, 0.00285, -0.175771, -0.030432, -0.215866, -0.046546, 0.00054, -0.444483, -0.010165, -0.05232, 0.119109, 0.151858, 0.093055, 0.082552, 0.057002, 0.069094, 0.077578, 0.057479, 0.048385, 0.050148, 0.243797, 0.075186, 0.062649, 0.054219, 0.047977]"
CN1CCN(c2ccc(-c3nccn3C3CNCC3O)cc2)CC1,"[-0.224896, -0.176601, -0.056946, -0.0545, -0.172836, 0.187595, -0.203837, -0.101347, -0.023212, 0.243984, -0.450911, -0.040259, -0.160638, -0.050534, 0.020202, -0.040381, -0.434442, -0.066789, 0.198133, -0.544994, -0.098519, -0.203429, -0.047744, -0.058107, 0.070174, 0.095604, 0.097382, 0.058313, 0.073831, 0.073375, 0.085786, 0.116357, 0.113549, 0.116565, 0.125339, 0.069669, 0.074349, 0.089786, 0.24095, 0.062641, 0.088484, 0.051749, 0.359826, 0.105544, 0.11102, 0.059986, 0.07487, 0.064535, 0.081325]"
Cc1c(F)ccc(-c2cc(C(=O)O)[nH]c(=O)n2)c1F,"[-0.339233, -0.075595, 0.274323, -0.143399, -0.24546, -0.053364, -0.125301, 0.334024, -0.285239, 0.158706, 0.61559, -0.522929, -0.51339, -0.368371, 0.685359, -0.600875, -0.486556, 0.232427, -0.127115, 0.125434, 0.127154, 0.129489, 0.14738, 0.126128, 0.145738, 0.442878, 0.342198]"
Cc1[nH]c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c1C,"[-0.373453, 0.134585, -0.427073, 0.628733, -0.607643, -0.371343, 1.16259, -0.55143, -0.553605, -0.128454, -0.044163, -0.156165, 0.188785, -0.119483, -0.151352, -0.011152, 0.104397, -0.379305, 0.125568, 0.133776, 0.125292, 0.34063, 0.129912, 0.141557, 0.13923, 0.130331, 0.12894, 0.12619, 0.134106]"
CCOc1ccc(F)c(C(=O)NC(C)(CC)c2nccs2)c1F,"[-0.362062, 0.117506, -0.230678, 0.126158, -0.188076, -0.21857, 0.275148, -0.153398, -0.275496, 0.574471, -0.526615, -0.463548, 0.284419, -0.400698, -0.157231, -0.320186, 0.113041, -0.343371, 0.02371, -0.230191, 0.079109, 0.196436, -0.121058, 0.117865, 0.113014, 0.118564, 0.061813, 0.061138, 0.128551, 0.144049, 0.304034, 0.125458, 0.129514, 0.128669, 0.090683, 0.089245, 0.109895, 0.102812, 0.100183, 0.112584, 0.163109]"
Cc1noc(C=Cc2ccccc2OCCN2CCCCC2)n1,"[-0.41112, 0.404409, -0.31151, -0.102161, 0.410557, -0.227161, -0.025102, -0.020879, -0.106991, -0.116941, -0.062418, -0.206632, 0.228924, -0.282464, 0.055436, -0.064325, -0.231949, -0.030972, -0.151246, -0.115791, -0.15511, -0.030005, -0.508276, 0.146491, 0.149738, 0.149476, 0.139595, 0.114976, 0.109388, 0.107199, 0.108337, 0.12873, 0.06421, 0.078323, 0.050797, 0.078859, 0.061862, 0.05817, 0.071398, 0.073933, 0.06613, 0.063656, 0.075784, 0.054946, 0.062438, 0.047294]"
CCOC(=O)C1=C(C)NC(=O)C(C#N)C1c1ccco1,"[-0.364982, 0.126078, -0.301874, 0.595835, -0.522691, -0.260856, 0.28464, -0.405666, -0.418806, 0.571233, -0.51961, -0.147276, 0.31271, -0.429293, -0.031669, 0.170787, -0.234709, -0.201765, 0.028908, -0.156493, 0.115512, 0.115088, 0.118617, 0.062745, 0.063302, 0.139324, 0.140904, 0.136284, 0.336765, 0.151894, 0.11263, 0.1478, 0.147045, 0.11759]"
COc1ccc(OC)c2c(SC(CC(=O)O)C(=O)O)cc(C)nc12,"[-0.12696, -0.200206, 0.164949, -0.194226, -0.231034, 0.200532, -0.198471, -0.135968, -0.100506, 0.091135, -0.108909, -0.102459, -0.289212, 0.699775, -0.561109, -0.547897, 0.662209, -0.542019, -0.549751, -0.216468, 0.329166, -0.40762, -0.369828, 0.116695, 0.08922, 0.092508, 0.089623, 0.131948, 0.124591, 0.107503, 0.096981, 0.099891, 0.129477, 0.15126, 0.128317, 0.435328, 0.42215, 0.129748, 0.131573, 0.129713, 0.128347]"
COc1cc2c(c(OC)c1)C(N)CC(C(=O)O)C2,"[-0.130981, -0.212758, 0.292278, -0.347975, 0.120532, -0.176101, 0.244289, -0.192642, -0.132222, -0.381069, 0.203065, -0.734111, -0.188399, -0.110793, 0.672768, -0.566202, -0.562399, -0.180612, 0.096347, 0.096225, 0.107717, 0.119275, 0.10955, 0.100079, 0.099653, 0.136905, 0.04724, 0.281409, 0.284772, 0.094942, 0.089397, 0.102386, 0.425998, 0.096568, 0.094867]"
Cc1ccc(S(=O)(=O)N2CCN(C(C)(C)CN)CC2)cc1,"[-0.384127, 0.190526, -0.153, -0.070909, -0.119847, 1.110121, -0.583528, -0.592499, -0.328525, -0.030117, -0.048006, -0.2692, 0.272061, -0.410491, -0.407641, 0.001218, -0.667182, -0.034506, -0.02933, -0.068548, -0.158811, 0.12306, 0.125011, 0.127643, 0.121015, 0.122829, 0.09759, 0.075083, 0.084492, 0.06096, 0.113616, 0.114783, 0.119706, 0.112165, 0.104675, 0.119452, 0.033518, 0.058962, 0.279951, 0.26427, 0.055024, 0.082253, 0.071711, 0.071035, 0.123291, 0.120245]"
O=S(=O)(NCC(O)(c1ccccc1)C(F)(F)F)c1ccccc1,"[-0.568521, 1.164869, -0.558697, -0.544538, -0.048499, 0.104154, -0.514262, 0.02206, -0.134984, -0.090436, -0.098678, -0.095198, -0.115097, 0.672695, -0.231347, -0.233016, -0.243843, -0.126177, -0.06333, -0.080293, -0.069976, -0.087113, -0.082404, 0.328834, 0.10569, 0.10214, 0.353975, 0.109391, 0.105276, 0.104799, 0.105563, 0.120285, 0.116153, 0.117155, 0.112927, 0.116129, 0.124313]"
O=C1N(C(=O)C)[C@H](/C(=C/c2ccccc2)C)[C@@H]1OC,"[-0.451165, 0.492884, -0.271322, 0.619688, -0.524112, -0.483197, 0.01205, 0.104124, -0.217934, 0.116893, -0.149663, -0.09492, -0.108581, -0.093941, -0.143985, -0.375061, 0.021611, -0.217447, -0.132103, 0.156525, 0.159081, 0.145212, 0.074681, 0.109122, 0.10854, 0.104492, 0.104623, 0.104114, 0.103464, 0.11812, 0.126673, 0.119034, 0.085768, 0.090361, 0.10629, 0.080078]"
CN1CCN(C(=NO)c2ccc(Oc3ccc(Cl)cc3)nc2)CC1,"[-0.231843, -0.186043, -0.04911, -0.045789, -0.181339, 0.235136, -0.29057, -0.397241, -0.057983, -0.041355, -0.249291, 0.426194, -0.267265, 0.252784, -0.172618, -0.135133, 0.142574, -0.147882, -0.13656, -0.174036, -0.421018, 0.106758, -0.051412, -0.043474, 0.075606, 0.101674, 0.096549, 0.087953, 0.06155, 0.057438, 0.075858, 0.376701, 0.118281, 0.144706, 0.138865, 0.130331, 0.129842, 0.140189, 0.098381, 0.08579, 0.069647, 0.059713, 0.067442]"
O=C(O)c1ncc(Br)c(Cl)c1Br,"[-0.510688, 0.619584, -0.511722, 0.051756, -0.289878, 0.074804, 0.025552, -0.042208, 0.098912, -0.042544, 0.023234, -0.015659, 0.400551, 0.118307]"
O=c1cc(-c2ccccc2Cl)sc2nncn12,"[-0.487753, 0.555152, -0.306768, 0.089997, -0.014216, -0.107873, -0.097004, -0.059776, -0.15118, 0.120029, -0.106369, 0.085915, 0.207815, -0.288873, -0.222958, 0.103953, -0.127747, 0.169998, 0.125176, 0.117138, 0.11797, 0.133428, 0.143948]"
Cc1cc(Cl)cnc1I,"[-0.369743, 0.127934, -0.165402, 0.111824, -0.114064, 0.031054, -0.300792, 0.131756, -0.098733, 0.12996, 0.128998, 0.128768, 0.144783, 0.113655]"
CC(=O)NC(c1nc(C)c(CCO)s1)C(C)C,"[-0.479259, 0.63173, -0.583972, -0.464289, 0.085446, 0.154812, -0.393618, 0.210229, -0.379097, -0.063031, -0.170216, 0.125794, -0.5583, -0.032821, 0.083644, -0.369943, -0.358263, 0.149385, 0.141871, 0.149656, 0.291365, 0.090027, 0.134078, 0.121046, 0.121351, 0.104156, 0.100354, 0.044234, 0.041793, 0.372553, 0.056605, 0.114369, 0.11043, 0.100074, 0.106011, 0.1061, 0.105697]"
N1=C2\C(=CC=CC=C2)NCCC/N=C2\C(=CC=CC=C2)NCCC/1,"[-0.353827, 0.233021, 0.170936, -0.262676, -0.075295, -0.148201, -0.072705, -0.200034, -0.374009, 0.00582, -0.167764, 0.03106, -0.359298, 0.228833, 0.158001, -0.246325, -0.078824, -0.129873, -0.080157, -0.188909, -0.382615, 0.024322, -0.168626, 0.007959, 0.117621, 0.094915, 0.094188, 0.103612, 0.117517, 0.278005, 0.058314, 0.0702, 0.07977, 0.081328, 0.071665, 0.044948, 0.119745, 0.094918, 0.09645, 0.105652, 0.122004, 0.26386, 0.043763, 0.066755, 0.084819, 0.086043, 0.082452, 0.050641]"
COC(=O)C(c1ccccc1)S(=O)(=O)N1CCOCC1,"[-0.125144, -0.242048, 0.607162, -0.501746, -0.320403, 0.085823, -0.129106, -0.094605, -0.096002, -0.084637, -0.129134, 1.126136, -0.566406, -0.550183, -0.303704, -0.061042, 0.040199, -0.296272, 0.044158, -0.059938, 0.110614, 0.108078, 0.114329, 0.14545, 0.107836, 0.108082, 0.107179, 0.108562, 0.122244, 0.102412, 0.079638, 0.056082, 0.08482, 0.049801, 0.085139, 0.08609, 0.080537]"
O=C(OC(=Cn1ccccc1=O)N1CCCC1)c1ccc(Cl)cc1,"[-0.508775, 0.580313, -0.288624, 0.28459, -0.186903, -0.037201, 0.048244, -0.222631, -0.010891, -0.282355, 0.494127, -0.579611, -0.224908, -0.015613, -0.136679, -0.146676, -0.015845, -0.080509, -0.061192, -0.159273, 0.173842, -0.123408, -0.162004, -0.06501, 0.140874, 0.10623, 0.124927, 0.114862, 0.139491, 0.079805, 0.055851, 0.074269, 0.076194, 0.070023, 0.077895, 0.078269, 0.064018, 0.125568, 0.137838, 0.137573, 0.123305]"
CNC(C)(C)COc1ccccc1Br,"[-0.171287, -0.447739, 0.310688, -0.419235, -0.399296, -0.015388, -0.224813, 0.216657, -0.214348, -0.073771, -0.120193, -0.124053, 0.005022, -0.113872, 0.066582, 0.095786, 0.091528, 0.238901, 0.115566, 0.109085, 0.120754, 0.11342, 0.115991, 0.118166, 0.07, 0.06754, 0.128989, 0.105897, 0.111801, 0.121621]"
Cc1nc(SCC(N)=O)n(-c2ccccc2)c1C,"[-0.36774, 0.159129, -0.482934, 0.208393, -0.079627, -0.278325, 0.659551, -0.710466, -0.590545, -0.094044, 0.177817, -0.174729, -0.071923, -0.108037, -0.077843, -0.168544, 0.072783, -0.372871, 0.114585, 0.116776, 0.13002, 0.139255, 0.144549, 0.343695, 0.363229, 0.118045, 0.111021, 0.108444, 0.109737, 0.125241, 0.116931, 0.134584, 0.123841]"
CC(C)(C)OC(=O)N1CC=CCC1c1cccnc1,"[-0.437504, 0.458297, -0.438381, -0.422654, -0.368249, 0.671874, -0.587092, -0.261783, 0.004861, -0.147919, -0.099261, -0.166824, 0.103869, 0.008642, -0.090318, -0.144409, 0.08129, -0.346945, 0.050147, 0.128351, 0.120461, 0.122916, 0.124898, 0.121588, 0.130412, 0.120715, 0.119463, 0.120618, 0.065592, 0.094124, 0.106658, 0.101341, 0.106129, 0.093909, 0.05688, 0.112644, 0.116906, 0.080737, 0.088014]"
O=C1c2ccccc2S(=O)(=O)N1CS(=O)(=O)O,"[-0.47389, 0.499304, -0.04662, -0.062591, -0.063722, -0.058473, -0.057231, -0.115436, 1.140722, -0.520291, -0.533037, -0.316422, -0.179551, 1.277204, -0.563738, -0.598725, -0.638348, 0.133095, 0.122944, 0.121436, 0.131316, 0.162469, 0.171834, 0.46775]"
Cc1cccc(Cl)c1S(=O)(=O)N(C)CCF,"[-0.383913, 0.193863, -0.165605, -0.040786, -0.172713, 0.161426, -0.089868, -0.232636, 1.093564, -0.545032, -0.563743, -0.251975, -0.22027, -0.068037, 0.094628, -0.198156, 0.124887, 0.118795, 0.140509, 0.118774, 0.118419, 0.135605, 0.126175, 0.087198, 0.113853, 0.092839, 0.083248, 0.068839, 0.060109]"
O=c1c2ccccc2c2ccccc2c(=O)n1CCO,"[-0.486043, 0.513141, -0.085859, -0.09631, -0.092809, -0.076851, -0.129979, 0.042613, 0.047185, -0.129831, -0.074348, -0.094061, -0.092422, -0.089818, 0.514187, -0.472658, -0.252847, -0.064512, 0.106306, -0.579659, 0.119297, 0.115577, 0.112827, 0.114963, 0.115263, 0.110378, 0.11532, 0.118497, 0.100792, 0.105619, 0.043726, 0.070136, 0.352182]"
COP(=O)(O)COCCn1cnc2c(N)ncnc12,"[-0.097205, -0.405236, 1.270971, -0.822265, -0.689251, -0.252019, -0.228374, 0.03282, -0.056572, -0.050525, 0.130717, -0.436553, -0.05361, 0.440741, -0.629211, -0.535055, 0.26876, -0.496798, 0.255511, 0.11075, 0.102915, 0.104942, 0.462221, 0.141238, 0.137795, 0.078106, 0.07299, 0.116918, 0.101758, 0.131681, 0.353559, 0.357285, 0.080997]"
C/C(CC1C=Cc2ccc(C(=O)O)c(O)c2N1)=C1/C=CC(=O)C(O)=C1,"[-0.388173, 0.187315, -0.259469, 0.182135, -0.135123, -0.127885, 0.033733, -0.16883, -0.10937, -0.218418, 0.657324, -0.570035, -0.524521, 0.236766, -0.473789, 0.086452, -0.388069, -0.00644, -0.062649, -0.234711, 0.362137, -0.509807, 0.194442, -0.472575, -0.253482, 0.124816, 0.13992, 0.129668, 0.10252, 0.108005, 0.056659, 0.108941, 0.121426, 0.115422, 0.114885, 0.425983, 0.387047, 0.278857, 0.094769, 0.135322, 0.390222, 0.128581]"
COc1c(C#N)cnc2ccc(C(F)(F)F)cc12,"[-0.128553, -0.219541, 0.248775, -0.106476, 0.290768, -0.423703, 0.117957, -0.361847, 0.228244, -0.138011, -0.062033, -0.121839, 0.762588, -0.255253, -0.25011, -0.246931, -0.082189, -0.067457, 0.100447, 0.102791, 0.11996, 0.108061, 0.134616, 0.127457, 0.122276]"
OC1CCCC2=c3cc(C(F)(F)F)ccc3=NC12,"[-0.5731, 0.246096, -0.194517, -0.117598, -0.173125, 0.093858, -0.065378, -0.078826, -0.14811, 0.763258, -0.255616, -0.252847, -0.256092, -0.069078, -0.147703, 0.241167, -0.477247, 0.022344, 0.376515, 0.03611, 0.082788, 0.10085, 0.077302, 0.082262, 0.106166, 0.09776, 0.123272, 0.117707, 0.128188, 0.113593]"
O=C(CSc1n[nH]c(=O)n1C1CC1)c1cc(-c2ccccc2)no1,"[-0.42054, 0.448713, -0.27173, -0.016573, 0.199546, -0.326257, -0.274499, 0.592384, -0.601741, -0.198555, 0.115351, -0.238507, -0.2562, 0.097065, -0.23782, 0.167374, 0.035007, -0.117855, -0.092982, -0.085909, -0.091853, -0.113073, -0.221523, -0.043622, 0.153132, 0.152604, 0.335139, 0.079057, 0.126189, 0.13471, 0.12641, 0.123443, 0.172612, 0.109879, 0.108576, 0.108361, 0.11206, 0.11163]"
Clc1cc2c(cc1)NS(=O)(=O)NC2(C#CC(C)C)C1CC1,"[-0.144375, 0.13177, -0.166547, -0.06504, 0.226508, -0.177814, -0.14229, -0.550348, 1.332585, -0.574714, -0.583843, -0.60494, 0.313408, -0.193475, -0.06959, 0.158617, -0.352173, -0.359271, -0.099184, -0.220446, -0.226632, 0.121242, 0.127285, 0.13075, 0.357653, 0.343929, 0.073103, 0.110186, 0.111028, 0.110388, 0.109252, 0.113011, 0.111007, 0.101174, 0.105975, 0.115732, 0.117332, 0.108746]"
O=c1n(C)c(C(NC(=O)C(=O)N(C)C)(C)C)nc(C(=O)NC)c1O,"[-0.539144, 0.395592, -0.060508, -0.219358, 0.242326, 0.302541, -0.436734, 0.449657, -0.487866, 0.343283, -0.544861, -0.012053, -0.228862, -0.231941, -0.410445, -0.406758, -0.37074, 0.01039, 0.518045, -0.540833, -0.367952, -0.156353, 0.103814, -0.439031, 0.121567, 0.11704, 0.12919, 0.302485, 0.122013, 0.108183, 0.109011, 0.107003, 0.108794, 0.110763, 0.13284, 0.119769, 0.125813, 0.128407, 0.124215, 0.127001, 0.289347, 0.112891, 0.092985, 0.098797, 0.399677]"
O=C1N(c2ccccc2)C(=O)CC1N(O)C(=O)CCCCCC,"[-0.475004, 0.488552, -0.255242, 0.19885, -0.168848, -0.083833, -0.105138, -0.084952, -0.171638, 0.567593, -0.49283, -0.328786, -0.018069, -0.075344, -0.420301, 0.51995, -0.498916, -0.266863, -0.110788, -0.124749, -0.126977, -0.072085, -0.33139, 0.123442, 0.108794, 0.107333, 0.110105, 0.128467, 0.151287, 0.152784, 0.118807, 0.375138, 0.118298, 0.119397, 0.075679, 0.075473, 0.067645, 0.06711, 0.066929, 0.063304, 0.05616, 0.059766, 0.097369, 0.095524, 0.097997]"
CC(=O)N1CC(CC(=O)O)c2cccc(Br)c21,"[-0.483333, 0.596193, -0.557511, -0.209104, -0.051605, 0.00268, -0.309705, 0.703885, -0.576624, -0.549161, 0.01755, -0.139531, -0.086239, -0.141621, 0.027895, -0.095895, 0.089174, 0.13557, 0.153004, 0.159472, 0.096734, 0.087134, 0.084651, 0.134355, 0.12935, 0.4317, 0.117291, 0.11031, 0.123379]"
O=C(N1C(C#N)CCC1)/C(N)=C/C(=O)N1Cc2c(cccc2)C1,"[-0.530015, 0.447341, -0.184563, 0.112959, 0.272192, -0.44541, -0.17088, -0.133228, -0.017074, 0.255437, -0.589968, -0.465593, 0.525061, -0.576527, -0.193941, -0.057207, 0.04164, 0.045182, -0.144756, -0.104288, -0.104406, -0.147642, -0.055433, 0.108319, 0.106087, 0.101488, 0.086017, 0.094672, 0.076346, 0.07564, 0.343887, 0.333294, 0.13219, 0.077483, 0.085566, 0.112308, 0.102765, 0.101921, 0.113221, 0.089385, 0.080529]"
FC1=C[C@H](n2c(=O)nc(NC(=O)c3ccccc3)cc2)O[C@H](C)C1=O,"[-0.126725, 0.179674, -0.267303, 0.289197, -0.178821, 0.636201, -0.569377, -0.525506, 0.483229, -0.432339, 0.566827, -0.47894, -0.057866, -0.106945, -0.088859, -0.092724, -0.08685, -0.119253, -0.358445, 0.127006, -0.332702, 0.158636, -0.381736, 0.326335, -0.405533, 0.176983, 0.077967, 0.311096, 0.116043, 0.111551, 0.109182, 0.107304, 0.111892, 0.152652, 0.115973, 0.071253, 0.125633, 0.12748, 0.127808]"
CCOC(=O)c1[nH]nc2c1C(C)CCC2C(C)C,"[-0.361999, 0.119103, -0.261508, 0.548466, -0.550776, -0.057302, -0.112349, -0.264833, 0.10375, -0.062957, 0.06879, -0.362224, -0.161543, -0.15122, -0.046266, 0.107098, -0.365272, -0.364793, 0.116617, 0.11588, 0.115814, 0.068885, 0.069456, 0.310096, 0.054886, 0.103759, 0.10414, 0.102628, 0.077647, 0.074455, 0.075171, 0.080676, 0.068865, 0.043106, 0.103265, 0.104253, 0.097067, 0.099503, 0.091144, 0.098518]"
O=C1C(=O)N(CN2CC=CCC2)c2ccc(Br)cc21,"[-0.378231, 0.340883, 0.413634, -0.441247, -0.216397, 0.074801, -0.207793, -0.014626, -0.147676, -0.114513, -0.137269, -0.026745, 0.178174, -0.161305, -0.078346, 0.08312, -0.132989, -0.089166, -0.119034, 0.083159, 0.082786, 0.081377, 0.056871, 0.103469, 0.096271, 0.08275, 0.0853, 0.048382, 0.062922, 0.125338, 0.129647, 0.136453]"
CNc1ccc(C2CN(Cc3cccnc3NC)CCO2)nc1,"[-0.174518, -0.353155, 0.182148, -0.167201, -0.157802, 0.159562, 0.132958, -0.100658, -0.181646, -0.060948, -0.046948, -0.077133, -0.200177, 0.109847, -0.447033, 0.332734, -0.365612, -0.164205, -0.077621, 0.045482, -0.316533, -0.359001, -0.030045, 0.106582, 0.098407, 0.081612, 0.276443, 0.119416, 0.121054, 0.051242, 0.054465, 0.081495, 0.075637, 0.056015, 0.103555, 0.112995, 0.080321, 0.271545, 0.086064, 0.079115, 0.09983, 0.085728, 0.068851, 0.046252, 0.072641, 0.088239]"
Cc1cccc2[nH]c(C(F)(F)F)c(CC(=O)O)c(=O)c12,"[-0.377058, 0.183009, -0.186787, -0.04915, -0.221549, 0.225975, -0.28913, -4.1e-05, 0.741614, -0.236853, -0.241703, -0.228723, -0.077578, -0.309419, 0.711968, -0.564564, -0.555272, 0.378887, -0.48823, -0.163747, 0.127323, 0.110126, 0.130566, 0.113482, 0.112473, 0.128747, 0.323366, 0.135244, 0.14518, 0.421842]"
Clc1nccnc1N1CCCC(c2nc(-c3ccncc3)no2)C1,"[-0.086731, 0.177162, -0.309309, 0.032663, 0.046442, -0.315519, 0.230389, -0.197843, -0.021433, -0.150858, -0.150076, -0.084508, 0.395339, -0.468771, 0.291538, 0.066191, -0.161022, 0.100017, -0.340096, 0.098554, -0.158665, -0.265248, -0.082153, -0.052743, 0.104494, 0.100943, 0.075667, 0.083032, 0.088598, 0.074272, 0.08299, 0.089394, 0.109218, 0.126836, 0.089787, 0.090361, 0.128412, 0.086739, 0.075938]"
CCOC(=O)c1cn2cc(N)cc(C(F)(F)F)c2n1,"[-0.364468, 0.121362, -0.297467, 0.562437, -0.516308, 0.021136, -0.140501, 0.088189, -0.169298, 0.264648, -0.674598, -0.168164, -0.185949, 0.771218, -0.248886, -0.23978, -0.239507, 0.253844, -0.430828, 0.116715, 0.113719, 0.114021, 0.066278, 0.064116, 0.144051, 0.142347, 0.341914, 0.343629, 0.14613]"
O=c1n2c(c(C(=O)Nc3ccccc3)c3c1cccc3)NCC2,"[-0.550378, 0.481549, -0.158313, 0.335542, -0.348986, 0.563541, -0.549217, -0.42145, 0.251577, -0.203033, -0.078751, -0.135314, -0.080091, -0.215473, 0.113718, -0.123525, -0.078056, -0.131299, -0.060822, -0.171029, -0.387513, 0.017419, -0.02779, 0.296724, 0.128262, 0.105977, 0.103268, 0.104165, 0.121855, 0.110402, 0.108437, 0.1062, 0.105448, 0.318381, 0.08007, 0.077813, 0.095946, 0.094746]"
O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"[-0.489527, 0.635192, -0.522328, -0.079567, -0.03093, 0.640294, -0.482635, -0.540782, -0.062765, 0.639812, -0.509519, -0.51655, -0.016975, 0.649665, -0.525509, -0.537561, -0.058749, 0.642572, -0.512483, -0.523966, -0.012168, 0.650964, -0.528167, -0.527888, 0.392945, 0.456024, 0.444098, 0.44184, 0.446092, 0.438574]"
COc1ccc2c(c1O)C(c1c(O)cccc1F)NCC2,"[-0.12635, -0.219738, 0.11523, -0.212151, -0.177392, 0.062809, -0.112648, 0.175896, -0.456959, 0.144165, -0.211611, 0.309272, -0.48708, -0.251858, -0.048013, -0.286831, 0.289216, -0.148702, -0.446092, 0.019302, -0.193524, 0.097557, 0.107382, 0.09483, 0.116805, 0.10622, 0.387765, 0.060543, 0.356282, 0.128254, 0.107679, 0.134561, 0.253154, 0.070285, 0.067406, 0.084159, 0.090178]"
COC(C)(C)C1Oc2cc(C)c(O)c(C)c2C1=O,"[-0.120412, -0.301581, 0.342205, -0.433466, -0.440068, -0.006062, -0.247568, 0.246094, -0.275356, 0.081058, -0.373477, 0.150174, -0.480262, 0.094881, -0.353136, -0.231141, 0.402394, -0.456432, 0.079914, 0.080328, 0.100178, 0.128073, 0.124962, 0.127255, 0.126127, 0.130745, 0.121773, 0.106011, 0.141482, 0.121463, 0.137293, 0.122847, 0.388576, 0.122911, 0.121015, 0.121202]"
O=S(=O)(c1ccc2c(c1)OCO2)N1CCc2ncsc2C1,"[-0.565898, 1.108686, -0.561191, -0.118812, -0.089475, -0.188788, 0.177402, 0.163752, -0.188874, -0.24608, 0.221202, -0.242841, -0.312331, -0.004828, -0.19906, 0.169231, -0.351873, 0.013061, 0.031808, -0.076854, -0.013244, 0.125829, 0.146444, 0.149986, 0.080517, 0.081201, 0.06881, 0.090045, 0.112958, 0.101992, 0.139966, 0.080141, 0.097118]"
Fc1c(=O)n(C(=O)C)c(=O)n(C(=O)c2c(C)cccc2)c1,"[-0.109094, 0.07704, 0.459998, -0.466584, -0.340268, 0.671141, -0.45148, -0.501231, 0.621704, -0.507888, -0.219019, 0.535535, -0.428896, -0.128757, 0.159264, -0.386071, -0.155977, -0.070616, -0.101315, -0.099363, -0.050837, 0.159905, 0.179849, 0.160853, 0.133844, 0.124969, 0.126786, 0.117418, 0.110876, 0.115092, 0.116145, 0.146977]"
S(=O)(=O)(c1c(-n2cncc2)c(C)c(C)c(C(=O)N=C(N)N)c1)C,"[1.149741, -0.586694, -0.593893, -0.1908, 0.122919, -0.051811, 0.119696, -0.402626, -0.043867, -0.119811, 0.042772, -0.36687, 0.130443, -0.371447, -0.084885, 0.577161, -0.544704, -0.679173, 0.705278, -0.709022, -0.707547, -0.08137, -0.517582, 0.130123, 0.12041, 0.135035, 0.127837, 0.120283, 0.129759, 0.114133, 0.131056, 0.130706, 0.351165, 0.359992, 0.35334, 0.348927, 0.115465, 0.164451, 0.191321, 0.180091]"
O=C(Cc1ncon1)Nc1cc(Cl)cc(Cl)c1,"[-0.547673, 0.606635, -0.331235, 0.371193, -0.44791, 0.238764, -0.053964, -0.273057, -0.412869, 0.286527, -0.282181, 0.198984, -0.114486, -0.258103, 0.200437, -0.115783, -0.277516, 0.150517, 0.165726, 0.149684, 0.321402, 0.128448, 0.15242, 0.14404]"
S(=O)(=O)(N1C(=O)NCC1c1ccccc1)c1ccc(C)cc1,"[1.150468, -0.53804, -0.552883, -0.413955, 0.658622, -0.593581, -0.463478, -0.003227, 0.098786, 0.028123, -0.132967, -0.092213, -0.098814, -0.088788, -0.129725, -0.135306, -0.061714, -0.15293, 0.186562, -0.3833, -0.157894, -0.060078, 0.336264, 0.077286, 0.083192, 0.076845, 0.112124, 0.102561, 0.100928, 0.102522, 0.101318, 0.120876, 0.120992, 0.121244, 0.125298, 0.126039, 0.116619, 0.112227]"
O=C(O)c1occc1-c1ccc(Br)cc1,"[-0.540206, 0.607721, -0.53681, -0.009551, -0.12038, 0.068497, -0.249116, 0.021469, 0.065901, -0.108455, -0.141009, 0.116853, -0.139528, -0.137269, -0.099997, 0.422551, 0.130916, 0.155419, 0.11516, 0.125882, 0.128031, 0.123923]"
Cc1nn(Cc2ccc(Cl)cc2)c(C)c1CSc1nncn1C,"[-0.381377, 0.195356, -0.408299, 0.104045, -0.081082, 0.068772, -0.122241, -0.157184, 0.155545, -0.144503, -0.155113, -0.110967, 0.140951, -0.380481, -0.159111, -0.115947, -0.119716, 0.162257, -0.278708, -0.268191, 0.056866, 0.035336, -0.230983, 0.132101, 0.116256, 0.126675, 0.109255, 0.091887, 0.113931, 0.127964, 0.128916, 0.115162, 0.122312, 0.136854, 0.13194, 0.107663, 0.12451, 0.139734, 0.132586, 0.115461, 0.121568]"
CCOC(=O)Oc1cc(C)nn1-c1nc(C)cc(C)n1,"[-0.362757, 0.12278, -0.295641, 0.759839, -0.548741, -0.288117, 0.33592, -0.419373, 0.292442, -0.381694, -0.368422, -0.004804, 0.474676, -0.481462, 0.382514, -0.405065, -0.341666, 0.378833, -0.403016, -0.458389, 0.119997, 0.118341, 0.118327, 0.073231, 0.073792, 0.177542, 0.130744, 0.134133, 0.129658, 0.133198, 0.134936, 0.133435, 0.13747, 0.132563, 0.132617, 0.13216]"
CCC(C)Nc1nnc(-c2nnc3sc(C)c(C)n23)s1,"[-0.325616, -0.133481, 0.208857, -0.397319, -0.383427, 0.290353, -0.343622, -0.154018, 0.047385, 0.195617, -0.274022, -0.287418, 0.183968, 0.031859, -0.013542, -0.341627, 0.173854, -0.382256, -0.081116, -0.004006, 0.106465, 0.101917, 0.105197, 0.079743, 0.079553, 0.054928, 0.113641, 0.120914, 0.120025, 0.30997, 0.129076, 0.130934, 0.135143, 0.137481, 0.132573, 0.132015]"
COC(=O)C(Sc1nncn1C)C(C)c1ccccc1,"[-0.122534, -0.240278, 0.586497, -0.518808, -0.149068, -0.070239, 0.171753, -0.290086, -0.264953, 0.055964, 0.017676, -0.223953, 0.011765, -0.356958, 0.069863, -0.131505, -0.081847, -0.108351, -0.087589, -0.156316, 0.111934, 0.10909, 0.106618, 0.123515, 0.139297, 0.132329, 0.108136, 0.121769, 0.068326, 0.121514, 0.117142, 0.111802, 0.107397, 0.105076, 0.101467, 0.098563, 0.104991]"
O=C1N([C@H]2C(C)(C)Oc3c(cc(C#N)cc3)[C@H]2O)CCCC1,"[-0.579077, 0.517829, -0.177648, -0.03633, 0.352268, -0.425378, -0.431516, -0.26338, 0.267506, -0.114255, -0.122383, 0.016908, 0.274799, -0.467772, -0.087725, -0.203166, 0.186208, -0.518421, -0.032191, -0.153336, -0.111686, -0.25479, 0.092958, 0.128456, 0.12448, 0.131878, 0.121928, 0.125018, 0.123268, 0.126197, 0.12831, 0.142648, 0.053442, 0.371797, 0.093027, 0.055938, 0.085589, 0.080066, 0.075732, 0.074295, 0.11506, 0.113447]"
S(=O)(=O)(OCCn1c([N+]([O-])=O)cnc1C)c1ccc(C)cc1,"[1.183674, -0.573304, -0.560421, -0.372858, 0.070109, -0.0619, -0.063104, 0.013019, 0.568406, -0.410293, -0.404951, -0.000624, -0.432415, 0.385051, -0.429026, -0.133632, -0.067566, -0.147011, 0.191136, -0.382121, -0.154065, -0.065166, 0.092802, 0.087042, 0.110363, 0.101192, 0.140641, 0.158039, 0.146858, 0.145597, 0.124094, 0.120106, 0.1283, 0.123186, 0.127857, 0.122038, 0.118946]"
O=C(O)c1ncc(OC2CC2)cc1I,"[-0.538453, 0.64578, -0.53222, 0.037298, -0.286972, -0.000395, 0.239042, -0.233987, 0.161869, -0.26986, -0.259417, -0.214563, 0.024241, -0.04389, 0.428495, 0.115357, 0.07666, 0.13251, 0.125972, 0.121331, 0.135618, 0.135586]"
O=C1c2c(cccc2)C(=O)C2=C1O[C@H](C(=C)C)[C@H]2O,"[-0.401992, 0.369973, -0.057179, -0.044658, -0.089798, -0.066815, -0.077477, -0.081034, 0.413081, -0.458957, -0.239062, 0.170971, -0.197909, 0.092163, 0.147959, -0.402056, -0.374655, 0.203179, -0.554809, 0.117166, 0.114389, 0.112233, 0.118421, 0.097352, 0.146124, 0.137617, 0.12165, 0.124523, 0.126434, 0.053737, 0.379431]"
N#CC1(C#N)C(c2ccccc2)OC23CCCCC2C1(C#N)C(=O)N3,"[-0.349405, 0.252313, 0.015126, 0.253649, -0.35426, 0.128731, 0.017307, -0.111128, -0.086786, -0.091428, -0.086041, -0.132557, -0.327977, 0.409012, -0.227265, -0.118921, -0.116345, -0.14085, -0.115542, -0.056438, 0.279833, -0.383675, 0.527684, -0.496515, -0.492844, 0.071176, 0.107926, 0.110826, 0.107965, 0.109602, 0.111287, 0.115625, 0.104557, 0.084235, 0.076363, 0.077721, 0.076258, 0.086401, 0.097934, 0.10839, 0.358056]"
Cn1c2sc3c(c2c(=O)n2nnnc12)CCCC3,"[-0.209096, -0.034873, 0.105833, 0.027821, -0.020736, 0.05511, -0.227, 0.504942, -0.46933, -0.06735, -0.126998, -0.047053, -0.373852, 0.346976, -0.153049, -0.127584, -0.116174, -0.147888, 0.145312, 0.126959, 0.128763, 0.097834, 0.092524, 0.077246, 0.074894, 0.076453, 0.076746, 0.094344, 0.089225]"
C#CC(CC)(CC)NS(=O)(=O)c1ccccc1,"[-0.336572, -0.008574, 0.305522, -0.137056, -0.324419, -0.169184, -0.316897, -0.607434, 1.170631, -0.576171, -0.589536, -0.106232, -0.075793, -0.092485, -0.065088, -0.090731, -0.077036, 0.240477, 0.088601, 0.084971, 0.102288, 0.105571, 0.100772, 0.095829, 0.085899, 0.1073, 0.100765, 0.098726, 0.314365, 0.115457, 0.114816, 0.105781, 0.113775, 0.121663]"
Cc1sc(-n2cccc2)c(C(=O)Oc2cccc(C(N)=O)c2)c1C,"[-0.35092, 0.028517, -0.001818, 0.078323, 0.020587, -0.079481, -0.186264, -0.188124, -0.090267, -0.220261, 0.630233, -0.478514, -0.28921, 0.272165, -0.196666, -0.0628, -0.135659, -0.021769, 0.60577, -0.718417, -0.575797, -0.216246, 0.067154, -0.354062, 0.131751, 0.126653, 0.126056, 0.105499, 0.132664, 0.131327, 0.119671, 0.137265, 0.114883, 0.112564, 0.3449, 0.359705, 0.146621, 0.123828, 0.123887, 0.126251]"
Cn1ncc2c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n(C)c12,"[-0.24399, 0.138092, -0.323109, 0.021812, -0.277006, 0.521167, -0.51534, -0.242566, -0.048594, 0.089228, -0.130695, -0.136167, 0.085585, -0.110402, 0.094855, -0.10451, -0.184801, 0.573242, -0.554541, -0.127496, -0.210853, 0.201046, 0.142599, 0.120477, 0.120092, 0.136226, 0.102331, 0.105794, 0.122012, 0.13139, 0.135613, 0.115531, 0.137319, 0.115663]"
Cc1noc(C2CN(C(=O)Cc3c(C)noc3C)CCC2N(C)C)n1,"[-0.408359, 0.40836, -0.312359, -0.098924, 0.39953, -0.13935, -0.02713, -0.189187, 0.507391, -0.548558, -0.247854, -0.137491, 0.233249, -0.379081, -0.313189, -0.097033, 0.246074, -0.398394, -0.015551, -0.203676, 0.097392, -0.156528, -0.225041, -0.224469, -0.507462, 0.149343, 0.14586, 0.147804, 0.10742, 0.092852, 0.079756, 0.117123, 0.119413, 0.127845, 0.137155, 0.138538, 0.134407, 0.149305, 0.137565, 0.081579, 0.061617, 0.096867, 0.095204, 0.059296, 0.096754, 0.107209, 0.074947, 0.100959, 0.074423, 0.104399]"
CC(NC(=O)c1ncc2n1CCCC2)c1ccccc1,"[-0.388303, 0.179731, -0.423469, 0.482757, -0.564318, 0.096231, -0.410366, -0.10877, 0.11212, -0.010314, -0.025948, -0.153966, -0.118489, -0.176814, 0.045421, -0.140863, -0.092261, -0.110047, -0.090618, -0.148067, 0.118804, 0.117332, 0.113678, 0.064432, 0.286268, 0.122639, 0.079922, 0.095672, 0.0904, 0.082197, 0.075027, 0.078127, 0.091378, 0.099809, 0.108845, 0.103882, 0.104348, 0.103998, 0.109594]"
Cc1ccc(Cl)cc1C(=CC(=O)O)C(F)(F)F,"[-0.378424, 0.119917, -0.126992, -0.15065, 0.155742, -0.136667, -0.195088, 0.023694, -0.052228, -0.2247, 0.673823, -0.538829, -0.541948, 0.75868, -0.241809, -0.242774, -0.246222, 0.127307, 0.11821, 0.126339, 0.119781, 0.128917, 0.134675, 0.158484, 0.430764]"
O=C(O)/C=C1/C[C@@H]2CC[C@H](C1)N2C1(c2ccccc2)CC1,"[-0.580468, 0.695361, -0.566765, -0.387305, 0.246258, -0.239718, 0.120665, -0.178136, -0.18505, 0.130173, -0.253689, -0.29548, 0.194043, 0.041115, -0.138653, -0.097483, -0.111579, -0.097494, -0.129659, -0.2803, -0.293153, 0.418816, 0.138817, 0.097313, 0.105401, 0.056739, 0.076849, 0.079646, 0.083887, 0.075819, 0.062267, 0.109223, 0.109535, 0.105884, 0.101704, 0.103041, 0.103001, 0.109635, 0.118523, 0.118333, 0.115706, 0.117179]"
CCOc1ccc(F)c(C(=O)Nc2nc[nH]n2)c1F,"[-0.362344, 0.116397, -0.230156, 0.127692, -0.178801, -0.220701, 0.272071, -0.149748, -0.282588, 0.592062, -0.501254, -0.444608, 0.466833, -0.468981, 0.155261, -0.117666, -0.39285, 0.207647, -0.113765, 0.11987, 0.113399, 0.118841, 0.063406, 0.059788, 0.130994, 0.145893, 0.326664, 0.126173, 0.320475]"
O=C(OC1OC(c2ccc(-c3ccccc3)cc2)(C)C(=O)C=C1)NC,"[-0.593717, 0.718987, -0.382816, 0.365138, -0.343517, 0.204916, 0.02801, -0.125772, -0.141077, 0.056382, 0.062482, -0.145972, -0.093164, -0.113204, -0.093434, -0.147261, -0.139514, -0.127173, -0.415872, 0.40952, -0.438423, -0.205163, -0.09953, -0.416897, -0.147704, 0.041634, 0.111069, 0.106099, 0.107625, 0.103636, 0.103921, 0.104058, 0.10848, 0.10933, 0.110647, 0.134164, 0.126457, 0.139634, 0.141836, 0.143175, 0.326943, 0.092968, 0.096358, 0.116739]"
NC(=O)c1cccc2c1CCCN2C(=O)C1CC1(Cl)Cl,"[-0.698585, 0.607114, -0.578646, -0.091922, -0.136862, -0.090201, -0.162977, 0.142086, 0.013235, -0.160085, -0.143834, -0.016902, -0.184816, 0.513671, -0.510473, -0.209315, -0.295764, 0.255695, -0.141393, -0.117399, 0.348182, 0.335606, 0.107172, 0.110632, 0.125928, 0.095233, 0.096846, 0.09651, 0.084123, 0.07533, 0.074919, 0.147669, 0.1536, 0.155623]"
O=C1CC(C(=O)O)C2=C(CCN(Cc3ccccc3)C2)N1,"[-0.614096, 0.602611, -0.282166, -0.131613, 0.668035, -0.548967, -0.573416, -0.100138, 0.176299, -0.210739, -0.01922, -0.213289, -0.089589, 0.079564, -0.146277, -0.103707, -0.112431, -0.10099, -0.15383, -0.050738, -0.425842, 0.132632, 0.150505, 0.115378, 0.441761, 0.099705, 0.109072, 0.048885, 0.081244, 0.080691, 0.08089, 0.105094, 0.108323, 0.10762, 0.106986, 0.110645, 0.079266, 0.054379, 0.337462]"
O(c1ccc(CN2C(N)=NC(N)=NC2(C)C)cc1)C,"[-0.216705, 0.258372, -0.240993, -0.124393, 0.035745, -0.04199, -0.27193, 0.58347, -0.68373, -0.695853, 0.617826, -0.697296, -0.665636, 0.470586, -0.433416, -0.43395, -0.11672, -0.208617, -0.131043, 0.117864, 0.110975, 0.075129, 0.09364, 0.314468, 0.343632, 0.331249, 0.334426, 0.115187, 0.129207, 0.122308, 0.128205, 0.112566, 0.127526, 0.109147, 0.129281, 0.109701, 0.095577, 0.096185]"
Brc1ccc2onc(C3CCCN3)c2c1,"[-0.134148, 0.096667, -0.11136, -0.160372, 0.199435, -0.091552, -0.233866, 0.12235, 0.126054, -0.166067, -0.136331, 0.025198, -0.458878, -0.072592, -0.140894, 0.12901, 0.144987, 0.061304, 0.086715, 0.086531, 0.080394, 0.073765, 0.046918, 0.04478, 0.248547, 0.133407]"
O=c1c2cnc3ncnn3c2ccn1Nc1nc2ccccc2s1,"[-0.509027, 0.454115, -0.207656, 0.164961, -0.381582, 0.420552, -0.472449, 0.192821, -0.31347, 0.054609, 0.231469, -0.26784, 0.065596, 0.018484, -0.295596, 0.290652, -0.430021, 0.193702, -0.158943, -0.091513, -0.103482, -0.126957, -0.014342, -0.023899, 0.110134, 0.12993, 0.153957, 0.138864, 0.311428, 0.127772, 0.106165, 0.109385, 0.122179]"
CC(=O)Nc1ccc(S(=O)(=O)NC(N)=O)cc1,"[-0.483469, 0.662888, -0.604425, -0.425003, 0.283646, -0.197239, -0.04461, -0.168541, 1.214087, -0.589748, -0.591752, -0.631375, 0.789501, -0.746609, -0.661757, -0.043669, -0.198904, 0.16756, 0.159988, 0.164106, 0.329056, 0.145916, 0.12807, 0.350157, 0.356975, 0.370752, 0.132983, 0.131419]"
Oc1c(C=NN(c2nc3c(cc2)cccc3)C)cccc1,"[-0.493598, 0.288193, -0.056343, 0.015128, -0.225169, 0.048348, 0.312415, -0.444421, 0.217232, 0.007141, -0.067331, -0.216368, -0.132678, -0.115157, -0.079563, -0.178335, -0.259583, -0.102499, -0.142493, -0.06195, -0.262085, 0.401093, 0.083246, 0.115495, 0.123112, 0.106895, 0.105156, 0.103669, 0.117562, 0.115192, 0.116226, 0.121921, 0.103025, 0.106504, 0.102249, 0.127771]"
O=C(OCC)/C(C(=O)C)=C/Nc1c(=O)n(-c2ccccc2)n(C)c1C,"[-0.583482, 0.577605, -0.275205, 0.123077, -0.364291, -0.364231, 0.5311, -0.521735, -0.456227, 0.16505, -0.204946, -0.078956, 0.417003, -0.499872, -0.138572, 0.168758, -0.172148, -0.082997, -0.115602, -0.084774, -0.188655, -0.023146, -0.244769, 0.153961, -0.383403, 0.062881, 0.063559, 0.114424, 0.115554, 0.113671, 0.138869, 0.126492, 0.140279, 0.102918, 0.306723, 0.129301, 0.109309, 0.104327, 0.109258, 0.115747, 0.111759, 0.124768, 0.121774, 0.146984, 0.143831, 0.144029]"
CCOC(=O)c1c(F)c(F)c(S(C)=O)c(F)c1F,"[-0.362503, 0.121547, -0.276873, 0.611079, -0.518489, -0.240908, 0.193744, -0.10929, 0.164738, -0.116198, -0.236807, 0.652114, -0.47153, -0.590005, 0.182604, -0.09793, 0.190161, -0.099507, 0.114949, 0.117804, 0.117967, 0.07288, 0.072201, 0.165136, 0.170829, 0.172286]"
Brc1c(Cl)ccc(-c2nnc(N)nc2N)c1,"[-0.097269, 0.056647, 0.107424, -0.106504, -0.133349, -0.112963, 0.06587, -0.012661, -0.130171, -0.337607, 0.561121, -0.658764, -0.490256, 0.423833, -0.727824, -0.170318, 0.13823, 0.123861, 0.364724, 0.361856, 0.322255, 0.320827, 0.131041]"
C=Cn1cc(CN2CCC(O)(Cn3nc(C)ccc3=O)CC2)c(C)n1,"[-0.382882, 0.014558, 0.175222, -0.133363, -0.085135, -0.036981, -0.220009, -0.022124, -0.234733, 0.341187, -0.617352, -0.16164, 0.075799, -0.276716, 0.25441, -0.402566, -0.11151, -0.198705, 0.444025, -0.552102, -0.243708, -0.010073, 0.20484, -0.377397, -0.379565, 0.15163, 0.147176, 0.110643, 0.132025, 0.054396, 0.078461, 0.053052, 0.06907, 0.094705, 0.103411, 0.357937, 0.107182, 0.108905, 0.134017, 0.13255, 0.131919, 0.138916, 0.153897, 0.084573, 0.100282, 0.051915, 0.056875, 0.124793, 0.127109, 0.131085]"
O=C1O[C@@H]2[C@@H](C1=C)C[C@H]1O[C@]1(CO)CC/C=C(/C)CC/C=C(/C)[C@@H]2O,"[-0.509353, 0.564727, -0.296594, 0.094395, -0.062051, -0.033854, -0.255528, -0.194233, 0.081485, -0.347254, 0.17586, 0.04351, -0.525417, -0.203306, -0.098918, -0.189947, 0.121509, -0.377419, -0.168018, -0.120009, -0.161368, 0.049233, -0.376451, 0.156394, -0.551535, 0.07283, 0.076596, 0.148785, 0.142126, 0.096623, 0.102713, 0.071651, 0.069696, 0.057628, 0.371943, 0.093729, 0.089597, 0.05923, 0.082877, 0.096364, 0.113474, 0.114621, 0.11571, 0.0905, 0.068079, 0.065453, 0.089662, 0.100446, 0.108869, 0.116248, 0.123186, 0.069402, 0.376104]"
S(c1nccn1C)c1c(C)[nH]c2nc(N)[nH]c(=O)c12,"[-0.071984, 0.187024, -0.419246, -0.050017, -0.135868, 0.0593, -0.22941, -0.096068, 0.232395, -0.397086, -0.337484, 0.36093, -0.594064, 0.608972, -0.712333, -0.471924, 0.559047, -0.567282, -0.286656, 0.116056, 0.129717, 0.119439, 0.11629, 0.119459, 0.129501, 0.133638, 0.129147, 0.330645, 0.350275, 0.354506, 0.33308]"
CC(=O)n1c(C(=O)O)nc2cc(Cl)cc(Cl)c12,"[-0.51443, 0.630614, -0.448593, -0.166564, 0.175912, 0.603651, -0.493017, -0.525992, -0.389626, 0.183968, -0.214137, 0.166862, -0.116795, -0.217496, 0.092655, -0.062069, 0.042713, 0.181839, 0.168202, 0.159696, 0.434826, 0.154992, 0.152787]"
CCC(C)C(=O)Nc1nnc(C2CC(=O)N(c3ccccc3)C2)s1,"[-0.328674, -0.091297, -0.060207, -0.344884, 0.552954, -0.49842, -0.412037, 0.304592, -0.31662, -0.224082, 0.122689, -0.005513, -0.291567, 0.534556, -0.548075, -0.178476, 0.19686, -0.18767, -0.080131, -0.12469, -0.080049, -0.199906, -0.046244, 0.004703, 0.106415, 0.100388, 0.100065, 0.074913, 0.076926, 0.08232, 0.11962, 0.117215, 0.11089, 0.334025, 0.090681, 0.131318, 0.132551, 0.127248, 0.105892, 0.103795, 0.103401, 0.117914, 0.08892, 0.077688]"
Cc1ccoc1C(N)c1cnn(-c2ccccc2)c1,"[-0.336157, 0.037176, -0.273935, 0.007794, -0.161156, 0.068357, 0.148536, -0.693818, -0.05171, -0.048299, -0.303917, 0.144315, 0.149989, -0.188372, -0.076501, -0.119803, -0.073556, -0.169672, -0.123798, 0.112049, 0.121764, 0.111233, 0.14442, 0.112764, 0.067401, 0.285531, 0.284054, 0.124588, 0.122143, 0.108762, 0.10644, 0.107859, 0.119137, 0.136384]"
CC(=O)N1c2ccccc2N2C(c3c(C)c(C)cc(C)c3C)=NON12,"[-0.469352, 0.579318, -0.520988, -0.158404, 0.100276, -0.176884, -0.094336, -0.103132, -0.143199, 0.08472, -0.151208, 0.250007, -0.113672, 0.076916, -0.366021, 0.099049, -0.363873, -0.21247, 0.098844, -0.367948, 0.075784, -0.37014, -0.239996, -0.079004, 0.087675, 0.155648, 0.161707, 0.154507, 0.12081, 0.110303, 0.111565, 0.125275, 0.121519, 0.119816, 0.123838, 0.116711, 0.117048, 0.118466, 0.109273, 0.11993, 0.116689, 0.119056, 0.127281, 0.107452, 0.121142]"
OC[C@H]1N(n2c3ncnc(N)c3nc2)CC[C@@H]1CO,"[-0.543739, 0.063396, 0.019895, -0.106002, -0.00777, 0.236733, -0.450379, 0.272503, -0.508967, 0.438631, -0.647867, -0.056076, -0.392742, 0.102731, -0.054427, -0.178869, -0.054617, 0.080485, -0.543763, 0.320676, 0.067867, 0.051527, 0.075003, 0.087199, 0.357017, 0.356493, 0.122921, 0.075302, 0.093336, 0.082119, 0.09131, 0.064146, 0.049115, 0.062321, 0.374491]"
s1c2c(n(C)c1=NC(=O)c1occc1)c(F)ccc2,"[0.012997, -0.006542, 0.010415, -0.0211, -0.208235, 0.319253, -0.529932, 0.514514, -0.524338, 0.064346, -0.129468, 0.050963, -0.202768, -0.172087, 0.227061, -0.143591, -0.230356, -0.072321, -0.14479, 0.127718, 0.121225, 0.119643, 0.123093, 0.146567, 0.15755, 0.144289, 0.117648, 0.128244]"
O=C(NN=CC(=O)c1ccccc1)c1ccc(OC)cc1,"[-0.503063, 0.521415, -0.283573, -0.072436, -0.0822, 0.426009, -0.460192, -0.031373, -0.104174, -0.095061, -0.084122, -0.100319, -0.108652, -0.09586, -0.068727, -0.238671, 0.272529, -0.209794, -0.131698, -0.207956, -0.094498, 0.292193, 0.117906, 0.100914, 0.110003, 0.105656, 0.109052, 0.112407, 0.120865, 0.126609, 0.112313, 0.09801, 0.098892, 0.133541, 0.114053]"
CC(=O)Oc1ccc2c(C)c(C(C)C)c(=O)oc2c1,"[-0.503937, 0.703509, -0.52637, -0.30014, 0.301462, -0.227935, -0.082171, -0.103879, 0.164164, -0.376137, -0.168452, 0.118798, -0.363379, -0.365072, 0.552463, -0.536566, -0.252419, 0.271958, -0.315823, 0.161363, 0.158045, 0.1689, 0.141187, 0.115701, 0.134804, 0.134993, 0.124739, 0.063923, 0.108348, 0.102003, 0.110065, 0.107154, 0.109622, 0.104558, 0.164519]"
Cn1cc(Sc2ccc(Cl)cc2C(=N)N)cn1,"[-0.254391, 0.230964, -0.139431, -0.05628, -0.095982, 0.030081, -0.101829, -0.154546, 0.165738, -0.128353, -0.178604, -0.017421, 0.491963, -0.737975, -0.671365, -0.040756, -0.332314, 0.121086, 0.120423, 0.136561, 0.141129, 0.120334, 0.136033, 0.135582, 0.296901, 0.330953, 0.320799, 0.130701]"
[O-][N+](=O)c1c2c(ccc1)-n1nncc1[C@H]1N(C2=O)CCC1,"[-0.375484, 0.58016, -0.359255, 0.058239, -0.1282, 0.142907, -0.12415, -0.04799, -0.112368, 0.062854, -0.127892, -0.202743, -0.126121, 0.055979, 0.08569, -0.196442, 0.474324, -0.522248, -0.005662, -0.139384, -0.162925, 0.134071, 0.130834, 0.140912, 0.153721, 0.075901, 0.078483, 0.084217, 0.081672, 0.093543, 0.099361, 0.097995]"
COc1ccc(C(F)(F)CCC(=O)O)c(Cl)c1,"[-0.130916, -0.204856, 0.293856, -0.246153, -0.051054, -0.170636, 0.544767, -0.244912, -0.235992, -0.271744, -0.268422, 0.715288, -0.566438, -0.561459, 0.159925, -0.107806, -0.282923, 0.100172, 0.113103, 0.098842, 0.126552, 0.121585, 0.124098, 0.119809, 0.124875, 0.124702, 0.423408, 0.15233]"
C=C[C@@H](C)N1CCN(c2ncnc3c2cnn3C)CC1,"[-0.33362, -0.077197, 0.152832, -0.38282, -0.248771, -0.052406, -0.048254, -0.126068, 0.347899, -0.47728, 0.275773, -0.476977, 0.263575, -0.214758, -0.025354, -0.305928, 0.138908, -0.238048, -0.047122, -0.056904, 0.131791, 0.130121, 0.095101, 0.049955, 0.109567, 0.113554, 0.117296, 0.08488, 0.055886, 0.082309, 0.085864, 0.077178, 0.121279, 0.126094, 0.116832, 0.132283, 0.077531, 0.088919, 0.083892, 0.052188]"
CCNC(C)c1cnn(C2CCCCC2O)c1C,"[-0.353976, 0.065679, -0.461524, 0.193758, -0.381729, -0.145323, -0.059218, -0.350177, 0.071942, 0.035003, -0.173658, -0.123991, -0.118636, -0.213016, 0.226589, -0.572958, 0.124324, -0.380742, 0.104972, 0.104758, 0.096688, 0.027558, 0.059882, 0.236548, 0.047512, 0.114701, 0.110074, 0.107881, 0.116644, 0.076617, 0.091617, 0.080468, 0.075018, 0.067753, 0.075817, 0.063131, 0.079244, 0.086413, 0.052056, 0.369473, 0.12589, 0.118847, 0.128091]"
CC(=O)C1(c2c(C)cc(C)cc2C)CCN(C)CC1,"[-0.470865, 0.502823, -0.477998, 0.011157, -0.078221, 0.120573, -0.367873, -0.244499, 0.163055, -0.37222, -0.241132, 0.118629, -0.373603, -0.187699, -0.008626, -0.193373, -0.228865, -0.024663, -0.199842, 0.144774, 0.15233, 0.142599, 0.11654, 0.110724, 0.116931, 0.106321, 0.115875, 0.115381, 0.116218, 0.110953, 0.12052, 0.116108, 0.118831, 0.093273, 0.084989, 0.053061, 0.053338, 0.098338, 0.075972, 0.09508, 0.074227, 0.055547, 0.08583, 0.079481]"
CC1CN(C)c2cc(N3CCNCC3)cc(C(C)C)c2O1,"[-0.404463, 0.23245, -0.109231, -0.119521, -0.219662, 0.086279, -0.316233, 0.173922, -0.185667, -0.044208, -0.012222, -0.438918, 0.007256, -0.049376, -0.288058, 0.00632, 0.103196, -0.358578, -0.356541, 0.089209, -0.280879, 0.12124, 0.120391, 0.115998, 0.050221, 0.086388, 0.068028, 0.104882, 0.108576, 0.090199, 0.114338, 0.066441, 0.051189, 0.075797, 0.066351, 0.238818, 0.049349, 0.05926, 0.081704, 0.05217, 0.097792, 0.054202, 0.101389, 0.102411, 0.103344, 0.101917, 0.101831, 0.100699]"
Cn1cc(C(CN)c2ccccc2)c2cccc(F)c12,"[-0.230694, 0.059266, -0.128104, -0.062564, -0.040719, 0.04493, -0.681809, 0.084558, -0.156356, -0.089041, -0.116778, -0.092481, -0.158256, -0.013715, -0.156874, -0.098283, -0.257522, 0.216796, -0.155245, -0.019188, 0.111607, 0.12502, 0.112016, 0.123872, 0.075174, 0.034542, 0.059919, 0.282086, 0.267099, 0.105758, 0.101884, 0.100817, 0.102371, 0.102095, 0.10574, 0.105363, 0.136714]"
o1c2nc3c(OC)c(OC)c(OC)c(OC)c3c(OC)c2cc1,"[-0.19025, 0.378519, -0.438508, 0.138396, 0.048279, -0.20949, -0.129215, 0.084537, -0.162659, -0.13205, 0.027973, -0.202509, -0.143302, 0.133093, -0.214692, -0.133456, -0.189879, 0.253448, -0.151738, -0.135933, -0.174481, -0.239596, 0.050857, 0.087246, 0.083579, 0.10067, 0.095699, 0.096432, 0.100783, 0.096759, 0.09314, 0.105801, 0.103897, 0.090549, 0.087453, 0.106162, 0.112091, 0.10826, 0.140523, 0.12361]"
CN(CC1=CCCOC1)C(C)(C)c1ccc2c(c1)OCO2,"[-0.223908, -0.19359, -0.062664, 0.016748, -0.151818, -0.163911, 0.06767, -0.299137, 0.021931, 0.260889, -0.403893, -0.412921, 0.036359, -0.142044, -0.205906, 0.144981, 0.154927, -0.247606, -0.261566, 0.224237, -0.263138, 0.089972, 0.074654, 0.096235, 0.083562, 0.047952, 0.096908, 0.082857, 0.086687, 0.062084, 0.043359, 0.051601, 0.077975, 0.110981, 0.117479, 0.11967, 0.118694, 0.11927, 0.112936, 0.099511, 0.134581, 0.133094, 0.072347, 0.07195]"
O=C1c2ccccc2[C@@]2(c3ccc(Cl)cc3)N[C@H]3CCCC[C@@H]3N12,"[-0.543715, 0.505612, -0.095146, -0.080249, -0.107647, -0.068062, -0.123975, 0.002882, 0.266786, 0.000295, -0.106751, -0.156137, 0.153408, -0.155426, -0.159886, -0.10051, -0.526346, 0.143881, -0.179991, -0.121323, -0.124672, -0.181408, 0.102591, -0.299597, 0.120132, 0.118102, 0.11724, 0.118101, 0.117989, 0.135038, 0.135807, 0.109986, 0.276249, 0.039632, 0.080941, 0.080972, 0.072704, 0.069512, 0.069674, 0.07365, 0.084842, 0.076387, 0.058428]"
CC(C)c1n[nH]c(NC(=O)C2(C#N)CCCCC2)n1,"[-0.355482, 0.059927, -0.353732, 0.3112, -0.34072, -0.241622, 0.487162, -0.461123, 0.539137, -0.470438, -0.007683, 0.292525, -0.43876, -0.170307, -0.123697, -0.127575, -0.123318, -0.173768, -0.533838, 0.107577, 0.108059, 0.108006, 0.07564, 0.107977, 0.107648, 0.10657, 0.325016, 0.324071, 0.102891, 0.090461, 0.079559, 0.083577, 0.068445, 0.076945, 0.079855, 0.082849, 0.105253, 0.091708]"
COc1ccc(C2NC(=O)N(C)C(C)=C2C(=O)O)cc1,"[-0.127356, -0.219065, 0.261655, -0.212083, -0.105355, -0.00213, 0.151404, -0.478119, 0.626341, -0.611967, -0.1404, -0.214512, 0.285454, -0.415698, -0.310576, 0.650819, -0.588411, -0.545266, -0.109284, -0.245058, 0.094151, 0.108717, 0.094529, 0.128122, 0.100734, 0.066222, 0.334161, 0.131731, 0.108902, 0.109594, 0.139751, 0.135249, 0.154182, 0.416238, 0.108346, 0.118976]"
COc1ccc(OC)c(C(C)n2ccnc2C(C)C)c1,"[-0.130408, -0.22035, 0.243831, -0.224186, -0.204248, 0.192104, -0.201522, -0.128287, -0.038073, 0.154524, -0.382827, -0.082442, -0.114987, -0.06865, -0.453218, 0.253744, 0.056887, -0.349248, -0.353298, -0.244832, 0.107321, 0.092424, 0.093771, 0.120024, 0.123942, 0.098627, 0.089403, 0.10094, 0.062012, 0.118628, 0.128192, 0.123393, 0.119745, 0.109006, 0.055958, 0.104934, 0.107353, 0.103406, 0.092511, 0.106222, 0.110234, 0.127442]"
Cc1ccc(C=NN=C(N)C[C@@H](O)c2cccc3ccccc23)cc1,"[-0.373597, 0.160172, -0.164135, -0.133656, 0.042953, 0.025024, -0.173116, -0.42897, 0.464876, -0.658425, -0.292283, 0.239643, -0.552249, -0.02475, -0.137198, -0.09595, -0.147999, 0.068369, -0.146881, -0.095469, -0.100766, -0.145084, 0.032311, -0.115498, -0.164859, 0.117911, 0.116259, 0.115772, 0.108744, 0.106893, 0.080071, 0.333098, 0.336203, 0.119515, 0.121244, 0.039954, 0.378661, 0.105072, 0.107735, 0.109189, 0.109186, 0.102062, 0.105707, 0.103503, 0.092686, 0.108067]"
CCc1noc(CC)c1Cn1c(=O)[nH]c2ccccc2c1=O,"[-0.312331, -0.135549, 0.187722, -0.313567, -0.072407, 0.214775, -0.147235, -0.317286, -0.186004, 0.001081, -0.235344, 0.632331, -0.57534, -0.424859, 0.249297, -0.207682, -0.046569, -0.12899, -0.064119, -0.158697, 0.496475, -0.513694, 0.100797, 0.106231, 0.106237, 0.099406, 0.095576, 0.109981, 0.104059, 0.104252, 0.105946, 0.105601, 0.101905, 0.103178, 0.336808, 0.131157, 0.113376, 0.114434, 0.119049]"
S1C(=NN=C(CC)CC)N(Cc2ccccc2)C(=O)C1,"[-0.06076, 0.233047, -0.256793, -0.27571, 0.266094, -0.152702, -0.304252, -0.160799, -0.311998, -0.188216, -0.042013, 0.075047, -0.142893, -0.092493, -0.102962, -0.087895, -0.138596, 0.545517, -0.518169, -0.278513, 0.08756, 0.0853, 0.104026, 0.097476, 0.100396, 0.08609, 0.088045, 0.098446, 0.10682, 0.105489, 0.094527, 0.105652, 0.1074, 0.102321, 0.10121, 0.102266, 0.103706, 0.15967, 0.158659]"
Cc1cc(=O)c(C(=O)O)cn1Nc1cccc(Cl)c1,"[-0.401413, 0.235975, -0.348317, 0.452293, -0.534039, -0.25919, 0.684289, -0.582016, -0.537814, 0.033424, 0.079697, -0.314671, 0.219143, -0.203524, -0.036082, -0.197035, 0.180862, -0.130935, -0.269907, 0.132794, 0.140431, 0.151668, 0.155197, 0.427301, 0.132101, 0.274929, 0.11863, 0.115501, 0.133168, 0.14754]"
CC(C)C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1,"[-0.346843, -0.000312, -0.351444, 0.445186, -0.447528, -0.178456, -0.195294, -0.058404, -0.032319, -0.241088, 0.671596, -0.605073, -0.364148, 0.454509, -0.422939, -0.434817, -0.43673, -0.038551, -0.044995, 0.10569, 0.115239, 0.114762, 0.069618, 0.106702, 0.10702, 0.105622, 0.110552, 0.07207, 0.070415, 0.090561, 0.063383, 0.087894, 0.12054, 0.122, 0.120192, 0.120719, 0.12772, 0.125428, 0.127828, 0.120658, 0.122693, 0.091929, 0.072547, 0.072932, 0.062934]"
CN(C)CCNCCN1C(=O)C2C=CC=C3C=CC=C1C23,"[-0.231373, -0.144365, -0.224023, -0.049024, -0.003739, -0.403703, -0.01745, -0.037578, -0.161867, 0.491565, -0.509209, -0.108615, -0.119848, -0.110411, -0.186813, 0.098599, -0.194577, -0.054037, -0.251906, 0.162391, -0.089916, 0.092766, 0.09773, 0.072473, 0.090514, 0.072479, 0.08913, 0.067138, 0.055157, 0.068216, 0.035198, 0.247442, 0.076171, 0.045688, 0.090524, 0.083701, 0.105598, 0.107074, 0.10808, 0.111663, 0.108722, 0.104247, 0.120216, 0.095969]"
CC(C)(C)OC(=O)N1CC2(CC(=O)NCC2N)C1,"[-0.422671, 0.451642, -0.436379, -0.437742, -0.354873, 0.67771, -0.59152, -0.258129, -0.071373, 0.088849, -0.312268, 0.581696, -0.63196, -0.409464, -0.019125, 0.133729, -0.700587, -0.082091, 0.120907, 0.121527, 0.121495, 0.121523, 0.124981, 0.12677, 0.123073, 0.125957, 0.128743, 0.083627, 0.093933, 0.129522, 0.126034, 0.317097, 0.082508, 0.060354, 0.036313, 0.287156, 0.289535, 0.080695, 0.092806]"
CC[C@]12C[C@@H]3C[C@H](C1)C[C@@](NC(=O)Nc1nnc(C)s1)(C3)C2,"[-0.324316, -0.131085, 0.155042, -0.213431, 0.047525, -0.191108, 0.050195, -0.215403, -0.245395, 0.301072, -0.48899, 0.701563, -0.599097, -0.456046, 0.318899, -0.297853, -0.248742, 0.227969, -0.39345, -0.058, -0.247459, -0.25606, 0.09964, 0.09743, 0.098593, 0.066452, 0.065812, 0.074859, 0.07626, 0.048847, 0.0712, 0.075609, 0.048779, 0.075471, 0.076529, 0.093406, 0.084837, 0.27454, 0.341173, 0.150629, 0.142047, 0.142407, 0.085613, 0.094254, 0.090082, 0.089699]"
CCC(CC)c1nnc2n1NC1CCCCC1S2,"[-0.325947, -0.093013, -0.040329, -0.100059, -0.325721, 0.219689, -0.305341, -0.320215, 0.16167, 0.00477, -0.321176, 0.109094, -0.17514, -0.120994, -0.119528, -0.151212, -0.023496, -0.081017, 0.099512, 0.097859, 0.104313, 0.073247, 0.072109, 0.071193, 0.062994, 0.070961, 0.101997, 0.101231, 0.103602, 0.255445, 0.072803, 0.088247, 0.087199, 0.07633, 0.07066, 0.077478, 0.073096, 0.085923, 0.079624, 0.082144]"
Cc1nc(C(=O)OC2(C3CC3)CC2)nn1-c1ccc(F)cc1,"[-0.422302, 0.359448, -0.48548, 0.181351, 0.583726, -0.474565, -0.299225, 0.31058, -0.087749, -0.230196, -0.229637, -0.301135, -0.293219, -0.336315, 0.054758, 0.131727, -0.13891, -0.210994, 0.299996, -0.162362, -0.210893, -0.122101, 0.157099, 0.143678, 0.147565, 0.096658, 0.113549, 0.112164, 0.114436, 0.111397, 0.134657, 0.128143, 0.137166, 0.124963, 0.131156, 0.147463, 0.150016, 0.133386]"
COC(=O)[C@H](c1cccc(Cl)c1)[C@@]1(C)CCCCN1C,"[-0.129334, -0.223416, 0.5964, -0.543266, -0.229496, 0.125082, -0.157156, -0.062322, -0.171378, 0.168543, -0.147121, -0.215388, 0.256524, -0.423229, -0.19671, -0.113576, -0.150811, -0.02364, -0.223207, -0.232914, 0.105614, 0.111319, 0.107004, 0.10441, 0.106462, 0.10842, 0.126437, 0.135433, 0.11216, 0.110666, 0.118493, 0.082809, 0.081142, 0.068616, 0.073208, 0.072019, 0.07399, 0.067139, 0.044485, 0.106078, 0.080931, 0.099578]"
Nc1nccnc1NCc1cnn(Cc2ccccc2)c1,"[-0.652652, 0.318175, -0.400878, -0.005395, -0.003978, -0.378836, 0.247407, -0.384416, 0.014885, -0.037256, -0.062691, -0.338885, 0.177068, -0.09332, 0.074866, -0.155559, -0.088827, -0.106377, -0.088686, -0.138885, -0.15073, 0.329182, 0.313101, 0.091996, 0.091126, 0.273749, 0.08255, 0.07052, 0.127834, 0.111335, 0.095339, 0.107208, 0.10217, 0.106076, 0.105875, 0.109632, 0.137281]"
CN(C)c1c(Br)cncc1OC1CC1,"[-0.227954, -0.119253, -0.224822, 0.065764, 0.007781, -0.115891, 0.021878, -0.295582, -0.041221, 0.151591, -0.21596, 0.15759, -0.274182, -0.26366, 0.105572, 0.101651, 0.083834, 0.087262, 0.104742, 0.106015, 0.098954, 0.101846, 0.07328, 0.132403, 0.124651, 0.132394, 0.121316]"
Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl,"[-0.606254, 0.274691, -0.161993, -0.064099, 0.409718, -0.146174, -0.517963, 0.383325, -0.217077, -0.07853, 0.675404, -0.539985, -0.562587, -0.150659, -0.060927, 0.335322, 0.343706, 0.124081, 0.124159, 0.435841]"
CC1CC(N2CCOCC2)=Nc2ccccc2N1C,"[-0.382309, 0.180646, -0.292885, 0.353706, -0.188547, -0.06814, 0.043655, -0.308764, 0.044849, -0.064276, -0.47055, 0.149395, -0.167647, -0.11749, -0.111825, -0.180449, 0.087294, -0.187023, -0.220551, 0.116075, 0.113556, 0.110248, 0.056606, 0.10986, 0.105729, 0.093405, 0.068239, 0.075185, 0.053619, 0.049086, 0.076295, 0.087224, 0.06722, 0.111154, 0.101611, 0.099373, 0.112278, 0.101713, 0.083089, 0.109346]"
Cc1c(C(CC(=O)O)C(F)(F)F)[nH]c2ccccc12,"[-0.338838, -0.022065, 0.101738, -0.191791, -0.289505, 0.696348, -0.570262, -0.544042, 0.751888, -0.254079, -0.237695, -0.250637, -0.352661, 0.173322, -0.201748, -0.102647, -0.135015, -0.125102, -0.050371, 0.111206, 0.115583, 0.117981, 0.129946, 0.13198, 0.153103, 0.43372, 0.328947, 0.119104, 0.098865, 0.099588, 0.103138]"
COc1ccc2c(c1)OCC(O)(Cc1ccc(OC)c(OC)c1)C2O,"[-0.131071, -0.21333, 0.276847, -0.274256, -0.088228, -0.126946, 0.245714, -0.334767, -0.252947, -0.001806, 0.272001, -0.578219, -0.26136, 0.108937, -0.166251, -0.22478, 0.133433, -0.192383, -0.127148, 0.157128, -0.205603, -0.125071, -0.258181, 0.14285, -0.541283, 0.095039, 0.09579, 0.108854, 0.118061, 0.103038, 0.149933, 0.100471, 0.065087, 0.383664, 0.105302, 0.097228, 0.105023, 0.117327, 0.095095, 0.106525, 0.09322, 0.092673, 0.088533, 0.090004, 0.128609, 0.05129, 0.375954]"
N#CC1(c2ccccc2)CCC(=O)N1c1ccccc1,"[-0.412403, 0.244064, 0.175726, 0.015129, -0.124597, -0.084095, -0.096763, -0.083363, -0.133084, -0.17514, -0.26121, 0.539401, -0.519757, -0.240377, 0.197921, -0.183417, -0.071245, -0.116716, -0.080543, -0.182174, 0.108786, 0.109842, 0.107816, 0.106961, 0.111361, 0.113924, 0.11536, 0.130075, 0.13414, 0.108804, 0.105487, 0.104663, 0.107043, 0.128381]"
Cc1nn2c(C)c(C(=O)c3ccc(Cl)cc3)sc2nc1=O,"[-0.396856, 0.181292, -0.217478, 0.047224, 0.263508, -0.407206, -0.234781, 0.440505, -0.439917, -0.039456, -0.095092, -0.148811, 0.159711, -0.132228, -0.149053, -0.091997, 0.063937, 0.27316, -0.473387, 0.487462, -0.495082, 0.14883, 0.137893, 0.148734, 0.158181, 0.145597, 0.153243, 0.120542, 0.135985, 0.133488, 0.122054]"
Oc1c(OC(F)F)ccc2c1C(c1ccco1)NCC2,"[-0.455006, 0.186784, 0.098542, -0.331334, 0.608286, -0.237638, -0.231893, -0.186963, -0.175801, 0.087501, -0.106205, 0.075779, 0.178575, -0.2487, -0.204912, 0.00942, -0.15487, -0.465786, 0.018418, -0.195063, 0.388928, 0.043151, 0.129704, 0.111545, 0.086541, 0.149968, 0.140733, 0.113156, 0.257447, 0.065321, 0.066849, 0.086047, 0.091474]"
S=c1n2c3n(nnc3cc1)C[C@H]1O[C@@H]2[C@H](O)[C@@H]1O,"[-0.515448, 0.257964, -0.115069, 0.170088, 0.050689, -0.120864, -0.230245, 0.051324, -0.056324, -0.17301, -0.109637, 0.121238, -0.301569, 0.214035, 0.103605, -0.531331, 0.139116, -0.540528, 0.142732, 0.138048, 0.110281, 0.113487, 0.085898, 0.081273, 0.068617, 0.396944, 0.069203, 0.379482]"
O=C(c1nc(-c2cnccn2)no1)N1CCn2c1nc1ccccc21,"[-0.450401, 0.432082, 0.268209, -0.384229, 0.273414, 0.129043, 0.04261, -0.271885, 0.057988, 0.060018, -0.272816, -0.227333, -0.056561, -0.168869, -0.044049, -0.018208, -0.119814, 0.394397, -0.496918, 0.150876, -0.157205, -0.119848, -0.102081, -0.187077, 0.093767, 0.109483, 0.106365, 0.105762, 0.104644, 0.103384, 0.09738, 0.094053, 0.125387, 0.106063, 0.103092, 0.119276]"
N#Cc1ccc(Cl)cc1N1[C@H]2CC[C@@H]1C[C@H](N)C2,"[-0.457956, 0.281733, -0.075806, -0.061401, -0.202906, 0.199206, -0.124428, -0.274861, 0.200685, -0.197135, 0.127595, -0.17878, -0.183299, 0.137375, -0.227376, 0.224588, -0.725823, -0.23091, 0.12534, 0.133878, 0.134937, 0.061063, 0.081492, 0.086733, 0.078204, 0.084784, 0.059717, 0.084032, 0.085647, 0.012639, 0.283966, 0.285562, 0.087147, 0.084357]"
CCn1nc(C(C)(C)c2cc(N)n(CC)n2)cc1N,"[-0.356897, 0.015981, 0.053778, -0.403819, 0.167787, 0.144453, -0.367456, -0.365356, 0.174012, -0.443533, 0.313609, -0.676722, 0.040725, 0.014954, -0.355471, -0.40152, -0.436083, 0.309777, -0.675964, 0.116069, 0.103652, 0.119249, 0.072334, 0.094353, 0.106982, 0.115263, 0.107835, 0.106768, 0.106561, 0.106623, 0.150068, 0.330236, 0.315732, 0.090329, 0.072116, 0.114032, 0.10471, 0.118193, 0.151141, 0.315444, 0.330053]"
O=C(C1CCCC1)N1CCC(n2c(=O)oc3cccnc23)CC1,"[-0.546791, 0.480844, -0.089362, -0.1385, -0.115193, -0.111262, -0.142078, -0.200055, -0.017449, -0.216749, 0.160906, -0.228408, 0.649374, -0.527192, -0.260869, 0.140128, -0.133978, -0.162966, 0.07356, -0.378571, 0.229688, -0.220342, -0.031169, 0.07647, 0.070116, 0.077471, 0.063278, 0.065593, 0.058999, 0.063695, 0.077597, 0.074266, 0.070715, 0.092232, 0.100688, 0.102273, 0.067075, 0.148279, 0.125511, 0.09396, 0.101528, 0.09896, 0.075334, 0.082397]"
CS(=O)(=O)c1ccc(C#N)cc1S(C)(=O)=O,"[-0.526934, 1.137117, -0.584139, -0.565581, -0.066483, -0.078321, -0.077427, 0.079605, 0.26944, -0.409943, -0.101504, -0.075912, 1.141881, -0.533073, -0.567635, -0.584048, 0.202779, 0.181686, 0.177361, 0.132275, 0.143399, 0.13559, 0.205053, 0.183702, 0.181112]"
Cc1ccc(C2CN(C(=O)c3ccc(OC(C)(C)C)nc3)CCO2)o1,"[-0.404274, 0.276703, -0.288309, -0.252095, 0.133396, 0.122396, -0.095147, -0.161148, 0.476969, -0.549718, -0.122632, -0.034963, -0.259139, 0.440871, -0.310968, 0.447229, -0.425831, -0.431886, -0.432055, -0.395611, 0.087114, -0.073354, 0.049061, -0.291517, -0.20046, 0.137205, 0.125422, 0.134015, 0.15084, 0.143634, 0.074281, 0.083207, 0.109749, 0.121938, 0.142172, 0.119377, 0.122118, 0.122725, 0.123707, 0.125118, 0.11529, 0.12349, 0.12609, 0.116254, 0.090856, 0.084232, 0.071613, 0.046159, 0.085877]"
CCOC(=O)c1cn(C2=NCCN2S(C)(=O)=O)c2ccc(C)cc12,"[-0.364025, 0.120154, -0.273688, 0.583248, -0.565196, -0.206721, 0.024044, -0.130098, 0.446725, -0.443309, 0.008108, -0.016679, -0.371966, 1.239725, -0.534805, -0.574551, -0.567706, 0.116985, -0.174977, -0.160651, 0.148038, -0.369899, -0.200954, 0.017856, 0.113914, 0.114664, 0.115429, 0.066547, 0.065259, 0.144739, 0.092541, 0.089226, 0.081804, 0.090819, 0.205075, 0.194053, 0.194331, 0.119962, 0.109966, 0.115829, 0.114284, 0.11621, 0.105691]"
COC(=O)C1=C(c2cncnc2)CC2CCC1N2C,"[-0.122126, -0.248856, 0.573961, -0.529119, -0.171305, 0.089857, -0.020667, 0.101123, -0.367447, 0.239643, -0.3649, 0.097185, -0.22678, 0.128495, -0.188372, -0.177861, 0.099796, -0.237704, -0.221288, 0.103911, 0.103914, 0.110698, 0.098008, 0.083993, 0.100724, 0.100821, 0.102071, 0.060425, 0.080413, 0.082379, 0.078251, 0.084957, 0.074668, 0.102575, 0.07949, 0.099067]"
O1C(c2c3c(ccc2)C2C3(O)C=CC3(OCCO3)CC2)(C)OCC1,"[-0.327752, 0.470961, -0.03581, -0.063517, 0.043152, -0.148062, -0.092058, -0.142092, -0.10405, 0.301946, -0.578397, -0.145996, -0.223571, 0.465708, -0.326313, 0.034656, 0.04089, -0.349374, -0.244297, -0.124275, -0.459178, -0.34297, 0.037495, 0.037324, 0.108858, 0.098147, 0.104514, 0.087418, 0.354513, 0.107881, 0.119068, 0.079704, 0.062857, 0.061697, 0.074305, 0.102571, 0.099818, 0.070573, 0.080365, 0.135664, 0.138767, 0.129146, 0.05657, 0.072965, 0.057707, 0.072468]"
CC(=O)Oc1ccc2ccc(=O)oc2c1OC(C)=O,"[-0.503663, 0.690225, -0.509804, -0.270197, 0.198133, -0.203244, -0.093826, -0.030191, -0.007123, -0.282834, 0.608488, -0.528093, -0.227131, 0.175267, 0.051839, -0.280087, 0.69937, -0.498925, -0.513752, 0.161978, 0.159109, 0.169405, 0.143432, 0.118435, 0.124926, 0.157702, 0.169677, 0.161101, 0.159782]"
NC1=Nc2nc3cc4c(cc3n2C(c2ccsc2)N1)OCCCO4,"[-0.695605, 0.613598, -0.608591, 0.46811, -0.52211, 0.151912, -0.264563, 0.119967, 0.143994, -0.292573, 0.10318, -0.218617, 0.277554, -0.01045, -0.165959, -0.189465, 0.12742, -0.218688, -0.486953, -0.247768, 0.066728, -0.212164, 0.073412, -0.262454, 0.349794, 0.341011, 0.151671, 0.138757, 0.059176, 0.132532, 0.154726, 0.162734, 0.312715, 0.07066, 0.065494, 0.089858, 0.090889, 0.060153, 0.069916]"
COc1c(S(C)(=O)=O)ccc(C(=O)C(=N[O-])C(C)=O)c1C,"[-0.131766, -0.240129, 0.195152, -0.223903, 1.17339, -0.522174, -0.62639, -0.626922, -0.072408, -0.13572, -0.017971, 0.379216, -0.518732, -0.213277, -0.027108, -0.412094, 0.523495, -0.460776, -0.529433, 0.031986, -0.358115, 0.09541, 0.10246, 0.094529, 0.182272, 0.179383, 0.173123, 0.11985, 0.119625, 0.127872, 0.135713, 0.11963, 0.11596, 0.126094, 0.12176]"
Cc1cc(Cl)cc(CN(C)Cn2c(=O)cc[nH]c2=O)c1O,"[-0.365934, 0.042039, -0.216062, 0.13693, -0.154094, -0.207331, -0.008738, -0.061342, -0.168796, -0.226125, 0.081763, -0.270714, 0.544567, -0.527037, -0.383223, 0.149738, -0.392783, 0.639567, -0.581531, 0.198027, -0.475835, 0.134919, 0.116422, 0.117686, 0.126521, 0.127243, 0.080837, 0.082403, 0.103446, 0.076151, 0.096261, 0.0753, 0.089961, 0.160945, 0.12167, 0.346069, 0.391079]"
N#Cc1ccc(C=CCN[C@H]2[C@@H]3CCO[C@@H]3C23CCC3)cc1,"[-0.457234, 0.27685, 0.03055, -0.102452, -0.137089, 0.129637, -0.165934, -0.095124, 0.018042, -0.425918, 0.082685, -0.090009, -0.188296, 0.074623, -0.319855, 0.125312, 0.053688, -0.180686, -0.12701, -0.176418, -0.138168, -0.104928, 0.125742, 0.115442, 0.106227, 0.099888, 0.082315, 0.048899, 0.240098, 0.021924, 0.076965, 0.081917, 0.082347, 0.060183, 0.039992, 0.046076, 0.07862, 0.073402, 0.071231, 0.068774, 0.073363, 0.077552, 0.120731, 0.126046]"
Cc1c(Br)c(=O)oc2c(C)c(O)ccc12,"[-0.373032, 0.181294, -0.156649, -0.068189, 0.564249, -0.51926, -0.223723, 0.20577, -0.060931, -0.341919, 0.291904, -0.473226, -0.266935, -0.083518, -0.107811, 0.123611, 0.142547, 0.141906, 0.124506, 0.123862, 0.12472, 0.401504, 0.134359, 0.114962]"
O=C1O[C@H]2[C@H]([C@@H]3O[C@]34[C@@](C)(C2)CCC[C@@H]4C)[C@@H]1C,"[-0.531598, 0.584634, -0.307412, 0.196054, -0.094486, 0.052883, -0.338105, 0.14638, 0.128357, -0.373001, -0.253256, -0.171042, -0.122176, -0.152235, 0.015208, -0.358018, -0.085716, -0.344241, 0.048564, 0.085978, 0.077808, 0.10797, 0.119013, 0.100331, 0.091928, 0.102514, 0.08122, 0.078863, 0.072804, 0.066262, 0.073664, 0.074403, 0.060699, 0.102893, 0.104888, 0.108182, 0.106416, 0.103781, 0.118037, 0.121552]"
CC(C)(C)C(=O)N(c1ccc(O)cc1)S(=O)(=O)c1ccccc1,"[-0.373984, 0.171002, -0.38005, -0.378517, 0.504565, -0.514329, -0.376677, 0.129999, -0.10871, -0.241958, 0.337376, -0.497136, -0.209545, -0.118434, 1.146731, -0.559807, -0.561032, -0.11686, -0.069231, -0.089429, -0.058612, -0.08327, -0.06834, 0.112708, 0.109579, 0.113669, 0.103252, 0.117761, 0.120117, 0.101926, 0.118604, 0.117038, 0.121534, 0.130153, 0.400048, 0.135841, 0.123039, 0.123599, 0.116075, 0.11182, 0.116318, 0.123165]"
Cc1ccc(-n2ncc(C(=O)O)c2C(C)(C)C)c(O)c1,"[-0.380165, 0.193947, -0.192566, -0.122802, -0.013674, 0.092225, -0.34456, 0.017336, -0.240831, 0.670458, -0.571908, -0.556023, 0.119756, 0.232269, -0.392242, -0.389917, -0.387574, 0.264832, -0.480892, -0.278806, 0.12558, 0.125516, 0.122887, 0.118003, 0.129369, 0.135841, 0.431568, 0.122767, 0.104966, 0.110257, 0.116303, 0.112961, 0.11823, 0.120145, 0.111245, 0.113371, 0.39801, 0.144117]"
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1,"[-0.683917, 0.047103, 0.497907, -0.51391, -0.396246, 0.007669, 0.485618, -0.469064, -0.216314, -0.024388, 0.652198, -0.537524, -0.52841, 0.077665, -0.122091, -0.158694, -0.167231, 0.079443, 0.050869, -0.141545, -0.082388, -0.108259, -0.085785, -0.148143, 0.297843, 0.293986, 0.099463, 0.292924, 0.105942, 0.426856, 0.107848, 0.100956, 0.098746, 0.077535, 0.068301, 0.096061, 0.102192, 0.105297, 0.103867, 0.107619]"
COC(=O)CCc1c(C)nc2c(c1C)c(=O)n(CCC#N)n2C,"[-0.124737, -0.270188, 0.627068, -0.532115, -0.286812, -0.131007, -0.085705, 0.300918, -0.401296, -0.444582, 0.284317, -0.248879, 0.191479, -0.378084, 0.466736, -0.522067, -0.130433, -0.026505, -0.194405, 0.343475, -0.48144, -0.067451, -0.236856, 0.102249, 0.101883, 0.109678, 0.123764, 0.123512, 0.089002, 0.088302, 0.133841, 0.135023, 0.129459, 0.135414, 0.128883, 0.133565, 0.099253, 0.09777, 0.141814, 0.128966, 0.106168, 0.114734, 0.125289]"
N[C@@H]1[C@@H](Br)C[C@H](C(=O)O)[C@H]1Br,"[-0.697481, 0.142486, 0.054409, -0.194438, -0.176001, -0.157381, 0.655363, -0.513018, -0.534899, 0.030799, -0.181934, 0.294444, 0.289727, 0.050027, 0.103893, 0.110224, 0.104762, 0.112647, 0.403475, 0.102894]"
NS(=O)(=O)c1c(F)cc(Br)cc1F,"[-0.804337, 1.268515, -0.589688, -0.580565, -0.362182, 0.36447, -0.123273, -0.287863, 0.186224, -0.084172, -0.287681, 0.355164, -0.12775, 0.365423, 0.36917, 0.16907, 0.169472]"
CC1OCCC1Sc1cnn(C)c(=O)c1Cl,"[-0.404339, 0.235504, -0.329913, 0.07489, -0.197218, -0.036401, -0.120326, 0.014974, -0.011258, -0.220224, 0.126998, -0.252953, 0.396409, -0.537822, -0.004868, -0.036465, 0.116533, 0.121085, 0.122472, 0.047387, 0.059234, 0.046533, 0.094696, 0.097001, 0.087744, 0.116127, 0.130283, 0.126912, 0.137006]"
Clc1cccc(Cl)c1CN1CCOC(C2CCCO2)C1,"[-0.107186, 0.126038, -0.171876, -0.058707, -0.172911, 0.11565, -0.11622, -0.032951, -0.05792, -0.188917, -0.074064, 0.047355, -0.303242, 0.110935, 0.159387, -0.185411, -0.156352, 0.076415, -0.327396, -0.104521, 0.129777, 0.118881, 0.129353, 0.062474, 0.08593, 0.054386, 0.075648, 0.072022, 0.051772, 0.040915, 0.039957, 0.084333, 0.08569, 0.073261, 0.081706, 0.048432, 0.041874, 0.079854, 0.065625]"
COc1cc(OC)c(-c2cc(C(C)N)c(C)s2)c(OC)c1,"[-0.127762, -0.205798, 0.317016, -0.421763, 0.27275, -0.197655, -0.129311, -0.204191, 0.054665, -0.217493, -0.050636, 0.237797, -0.381017, -0.716315, 0.029968, -0.350701, -0.042963, 0.267273, -0.197503, -0.125927, -0.409361, 0.097777, 0.097651, 0.108172, 0.122632, 0.099395, 0.097883, 0.110203, 0.121242, 0.039669, 0.114742, 0.112839, 0.109406, 0.279911, 0.284856, 0.119443, 0.117758, 0.124925, 0.09794, 0.097948, 0.106626, 0.137908]"
O=c1n2c(ncc1C(=O)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]21,"[-0.518259, 0.517291, -0.251513, 0.540573, -0.478675, 0.194966, -0.301791, 0.543389, -0.512273, -0.46676, -0.293397, 0.318081, -0.307151, 0.105928, 0.038433, -0.532287, 0.149222, -0.546182, -0.002639, 0.113073, 0.134762, 0.150462, 0.149118, 0.079927, 0.085864, 0.090111, 0.05503, 0.371816, 0.066798, 0.389905, 0.116179]"
O(c1c(O)c2c(cc1)CC1[N+](C)(C2)CCc2c1cc(O)c(OC)c2)C,"[-0.209165, 0.129884, 0.173933, -0.461579, -0.093416, 0.04377, -0.153773, -0.208486, -0.213109, 0.065362, 0.163758, -0.264762, -0.077741, -0.050651, -0.181872, 0.044826, -0.029021, -0.257036, 0.227113, -0.473132, 0.136557, -0.202302, -0.12701, -0.268769, -0.122318, 0.402055, 0.120745, 0.128121, 0.12646, 0.105198, 0.094302, 0.141537, 0.148033, 0.145715, 0.115227, 0.116103, 0.104752, 0.116414, 0.12163, 0.099248, 0.144189, 0.405438, 0.103728, 0.103206, 0.117022, 0.130712, 0.100222, 0.11502, 0.10386]"
CC1CC(Nc2ccc(S(C)(=O)=O)cc2)C(=O)N1c1ccccc1,"[-0.392142, 0.185752, -0.237128, 0.057726, -0.400638, 0.270111, -0.209395, -0.061503, -0.167082, 1.138584, -0.526738, -0.609656, -0.607749, -0.057161, -0.221126, 0.464395, -0.520046, -0.204265, 0.194717, -0.180106, -0.08144, -0.116928, -0.082821, -0.190178, 0.11026, 0.121698, 0.127174, 0.047106, 0.098222, 0.106876, 0.076333, 0.290973, 0.128324, 0.117193, 0.172978, 0.174046, 0.180985, 0.120617, 0.119917, 0.126056, 0.107754, 0.10545, 0.105347, 0.117508]"
CC(C)(C)N=c1n(C(C)(C)C)oc(=O)n1C(C)(C)C,"[-0.407112, 0.408187, -0.412187, -0.425557, -0.433035, 0.399754, -0.12693, 0.338997, -0.426603, -0.416363, -0.404148, -0.234403, 0.647445, -0.545319, -0.326495, 0.404932, -0.416698, -0.417101, -0.418787, 0.112276, 0.111633, 0.114925, 0.119182, 0.121069, 0.11089, 0.104769, 0.11923, 0.120549, 0.118574, 0.116728, 0.131202, 0.12167, 0.115761, 0.121805, 0.123592, 0.125755, 0.120105, 0.125404, 0.122599, 0.119639, 0.11602, 0.122891, 0.120853, 0.113978, 0.122808, 0.117516]"
CC(c1ncnn1CCO)N(C)C1CCCCC1,"[-0.375328, 0.093269, 0.22891, -0.459809, 0.144835, -0.356768, 0.089557, -0.099329, 0.100073, -0.536496, -0.224328, -0.233038, 0.118778, -0.170816, -0.119549, -0.122762, -0.113585, -0.185489, 0.12239, 0.130404, 0.112271, 0.034482, 0.118639, 0.109553, 0.090173, 0.079249, 0.046097, 0.370272, 0.10748, 0.102178, 0.070594, 0.044695, 0.079931, 0.073197, 0.065213, 0.064224, 0.064933, 0.062592, 0.064518, 0.067467, 0.073636, 0.067689]"
Nc1nccnc1C(=O)N1CCC(C2N=c3ccccc3=N2)CC1,"[-0.636953, 0.408595, -0.406151, 0.088058, -0.038232, -0.244148, -0.037233, 0.436963, -0.5687, -0.146969, -0.01354, -0.182696, 0.003629, 0.20192, -0.409905, 0.204229, -0.155204, -0.062208, -0.063906, -0.153847, 0.201705, -0.403503, -0.17891, -0.015062, 0.337054, 0.338835, 0.09544, 0.095158, 0.063296, 0.077167, 0.094106, 0.084469, 0.070558, 0.096874, 0.124988, 0.116001, 0.115428, 0.124652, 0.090141, 0.090335, 0.066326, 0.091242]"
Cc1cc2cccc(CN3CCC(C(O)C(C)C)CC3)c2o1,"[-0.410411, 0.302425, -0.345721, 0.023011, -0.148982, -0.121679, -0.146816, 0.00169, -0.062103, -0.192294, -0.017679, -0.17232, -0.039359, 0.18458, -0.562828, 0.047291, -0.364189, -0.352897, -0.172866, -0.027584, 0.137048, -0.21817, 0.136771, 0.137058, 0.140278, 0.160083, 0.112231, 0.101044, 0.106642, 0.078724, 0.055291, 0.05198, 0.046245, 0.077114, 0.082706, 0.055672, 0.047195, 0.371688, 0.046561, 0.104591, 0.09818, 0.10281, 0.099218, 0.093295, 0.10565, 0.070587, 0.074029, 0.038223, 0.065986]"
n1n2nc3c(c2n2c1N(CC)C(NCC)=Nc1c-2cccc1)cccc3,"[-0.384825, 0.267582, -0.411967, 0.164558, -0.101307, 0.098725, -0.114143, 0.360978, -0.274406, 0.053265, -0.35191, 0.480984, -0.410607, 0.091692, -0.360304, -0.512176, 0.178835, 0.095363, -0.156864, -0.09998, -0.094187, -0.164272, -0.113276, -0.127929, -0.100548, -0.16623, 0.064657, 0.08242, 0.121566, 0.11174, 0.115628, 0.292442, 0.056912, 0.069063, 0.120472, 0.112144, 0.111762, 0.118711, 0.109414, 0.10997, 0.125166, 0.100144, 0.103215, 0.104157, 0.123366]"
O=c1n2c3c(cccc3)c3c2c([nH]c(=O)c3)c(OC)c1OC,"[-0.508346, 0.429373, -0.137114, 0.165729, -0.026749, -0.100518, -0.119275, -0.066961, -0.169439, 0.067895, 0.014468, 0.091703, -0.344222, 0.549811, -0.600771, -0.28274, 0.111948, -0.151959, -0.129902, -0.035754, -0.178919, -0.142791, 0.121981, 0.110614, 0.112679, 0.130279, 0.322905, 0.1516, 0.102772, 0.109985, 0.102061, 0.094632, 0.102606, 0.102421]"
N#CC(C(=O)c1ccc(Br)o1)c1ccccc1F,"[-0.440256, 0.319171, -0.129738, 0.381346, -0.418294, 0.071469, -0.134967, -0.222191, 0.227085, -0.029688, -0.143278, -0.057325, -0.107827, -0.103961, -0.056531, -0.216379, 0.251439, -0.15175, 0.14078, 0.153534, 0.171832, 0.123006, 0.115654, 0.115169, 0.141701]"
Cn1nccc1-c1ccc2nc(C3CCNCC3)nn2c1,"[-0.249572, 0.181758, -0.344413, -0.016917, -0.287505, 0.067761, -0.004591, -0.106629, -0.177385, 0.279974, -0.518845, 0.336806, -0.026719, -0.175069, 0.020322, -0.451382, 0.024648, -0.181253, -0.414829, 0.165621, -0.042121, 0.137915, 0.118308, 0.116884, 0.120919, 0.148289, 0.126746, 0.146552, 0.075756, 0.07869, 0.081771, 0.063446, 0.051, 0.237682, 0.062679, 0.060116, 0.076489, 0.080529, 0.136567]"
S(=O)(=O)(N1CC(=NNC(=N)N)C1)c1ccc(C)cc1,"[1.118037, -0.572183, -0.570273, -0.320781, -0.089652, 0.18767, -0.240503, -0.293625, 0.628564, -0.845468, -0.721008, -0.087838, -0.121816, -0.078839, -0.149466, 0.186951, -0.383165, -0.15499, -0.07436, 0.105087, 0.113733, 0.278609, 0.332744, 0.326621, 0.355013, 0.102641, 0.110109, 0.122351, 0.119386, 0.126112, 0.127302, 0.12142, 0.118992, 0.122627]"
FC(F)C1CC(c2ccc(Cl)cc2)Nc2ccnn21,"[-0.215137, 0.412061, -0.228401, -0.005091, -0.22635, 0.137264, 0.038799, -0.107104, -0.157006, 0.157647, -0.145933, -0.157005, -0.124734, -0.429645, 0.271613, -0.382972, 0.010325, -0.35879, 0.043501, 0.049236, 0.094414, 0.116401, 0.105538, 0.049461, 0.109662, 0.129569, 0.129685, 0.116285, 0.295183, 0.153355, 0.11817]"
Cl[C@@H]1[C@@H](C(=O)C(=NO)n2ncnc2)CCCC1,"[-0.196744, 0.117623, -0.141031, 0.392697, -0.398872, 0.125582, -0.169296, -0.325612, 0.084569, -0.29386, 0.152601, -0.405104, 0.112451, -0.136253, -0.121893, -0.120817, -0.177529, 0.087186, 0.095243, 0.3875, 0.129674, 0.136689, 0.088801, 0.084008, 0.075964, 0.074577, 0.078853, 0.075255, 0.094852, 0.092887]"
CCOc1c(C(=O)O)csc1Br,"[-0.360648, 0.117283, -0.255189, 0.184265, -0.156197, 0.68033, -0.542979, -0.544141, -0.165159, 0.143958, -0.123758, -0.019342, 0.117614, 0.114075, 0.111662, 0.060153, 0.049493, 0.420835, 0.167747]"
O=C1C=C[C@]2(C)[C@@H]3[C@@](O)(C[C@](C=C)(C)C(=O)C3)CC[C@H]2C1(C)C,"[-0.485144, 0.450836, -0.254682, -0.048519, 0.131763, -0.379078, -0.09634, 0.321677, -0.555788, -0.268825, 0.082842, -0.064362, -0.333691, -0.366328, 0.473177, -0.468202, -0.280482, -0.200885, -0.131223, -0.081168, 0.093422, -0.3683, -0.37493, 0.127698, 0.106722, 0.116088, 0.116923, 0.120607, 0.0699, 0.368017, 0.100151, 0.088061, 0.091175, 0.133232, 0.13339, 0.105111, 0.121386, 0.122886, 0.112723, 0.111462, 0.080204, 0.094211, 0.074949, 0.078077, 0.062727, 0.108497, 0.113456, 0.114914, 0.11223, 0.113172, 0.106262]"
O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(CCO)C(=O)N1,"[-0.568103, 0.718621, -0.506554, 0.563999, -0.496774, -0.126979, 0.033848, -0.114642, -0.201267, 0.271101, -0.248524, 0.257885, -0.204589, -0.075049, -0.123876, -0.068914, -0.209236, -0.214301, -0.097667, -0.203125, 0.121413, -0.553679, 0.561295, -0.48789, -0.502154, 0.364621, 0.108514, 0.134612, 0.131442, 0.107149, 0.104987, 0.10583, 0.128087, 0.129641, 0.121676, 0.100426, 0.096916, 0.05036, 0.060675, 0.373929, 0.356297]"
s1c2nc(N3CCOCC3)oc(=O)c2c(C)c1C,"[0.009539, 0.215869, -0.530944, 0.539051, -0.17321, -0.066903, 0.028713, -0.29398, 0.035943, -0.07724, -0.319299, 0.596163, -0.506101, -0.276686, 0.090819, -0.355652, 0.009421, -0.350152, 0.090232, 0.101508, 0.06026, 0.087431, 0.085673, 0.058261, 0.092044, 0.108262, 0.117901, 0.116561, 0.127203, 0.123797, 0.13257, 0.122945]"
COc1ccc(C(N)(CN(C)C)C(C)C)cc1OC,"[-0.12993, -0.240952, 0.132825, -0.199539, -0.116402, 0.056543, 0.214546, -0.724172, -0.090661, -0.099684, -0.224117, -0.22955, 0.051655, -0.363656, -0.36164, -0.243725, 0.144195, -0.221993, -0.12782, 0.089619, 0.090473, 0.103065, 0.124579, 0.09916, 0.286273, 0.278475, 0.044546, 0.076093, 0.095174, 0.095053, 0.070805, 0.095733, 0.070941, 0.096638, 0.049093, 0.104781, 0.106991, 0.098189, 0.103727, 0.096051, 0.104722, 0.118914, 0.095258, 0.084548, 0.095177]"
Cc1ccccc1-c1cc(=O)n2ncc(C(C)C)c2[nH]1,"[-0.378042, 0.1326, -0.160134, -0.085286, -0.108611, -0.126299, -0.046569, 0.273441, -0.421491, 0.526285, -0.519371, -0.009484, -0.305493, -0.022203, -0.1449, 0.132657, -0.366148, -0.367316, 0.204963, -0.327503, 0.121749, 0.120173, 0.125222, 0.112691, 0.10759, 0.110782, 0.115314, 0.167054, 0.125593, 0.046512, 0.107152, 0.1053, 0.110979, 0.104572, 0.111383, 0.107127, 0.319708]"
O=S(=O)(c1c(Cl)nc2ccccn12)N1CCOCC1C1CC1,"[-0.550623, 1.114664, -0.570657, -0.230792, 0.240612, -0.032812, -0.478141, 0.316585, -0.19151, -0.050757, -0.153704, 0.009526, 0.06504, -0.336488, -0.053339, 0.053318, -0.290336, 0.016426, 0.092157, -0.056804, -0.243835, -0.234613, 0.149537, 0.123412, 0.13045, 0.131021, 0.078423, 0.085227, 0.081373, 0.052918, 0.082547, 0.061126, 0.072423, 0.074287, 0.11259, 0.109228, 0.110835, 0.110688]"
CCCN1c2ccc(N)cc2N(CCO)CC1(CC)CC,"[-0.325142, -0.111485, -0.023214, -0.240512, 0.065598, -0.176511, -0.269042, 0.287721, -0.678251, -0.342615, 0.12501, -0.138628, -0.076331, 0.095721, -0.557606, -0.105843, 0.196671, -0.147567, -0.321818, -0.152411, -0.31789, 0.100888, 0.099411, 0.101407, 0.0654, 0.075412, 0.06865, 0.062831, 0.102353, 0.11103, 0.308952, 0.30833, 0.118844, 0.070606, 0.078247, 0.045235, 0.071042, 0.372234, 0.066279, 0.072583, 0.08016, 0.077758, 0.104369, 0.097663, 0.104588, 0.073659, 0.07836, 0.098674, 0.104059, 0.09512]"
COc1ccc(-c2noc(C(C)OCC3CCCCO3)n2)cc1OC,"[-0.134445, -0.175722, 0.157875, -0.222849, -0.106316, 0.008378, 0.302746, -0.285113, -0.078708, 0.342378, 0.155401, -0.387554, -0.29063, -0.003637, 0.184618, -0.203639, -0.107353, -0.169784, 0.070397, -0.324191, -0.485577, -0.218171, 0.151157, -0.202645, -0.132047, 0.100001, 0.11197, 0.10153, 0.126264, 0.112303, 0.073593, 0.131752, 0.130877, 0.125779, 0.074823, 0.058254, 0.039578, 0.081765, 0.079902, 0.06957, 0.069832, 0.073017, 0.080707, 0.037654, 0.059831, 0.135805, 0.096048, 0.096522, 0.088057]"
Nc1cc(Cl)cc(Br)c1N1CCOCC1,"[-0.639772, 0.277162, -0.303813, 0.192307, -0.130452, -0.273533, 0.069865, -0.086041, -0.006695, -0.186599, -0.071835, 0.056527, -0.300092, 0.046673, -0.067939, 0.332274, 0.316552, 0.140969, 0.138202, 0.088579, 0.047818, 0.049809, 0.060433, 0.077014, 0.036412, 0.075054, 0.061122]"
Clc1ccc(N2S(=O)C3=C(C2=O)CCCC3)cc1,"[-0.143472, 0.15103, -0.145889, -0.142659, 0.201035, -0.33228, 0.601653, -0.528046, -0.049004, -0.04169, 0.491638, -0.482777, -0.13841, -0.12382, -0.120794, -0.139737, -0.157379, -0.146367, 0.131402, 0.130518, 0.099126, 0.098266, 0.078858, 0.078614, 0.077934, 0.082243, 0.104099, 0.100108, 0.135542, 0.130258]"
CN1CCN(C2=Nc3cscc3N(C)c3ccc(Cl)cc32)CC1,"[-0.232425, -0.187248, -0.053641, -0.051319, -0.169305, 0.31586, -0.44407, 0.15516, -0.2871, 0.085961, -0.302156, 0.094251, -0.143686, -0.211477, 0.154932, -0.164197, -0.135946, 0.144458, -0.141672, -0.166263, -0.064555, -0.039105, -0.041743, 0.097357, 0.072413, 0.102682, 0.067352, 0.089464, 0.085935, 0.063429, 0.163314, 0.155447, 0.111953, 0.092903, 0.11322, 0.125491, 0.129923, 0.129295, 0.087406, 0.069952, 0.071175, 0.056574]"
Cc1nc(-c2c(C)nn(C)c2C)c(C(C)CC(=O)O)s1,"[-0.395056, 0.262796, -0.407302, 0.160357, -0.209188, 0.201597, -0.374363, -0.416465, 0.157174, -0.24217, 0.144069, -0.380167, -0.084163, 0.088552, -0.369018, -0.345208, 0.703032, -0.521013, -0.573783, -0.039718, 0.139159, 0.145068, 0.138318, 0.129775, 0.125761, 0.123618, 0.113752, 0.115482, 0.133787, 0.124718, 0.127662, 0.13344, 0.069499, 0.108832, 0.112321, 0.119274, 0.134702, 0.122862, 0.422006]"
ON=C(Nc1ccccc1)C(=NO)Nc1ccccc1,"[-0.39327, -0.24453, 0.252828, -0.392103, 0.241295, -0.20661, -0.08196, -0.130943, -0.083145, -0.192775, 0.247238, -0.244309, -0.392806, -0.385857, 0.239929, -0.207118, -0.082906, -0.128892, -0.08339, -0.191758, 0.388656, 0.292655, 0.122205, 0.104421, 0.102695, 0.107056, 0.114657, 0.388546, 0.290716, 0.121823, 0.104275, 0.101684, 0.106896, 0.114796]"
Fc1ccc(C(=O)/C=C\N(O)Cc2ccccc2)cc1,"[-0.164792, 0.31023, -0.226296, -0.078869, -0.045983, 0.435319, -0.485553, -0.375062, 0.05352, 0.137888, -0.471346, -0.107015, 0.069371, -0.144099, -0.089091, -0.100855, -0.088627, -0.150363, -0.07191, -0.229332, 0.140177, 0.115155, 0.121822, 0.104475, 0.34701, 0.108258, 0.090941, 0.108317, 0.107435, 0.102483, 0.102556, 0.109818, 0.119273, 0.145148]"
Cc1nc(N2CCCC(CO)(CO)C2)c2cnn(C)c2n1,"[-0.4341, 0.498584, -0.521061, 0.348477, -0.099684, -0.020716, -0.139286, -0.180368, 0.038212, 0.060471, -0.545771, 0.065113, -0.543359, -0.081231, -0.225965, -0.02056, -0.314827, 0.139583, -0.238188, 0.266469, -0.528407, 0.137324, 0.140702, 0.138439, 0.070597, 0.073765, 0.091738, 0.080661, 0.075662, 0.086354, 0.064262, 0.0492, 0.32354, 0.068106, 0.051811, 0.369796, 0.079392, 0.087839, 0.115569, 0.120671, 0.12946, 0.121726]"
Cc1ccc(-c2nc(N)n(S(C)(=O)=O)n2)cc1,"[-0.374457, 0.165607, -0.164385, -0.105331, 0.005263, 0.313865, -0.557317, 0.53207, -0.664493, -0.191611, 1.250204, -0.53255, -0.550017, -0.585553, -0.373749, -0.109005, -0.165162, 0.117905, 0.117154, 0.11851, 0.111191, 0.108177, 0.341852, 0.354106, 0.21443, 0.204065, 0.201541, 0.106617, 0.111076]"
O=C(O)c1cc(=O)c2cccc(Br)c2n1C1CC1,"[-0.526436, 0.629392, -0.516042, 0.084396, -0.299416, 0.435719, -0.514993, -0.093833, -0.082691, -0.092276, -0.115178, 0.022358, -0.090879, 0.128267, -0.100005, 0.06506, -0.247238, -0.234769, 0.431064, 0.157353, 0.1197, 0.120145, 0.130074, 0.074188, 0.130695, 0.132386, 0.12813, 0.124832]"
O(N=[N+](O)N(CC)CC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"[-0.094067, 0.037242, 0.409467, -0.365092, -0.157755, 0.002189, -0.360717, 0.013328, -0.37034, 0.284512, -0.324634, 0.088095, 0.059719, -0.51884, 0.109877, -0.566563, 0.128606, -0.549399, 0.103173, -0.545684, 0.436006, 0.10324, 0.095168, 0.122427, 0.138654, 0.104489, 0.084422, 0.10955, 0.114602, 0.116567, 0.141419, 0.07642, 0.062683, 0.071796, 0.08502, 0.394872, 0.057964, 0.372038, 0.063525, 0.389054, 0.08277, 0.394196]"
Nc1cc(=O)n(C2c3ccccc3Oc3ccccc32)c(=O)[nH]1,"[-0.6631, 0.514072, -0.559392, 0.552251, -0.525522, -0.294463, 0.11535, -0.056808, -0.081532, -0.129826, -0.087528, -0.207392, 0.208534, -0.244912, 0.209009, -0.207498, -0.087387, -0.129074, -0.086181, -0.058941, 0.647439, -0.559919, -0.482136, 0.35732, 0.358006, 0.175376, 0.080211, 0.10631, 0.103882, 0.104169, 0.131111, 0.132567, 0.104637, 0.10361, 0.104373, 0.353383]"
CCOC(=O)c1c[nH]c2ccc3nc(C)cn3c2c1=O,"[-0.364094, 0.127273, -0.313194, 0.606455, -0.531748, -0.28065, 0.110508, -0.25158, 0.158963, -0.188955, -0.143239, 0.260515, -0.507888, 0.259781, -0.386224, -0.205133, 0.056015, -0.037154, 0.374916, -0.486613, 0.114481, 0.111576, 0.116266, 0.067738, 0.063658, 0.117019, 0.333813, 0.132747, 0.146917, 0.128933, 0.129881, 0.129534, 0.149483]"
CN1CCC[C@H](n2ccc3cc(N=C(N)c4ccco4)ccc23)CC1,"[-0.227349, -0.200263, -0.01843, -0.132589, -0.186667, 0.139137, -0.08212, -0.051581, -0.29099, 0.038924, -0.239763, 0.223856, -0.503051, 0.395249, -0.665144, 0.095308, -0.183426, -0.199894, 0.043004, -0.143957, -0.195236, -0.180162, 0.092421, -0.209373, -0.022009, 0.071999, 0.095269, 0.098684, 0.055774, 0.039273, 0.080029, 0.082103, 0.084016, 0.079736, 0.057588, 0.113969, 0.133475, 0.122156, 0.320196, 0.333036, 0.144798, 0.148087, 0.117188, 0.111453, 0.109426, 0.092365, 0.087149, 0.051313, 0.075024]"
O=C(NCc1ccncc1)c1c2ccccc2n2ccsc12,"[-0.596536, 0.577232, -0.41686, -0.021939, 0.117144, -0.192885, 0.099464, -0.364769, 0.094442, -0.197104, -0.231438, 0.009609, -0.137816, -0.11702, -0.109252, -0.173567, 0.110901, -0.029218, -0.009206, -0.233809, 0.096267, 0.078939, 0.311926, 0.067494, 0.103077, 0.114154, 0.085014, 0.081285, 0.119087, 0.116082, 0.104404, 0.104025, 0.120996, 0.14626, 0.173617]"
CNC(=O)c1ccc(C(=O)NC(C)(COC)C(F)(F)F)cn1,"[-0.157646, -0.346291, 0.476893, -0.566878, 0.118648, -0.123675, -0.058224, -0.074915, 0.541237, -0.523843, -0.449379, 0.13155, -0.406058, -0.004988, -0.243687, -0.129108, 0.708728, -0.241909, -0.246276, -0.239409, 0.075774, -0.330311, 0.107874, 0.095074, 0.107696, 0.291199, 0.131025, 0.128991, 0.300753, 0.138973, 0.138897, 0.13043, 0.078905, 0.07003, 0.083275, 0.10335, 0.083117, 0.100178]"
Cc1cc(Br)c(C)c(O)c1CC(=O)O,"[-0.365513, 0.13838, -0.251574, 0.078348, -0.130827, -0.029551, -0.357973, 0.226773, -0.468696, -0.061602, -0.297014, 0.709742, -0.563621, -0.566909, 0.118864, 0.124956, 0.121639, 0.123738, 0.12494, 0.127907, 0.117099, 0.389189, 0.135742, 0.135138, 0.420826]"
O=C1C=C2C(=CC[C@H]3[C@@]2(C)CC(=O)[C@@H](O)C3(C)C)[C@@H](O)[C@]1(C=C)C,"[-0.4714, 0.44424, -0.298205, 0.100277, -0.034984, -0.077721, -0.157657, -0.081249, 0.139754, -0.379998, -0.315766, 0.444848, -0.460742, 0.064578, -0.533842, 0.155075, -0.384839, -0.38525, 0.179413, -0.559423, 0.006151, -0.056168, -0.333125, -0.362643, 0.131547, 0.107879, 0.098839, 0.095987, 0.064696, 0.124853, 0.11891, 0.121451, 0.123937, 0.121558, 0.082583, 0.368902, 0.11785, 0.116845, 0.105876, 0.119622, 0.111383, 0.1086, 0.030958, 0.360954, 0.0972, 0.138044, 0.134673, 0.121872, 0.12633, 0.107325]"
O=C(OCc1nnc(C2CC2)n1C1CC1)c1cc(F)ccc1F,"[-0.512447, 0.589371, -0.26535, 0.000129, 0.200909, -0.307655, -0.317561, 0.255942, -0.083569, -0.21879, -0.21141, -0.106708, 0.088055, -0.250559, -0.246487, -0.155348, -0.202088, 0.279825, -0.160096, -0.162073, -0.192228, 0.287991, -0.141821, 0.116417, 0.092939, 0.105018, 0.115019, 0.120383, 0.11943, 0.119624, 0.094959, 0.125592, 0.12799, 0.125455, 0.122294, 0.154282, 0.144346, 0.148221]"
O=C(NNC(=O)c1n2c(nc1C)cccc2)c1occc1,"[-0.520504, 0.464043, -0.292071, -0.295489, 0.492257, -0.532658, -0.173771, 0.047294, 0.293721, -0.504513, 0.268975, -0.392541, -0.193413, -0.055736, -0.168415, 0.016127, 0.058928, -0.138264, 0.063656, -0.197294, -0.158658, 0.29138, 0.273525, 0.134442, 0.136065, 0.145088, 0.143266, 0.114607, 0.129796, 0.122524, 0.12146, 0.150165, 0.156006]"
CCCn1ccnc(Oc2cccc(C)c2N)c1=O,"[-0.324058, -0.100007, -0.028396, -0.054357, -0.064109, -0.026311, -0.369681, 0.284576, -0.21745, 0.138548, -0.195701, -0.124194, -0.165476, 0.060484, -0.358375, 0.133432, -0.630662, 0.368595, -0.529518, 0.106424, 0.106574, 0.099995, 0.073021, 0.084458, 0.086066, 0.095394, 0.125813, 0.110136, 0.134799, 0.103692, 0.105826, 0.122814, 0.11573, 0.111952, 0.309713, 0.310253]"
O=c1cc(CSc2nnnn2-c2ccccc2)[nH]c2ncnn12,"[-0.495944, 0.535269, -0.403046, 0.294366, -0.230375, 4.1e-05, 0.155627, -0.284826, -0.060368, -0.120432, 0.060419, 0.127278, -0.152248, -0.058546, -0.084001, -0.065895, -0.168668, -0.357967, 0.426891, -0.490813, 0.179266, -0.304182, -0.042891, 0.176738, 0.15469, 0.164061, 0.124617, 0.113, 0.115033, 0.117582, 0.122087, 0.323096, 0.130141]"
CC1OC(Sc2ncccn2)CCC1N(C)C,"[-0.400056, 0.21222, -0.321917, 0.213869, -0.139473, 0.354019, -0.390202, 0.151583, -0.224426, 0.156627, -0.401471, -0.201634, -0.157644, 0.037774, -0.155815, -0.228866, -0.234351, 0.11975, 0.11279, 0.121761, 0.045015, 0.051422, 0.097061, 0.13233, 0.100377, 0.103895, 0.086616, 0.080527, 0.089309, 0.036072, 0.076566, 0.101504, 0.09599, 0.097356, 0.077533, 0.103887]"
C[C@@H]1C[C@]23CCN(C4CC4)[C@H](Cc4ccc(O)cc42)[C@@]3(C)O1,"[-0.402327, 0.259092, -0.261112, 0.043952, -0.184251, -0.01979, -0.221851, 0.082225, -0.255904, -0.2578, 0.042637, -0.216812, 0.026943, -0.117435, -0.274998, 0.324575, -0.51086, -0.273426, 0.04551, 0.249412, -0.417367, -0.358595, 0.113909, 0.114928, 0.115111, 0.029136, 0.100042, 0.094093, 0.085911, 0.081906, 0.040206, 0.072071, 0.04488, 0.106684, 0.119499, 0.120717, 0.109913, 0.06229, 0.089151, 0.086479, 0.107948, 0.123903, 0.398303, 0.130439, 0.116261, 0.111838, 0.122565]"
Clc1c(C#N)ccc(N2C(=O)N3C(C(O)CC3)C2)c1C,"[-0.073476, 0.070651, -0.01917, 0.277065, -0.439986, -0.079509, -0.167642, 0.168359, -0.234344, 0.577888, -0.559817, -0.270329, 0.052558, 0.230379, -0.58829, -0.237051, -0.003085, -0.061453, 0.035363, -0.366468, 0.131532, 0.134338, 0.071129, 0.052224, 0.3845, 0.104925, 0.096751, 0.066166, 0.089352, 0.091277, 0.079931, 0.128036, 0.130783, 0.127415]"
CCC1(C)NC(C(=O)O)Cc2c1[nH]c1ccccc21,"[-0.325801, -0.139665, 0.248595, -0.422374, -0.461691, 0.022524, 0.647375, -0.556347, -0.540475, -0.167947, -0.082708, 0.093833, -0.330332, 0.164925, -0.203681, -0.113684, -0.135905, -0.135702, -0.036063, 0.0984, 0.100813, 0.097698, 0.073422, 0.084572, 0.121003, 0.115962, 0.115181, 0.253126, 0.068199, 0.428918, 0.089948, 0.096942, 0.309107, 0.118892, 0.098871, 0.098231, 0.105838]"
O=C1C(O)=CC2(c3c(cc(O)cc3)CCC2)C(OC)=C1,"[-0.482749, 0.417556, 0.179742, -0.474829, -0.292022, 0.069648, -0.028586, 0.098105, -0.289825, 0.329043, -0.514505, -0.268868, -0.094492, -0.156735, -0.128151, -0.15666, 0.270798, -0.160912, -0.134954, -0.425208, 0.39613, 0.127059, 0.130637, 0.405922, 0.126268, 0.099474, 0.085259, 0.082612, 0.074853, 0.075227, 0.084649, 0.088064, 0.112439, 0.105792, 0.107354, 0.141863]"
Cc1c(C(C2CCCN2)N(C)C)c2ccccc2n1C,"[-0.384046, 0.151539, -0.158229, 0.055563, 0.13589, -0.178229, -0.143603, 0.015551, -0.464478, -0.149937, -0.22744, -0.225505, -0.035749, -0.138193, -0.139427, -0.113825, -0.200383, 0.098757, -0.037649, -0.212398, 0.120568, 0.123076, 0.120249, 0.040791, 0.035225, 0.072518, 0.079815, 0.073484, 0.069604, 0.059526, 0.038292, 0.248201, 0.066011, 0.097047, 0.101759, 0.074417, 0.091001, 0.101547, 0.100875, 0.098085, 0.096653, 0.109589, 0.102974, 0.1233, 0.107184]"
Nc1nc(C(=O)c2ccc(Cl)c(Cl)c2)no1,"[-0.678046, 0.611856, -0.559978, 0.234066, 0.405266, -0.399157, -0.012951, -0.084451, -0.127645, 0.102084, -0.090775, 0.093831, -0.090559, -0.14305, -0.275079, -0.135357, 0.376483, 0.379945, 0.116211, 0.135778, 0.141528]"
CCOC(=O)C1C2C(=O)Nc3ccccc3C(O)C12C,"[-0.363906, 0.118229, -0.286071, 0.619507, -0.551915, -0.227162, -0.212278, 0.574874, -0.574309, -0.425113, 0.189848, -0.190768, -0.084157, -0.108271, -0.125881, -0.059295, 0.176522, -0.53232, 0.109872, -0.384576, 0.113982, 0.116789, 0.117628, 0.06588, 0.070413, 0.138249, 0.141695, 0.32396, 0.12263, 0.105033, 0.105324, 0.103202, 0.073998, 0.368166, 0.118873, 0.132191, 0.119157]"
O=c1oc2c(cc(O)cc2)cc1C(=O)/C=C/c1cc2c(cc1)OCO2,"[-0.511917, 0.573812, -0.25203, 0.230343, -0.012224, -0.238228, 0.308155, -0.508003, -0.196693, -0.172786, -0.013104, -0.201073, 0.461497, -0.499382, -0.265142, -0.023019, 0.076717, -0.241083, 0.160026, 0.167854, -0.197784, -0.127966, -0.248266, 0.218794, -0.251883, 0.148264, 0.409505, 0.13551, 0.144841, 0.138107, 0.122396, 0.110148, 0.144564, 0.140175, 0.113241, 0.077685, 0.078947]"
c1ccc2c(c1)cc1n2CCNC1c1ccncc1,"[-0.136804, -0.111226, -0.196369, 0.107768, 0.028916, -0.140852, -0.328827, 0.113502, -0.075184, -0.037967, -0.011987, -0.435339, 0.072557, 0.108679, -0.203356, 0.100937, -0.359774, 0.098124, -0.186206, 0.099579, 0.100413, 0.112557, 0.109565, 0.139708, 0.075007, 0.091332, 0.053413, 0.087521, 0.269193, 0.053004, 0.122063, 0.081662, 0.083749, 0.11464]"
S1/C(=C/c2occc2)C(=O)N(c2sccn2)C1=N,"[-0.067644, -0.076756, -0.138342, 0.198868, -0.108057, 0.055419, -0.20398, -0.215027, 0.508496, -0.456444, -0.251914, 0.279211, 0.070834, -0.211585, 0.041333, -0.35619, 0.395637, -0.663027, 0.141614, 0.127187, 0.146961, 0.156316, 0.164405, 0.118903, 0.343784]"
CC1(C)CC2=NCN(Cc3ccc4c(c3)OCO4)CC2=C(O)C1,"[-0.389409, 0.244114, -0.385536, -0.261046, 0.28704, -0.45873, 0.117779, -0.216895, -0.070063, 0.078045, -0.172447, -0.197463, 0.148057, 0.159002, -0.24413, -0.257658, 0.22883, -0.259252, -0.028943, -0.225681, 0.315803, -0.476032, -0.265629, 0.111137, 0.105975, 0.108674, 0.103932, 0.108012, 0.113128, 0.100217, 0.098982, 0.045566, 0.061753, 0.054067, 0.078602, 0.10669, 0.133202, 0.136508, 0.069449, 0.073488, 0.053181, 0.064048, 0.387193, 0.106084, 0.110354]"
Cn1nnc(SCC=CCSc2nnn(C)n2)n1,"[-0.267814, 0.31211, -0.138258, -0.284696, 0.223075, -0.0409, -0.137469, -0.080059, -0.079116, -0.135392, -0.053188, 0.227162, -0.28669, -0.140225, 0.31555, -0.269762, -0.363148, -0.36147, 0.137869, 0.14157, 0.151155, 0.112684, 0.119849, 0.113121, 0.112988, 0.116612, 0.120676, 0.138532, 0.153603, 0.14163]"
O=C1c2ccccc2N2C(=O)c3ccccc3C2N1CC1CCCO1,"[-0.538871, 0.495997, -0.14556, -0.064924, -0.129744, -0.053817, -0.190614, 0.203473, -0.266501, 0.500331, -0.484432, -0.093491, -0.077415, -0.097548, -0.06323, -0.125261, 0.009115, 0.183307, -0.222216, -0.086765, 0.186001, -0.1876, -0.152848, 0.069591, -0.314297, 0.111418, 0.110498, 0.109749, 0.131648, 0.11973, 0.10972, 0.111857, 0.112614, 0.06826, 0.103909, 0.072213, 0.037966, 0.089767, 0.088038, 0.07995, 0.082909, 0.05985, 0.047222]"
CC(C)(C)C(=O)c1cc(CCC(=O)O)ccc1F,"[-0.373685, 0.163309, -0.386248, -0.371583, 0.426069, -0.445292, -0.129442, -0.149048, 0.092719, -0.146983, -0.30117, 0.697807, -0.537933, -0.567774, -0.123468, -0.217657, 0.261296, -0.152407, 0.111923, 0.114052, 0.113422, 0.117454, 0.106807, 0.112108, 0.120977, 0.109433, 0.118427, 0.114749, 0.093188, 0.094683, 0.127286, 0.125132, 0.420334, 0.117471, 0.144045]"
CCCCCC(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12,"[-0.327224, -0.076003, -0.127163, -0.091285, -0.27368, 0.554784, -0.502492, -0.234396, -0.07503, -0.087667, 0.424998, -0.441857, -0.388624, 0.193068, -0.175753, -0.125918, 0.035379, 0.586177, -0.408428, -0.400474, -0.137151, -0.025486, 0.099022, 0.097116, 0.092894, 0.062132, 0.059446, 0.064444, 0.071953, 0.076797, 0.071275, 0.122296, 0.103659, 0.425448, 0.35825, 0.137445, 0.129947, 0.132103]"
COc1c[nH]c(NS(=O)(=O)c2ccc(N)cc2)nc1=O,"[-0.138614, -0.163508, 0.036555, -0.079979, -0.32972, 0.579773, -0.589199, 1.197084, -0.558574, -0.558309, -0.191196, -0.04782, -0.22923, 0.342995, -0.645676, -0.232267, -0.04742, -0.572241, 0.504024, -0.550071, 0.095211, 0.094378, 0.116277, 0.119292, 0.322009, 0.326576, 0.126273, 0.129949, 0.346742, 0.337232, 0.134437, 0.125017]"
O=C(CCN1CC(c2nc3ccccc3s2)C1)N1CCOCC1,"[-0.563998, 0.518639, -0.286158, -0.011518, -0.220339, -0.058136, -0.055811, 0.206222, -0.4046, 0.180904, -0.155801, -0.100612, -0.101006, -0.128986, -0.014631, -0.028283, -0.06107, -0.183144, -0.063222, 0.039135, -0.305087, 0.046151, -0.065618, 0.111338, 0.11675, 0.076253, 0.050719, 0.067375, 0.085625, 0.103108, 0.124838, 0.107776, 0.109813, 0.119176, 0.084571, 0.066466, 0.082944, 0.073417, 0.081859, 0.053775, 0.069799, 0.055281, 0.103063, 0.073022]"
CCC(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1,"[-0.320056, -0.108395, -0.042566, -0.014503, -0.331283, 0.492986, -0.491475, -0.047896, -0.072409, -0.064746, -0.070807, -0.064713, -0.118392, 1.137193, -0.540997, -0.542962, 0.080641, -0.149963, -0.093828, -0.110715, -0.09661, -0.14752, 0.095869, 0.101037, 0.099989, 0.070362, 0.075443, 0.071816, 0.089769, 0.092546, 0.129788, 0.119237, 0.122255, 0.132544, 0.107848, 0.101755, 0.10109, 0.103916, 0.10375]"
O=C(c1ccccc1)c1cc(Cl)cc2c1S(=O)(=O)CC2C(=O)O,"[-0.430213, 0.397977, -0.042922, -0.083963, -0.098196, -0.064723, -0.095449, -0.090209, 0.029855, -0.179794, 0.185468, -0.108534, -0.190494, 0.104974, -0.180184, 1.110975, -0.578725, -0.582582, -0.319494, -0.121412, 0.67107, -0.537041, -0.534595, 0.116247, 0.112283, 0.108886, 0.110913, 0.104296, 0.144495, 0.148244, 0.164834, 0.155764, 0.138326, 0.433923]"
C=CCn1c(SCC)nnc1[C@]1(C)COc2ccccc2O1,"[-0.315823, -0.053781, -0.018216, -0.083669, 0.184952, -0.08761, -0.0682, -0.318543, -0.307022, -0.270767, 0.162811, 0.249803, -0.427047, -0.044631, -0.222331, 0.134611, -0.196422, -0.11564, -0.113368, -0.189632, 0.150552, -0.258835, 0.140212, 0.143598, 0.104692, 0.09245, 0.099762, 0.102314, 0.102875, 0.112467, 0.111951, 0.123096, 0.145217, 0.118789, 0.135417, 0.099789, 0.096387, 0.131423, 0.105439, 0.106338, 0.136591]"
COc1ccc(C(=O)NC2=C3N=CN=C3C=CC2)cc1,"[-0.136878, -0.201868, 0.281501, -0.211239, -0.07966, -0.101056, 0.53781, -0.510106, -0.37953, 0.283815, -0.007421, -0.462837, 0.225916, -0.483568, 0.225836, -0.183918, -0.046764, -0.213017, -0.058422, -0.235556, 0.101892, 0.114734, 0.101634, 0.138832, 0.11278, 0.301224, 0.09912, 0.128232, 0.109303, 0.151766, 0.150484, 0.119873, 0.127088]"
CC(C)(C)n1c(-c2ccncc2)nc2cccc(C(=O)O)c12,"[-0.417705, 0.372843, -0.420821, -0.41667, -0.148209, 0.282338, 0.071902, -0.165961, 0.100806, -0.346048, 0.103116, -0.174881, -0.483115, 0.154146, -0.140807, -0.111014, -0.113344, -0.12986, 0.664094, -0.543695, -0.542753, 0.079819, 0.111053, 0.129423, 0.125189, 0.128679, 0.112298, 0.127499, 0.129291, 0.124673, 0.121179, 0.128867, 0.092052, 0.090317, 0.130249, 0.126653, 0.112429, 0.115292, 0.420677]"
CCc1ccc2c(c1)C(C)(C)C1(C)NC(=O)CCN21,"[-0.322528, -0.116985, 0.083095, -0.157509, -0.200465, 0.128677, -0.031335, -0.180912, 0.12286, -0.377566, -0.369917, 0.335222, -0.436315, -0.478609, 0.596957, -0.613678, -0.295266, -0.001856, -0.244729, 0.097887, 0.100454, 0.100158, 0.072607, 0.073979, 0.105847, 0.113511, 0.106731, 0.11389, 0.120714, 0.112183, 0.113061, 0.114229, 0.110929, 0.125804, 0.126473, 0.128818, 0.309085, 0.128791, 0.121462, 0.080115, 0.084131]"
C[C@@H]1CCC[C@](C#N)(NC(=O)C=C2CN(C(=O)OC(C)(C)C)C2)C1,"[-0.365492, 0.087704, -0.162928, -0.121835, -0.210049, 0.260625, 0.259367, -0.444645, -0.483017, 0.587321, -0.538207, -0.34271, 0.154616, -0.073967, -0.270936, 0.68235, -0.585939, -0.358085, 0.453923, -0.434777, -0.43695, -0.424437, -0.073208, -0.236818, 0.105435, 0.108231, 0.104123, 0.0526, 0.072801, 0.076634, 0.075883, 0.080135, 0.098256, 0.106945, 0.312286, 0.143078, 0.112372, 0.10684, 0.122422, 0.128212, 0.125675, 0.128606, 0.123629, 0.121643, 0.121257, 0.121698, 0.120834, 0.106186, 0.101083, 0.100046, 0.10118]"
COc1ccc(-c2ncnc3nc4n(c23)CCC4)cc1,"[-0.133757, -0.214837, 0.265681, -0.211121, -0.109156, -0.000353, 0.196735, -0.42105, 0.243243, -0.423171, 0.329527, -0.51911, 0.352511, -0.063811, -0.049895, -0.018439, -0.128358, -0.21341, -0.08858, -0.238724, 0.097919, 0.111268, 0.096868, 0.130088, 0.109015, 0.077642, 0.084268, 0.077659, 0.090562, 0.09091, 0.120728, 0.121558, 0.113719, 0.123872]"
CCC(NS(=O)(=O)Cc1cc(C)on1)C(=O)O,"[-0.330146, -0.110886, 0.038107, -0.570948, 1.21117, -0.563984, -0.569371, -0.359423, 0.243649, -0.379839, 0.323827, -0.412739, -0.081769, -0.284331, 0.63695, -0.543476, -0.548145, 0.107903, 0.108053, 0.106532, 0.08378, 0.090387, 0.098599, 0.315628, 0.169706, 0.17224, 0.179969, 0.144474, 0.14818, 0.146146, 0.429758]"
N(=C(\C=C\c1ccccc1)NCc1cccc(Cl)c1)\[H],"[-0.757445, 0.471399, -0.220827, -0.096165, 0.102673, -0.15291, -0.092169, -0.105132, -0.096024, -0.148046, -0.394673, -0.009133, 0.097915, -0.15313, -0.070334, -0.17044, 0.167002, -0.14809, -0.221509, 0.301138, 0.129802, 0.110675, 0.110381, 0.103692, 0.103627, 0.106595, 0.10773, 0.279319, 0.08532, 0.068639, 0.116091, 0.113094, 0.127005, 0.133928]"
COc1ccc(-c2csc(=[N+]3CCCCC3)s2)cc1,"[-0.135814, -0.199578, 0.276484, -0.203111, -0.104505, 0.013459, 0.040052, -0.199863, 0.158215, 0.08753, -0.007725, -0.02734, -0.143014, -0.128831, -0.143621, -0.027682, 0.10168, -0.09555, -0.230624, 0.102808, 0.116184, 0.102503, 0.137925, 0.117648, 0.190157, 0.098047, 0.101781, 0.105981, 0.089474, 0.083721, 0.083329, 0.10669, 0.088677, 0.099434, 0.097812, 0.118804, 0.128862]"
Fc1c2oc(=O)c3c(c2ccc1O)ccc(O)c3C,"[-0.115972, 0.047645, 0.142741, -0.241873, 0.578814, -0.500423, -0.163183, 0.060241, -0.072509, -0.111972, -0.213525, 0.219775, -0.469389, -0.119928, -0.210979, 0.252698, -0.493428, 0.073228, -0.362385, 0.116252, 0.137831, 0.411436, 0.114181, 0.134301, 0.409012, 0.118915, 0.129912, 0.128585]"
O=S(=O)(c1cnc(Cl)c(Br)c1)N1CCOCC1,"[-0.554829, 1.109255, -0.551459, -0.139687, 0.118938, -0.314422, 0.259374, -0.082221, 0.015941, -0.055902, -0.054463, -0.311203, -0.055641, 0.038906, -0.292367, 0.037902, -0.056014, 0.113671, 0.144436, 0.095785, 0.077622, 0.056869, 0.084703, 0.085808, 0.057044, 0.076696, 0.095254]"
COc1c(Cl)cc(Cl)cc1C(OCCN)C1CC1,"[-0.12487, -0.234185, 0.132945, 0.072563, -0.092539, -0.220519, 0.165706, -0.130547, -0.185406, -0.028183, 0.15171, -0.280632, 0.033606, 0.04993, -0.695727, -0.063799, -0.225069, -0.232351, 0.086921, 0.08743, 0.109594, 0.147374, 0.129255, 0.045244, 0.053062, 0.048132, 0.065586, 0.042293, 0.286213, 0.277637, 0.090786, 0.107302, 0.113099, 0.105885, 0.111554]"
CC(C)NC(=O)c1ccc(C(F)(F)P(=O)(O)O)cc1,"[-0.39804, 0.280174, -0.398419, -0.44472, 0.525492, -0.580505, -0.034507, -0.094411, -0.102605, -0.030227, 0.240214, -0.196821, -0.18298, 1.230057, -0.764991, -0.664804, -0.650173, -0.098966, -0.106945, 0.114601, 0.114486, 0.110357, 0.051809, 0.116658, 0.110116, 0.114312, 0.308446, 0.122085, 0.126546, 0.47247, 0.464265, 0.122369, 0.124659]"
CCC(N)Cn1cnc2c1c(=O)[nH]c(=O)n2CC(C)C,"[-0.326759, -0.151548, 0.181953, -0.707383, -0.087478, 0.020241, 0.124822, -0.449353, 0.259641, -0.172558, 0.534964, -0.550662, -0.482813, 0.627859, -0.586777, -0.166587, -0.04811, 0.106471, -0.368371, -0.365257, 0.110618, 0.090935, 0.098742, 0.067277, 0.078717, 0.051689, 0.289326, 0.284078, 0.098702, 0.097432, 0.12986, 0.347873, 0.088108, 0.090315, 0.057476, 0.104937, 0.110104, 0.10307, 0.101502, 0.106184, 0.100757]"
Nc1c(F)cccc1C(=O)Nc1c(F)cccc1C(=O)O,"[-0.638214, 0.195008, 0.175033, -0.149895, -0.202943, -0.120486, -0.112793, -0.164801, 0.55797, -0.544232, -0.411443, 0.12445, 0.206572, -0.130463, -0.186931, -0.08549, -0.096769, -0.144521, 0.657495, -0.543887, -0.539759, 0.336676, 0.334636, 0.141044, 0.110728, 0.106024, 0.314069, 0.148776, 0.118907, 0.120825, 0.424416]"
Cc1nc2ccc(-n3nnc(O)c3C#N)cc2s1,"[-0.400009, 0.298701, -0.410217, 0.183605, -0.12373, -0.156633, 0.140421, 0.105703, -0.071913, -0.34273, 0.363761, -0.438616, -0.093833, 0.277319, -0.40945, -0.188709, 0.004914, -0.023286, 0.151485, 0.150341, 0.145535, 0.136101, 0.130462, 0.430347, 0.140431]"
FC(F)(F)C(O)(C(F)(F)F)CC(=NO)C=C(C)C,"[-0.21381, 0.697657, -0.224206, -0.239578, -0.008379, -0.47981, 0.696533, -0.237805, -0.227456, -0.218638, -0.251568, 0.239865, -0.220489, -0.362434, -0.300632, 0.244269, -0.380243, -0.387693, 0.403581, 0.135445, 0.124139, 0.379136, 0.119872, 0.117225, 0.115195, 0.120519, 0.123249, 0.116775, 0.11928]"
O=C1N(c2c3c(c(C#N)cc2)cccc3)C(=O)C2N1CCC2O,"[-0.520241, 0.581641, -0.2866, 0.181108, -0.000156, 0.052188, -0.001582, 0.282199, -0.44563, -0.078474, -0.157456, -0.13766, -0.074486, -0.086432, -0.10966, 0.505221, -0.484446, -0.073102, -0.251095, 0.001593, -0.208883, 0.24664, -0.576785, 0.12767, 0.135969, 0.116581, 0.115014, 0.115176, 0.108596, 0.117064, 0.091594, 0.074524, 0.09438, 0.113973, 0.039716, 0.391841]"
O(c1nc(N)nc2[nH]cnc12)CC(OC)(OC)c1ccccc1,"[-0.190475, 0.409431, -0.57827, 0.615727, -0.69046, -0.590152, 0.350444, -0.342556, 0.169101, -0.394812, -0.097414, -0.061166, 0.366421, -0.29376, -0.116763, -0.302009, -0.121547, -0.022883, -0.12202, -0.099618, -0.099477, -0.099753, -0.117746, 0.349593, 0.357718, 0.349437, 0.113102, 0.09654, 0.095631, 0.090171, 0.085328, 0.087799, 0.079565, 0.102247, 0.090093, 0.112343, 0.10437, 0.100871, 0.104506, 0.11044]"
CCCc1nc2[nH]c(-c3ccccc3)c(Cl)c(=O)n2n1,"[-0.327465, -0.059255, -0.206194, 0.372086, -0.556532, 0.428982, -0.326993, 0.193628, 0.011717, -0.123813, -0.082745, -0.090247, -0.083675, -0.125732, -0.135856, -0.059194, 0.465634, -0.48652, -0.027031, -0.361421, 0.101422, 0.10081, 0.100048, 0.071863, 0.070453, 0.107951, 0.107992, 0.349741, 0.118056, 0.109856, 0.110069, 0.112044, 0.120318]"
OCC1CN(Cc2ccccc2)C(c2ccccc2)O1,"[-0.540917, 0.059078, 0.148791, -0.101232, -0.230654, -0.075972, 0.086193, -0.135981, -0.099791, -0.108658, -0.095652, -0.153254, 0.23609, 0.023772, -0.134319, -0.101681, -0.110112, -0.099564, -0.130824, -0.353947, 0.370546, 0.069547, 0.049614, 0.036521, 0.074241, 0.091546, 0.084013, 0.056621, 0.105436, 0.103251, 0.101696, 0.102146, 0.104951, 0.059072, 0.105123, 0.102523, 0.101688, 0.101647, 0.098451]"
S=P(SC(CC)C)(OCC)N1C(=O)OCC1,"[-0.50024, 0.825751, -0.264241, 0.129278, -0.1115, -0.322784, -0.370972, -0.375198, 0.143041, -0.360787, -0.405532, 0.707219, -0.563182, -0.302596, 0.059993, -0.010789, 0.073665, 0.080965, 0.07436, 0.106454, 0.103016, 0.105619, 0.114891, 0.114925, 0.115396, 0.067102, 0.065172, 0.111385, 0.113732, 0.125294, 0.083778, 0.083999, 0.091627, 0.091158]"
Cc1nc(C)c(-c2nnc(SCc3noc4c3CCCC4)o2)s1,"[-0.402263, 0.281125, -0.418173, 0.298842, -0.39638, -0.204834, 0.368134, -0.269591, -0.266007, 0.27724, -0.056994, -0.171963, 0.154284, -0.280969, -0.076307, 0.192197, -0.124067, -0.128589, -0.121739, -0.116097, -0.193164, -0.218823, 0.053293, 0.147163, 0.152895, 0.148843, 0.137064, 0.132224, 0.142647, 0.149874, 0.132595, 0.086414, 0.086315, 0.059349, 0.081279, 0.082676, 0.078037, 0.11103, 0.092441]"
O=C1N2c3c(cccc3)[C@@]3(O)[C@]24N(C(=O)C3)CCC[C@]4(CC)CC1,"[-0.536214, 0.553387, -0.262475, 0.17855, -0.107847, -0.108271, -0.12588, -0.07997, -0.183862, 0.279719, -0.53172, 0.159798, -0.249517, 0.557134, -0.541759, -0.345021, -0.013957, -0.145287, -0.182351, 0.070716, -0.118524, -0.324212, -0.15562, -0.264899, 0.113429, 0.104947, 0.104846, 0.128547, 0.374336, 0.156293, 0.146817, 0.089818, 0.061816, 0.079518, 0.082519, 0.085106, 0.08269, 0.04801, 0.078767, 0.106059, 0.109969, 0.104997, 0.088755, 0.09381, 0.122523, 0.114509]"
Clc1ccc(C=CCCN2CCCNCC2)s1,"[-0.075558, 0.043535, -0.186482, -0.162851, 0.064674, -0.172841, -0.056903, -0.151591, -0.03292, -0.212127, -0.016311, -0.175992, 0.018754, -0.43801, -0.01392, -0.068736, 0.026997, 0.143251, 0.132933, 0.106307, 0.093927, 0.085529, 0.084349, 0.043391, 0.071804, 0.04922, 0.05202, 0.073468, 0.081109, 0.056924, 0.061854, 0.228019, 0.059597, 0.060811, 0.066078, 0.059692]"
CCC(C#N)S(=O)(=O)N1CCCC(c2nc(C(C)C)cs2)C1,"[-0.326081, -0.08591, -0.175264, 0.315687, -0.420099, 1.097885, -0.554957, -0.550683, -0.308773, -0.016737, -0.142502, -0.150099, -0.031032, 0.176169, -0.417715, 0.202512, 0.079706, -0.357377, -0.359016, -0.281843, 0.035809, -0.037581, 0.111195, 0.11093, 0.120254, 0.097444, 0.094233, 0.157593, 0.089573, 0.069572, 0.092676, 0.087094, 0.086448, 0.077651, 0.09327, 0.065209, 0.105371, 0.10581, 0.105647, 0.107387, 0.105386, 0.106266, 0.163233, 0.082728, 0.072929]"
Brc1cc(C2COc3occc32)cs1,"[-0.061757, 0.009074, -0.223953, 0.082106, -0.012317, 0.051325, -0.269851, 0.34366, -0.175837, -0.033014, -0.209698, -0.171963, -0.237532, 0.092756, 0.146078, 0.081153, 0.086217, 0.085442, 0.116219, 0.148824, 0.153068]"
CCC12CC3CC(c4ccc(O)cc41)C(C2)N3CC1CCC1,"[-0.322336, -0.127273, 0.12127, -0.225027, 0.120139, -0.217886, -0.046421, 0.004507, -0.123661, -0.276508, 0.319909, -0.512857, -0.265664, 0.034924, 0.093244, -0.228026, -0.275098, -0.053884, 0.02277, -0.175529, -0.127445, -0.166613, 0.099096, 0.096835, 0.09975, 0.068289, 0.073271, 0.076909, 0.082646, 0.053225, 0.075538, 0.087317, 0.061779, 0.100941, 0.121766, 0.395694, 0.127052, 0.059787, 0.083963, 0.081506, 0.047766, 0.06031, 0.053662, 0.071825, 0.070143, 0.066648, 0.067304, 0.072225, 0.072217]"
COC1CNC(C(=O)NC(C)CN2CCCC2)C1,"[-0.135866, -0.278675, 0.177528, -0.062427, -0.439678, 0.051352, 0.502134, -0.552327, -0.459253, 0.211953, -0.395351, -0.087367, -0.21909, -0.029354, -0.139876, -0.144246, -0.032631, -0.227206, 0.080145, 0.081702, 0.102498, 0.028409, 0.064581, 0.065785, 0.247993, 0.06098, 0.280203, 0.048993, 0.110771, 0.120007, 0.108512, 0.080096, 0.055943, 0.04917, 0.072837, 0.068589, 0.067052, 0.067224, 0.071269, 0.068642, 0.05158, 0.098269, 0.109131]"
S=C1S/C(=C2/N(C)C=CC=C2)C(=O)N1CC,"[-0.457596, 0.190951, -0.011228, -0.307036, 0.217447, 0.064039, -0.24278, 0.030676, -0.168527, -0.021775, -0.167739, 0.45506, -0.541532, -0.124041, 0.048077, -0.34878, 0.129003, 0.136984, 0.120138, 0.118631, 0.13106, 0.121726, 0.129837, 0.07438, 0.085073, 0.117516, 0.11096, 0.109477]"
CN(C(=O)N1CCCC(C(=O)O)C1)c1ccccc1,"[-0.2014, -0.252341, 0.580769, -0.565177, -0.190771, -0.025341, -0.146418, -0.140332, -0.137225, 0.676745, -0.564233, -0.559519, -0.040124, 0.205065, -0.200767, -0.079186, -0.144136, -0.07853, -0.211925, 0.110003, 0.098785, 0.108598, 0.078802, 0.084387, 0.078174, 0.092105, 0.08509, 0.086444, 0.104788, 0.428632, 0.101646, 0.083665, 0.114771, 0.105596, 0.099276, 0.102638, 0.111447]"
O=C1NCC(c2ccccc2)C2(CCNCC2)CN1,"[-0.67307, 0.674326, -0.468587, 0.012736, -0.089704, 0.081257, -0.140687, -0.097029, -0.113963, -0.094886, -0.152431, 0.09822, -0.211295, 0.027215, -0.44226, 0.021904, -0.204064, -0.025113, -0.452471, 0.315677, 0.052587, 0.081919, 0.070402, 0.103376, 0.101825, 0.103199, 0.10325, 0.109741, 0.078669, 0.079713, 0.06503, 0.031294, 0.250069, 0.030788, 0.064725, 0.080778, 0.078737, 0.080417, 0.064373, 0.303332]"
COc1cccc(Cl)c1C(C(=O)O)N1CCN(C(C)=O)CC1,"[-0.132738, -0.197289, 0.240683, -0.244793, -0.0379, -0.198481, 0.125322, -0.089603, -0.119745, -0.041979, 0.635541, -0.562616, -0.527523, -0.198123, -0.071578, -0.047563, -0.207524, 0.570613, -0.47483, -0.575493, -0.046225, -0.062213, 0.114271, 0.101383, 0.102871, 0.123968, 0.112441, 0.125122, 0.112148, 0.420003, 0.079578, 0.048647, 0.089814, 0.080534, 0.14535, 0.148037, 0.14499, 0.076318, 0.092838, 0.086995, 0.058745]"
COC1CCCC1OC(=O)c1c(C)c2ccccc2oc1=O,"[-0.131092, -0.284418, 0.151024, -0.198124, -0.10549, -0.197136, 0.176434, -0.318379, 0.627113, -0.521942, -0.302337, 0.219816, -0.384811, -0.091439, -0.092436, -0.124671, -0.048269, -0.208549, 0.262967, -0.25027, 0.582365, -0.517691, 0.075706, 0.100982, 0.08244, 0.04903, 0.074938, 0.089151, 0.070101, 0.070448, 0.086096, 0.090287, 0.067342, 0.136815, 0.142764, 0.1434, 0.107458, 0.114514, 0.112857, 0.143004]"
CC(C)(C)C(O)CC(O)(C(F)(F)F)C(F)(F)F,"[-0.389743, 0.198989, -0.379127, -0.386173, 0.196784, -0.540596, -0.237192, 0.003326, -0.485069, 0.701922, -0.230158, -0.244027, -0.217375, 0.688815, -0.218995, -0.233563, -0.239619, 0.109112, 0.116775, 0.102985, 0.107127, 0.111946, 0.107173, 0.112696, 0.110791, 0.108754, 0.018676, 0.372843, 0.128124, 0.105877, 0.398923]"
Cc1ccn(S(=O)(=O)c2ccc(C)c(N3CCCC3=O)c2C)n1,"[-0.38374, 0.270248, -0.292957, -0.025758, -0.062363, 1.126803, -0.55031, -0.532682, -0.176681, -0.063279, -0.150087, 0.138941, -0.381042, 0.062115, -0.198892, -0.022807, -0.125333, -0.261488, 0.528766, -0.564169, 0.128703, -0.389863, -0.356387, 0.129686, 0.127597, 0.13069, 0.152042, 0.137606, 0.129629, 0.125463, 0.128611, 0.138609, 0.125952, 0.072167, 0.074002, 0.085153, 0.086057, 0.118568, 0.120463, 0.126118, 0.144447, 0.1294]"
CC(C)C(c1ccccc1)C(O)CCN1CCCCC1,"[-0.365973, 0.100117, -0.361264, -0.124364, 0.082346, -0.157694, -0.096249, -0.10978, -0.09775, -0.128347, 0.243856, -0.582661, -0.237994, -0.02722, -0.204821, -0.024523, -0.146325, -0.109106, -0.144625, -0.023932, 0.109283, 0.108533, 0.096159, 0.039898, 0.106068, 0.098248, 0.102246, 0.070637, 0.104908, 0.101176, 0.102131, 0.103719, 0.10103, 0.046279, 0.357304, 0.074962, 0.088481, 0.047734, 0.057692, 0.066585, 0.032228, 0.06814, 0.067735, 0.064017, 0.063951, 0.075509, 0.069745, 0.042841, 0.049068]"
Cc1ccc(CC(N)C(O)c2cn(C)nc2C)o1,"[-0.410245, 0.274012, -0.286805, -0.270843, 0.226194, -0.252607, 0.147113, -0.705512, 0.175462, -0.564894, -0.155058, -0.146855, 0.219162, -0.250749, -0.41131, 0.211067, -0.375445, -0.207185, 0.130942, 0.126852, 0.14148, 0.147525, 0.144324, 0.103943, 0.106069, 0.04716, 0.280844, 0.271097, 0.05586, 0.366105, 0.130481, 0.128851, 0.123591, 0.1112, 0.113164, 0.1261, 0.128912]"
S=c1nc(SCC)c(C(=O)C)c(C)n1CC,"[-0.535337, 0.369769, -0.403873, 0.232986, -0.050497, -0.077504, -0.319426, -0.25663, 0.539464, -0.469535, -0.488725, 0.295914, -0.420838, -0.063874, 0.016527, -0.353211, 0.104014, 0.105129, 0.111058, 0.123083, 0.111574, 0.163415, 0.13843, 0.156051, 0.15227, 0.145221, 0.156072, 0.082918, 0.087492, 0.11406, 0.1252, 0.108801]"
CCC1c2ccsc2CCN1C(=O)C(C)(N)C1CC1,"[-0.320067, -0.12802, 0.104993, -0.017071, -0.15546, -0.196861, 0.031963, -0.012041, -0.169049, -0.01627, -0.177174, 0.406554, -0.568135, 0.232353, -0.39489, -0.712455, -0.072408, -0.235397, -0.222094, 0.103162, 0.103049, 0.097186, 0.079747, 0.074058, 0.068438, 0.130015, 0.149718, 0.111282, 0.09617, 0.064392, 0.07723, 0.124322, 0.128232, 0.110175, 0.290665, 0.286221, 0.084941, 0.108861, 0.112169, 0.11029, 0.111205]"
CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1C2,"[-0.330535, -0.073723, -0.129955, -0.128733, -0.123391, -0.167411, 0.035327, -0.463633, 0.715789, -0.612569, -0.300157, 0.264251, -0.224952, -0.134904, 0.051091, 0.022222, -0.244217, 0.125462, -0.383273, -0.185945, -0.01503, -0.192306, -0.232469, 0.08044, -0.216839, 0.097495, 0.09374, 0.096076, 0.059522, 0.060397, 0.065155, 0.065246, 0.066067, 0.068291, 0.069281, 0.06626, 0.073992, 0.080461, 0.073168, 0.067696, 0.314775, 0.128793, 0.110096, 0.134226, 0.110617, 0.107178, 0.110594, 0.0886, 0.081475, 0.046317, 0.05059, 0.069988, 0.096162, 0.097501, 0.047836, 0.082114, 0.085747]"
CC(C)(C)OC(=O)N1CCC(Oc2nccs2)C1,"[-0.436089, 0.456445, -0.425305, -0.43862, -0.361378, 0.662606, -0.589986, -0.225405, -0.01252, -0.226018, 0.225816, -0.265912, 0.349199, -0.445054, 0.047009, -0.251203, 0.01994, -0.082865, 0.121611, 0.125917, 0.126426, 0.120983, 0.120562, 0.122019, 0.124101, 0.120441, 0.126406, 0.089114, 0.066396, 0.101288, 0.110957, 0.058571, 0.116007, 0.160872, 0.091587, 0.096078]"
Cc1nn(C(=O)C(C)(C)C)c(C)c1S(=O)(=O)N1CCCCC1,"[-0.398627, 0.282486, -0.30676, -0.004063, 0.480625, -0.453625, 0.166249, -0.379787, -0.380459, -0.378294, 0.270362, -0.411382, -0.358485, 1.155233, -0.578566, -0.571015, -0.319102, -0.009816, -0.148905, -0.119968, -0.14844, -0.004123, 0.14028, 0.135915, 0.14373, 0.105731, 0.121385, 0.115772, 0.11723, 0.111784, 0.113492, 0.104098, 0.1152, 0.121717, 0.146079, 0.145428, 0.147539, 0.079556, 0.05805, 0.082755, 0.076056, 0.068907, 0.070885, 0.07775, 0.082466, 0.059108, 0.075553]"
CC(C)n1c(SCc2ncnn2C)nc2ccccc12,"[-0.388337, 0.228538, -0.387336, -0.112098, 0.22863, -0.076381, -0.208069, 0.259285, -0.469169, 0.146086, -0.356016, 0.15861, -0.242257, -0.471823, 0.154557, -0.154108, -0.114931, -0.100939, -0.176621, 0.102529, 0.119305, 0.113876, 0.123627, 0.047597, 0.114552, 0.111783, 0.123625, 0.156327, 0.130163, 0.120073, 0.121354, 0.135945, 0.116231, 0.121566, 0.105206, 0.106405, 0.112217]"
CC(N)c1cc(-c2ccccc2O)nc(N)c1C#N,"[-0.381161, 0.213434, -0.684776, 0.109522, -0.290179, 0.289215, -0.094445, -0.096844, -0.142342, -0.05922, -0.260919, 0.300463, -0.476657, -0.474206, 0.442326, -0.658153, -0.175393, 0.299765, -0.485844, 0.115469, 0.120727, 0.118177, 0.02826, 0.290133, 0.288434, 0.124712, 0.110928, 0.106709, 0.106732, 0.127082, 0.398078, 0.345248, 0.344729]"
S(=O)(=O)(N1CCOCC1)C1OC1c1ccc([N+]([O-])=O)cc1,"[1.103529, -0.555612, -0.564492, -0.304313, -0.058842, 0.040969, -0.293558, 0.039927, -0.061759, -0.091164, -0.231982, 0.087401, 0.079683, -0.119371, -0.103588, 0.049811, 0.584756, -0.391033, -0.391699, -0.105604, -0.120786, 0.100745, 0.075689, 0.055705, 0.086069, 0.085981, 0.0571, 0.093792, 0.077808, 0.13984, 0.108157, 0.127373, 0.134644, 0.134517, 0.130308]"
CN(C)C1CCN(C(=O)Nc2cc(F)cc(F)c2Cl)C1,"[-0.227082, -0.172091, -0.2285, 0.106518, -0.191424, -0.004439, -0.227793, 0.623624, -0.547823, -0.441786, 0.266187, -0.352135, 0.34882, -0.152675, -0.38617, 0.286967, -0.137977, -0.109985, -0.072021, -0.067487, 0.077247, 0.101108, 0.103278, 0.097642, 0.103932, 0.076915, 0.031742, 0.09179, 0.092995, 0.060377, 0.074282, 0.278746, 0.165711, 0.179778, 0.075694, 0.076034]"
NCC(CCc1ccccc1Cl)c1ccccn1,"[-0.68773, 0.0506, -0.065397, -0.147789, -0.166415, 0.057797, -0.137514, -0.103536, -0.092644, -0.161041, 0.096461, -0.124274, 0.236799, -0.192423, -0.038087, -0.16497, 0.092314, -0.370341, 0.267704, 0.283303, 0.035987, 0.058862, 0.072613, 0.069518, 0.08502, 0.084079, 0.079799, 0.114299, 0.105673, 0.111414, 0.123117, 0.117807, 0.110488, 0.116565, 0.081942]"
COC(=O)C1(N(C)C(=O)CC(C)(C)C)CCCCC1,"[-0.130212, -0.234342, 0.541013, -0.502259, 0.109007, -0.167144, -0.235232, 0.523845, -0.548086, -0.324052, 0.292547, -0.38947, -0.392407, -0.388029, -0.206445, -0.108702, -0.124632, -0.121654, -0.208983, 0.106034, 0.115205, 0.105816, 0.109679, 0.122425, 0.102671, 0.089331, 0.123612, 0.109603, 0.104245, 0.110785, 0.102437, 0.102307, 0.111993, 0.109505, 0.107914, 0.103515, 0.092127, 0.088968, 0.076067, 0.065289, 0.067926, 0.070397, 0.076962, 0.066958, 0.094423, 0.079042]"
CC(C)(C)OC(=O)N1CCCC2(CC1)CC2CF,"[-0.441195, 0.457461, -0.439471, -0.422228, -0.358865, 0.65758, -0.602885, -0.236466, -0.004418, -0.143977, -0.165722, 0.128225, -0.201555, -0.009738, -0.305838, -0.13081, 0.111842, -0.216063, 0.124129, 0.120242, 0.128309, 0.123485, 0.123336, 0.128121, 0.119609, 0.119514, 0.120577, 0.05601, 0.06367, 0.085451, 0.080078, 0.078844, 0.076734, 0.093131, 0.090237, 0.072447, 0.079376, 0.119479, 0.120943, 0.095212, 0.051691, 0.053497]"
CC1C2Cc3ccc(O)cc3C1(C)CC(C#N)N2C,"[-0.351675, -0.028197, 0.091064, -0.221479, 0.027124, -0.118771, -0.264344, 0.322573, -0.512736, -0.264685, 0.024416, 0.133067, -0.377642, -0.228546, 0.085577, 0.289188, -0.457665, -0.220783, -0.234214, 0.109119, 0.1081, 0.107698, 0.062365, 0.054601, 0.091617, 0.089318, 0.109446, 0.123952, 0.403945, 0.126987, 0.11663, 0.113065, 0.113772, 0.101272, 0.102404, 0.071899, 0.112707, 0.083493, 0.105337]"
FC(F)(F)C1(c2nc3cc(Cl)c(Cl)cc3[nH]2)CCCN1,"[-0.244983, 0.699013, -0.238292, -0.253141, 0.010351, 0.308708, -0.47192, 0.153204, -0.205757, 0.078363, -0.118368, 0.090718, -0.114598, -0.226353, 0.165945, -0.343564, -0.172178, -0.137202, 0.027924, -0.449512, 0.155299, 0.160696, 0.355006, 0.106843, 0.102563, 0.092318, 0.083119, 0.050046, 0.07735, 0.258405]"
Brc1c(C)c2[nH]c(=O)c(=O)[nH]c2[n+]([O-])c1,"[-0.067192, 0.020788, 0.041747, -0.362414, 0.083735, -0.343287, 0.443734, -0.478586, 0.452815, -0.480328, -0.362707, 0.149031, 0.314493, -0.508128, -0.125822, 0.130854, 0.130969, 0.138022, 0.325308, 0.346724, 0.150246]"
CC(C)(C)OC(=O)N1Cc2ccsc2C(CO)C1,"[-0.42347, 0.45454, -0.438829, -0.436148, -0.359214, 0.677309, -0.59545, -0.24211, -0.027991, 0.010991, -0.16765, -0.199205, 0.042197, -0.05395, -0.03578, 0.097705, -0.540967, -0.042657, 0.121246, 0.121304, 0.121191, 0.122665, 0.124745, 0.128896, 0.12704, 0.121001, 0.123067, 0.072634, 0.094398, 0.129572, 0.149635, 0.088622, 0.049186, 0.044332, 0.374865, 0.094169, 0.072112]"
O=c1n(/C(C(=O)OCC)=C\C(=O)OCC)ccc(=O)n1CC#C,"[-0.528706, 0.590339, -0.157511, 0.100799, 0.548325, -0.498854, -0.28289, 0.129287, -0.378431, -0.282561, 0.628549, -0.52242, -0.2826, 0.122876, -0.366603, 0.123033, -0.35345, 0.548333, -0.523701, -0.242414, 0.026106, 0.009513, -0.361582, 0.073408, 0.073993, 0.122759, 0.116786, 0.119504, 0.165904, 0.070578, 0.069001, 0.119922, 0.117376, 0.116486, 0.132407, 0.164003, 0.123067, 0.119381, 0.249987]"
Cc1nc(C(F)(F)F)c(C(=O)NCc2ccccn2)s1,"[-0.398811, 0.277842, -0.357274, -0.023854, 0.748281, -0.250279, -0.24065, -0.230451, -0.13696, 0.535093, -0.529846, -0.395222, -0.030542, 0.226878, -0.186049, -0.03095, -0.15882, 0.095143, -0.389265, 0.080662, 0.148758, 0.147263, 0.152742, 0.304406, 0.094717, 0.101772, 0.128928, 0.110827, 0.118925, 0.086739]"
CC(=O)c1c(O)cc(O)c2c1OC(C)(C)CC2=O,"[-0.478533, 0.570124, -0.484774, -0.318769, 0.374583, -0.477147, -0.459278, 0.39701, -0.452265, -0.326876, 0.294282, -0.258579, 0.402394, -0.431989, -0.423689, -0.357843, 0.486407, -0.491209, 0.150428, 0.13841, 0.144683, 0.419149, 0.151874, 0.400952, 0.134317, 0.12274, 0.133616, 0.124013, 0.125911, 0.1282, 0.131625, 0.130233]"
COc1cc2oc3cc(C)oc(=O)c3c2cc1OC,"[-0.135424, -0.175541, 0.164571, -0.324121, 0.206559, -0.180365, 0.297567, -0.395987, 0.391876, -0.432465, -0.269806, 0.581297, -0.535549, -0.260175, 3.9e-05, -0.217672, 0.134077, -0.212828, -0.130685, 0.100586, 0.113225, 0.101497, 0.150936, 0.173328, 0.141449, 0.147811, 0.147836, 0.142942, 0.092718, 0.097155, 0.085146]"
CCOC(=O)C1=NNC(C(=O)O)C1c1ccccc1,"[-0.363657, 0.124366, -0.271101, 0.544435, -0.534119, 0.001256, -0.167251, -0.233425, -0.01303, 0.645224, -0.544763, -0.525317, -0.081749, 0.070637, -0.137592, -0.086841, -0.110359, -0.082916, -0.145131, 0.113944, 0.115177, 0.114065, 0.068152, 0.072552, 0.278775, 0.103916, 0.428783, 0.093305, 0.104411, 0.102257, 0.102631, 0.10278, 0.110584]"
CC(N)C(O)c1cc2cccc(Br)c2o1,"[-0.382162, 0.185693, -0.717692, 0.124194, -0.538954, 0.176918, -0.288508, 0.036581, -0.132267, -0.102344, -0.141665, 0.013483, -0.096961, 0.153127, -0.202404, 0.117071, 0.105256, 0.108796, 0.028064, 0.278277, 0.291299, 0.085603, 0.377011, 0.167212, 0.11686, 0.113397, 0.124115]"
Cc1c(-c2ccc(C(C)N3CCCCC3)cc2)c(=O)n(C)c(=O)n1C,"[-0.402161, 0.266236, -0.265744, 0.096615, -0.144616, -0.124713, 0.057651, 0.119419, -0.380784, -0.255939, -0.015212, -0.14615, -0.11807, -0.148155, -0.027677, -0.149622, -0.139593, 0.493556, -0.573476, -0.182026, -0.199576, 0.573196, -0.602552, -0.121558, -0.214297, 0.148607, 0.148385, 0.139762, 0.11136, 0.100779, 0.029836, 0.115567, 0.108399, 0.115547, 0.048591, 0.053436, 0.0788, 0.073519, 0.063046, 0.064189, 0.068286, 0.074619, 0.052944, 0.063531, 0.108158, 0.111312, 0.114827, 0.124022, 0.116751, 0.119999, 0.120167, 0.130808]"
O=C(Cn1sc2ccccc2c1=O)N1CC2CCCNC2C1,"[-0.543834, 0.482523, -0.144369, -0.19215, 0.066822, 0.03581, -0.134254, -0.064445, -0.112231, -0.072597, -0.089166, 0.477129, -0.525415, -0.17446, -0.050338, -0.043419, -0.146808, -0.14366, 0.028375, -0.483404, 0.131601, -0.080818, 0.12309, 0.123542, 0.123882, 0.112332, 0.110254, 0.1209, 0.076222, 0.078226, 0.065221, 0.070172, 0.075255, 0.072845, 0.080123, 0.0492, 0.045156, 0.243096, 0.050596, 0.085877, 0.073121]"
NC(=O)CSc1nc(=O)cc(N)n1Cc1ccco1,"[-0.697534, 0.657255, -0.589971, -0.277742, -0.075883, 0.319274, -0.49895, 0.591467, -0.591293, -0.499872, 0.447892, -0.649575, -0.143369, -0.087484, 0.17983, -0.243319, -0.19535, 0.021984, -0.164966, 0.353105, 0.352752, 0.151372, 0.135161, 0.166819, 0.361553, 0.331725, 0.115062, 0.110157, 0.15415, 0.147002, 0.118748]"
COc1ccc(OC)c(C2(N)CCCCC2O)c1,"[-0.128101, -0.224993, 0.232087, -0.194971, -0.21416, 0.181029, -0.195128, -0.134918, -0.0357, 0.220315, -0.719447, -0.193955, -0.124847, -0.125751, -0.197394, 0.160528, -0.556436, -0.253983, 0.104928, 0.093862, 0.09619, 0.129937, 0.116675, 0.094207, 0.109186, 0.094995, 0.280298, 0.278829, 0.083184, 0.078961, 0.0716, 0.070283, 0.075499, 0.060494, 0.076653, 0.080202, 0.050925, 0.350499, 0.108415]"
[O-][N+](=O)c1cc2n(O)c(C(=O)OCC)nc2cc1,"[-0.392957, 0.582084, -0.389964, 0.059404, -0.162603, 0.065778, 0.166025, -0.375987, 0.085773, 0.541268, -0.510678, -0.235997, 0.117742, -0.367098, -0.408456, 0.161661, -0.118332, -0.136807, 0.14925, 0.378769, 0.077093, 0.077429, 0.121206, 0.122031, 0.121452, 0.138438, 0.133473]"
CN(C)S(=O)(=O)CC(O)c1ccc(Cl)cc1,"[-0.214045, -0.242073, -0.211457, 1.166959, -0.571126, -0.586971, -0.402122, 0.239069, -0.570089, 0.035526, -0.101653, -0.160511, 0.153559, -0.144484, -0.157707, -0.123422, 0.095324, 0.116729, 0.115256, 0.119757, 0.097788, 0.107165, 0.161993, 0.154215, 0.046205, 0.381433, 0.121641, 0.128131, 0.126282, 0.118627]"
COc1c(-c2nncc(N)n2)cc(C)cc1C(C)(C)C,"[-0.125873, -0.228627, 0.169932, -0.097239, 0.379481, -0.304243, -0.118671, -0.130668, 0.457254, -0.650093, -0.466107, -0.181103, 0.151016, -0.367824, -0.196802, -0.0305, 0.249771, -0.384819, -0.382966, -0.382479, 0.102236, 0.08062, 0.083517, 0.126988, 0.349491, 0.3583, 0.117027, 0.116484, 0.11624, 0.116326, 0.109464, 0.099998, 0.105179, 0.110871, 0.102142, 0.108774, 0.112755, 0.10945, 0.104382, 0.110318]"
CC(C)(C)OC(=O)N1CCC2(CCCC2O)CC1,"[-0.418953, 0.453574, -0.436428, -0.436933, -0.357332, 0.665092, -0.606544, -0.246405, -0.004451, -0.197561, 0.076826, -0.187393, -0.113322, -0.209088, 0.214547, -0.567953, -0.198064, -0.001892, 0.119208, 0.118982, 0.11917, 0.119551, 0.126935, 0.121638, 0.124152, 0.12829, 0.122088, 0.083932, 0.063154, 0.091975, 0.08347, 0.068194, 0.079351, 0.067757, 0.065295, 0.085079, 0.076976, 0.042151, 0.36751, 0.083671, 0.08332, 0.058448, 0.071981]"
c1cncc(CNCC(c2cccs2)c2c[nH]c3ccccc23)c1,"[-0.147825, 0.083824, -0.35018, 0.033207, 0.040639, -0.022509, -0.414609, -0.019178, -0.022562, 0.019478, -0.186209, -0.114036, -0.200966, 0.034659, -0.071003, -0.052505, -0.288263, 0.169628, -0.204965, -0.107033, -0.134155, -0.129544, -0.040838, -0.086545, 0.118665, 0.082825, 0.087809, 0.077377, 0.054413, 0.222081, 0.047601, 0.070899, 0.088453, 0.126536, 0.11915, 0.149546, 0.114956, 0.312217, 0.120337, 0.100446, 0.100643, 0.105424, 0.112113]"
NC(=O)c1ccccc1Sc1ccccc1C(N)=O,"[-0.699039, 0.601526, -0.563683, -0.071922, -0.112725, -0.084563, -0.085749, -0.115955, 0.047212, -0.134071, 0.046451, -0.116084, -0.08484, -0.086758, -0.110989, -0.069246, 0.597772, -0.708186, -0.561857, 0.352186, 0.342789, 0.116269, 0.109961, 0.112723, 0.118514, 0.117747, 0.11279, 0.110192, 0.115578, 0.35178, 0.352178]"
Cc1cc(C)c(CCP(=O)(O)O)c(C[C@@H](N)C(=O)O)c1,"[-0.372184, 0.160875, -0.243712, 0.114996, -0.370156, -0.034423, -0.112546, -0.428962, 1.402613, -0.843905, -0.716515, -0.682048, 0.066072, -0.237586, 0.091539, -0.709637, 0.64481, -0.596887, -0.528129, -0.222297, 0.117611, 0.116215, 0.116756, 0.112877, 0.121062, 0.118182, 0.118639, 0.086325, 0.093689, 0.159296, 0.139003, 0.454856, 0.453571, 0.100295, 0.096701, 0.084092, 0.294599, 0.29086, 0.439874, 0.103579]"
CCC(C)C1NCc2c(Br)cc(N)cc21,"[-0.327692, -0.108289, 0.031075, -0.358184, 0.099267, -0.439808, -0.017229, -0.064675, 0.090957, -0.137329, -0.297087, 0.318645, -0.658538, -0.276039, 0.042045, 0.093627, 0.101517, 0.101638, 0.05506, 0.066341, 0.054821, 0.092149, 0.100825, 0.099277, 0.057362, 0.244121, 0.077305, 0.062963, 0.133303, 0.320845, 0.3189, 0.122826]"
N#CCn1nnc(CN)c1COc1ccccc1Cl,"[-0.452103, 0.323745, -0.084375, 0.113104, -0.166358, -0.279956, 0.063661, 0.028628, -0.688051, 0.019002, 0.027031, -0.283933, 0.18579, -0.184115, -0.085659, -0.092033, -0.14889, 0.050285, -0.103279, 0.171469, 0.145536, 0.092345, 0.079778, 0.289251, 0.29128, 0.097675, 0.077272, 0.140424, 0.118352, 0.119992, 0.134131]"
Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(Cl)n1,"[-0.4081, 0.370081, -0.273782, 0.241866, -0.398254, -0.280151, 1.066694, -0.573725, -0.577771, -0.101285, -0.083274, -0.08805, -0.067733, -0.087764, -0.080606, 0.312426, -0.09011, -0.420027, 0.137828, 0.13667, 0.134735, 0.138983, 0.131823, 0.13839, 0.134356, 0.117201, 0.116683, 0.111162, 0.116942, 0.124789]"
O=C(OCC)C1=C2N(c3c(cccc3)N2C)CCC1=O,"[-0.576544, 0.598469, -0.285026, 0.122523, -0.364583, -0.436927, 0.278639, -0.093772, 0.090019, 0.081908, -0.17696, -0.108212, -0.107751, -0.177903, -0.024744, -0.210858, 0.01213, -0.278575, 0.470505, -0.519208, 0.055488, 0.062948, 0.111826, 0.118099, 0.112027, 0.121331, 0.110162, 0.111262, 0.121479, 0.124374, 0.12794, 0.119277, 0.093583, 0.082108, 0.11472, 0.120247]"
CC(O)c1ncc(-c2ccc(C(F)(F)F)cc2)o1,"[-0.409348, 0.223202, -0.55489, 0.326353, -0.419033, -0.074657, 0.135359, 0.043884, -0.111517, -0.079932, -0.139266, 0.76091, -0.256107, -0.257038, -0.248067, -0.083618, -0.117886, -0.202386, 0.127292, 0.12323, 0.126512, 0.078547, 0.380578, 0.14153, 0.117626, 0.123818, 0.123034, 0.121868]"
O=c1n([C@@H]2O[C@@H](OC(C)(C)C)[C@H](O)C2)cc(C)c(=O)[nH]1,"[-0.58876, 0.633395, -0.208103, 0.313999, -0.339627, 0.289895, -0.369582, 0.434977, -0.420114, -0.430257, -0.434941, 0.189832, -0.55108, -0.313881, 0.008308, -0.08424, -0.341554, 0.535683, -0.551084, -0.473744, 0.058671, 0.030934, 0.11805, 0.120681, 0.115577, 0.118973, 0.116076, 0.116293, 0.131651, 0.120599, 0.121642, 0.080844, 0.358896, 0.133052, 0.127258, 0.121691, 0.121475, 0.120868, 0.121091, 0.346557]"
O=C(/C=C/c1ccccc1)Cn1nnc(-c2ccccc2)c1,"[-0.44478, 0.494105, -0.244342, -0.064827, 0.086661, -0.139533, -0.093226, -0.094739, -0.092466, -0.136876, -0.186923, 0.169181, -0.167173, -0.254971, 0.080788, 0.055703, -0.140881, -0.093718, -0.106081, -0.09695, -0.128489, -0.151946, 0.145555, 0.111129, 0.11235, 0.107751, 0.107686, 0.109123, 0.110005, 0.131921, 0.125952, 0.108314, 0.104386, 0.102556, 0.106781, 0.111174, 0.156797]"
Nc1nc2c(ncn2CO[C@@H](CO)CCP(=O)(O)O)c(=O)[nH]1,"[-0.674301, 0.623185, -0.586927, 0.275343, -0.115146, -0.407679, 0.109995, -0.110624, 0.147009, -0.321288, 0.147897, 0.054261, -0.546473, -0.146995, -0.429584, 1.411109, -0.844545, -0.701734, -0.712582, 0.537004, -0.594114, -0.469736, 0.369778, 0.367638, 0.129541, 0.097472, 0.085911, 0.050448, 0.084334, 0.065921, 0.337339, 0.093771, 0.100246, 0.153432, 0.145772, 0.452675, 0.458606, 0.363041]"
Nc1nc(N2CCCCC2)nn1C(=O)CC1C=CCC1,"[-0.66216, 0.538965, -0.612671, 0.424207, -0.189085, -0.013762, -0.147098, -0.117917, -0.149167, -0.00063, -0.472013, -0.087815, 0.546641, -0.511452, -0.297103, 0.063761, -0.164999, -0.116843, -0.114, -0.149362, 0.361838, 0.348254, 0.084178, 0.063987, 0.074464, 0.079352, 0.067106, 0.066132, 0.085366, 0.075282, 0.063658, 0.062912, 0.12689, 0.121884, 0.054808, 0.105119, 0.100511, 0.070911, 0.071802, 0.072518, 0.07553]"
Cn1ccc(-c2nccn3c(Br)ccc23)c1,"[-0.226719, 0.093209, -0.107865, -0.239435, -0.052858, 0.194569, -0.384928, 0.009063, -0.08193, 0.032459, 0.088804, -0.0799, -0.203754, -0.217317, 0.065011, -0.115247, 0.110391, 0.120597, 0.123251, 0.11846, 0.129554, 0.102975, 0.113902, 0.14957, 0.135988, 0.122149]"
NC(=O)c1cc(-c2cccc(Br)c2)no1,"[-0.684672, 0.567123, -0.554238, 0.08876, -0.247491, 0.170166, 0.060522, -0.116688, -0.06409, -0.133658, 0.122142, -0.129256, -0.169861, -0.231653, -0.046462, 0.341235, 0.365401, 0.174257, 0.114048, 0.117652, 0.12659, 0.130171]"
Fc1cc(C(NC(=O)OC)C([N+]([O-])=O)C)ccc1,"[-0.163487, 0.311986, -0.272193, 0.081476, 0.088926, -0.50392, 0.720698, -0.605653, -0.268714, -0.121698, 0.015028, 0.587196, -0.39073, -0.376428, -0.373717, -0.171363, -0.050776, -0.235044, 0.145652, 0.079862, 0.316862, 0.111616, 0.103051, 0.104807, 0.095166, 0.134897, 0.131507, 0.134391, 0.113737, 0.113573, 0.143289]"
CC(=O)Nn1c(COc2ccccc2C)nc2ccccc2c1=O,"[-0.488284, 0.632478, -0.538333, -0.364274, -0.051282, 0.309032, -0.031104, -0.239801, 0.189378, -0.212638, -0.089376, -0.120975, -0.1435, 0.066038, -0.358894, -0.449161, 0.238216, -0.156791, -0.058983, -0.100721, -0.076985, -0.136742, 0.460516, -0.514636, 0.150113, 0.163498, 0.158415, 0.305726, 0.102533, 0.096383, 0.126547, 0.105216, 0.102856, 0.105517, 0.121946, 0.107511, 0.121291, 0.126143, 0.110585, 0.113529, 0.119012]"
ClC(NC(=O)c1ccc(F)cc1)(C(=O)OCC)C(F)(F)F,"[-0.128787, 0.047399, -0.457713, 0.561372, -0.497204, -0.068522, -0.070637, -0.222937, 0.310906, -0.161191, -0.224407, -0.075659, 0.532834, -0.463949, -0.266429, 0.127234, -0.363321, 0.704309, -0.216228, -0.219236, -0.219883, 0.318933, 0.126129, 0.147371, 0.147499, 0.123686, 0.072378, 0.077673, 0.11977, 0.118731, 0.11988]"
Cc1oc(C)c(S(=O)(=O)N(C)C)c1C(=O)Nc1ccccc1F,"[-0.417061, 0.302923, -0.18594, 0.326597, -0.424078, -0.298464, 1.147291, -0.565691, -0.567327, -0.223289, -0.212384, -0.2138, -0.193582, 0.553014, -0.544498, -0.422349, 0.122581, -0.165115, -0.111842, -0.081234, -0.224782, 0.218081, -0.136553, 0.145052, 0.154677, 0.139663, 0.149332, 0.138215, 0.150479, 0.098992, 0.117777, 0.114317, 0.100705, 0.118987, 0.108295, 0.296536, 0.128697, 0.107535, 0.106496, 0.141745]"
O=C(NCC(c1c2c(n(C)c1)ccc(OC)c2)C)C,"[-0.620876, 0.625592, -0.436258, -0.012002, 0.040549, -0.087268, -0.017236, 0.076259, 0.01986, -0.21941, -0.120598, -0.163971, -0.245272, 0.2409, -0.225935, -0.128061, -0.265787, -0.361181, -0.477904, 0.305469, 0.068783, 0.077511, 0.062945, 0.123583, 0.105715, 0.104376, 0.118075, 0.116396, 0.116543, 0.09187, 0.091467, 0.105222, 0.126358, 0.105961, 0.108507, 0.109292, 0.150513, 0.149101, 0.140912]"
C[C@H](Cn1c(N=C(N)N)nc(N)c2ncnc1-2)OCP(=O)(O)O,"[-0.396553, 0.213131, -0.083291, -0.107412, 0.51179, -0.644146, 0.69886, -0.67976, -0.691526, -0.567127, 0.442857, -0.619273, -0.079332, -0.507968, 0.178299, -0.54899, 0.252408, -0.257274, -0.255588, 1.356523, -0.824796, -0.675307, -0.696546, 0.118586, 0.118914, 0.123029, 0.045338, 0.098173, 0.103313, 0.337435, 0.364601, 0.327661, 0.371126, 0.350657, 0.35391, 0.092846, 0.139501, 0.115188, 0.458902, 0.461836]"
CC1=NC2=NC(=O)N(C3CC(O)C(CO)O3)CC2=C1,"[-0.418815, 0.418397, -0.511338, 0.401692, -0.430461, 0.625465, -0.570143, -0.266725, 0.317396, -0.30404, 0.215357, -0.563482, 0.095365, 0.052192, -0.550673, -0.339178, -0.030779, 0.026295, -0.264211, 0.146124, 0.15021, 0.151618, 0.060337, 0.123777, 0.11594, 0.043107, 0.379151, 0.058298, 0.0797, 0.057724, 0.38215, 0.096827, 0.101422, 0.151302]"
O=C(O)c1cn(C2CC2)c2c(OC(F)F)c(F)c(F)cc2c1=O,"[-0.555864, 0.675463, -0.580584, -0.283341, 0.070476, 0.007056, 0.06836, -0.248027, -0.239701, 0.060665, 0.10438, -0.292734, 0.597595, -0.214721, -0.216445, 0.076673, -0.100061, 0.200799, -0.12066, -0.21157, -0.072912, 0.409802, -0.495495, 0.42796, 0.118796, 0.089656, 0.129028, 0.126695, 0.122927, 0.12884, 0.059915, 0.15703]"
Cc1nnc(C(=O)NC(c2cccs2)c2ccccc2C)o1,"[-0.443348, 0.461176, -0.322521, -0.251024, 0.220344, 0.479625, -0.512105, -0.416955, 0.121687, -0.024302, -0.17136, -0.108197, -0.200059, 0.063083, -0.013757, -0.137162, -0.097014, -0.095983, -0.157246, 0.119565, -0.374179, -0.199148, 0.164574, 0.163152, 0.163452, 0.296827, 0.084423, 0.126, 0.121931, 0.152577, 0.100839, 0.105294, 0.105751, 0.106934, 0.124164, 0.118734, 0.124226]"
O=C(O)c1nccn1-c1ccc(Br)cc1,"[-0.540251, 0.600653, -0.516882, 0.100951, -0.366406, -0.024741, -0.080678, -0.0196, 0.158615, -0.147753, -0.128822, 0.117544, -0.133798, -0.129335, -0.113153, 0.42531, 0.126783, 0.139159, 0.133607, 0.129563, 0.131821, 0.137415]"
Cc1c(SCCN)c2ccccc2n1Cc1ccccc1,"[-0.379804, 0.184751, -0.154301, -0.126441, -0.190404, 0.079385, -0.691983, -0.018561, -0.120584, -0.132539, -0.107273, -0.193375, 0.105823, -0.082132, -0.057434, 0.073644, -0.138851, -0.087024, -0.105337, -0.092384, -0.155076, 0.127243, 0.124041, 0.129931, 0.106838, 0.096233, 0.060819, 0.057434, 0.280873, 0.283465, 0.094837, 0.102958, 0.099134, 0.114746, 0.09024, 0.099388, 0.103319, 0.104457, 0.102911, 0.104148, 0.106887]"
Cc1nc2c(c(=O)[nH]1)CCN(Cc1c(C)oc3ccccc13)C2,"[-0.444238, 0.486382, -0.505938, 0.239971, -0.158928, 0.530517, -0.575628, -0.430376, -0.152999, -0.03538, -0.1806, -0.025626, -0.126346, 0.257983, -0.401599, -0.223978, 0.199529, -0.206111, -0.102994, -0.124519, -0.132328, -0.039792, -0.094035, 0.147117, 0.146176, 0.148316, 0.340431, 0.091526, 0.094386, 0.050618, 0.076612, 0.078059, 0.060448, 0.132956, 0.138568, 0.12772, 0.135155, 0.104418, 0.103233, 0.106285, 0.089474, 0.075537]"
O=C(ON1C(=O)CCCC1=O)/C=C/c1c(=O)[nH]c(=O)[nH]c1C,"[-0.500493, 0.593009, -0.202815, -0.092114, 0.522947, -0.496231, -0.273342, -0.098577, -0.272913, 0.524003, -0.491891, -0.282557, 0.036579, -0.234866, 0.559958, -0.534214, -0.495206, 0.699316, -0.594351, -0.435864, 0.35117, -0.416279, 0.133628, 0.13387, 0.095126, 0.0847, 0.134279, 0.133249, 0.141302, 0.116428, 0.362108, 0.350716, 0.154747, 0.14753, 0.14705]"
COc1ccc(C23OC4C(=O)C5CC4C2C5C(=O)N3C)cc1,"[-0.132446, -0.213175, 0.265611, -0.243003, -0.090791, -0.034651, 0.315122, -0.356735, 0.067253, 0.417695, -0.435714, -0.094724, -0.181202, -0.058007, -0.131748, -0.160884, 0.516398, -0.504273, -0.248239, -0.195695, -0.087449, -0.21783, 0.095923, 0.110905, 0.096256, 0.118112, 0.109527, 0.087647, 0.110001, 0.096832, 0.106906, 0.094732, 0.117444, 0.100434, 0.115466, 0.088194, 0.108999, 0.11712, 0.12999]"
CCC(C(=O)NCc1ccccc1)n1sc2ccccc2c1=O,"[-0.326655, -0.115749, 0.019489, 0.519936, -0.544295, -0.40985, -0.017878, 0.072292, -0.151366, -0.088792, -0.102648, -0.089454, -0.143756, -0.201664, 0.092404, 0.018735, -0.135, -0.069349, -0.118959, -0.074292, -0.093471, 0.466915, -0.554366, 0.106816, 0.097609, 0.109542, 0.079522, 0.096218, 0.090183, 0.311762, 0.078876, 0.074095, 0.11356, 0.106722, 0.107455, 0.104301, 0.109333, 0.121607, 0.11124, 0.110945, 0.117986]"
COCN1C(=O)C(C(C)C)Oc2ccc(N)nc21,"[-0.125283, -0.261652, 0.155669, -0.226434, 0.471442, -0.481731, 0.046785, 0.089599, -0.371312, -0.36141, -0.233547, 0.076194, -0.119636, -0.288242, 0.44637, -0.684383, -0.477097, 0.236056, 0.08407, 0.082095, 0.097057, 0.068683, 0.080065, 0.071553, 0.05892, 0.108604, 0.103117, 0.107053, 0.103306, 0.106076, 0.107345, 0.135315, 0.131019, 0.331204, 0.333132]"
Cc1onc(NS(=O)(=O)c2ccccc2Br)c1C,"[-0.393383, 0.23871, -0.094391, -0.343198, 0.309284, -0.536069, 1.20653, -0.548948, -0.562983, -0.166193, -0.055744, -0.091841, -0.032549, -0.133872, 0.118678, -0.081941, -0.125563, -0.31725, 0.135357, 0.135305, 0.148722, 0.326814, 0.133607, 0.122136, 0.117115, 0.132483, 0.126886, 0.114967, 0.117331]"
CSc1ccccc1C(=O)NCC(O)(c1cccs1)C1CC1,"[-0.344459, -0.088621, 0.040289, -0.127168, -0.091213, -0.091851, -0.114017, -0.062887, 0.532741, -0.548115, -0.403917, -0.044138, 0.288638, -0.567065, -0.055252, -0.14493, -0.105549, -0.193575, 0.046425, -0.109093, -0.229177, -0.222964, 0.137209, 0.137815, 0.122747, 0.110396, 0.109788, 0.109108, 0.115858, 0.29727, 0.099692, 0.082674, 0.38406, 0.121185, 0.117543, 0.148948, 0.096138, 0.107343, 0.112839, 0.114303, 0.110978]"
CCC1(C)CC(C(CC(=O)O)c2ccc(C)cc2)CCO1,"[-0.315377, -0.159804, 0.333518, -0.431163, -0.253163, 0.019161, -0.024184, -0.313229, 0.707613, -0.57449, -0.556478, 0.060665, -0.139026, -0.160928, 0.150528, -0.372307, -0.155635, -0.1329, -0.201683, 0.078151, -0.343462, 0.100527, 0.099708, 0.095246, 0.081258, 0.07359, 0.118719, 0.114654, 0.117244, 0.091501, 0.087886, 0.051724, 0.066732, 0.118842, 0.126807, 0.417864, 0.106058, 0.104763, 0.114348, 0.115133, 0.11536, 0.102079, 0.101977, 0.082704, 0.07799, 0.063878, 0.037604]"
Clc1ccc(N2CCN(C(N(C)C)=C(C#N)C#N)CC2)cc1,"[-0.155421, 0.126799, -0.14653, -0.183611, 0.171606, -0.172157, -0.04739, -0.061912, -0.060258, 0.274554, -0.134096, -0.232402, -0.217693, -0.232126, 0.2999, -0.477269, 0.289821, -0.477415, -0.056545, -0.046523, -0.194587, -0.144376, 0.12956, 0.122412, 0.097267, 0.074883, 0.087548, 0.101965, 0.099691, 0.110712, 0.115916, 0.109994, 0.115575, 0.099463, 0.097502, 0.105398, 0.068184, 0.096558, 0.114861, 0.130143]"
Cn1cccc1C(N)COc1ccc(Br)cc1,"[-0.232329, 0.060977, -0.138041, -0.233732, -0.259464, 0.05457, 0.13893, -0.710395, 0.01263, -0.246838, 0.264083, -0.226034, -0.113419, 0.078916, -0.167512, -0.124377, -0.195387, 0.111726, 0.110128, 0.129714, 0.12288, 0.125731, 0.125219, 0.048982, 0.29627, 0.287712, 0.070917, 0.075813, 0.134622, 0.130401, 0.129472, 0.137835]"
COc1ccc(S(=O)(=O)CC(N)C(=O)NO)cc1,"[-0.133881, -0.198797, 0.290805, -0.23501, -0.036257, -0.153428, 1.084351, -0.593954, -0.589672, -0.352296, 0.123516, -0.686288, 0.440527, -0.549717, -0.250221, -0.392797, -0.053111, -0.211365, 0.101891, 0.115684, 0.101935, 0.132095, 0.122176, 0.145753, 0.1481, 0.083871, 0.294773, 0.307398, 0.299647, 0.374976, 0.124877, 0.144419]"
Nc1nccc(OC2CC2)c1I,"[-0.661406, 0.440806, -0.459548, 0.144313, -0.341437, 0.30516, -0.238637, 0.171807, -0.265746, -0.259684, -0.247297, -0.051552, 0.344755, 0.320969, 0.086353, 0.133592, 0.072918, 0.129971, 0.124172, 0.131494, 0.118996]"
NS(=O)(=O)NC(c1ccccc1)c1cc2ccccc2o1,"[-0.814842, 1.365063, -0.607179, -0.597039, -0.576694, 0.082299, 0.054143, -0.135438, -0.08854, -0.10083, -0.088562, -0.143322, 0.176149, -0.293712, 0.015709, -0.131059, -0.123449, -0.097209, -0.203145, 0.203292, -0.200337, 0.369132, 0.369607, 0.318187, 0.0955, 0.107243, 0.106269, 0.102958, 0.104847, 0.111139, 0.161477, 0.113355, 0.103448, 0.103775, 0.137765]"
O=c1oc2ccccc2cc1-c1nnc(-c2cnccn2)o1,"[-0.503045, 0.580371, -0.243185, 0.262768, -0.204914, -0.039944, -0.120685, -0.09609, -0.035377, -0.01673, -0.180232, 0.371114, -0.275757, -0.256802, 0.306349, 0.111921, 0.034621, -0.269705, 0.060412, 0.062225, -0.28038, -0.226589, 0.142029, 0.11676, 0.114691, 0.117542, 0.139425, 0.1181, 0.104171, 0.106935]"
c1ccc2c(c1)CCC(c1nn3c(C4CC4)nnc3s1)C2,"[-0.108547, -0.108413, -0.154893, 0.062605, 0.051965, -0.153949, -0.156969, -0.154712, -0.016257, 0.159734, -0.25532, 0.049977, 0.236084, -0.079881, -0.208589, -0.208926, -0.298013, -0.302791, 0.155717, 0.033451, -0.192556, 0.104807, 0.104067, 0.108731, 0.10397, 0.087022, 0.092401, 0.08868, 0.085962, 0.099908, 0.106888, 0.121826, 0.118052, 0.116521, 0.122406, 0.100179, 0.088865]"
CC(Cn1nnc2ccccc12)C(=O)C(C)Cn1nnc2ccccc12,"[-0.347987, -0.070388, -0.075124, 0.081373, -0.120068, -0.275145, 0.10599, -0.131959, -0.108588, -0.081623, -0.16985, 0.066125, 0.445069, -0.449866, -0.073227, -0.3463, -0.07439, 0.081566, -0.119848, -0.276703, 0.107679, -0.13407, -0.107934, -0.082377, -0.165595, 0.064853, 0.120815, 0.11955, 0.121749, 0.089192, 0.104034, 0.102484, 0.128286, 0.108396, 0.111806, 0.12359, 0.089288, 0.118662, 0.12194, 0.120528, 0.103147, 0.104557, 0.129069, 0.109778, 0.111141, 0.120375]"
COc1c(-c2ccc(C#N)cc2)nc(N)nc1N1CCN(C)CC1,"[-0.132506, -0.215689, -0.014991, 0.159986, 0.068964, -0.111836, -0.1041, 0.044538, 0.274309, -0.451468, -0.106132, -0.111873, -0.549742, 0.595725, -0.689626, -0.559309, 0.285677, -0.110695, -0.044725, -0.060447, -0.183789, -0.230186, -0.045022, -0.035897, 0.08885, 0.105735, 0.086233, 0.123251, 0.123905, 0.126787, 0.123601, 0.346019, 0.338102, 0.060087, 0.087777, 0.090347, 0.066757, 0.070262, 0.100645, 0.098209, 0.066641, 0.062908, 0.090207, 0.072512]"
O=C1N[C@H](CO)Cc2c3c(oc2)cccc3N(C)[C@H]1C(C)C,"[-0.567702, 0.527732, -0.459165, 0.129505, 0.060904, -0.527766, -0.210424, -0.012889, -0.15365, 0.222621, -0.172915, -0.027002, -0.237683, -0.071773, -0.227275, 0.162063, -0.140109, -0.224214, -0.046743, 0.087915, -0.359416, -0.364269, 0.306773, 0.044705, 0.052338, 0.076836, 0.366911, 0.0932, 0.100071, 0.125412, 0.133538, 0.105963, 0.112185, 0.111218, 0.095024, 0.114691, 0.085272, 0.054693, 0.108368, 0.096512, 0.107979, 0.107077, 0.110266, 0.103225]"
O1[C@H](C)[C@@H]2[C@@H](O)[N@@+]3(C)[C@@H]4c5n(C)c6c(cccc6)c5C[C@H]3[C@@H]([C@H]2C4)C1,"[-0.298998, 0.223584, -0.40021, -0.180903, 0.287429, -0.527641, 0.071668, -0.260497, 0.065558, 0.01213, -0.025994, -0.212681, 0.109622, -0.036288, -0.125117, -0.125703, -0.093798, -0.192246, -0.083906, -0.187692, 0.073295, -0.094956, -0.015451, -0.218173, 0.020986, 0.04562, 0.128023, 0.125347, 0.131317, 0.105099, 0.072502, 0.406808, 0.147042, 0.141728, 0.146117, 0.085582, 0.133776, 0.11759, 0.110914, 0.10859, 0.107128, 0.108633, 0.119285, 0.12067, 0.1013, 0.082234, 0.094829, 0.094392, 0.103614, 0.116096, 0.089405, 0.072345]"
Cc1oc(C)c(-c2csc(NC(C)C)n2)c1C,"[-0.391478, 0.188577, -0.223745, 0.249837, -0.400228, -0.179822, 0.236189, -0.317124, 0.008743, 0.321823, -0.426842, 0.268548, -0.395276, -0.402678, -0.46645, -0.038277, -0.328428, 0.138291, 0.122686, 0.123935, 0.122495, 0.134702, 0.126174, 0.153913, 0.298535, 0.04674, 0.116118, 0.108422, 0.119875, 0.120311, 0.116431, 0.105048, 0.113418, 0.116671, 0.112867]"
CC(C)n1cc(C(=O)O)c(=O)c2cccc(Br)c12,"[-0.387647, 0.19459, -0.399177, -0.080587, 0.09004, -0.276691, 0.678347, -0.545016, -0.576715, 0.419062, -0.487886, -0.093314, -0.07529, -0.086243, -0.114466, 0.02121, -0.080559, 0.110776, 0.123203, 0.116746, 0.130883, 0.056852, 0.130211, 0.111284, 0.12159, 0.113153, 0.419427, 0.118897, 0.120964, 0.126354]"
O[C@H]1[C@](CO)(C)[C@H]2[C@@](C)(C3=C[C@H](O)[C@H](CO)C[C@@H]3CC2)CC1,"[-0.560599, 0.198577, 0.04518, 0.071394, -0.557529, -0.37306, -0.059228, 0.125628, -0.376681, 0.038875, -0.236994, 0.237627, -0.569246, -0.076859, 0.08528, -0.55217, -0.188497, 0.004528, -0.150198, -0.158087, -0.17846, -0.200851, 0.36686, 0.044421, 0.036955, 0.062961, 0.37024, 0.108989, 0.102377, 0.11039, 0.042929, 0.10851, 0.108002, 0.1102, 0.099128, 0.026904, 0.366004, 0.064548, 0.051692, 0.039947, 0.374321, 0.075659, 0.075345, 0.059017, 0.074861, 0.073265, 0.07609, 0.075921, 0.083596, 0.068155, 0.084652, 0.089433]"
CN(C)c1nc(N(C)C)n(S(=O)(=O)c2cccs2)n1,"[-0.210807, -0.12127, -0.213354, 0.41023, -0.534787, 0.406808, -0.151786, -0.212958, -0.22638, -0.157726, 1.155235, -0.524169, -0.549437, -0.217713, -0.060757, -0.110082, -0.142639, 0.178444, -0.417876, 0.090585, 0.110313, 0.105623, 0.107435, 0.091901, 0.108926, 0.091474, 0.111666, 0.109148, 0.117019, 0.09254, 0.109565, 0.148131, 0.140761, 0.16594]"
COc1ccc(-c2cc(C#N)c(C(F)(F)F)o2)cc1OC,"[-0.136115, -0.18089, 0.153219, -0.212349, -0.124034, 0.002719, 0.22091, -0.260463, 0.009716, 0.296472, -0.416495, -0.027392, 0.747822, -0.241909, -0.242337, -0.228302, -0.119971, -0.229452, 0.161781, -0.191471, -0.129283, 0.112573, 0.100748, 0.101176, 0.124217, 0.115951, 0.173734, 0.134556, 0.093526, 0.095463, 0.095879]"
CC(C)(C)c1ncc(NS(C)(=O)=O)cc1OC1CC1,"[-0.377607, 0.229739, -0.384231, -0.387405, 0.080959, -0.305661, -0.088155, 0.242279, -0.545301, 1.276298, -0.53793, -0.581394, -0.599478, -0.305789, 0.202246, -0.214173, 0.154727, -0.269035, -0.255734, 0.102638, 0.104989, 0.103282, 0.105371, 0.105026, 0.105475, 0.107338, 0.103901, 0.10543, 0.093915, 0.337974, 0.190888, 0.198927, 0.190397, 0.13399, 0.075825, 0.128132, 0.122536, 0.118715, 0.130897]"
O=C1N(CCC(C)C)[C@@H]2O[C@]3(C)OO[C@@]24[C@H]([C@H](C)CC[C@H]4C1)CC3,"[-0.580884, 0.53392, -0.241012, -0.015172, -0.187046, 0.132556, -0.361946, -0.368408, 0.231224, -0.36295, 0.471538, -0.450632, -0.209504, -0.161077, 0.128853, -0.094145, 0.0546, -0.362247, -0.161593, -0.155131, -0.021062, -0.296141, -0.139184, -0.261481, 0.075409, 0.080355, 0.07229, 0.082015, 0.038858, 0.102237, 0.105797, 0.099748, 0.097925, 0.100182, 0.104463, 0.040947, 0.146559, 0.141579, 0.138885, 0.078056, 0.046972, 0.102245, 0.10532, 0.107663, 0.076156, 0.075763, 0.07896, 0.084328, 0.077792, 0.121409, 0.12287, 0.084034, 0.078063, 0.105443, 0.104599]"
Cc1nc2c(C#N)c(C)nn2c(Cl)c1-c1ccccc1,"[-0.407694, 0.341767, -0.411101, 0.276022, -0.222987, 0.324634, -0.47131, 0.278599, -0.39349, -0.354082, 0.081193, 0.19838, -0.022803, -0.154175, 0.078701, -0.143336, -0.084403, -0.098513, -0.083303, -0.142558, 0.141182, 0.141405, 0.139899, 0.145693, 0.144841, 0.145264, 0.115314, 0.10794, 0.107491, 0.105548, 0.11588]"
Cc1ccccc1NC(=O)c1c(O)n(CC(C)C)c2ccccc2c1=O,"[-0.371287, 0.079557, -0.15689, -0.104982, -0.102027, -0.17436, 0.166695, -0.368285, 0.548621, -0.470536, -0.442755, 0.486886, -0.553803, -0.138619, -0.067457, 0.102003, -0.361455, -0.36402, 0.172895, -0.198665, -0.057992, -0.13088, -0.075022, -0.120668, 0.418372, -0.529894, 0.126633, 0.122943, 0.124878, 0.107307, 0.104308, 0.107602, 0.125518, 0.301147, 0.390127, 0.100191, 0.077821, 0.044975, 0.10741, 0.105858, 0.104112, 0.102217, 0.108508, 0.109081, 0.11275, 0.109475, 0.109856, 0.111851]"
[O-][N+](=O)c1c(N2N=C(c3ccccc3)CC2C#N)cccc1,"[-0.363905, 0.588072, -0.375766, -0.025517, 0.128782, -0.054602, -0.271228, 0.207599, 0.018892, -0.110387, -0.091579, -0.090359, -0.092031, -0.128531, -0.248124, 0.075098, 0.277975, -0.431851, -0.163044, -0.055007, -0.098362, -0.117602, 0.107106, 0.110396, 0.107953, 0.106886, 0.110387, 0.131945, 0.133149, 0.116401, 0.125046, 0.117786, 0.118658, 0.135763]"
Cc1cnc2c(c1)nc(C(Cl)(Cl)Cl)n2C(C)CN,"[-0.37485, 0.106484, 0.030783, -0.360175, 0.229172, 0.122362, -0.169698, -0.425472, 0.191056, 0.257203, -0.090505, -0.0903, -0.085438, -0.126393, 0.146449, -0.380722, 0.013449, -0.671476, 0.12058, 0.121172, 0.122771, 0.090424, 0.134567, 0.043565, 0.11783, 0.125377, 0.117508, 0.048189, 0.072235, 0.278763, 0.285089]"
COC(=O)C1=C(C)N=C2Nc3ccccc3N2C1C,"[-0.127278, -0.241166, 0.564491, -0.574629, -0.339333, 0.35212, -0.39238, -0.586319, 0.479224, -0.362166, 0.149552, -0.189175, -0.107325, -0.105805, -0.176209, 0.098844, -0.158347, 0.206304, -0.401367, 0.097437, 0.097618, 0.102712, 0.116473, 0.126225, 0.126443, 0.347264, 0.132286, 0.106538, 0.109892, 0.128148, 0.056962, 0.130232, 0.120325, 0.112408]"
C[C@H](O)[C@@H](C(=O)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C,"[-0.408958, 0.258716, -0.562442, -0.066976, 0.625843, -0.516311, -0.543675, -0.258104, 0.488048, -0.532079, 0.012603, -0.202268, 0.065224, -0.151027, -0.105148, -0.107216, -0.150398, 0.031747, -0.046618, -0.274844, 0.390164, -0.434282, -0.443154, 0.126288, 0.124924, 0.123554, 0.047666, 0.40553, 0.112755, 0.386487, 0.064629, 0.105099, 0.098815, 0.109982, 0.101062, 0.10265, 0.108026, 0.082754, 0.057898, 0.119558, 0.136759, 0.131414, 0.130469, 0.127961, 0.126875]"
CCN(CC)c1sc(C(C)=O)cc1Br,"[-0.360295, 0.023733, -0.085153, 0.02533, -0.363609, 0.103345, 0.020892, -0.157885, 0.499721, -0.449515, -0.52445, -0.135705, -0.059844, -0.091298, 0.121925, 0.110979, 0.112524, 0.083422, 0.076144, 0.081043, 0.070447, 0.119941, 0.109947, 0.111124, 0.140266, 0.141229, 0.140431, 0.135309]"
O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O,"[-0.790607, 1.333853, -0.675708, -0.666275, -0.140441, -0.505918, -0.218169, 0.074143, -0.104318, -0.133912, 0.0822, -0.374294, 0.053126, 1.299154, -0.788206, -0.666843, -0.661144, 0.458074, 0.467698, 0.375568, 0.118913, 0.117759, 0.118541, 0.125809, 0.08792, 0.096242, 0.460161, 0.456675]"
O=C1CC(O)=NC(c2cc(Cl)cc(Cl)c2)=N1,"[-0.516605, 0.629077, -0.4164, 0.607651, -0.46714, -0.572008, 0.4605, 0.03291, -0.164773, 0.176523, -0.111904, -0.198583, 0.173427, -0.115658, -0.167218, -0.54455, 0.186284, 0.175673, 0.423753, 0.133525, 0.149022, 0.126494]"
CN1CCN(C(=O)c2cc3c(s2)-c2ccccc2SC3)CC1,"[-0.235283, -0.198224, -0.047222, -0.055132, -0.136402, 0.486595, -0.597924, -0.097931, -0.185132, 0.065086, -0.078307, 0.067646, 0.032642, -0.13346, -0.109796, -0.092268, -0.142324, 0.030134, -0.114399, -0.158942, -0.044839, -0.053427, 0.104029, 0.078401, 0.100181, 0.079566, 0.064094, 0.075678, 0.091764, 0.14963, 0.114402, 0.115211, 0.116574, 0.121317, 0.14094, 0.115556, 0.076581, 0.095085, 0.094452, 0.065448]"
Clc1c(NC(=O)CC(OCC)=N)cccc1C,"[-0.080585, 0.000656, 0.164373, -0.44682, 0.60028, -0.563212, -0.397642, 0.540896, -0.279166, 0.128846, -0.366865, -0.753173, -0.176165, -0.08325, -0.152825, 0.116617, -0.37286, 0.323078, 0.154013, 0.12996, 0.056209, 0.056286, 0.112123, 0.112488, 0.114505, 0.329533, 0.131331, 0.111707, 0.117509, 0.127516, 0.121803, 0.122834]"
O=c1n([C@@H]2O[C@H](CO)[C@H](n3nncc3)C2)cc(C)c(=O)[nH]1,"[-0.586402, 0.637497, -0.203133, 0.316409, -0.313031, 0.109237, 0.039257, -0.513419, 0.057936, 0.109426, -0.132337, -0.227857, -0.076808, -0.116905, -0.276302, 0.022274, -0.088416, -0.338762, 0.539059, -0.550831, -0.485717, 0.051974, 0.066225, 0.062122, 0.072697, 0.372455, 0.090471, 0.141925, 0.155489, 0.126381, 0.116462, 0.117936, 0.120499, 0.115558, 0.119882, 0.34875]"
CC(C)(C)C(N)c1nnc(CC2=CCCCC2)o1,"[-0.392502, 0.215317, -0.381134, -0.386963, 0.059325, -0.688856, 0.338474, -0.298657, -0.331528, 0.388071, -0.269438, 0.088691, -0.170506, -0.111225, -0.12192, -0.118968, -0.165152, -0.238157, 0.114831, 0.108309, 0.108269, 0.108906, 0.114787, 0.105795, 0.104337, 0.105553, 0.11541, 0.079478, 0.289893, 0.291012, 0.128602, 0.12936, 0.098159, 0.075279, 0.075408, 0.064904, 0.069248, 0.071075, 0.067265, 0.078711, 0.080539]"
Fc1c2c(ccc1)-n1c(c(-c3noc(C4CC4)n3)nc1)CN2C(=O)C,"[-0.135122, 0.235293, -0.02393, 0.127502, -0.192183, -0.048528, -0.23526, -0.03406, 0.072732, 0.029486, 0.303756, -0.284445, -0.093985, 0.401892, -0.102, -0.210637, -0.205749, -0.482335, -0.384461, 0.109294, -0.069679, -0.182677, 0.589985, -0.535536, -0.480988, 0.129836, 0.120646, 0.149653, 0.126253, 0.125703, 0.126301, 0.125751, 0.121889, 0.12404, 0.103629, 0.116413, 0.138291, 0.161145, 0.162085]"
FC(F)(F)C(CCc1ccccc1)NCC1CN2CCN1CC2,"[-0.256187, 0.730147, -0.242086, -0.256192, -0.033495, -0.154528, -0.175128, 0.110278, -0.15454, -0.089669, -0.115643, -0.083198, -0.161746, -0.411188, -0.033091, 0.075092, -0.089524, -0.223817, -0.059121, -0.051324, -0.261446, -0.057379, -0.059344, 0.078387, 0.088726, 0.087656, 0.093169, 0.080793, 0.111832, 0.10218, 0.103177, 0.102854, 0.100598, 0.248502, 0.056287, 0.065196, 0.05621, 0.070087, 0.073298, 0.057503, 0.06865, 0.061903, 0.07108, 0.068502, 0.067846, 0.068591, 0.070101]"
CN1CCN(c2c(NCC3COc4ccccc4O3)c(=O)c2=O)CC1,"[-0.230098, -0.188571, -0.06021, -0.051698, -0.051294, 0.004778, 0.052998, -0.294069, -0.050234, 0.137551, -0.022568, -0.242166, 0.135974, -0.204876, -0.121172, -0.117342, -0.206135, 0.144706, -0.266744, 0.242135, -0.472953, 0.253965, -0.456908, -0.05168, -0.058582, 0.102081, 0.080897, 0.103482, 0.058348, 0.08996, 0.099613, 0.077606, 0.287423, 0.099283, 0.100479, 0.06508, 0.105314, 0.086886, 0.137336, 0.109595, 0.107796, 0.137716, 0.095978, 0.081664, 0.057359, 0.091294]"
Cc1cc(-c2ccc([C+](N)N)cc2)oc1-c1ccc([C+](N)N)cc1,"[-0.353241, 0.086659, -0.27837, 0.18042, 0.046626, -0.107835, -0.105691, -0.070807, 0.569176, -0.603633, -0.610309, -0.102613, -0.105487, -0.183668, 0.097112, 0.059131, -0.108203, -0.098778, -0.07861, 0.568893, -0.610742, -0.606082, -0.097908, -0.112415, 0.124607, 0.136781, 0.129016, 0.162295, 0.127367, 0.125189, 0.387309, 0.377525, 0.386754, 0.386408, 0.126119, 0.130151, 0.1184, 0.124697, 0.386369, 0.385734, 0.385975, 0.379296, 0.120209, 0.126172]"
CC(c1nnnn1-c1ccccc1)n1c(=O)sc2ccccc12,"[-0.375834, 0.13138, 0.200517, -0.295972, -0.074443, -0.144616, 0.042258, 0.139275, -0.161971, -0.071202, -0.08948, -0.070637, -0.153374, -0.184718, 0.448365, -0.463696, -0.051666, -0.012901, -0.113698, -0.109097, -0.082837, -0.180217, 0.136987, 0.139799, 0.119996, 0.13877, 0.077024, 0.124128, 0.115555, 0.113578, 0.117036, 0.136823, 0.123759, 0.110187, 0.108288, 0.11263]"
OC[C@@H]1C(C)(C)[C@@](Cn2nnc3c2ncnc3N)(C)CC1,"[-0.55613, 0.100176, -0.050487, 0.146667, -0.383805, -0.383492, 0.120415, -0.099259, 0.068388, -0.104473, -0.232029, -0.094136, 0.243965, -0.456075, 0.286531, -0.506751, 0.459209, -0.632931, -0.379795, -0.183784, -0.151034, 0.368307, 0.042147, 0.035913, 0.063806, 0.109081, 0.110054, 0.108795, 0.108715, 0.112331, 0.114382, 0.096869, 0.096423, 0.082732, 0.352, 0.360991, 0.107814, 0.116557, 0.10543, 0.068291, 0.081669, 0.071535, 0.074986]"
Cc1ccc(Cl)c(C(=O)N2CCNCC2)c1N,"[-0.359678, 0.036291, -0.124819, -0.215344, 0.139528, -0.123089, -0.222841, 0.482048, -0.573818, -0.165192, -0.030126, 0.003377, -0.441689, -0.00656, -0.053822, 0.240309, -0.635939, 0.12368, 0.114321, 0.113387, 0.113607, 0.127461, 0.073622, 0.094226, 0.054561, 0.063942, 0.244902, 0.083314, 0.058923, 0.08322, 0.062281, 0.317766, 0.32215]"
OC(c1nc2ccccc2s1)(C(F)(F)F)C(F)(F)F,"[-0.469726, -0.056071, 0.130329, -0.314479, 0.175533, -0.145616, -0.092508, -0.084038, -0.12593, -0.005636, 0.019645, 0.702104, -0.226058, -0.210651, -0.226218, 0.697213, -0.224689, -0.209618, -0.224876, 0.412359, 0.130881, 0.111429, 0.112245, 0.124375]"
CCn1ccnc1-c1nccn1CC1(N2CCN(C)CC2)CCCC1,"[-0.352716, 0.016596, 0.012255, -0.13412, -0.047325, -0.408418, 0.1739, 0.180863, -0.412046, -0.0457, -0.125398, 0.00887, -0.117859, 0.205216, -0.242667, -0.062496, -0.052421, -0.182943, -0.227269, -0.0544, -0.051253, -0.197296, -0.11853, -0.108649, -0.210166, 0.119006, 0.111454, 0.11153, 0.076619, 0.085851, 0.13059, 0.118752, 0.116566, 0.136928, 0.089686, 0.090671, 0.076856, 0.050009, 0.064856, 0.074255, 0.097781, 0.070872, 0.097076, 0.074088, 0.063353, 0.049587, 0.078301, 0.071013, 0.089643, 0.065326, 0.061333, 0.067109, 0.05798, 0.075084, 0.081796]"
O=C(C(C(=O)C)[C@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)OC1)C,"[-0.474347, 0.568776, -0.314424, 0.539339, -0.458424, -0.480456, 0.150185, -0.364915, 0.544345, -0.465148, -0.469203, -0.350983, 0.082552, 0.118165, -0.348244, 0.548183, -0.469385, -0.46704, -0.347036, 0.008119, -0.481599, 0.111365, 0.161501, 0.149276, 0.150191, 0.069188, 0.129081, 0.137854, 0.134118, 0.132441, 0.134202, 0.135749, 0.053512, 0.054815, 0.131913, 0.129468, 0.129929, 0.129866, 0.13001, 0.130759, 0.065283, 0.081676, 0.158242, 0.146401, 0.144699]"
Cc1cc(C(F)(F)F)n(C(=O)Nc2ccccc2C)n1,"[-0.391541, 0.284185, -0.271134, -0.060347, 0.760106, -0.244194, -0.244092, -0.244341, 0.026999, 0.613091, -0.515029, -0.414786, 0.177385, -0.177391, -0.093464, -0.112215, -0.15037, 0.070808, -0.369482, -0.335091, 0.137144, 0.135106, 0.135543, 0.171427, 0.29636, 0.126635, 0.106241, 0.10532, 0.105646, 0.129992, 0.119917, 0.121574]"
CCN1C(Cl)=Nc2c(ccc(C)c2C)S1(=O)=O,"[-0.362388, 0.044363, -0.287047, 0.412029, -0.09469, -0.478982, 0.204886, -0.215664, -0.075871, -0.165438, 0.128349, -0.370798, 0.046303, -0.354488, 1.162415, -0.547746, -0.554357, 0.121172, 0.106654, 0.124758, 0.08839, 0.094529, 0.123747, 0.120184, 0.121848, 0.124126, 0.12446, 0.120243, 0.120569, 0.118444]"
n1c(C2n3c4c(nc3CNN2)cccc4)cccc1,"[-0.360809, 0.178305, 0.161368, -0.163116, 0.095752, 0.153048, -0.506982, 0.31723, -0.096201, -0.284688, -0.341822, -0.164154, -0.121671, -0.108173, -0.178032, -0.171646, -0.023243, -0.145162, 0.103788, 0.078759, 0.114874, 0.086863, 0.255895, 0.227793, 0.121456, 0.10359, 0.105282, 0.112744, 0.125654, 0.112718, 0.122312, 0.088269]"
Cc1ccnc(NC(C)(C(=O)O)c2ccccc2)n1,"[-0.407746, 0.384854, -0.319158, 0.154607, -0.436839, 0.541088, -0.444864, 0.143264, -0.405051, 0.606352, -0.500891, -0.517854, 0.005821, -0.132187, -0.08187, -0.099575, -0.089503, -0.131187, -0.521487, 0.131072, 0.133669, 0.13145, 0.130434, 0.090446, 0.293806, 0.117638, 0.132354, 0.139553, 0.408708, 0.115676, 0.104549, 0.104955, 0.105904, 0.112009]"
CCCCC(CC)c1nnc(NC(=O)c2c(C)noc2C)s1,"[-0.331058, -0.071153, -0.128772, -0.156868, -0.020277, -0.102099, -0.32201, 0.152208, -0.242908, -0.264269, 0.302425, -0.411996, 0.596642, -0.494947, -0.326086, 0.257894, -0.389205, -0.287894, -0.077668, 0.335011, -0.416418, -0.052974, 0.098437, 0.095779, 0.098253, 0.063985, 0.062431, 0.074776, 0.066647, 0.072683, 0.07524, 0.088838, 0.069657, 0.073387, 0.103509, 0.103651, 0.105204, 0.308656, 0.149582, 0.137987, 0.142249, 0.15339, 0.153514, 0.154571]"
CN(C)C(=O)CCNc1ccc2c(Cl)ccnc2c1F,"[-0.22966, -0.093519, -0.223511, 0.507669, -0.565596, -0.283916, 0.046064, -0.36571, 0.136097, -0.169383, -0.119429, -0.042672, 0.157376, -0.103209, -0.24235, 0.137597, -0.375992, 0.116223, 0.0939, -0.128792, 0.097318, 0.104275, 0.119417, 0.099239, 0.116923, 0.101784, 0.119807, 0.11676, 0.071773, 0.06287, 0.275386, 0.127847, 0.10623, 0.142282, 0.086904]"
C1=C(c2ccccc2)Nn2nnnc2N=C1c1ccccc1,"[-0.319154, 0.218735, 0.016254, -0.121818, -0.086428, -0.090915, -0.089253, -0.124694, -0.29306, 0.14253, -0.177651, -0.078403, -0.332647, 0.35275, -0.410975, 0.328919, 0.008145, -0.10459, -0.090541, -0.084633, -0.094564, -0.120343, 0.1446, 0.114843, 0.112002, 0.108903, 0.111705, 0.113924, 0.294271, 0.113301, 0.108905, 0.108716, 0.110325, 0.110841]"
O=c1n([C@@H]2O[C@H](CO)[C@@H](O)C2)cc(C#CC#CC[C@H](O)C)c(=O)[nH]1,"[-0.567307, 0.639628, -0.190578, 0.310854, -0.31832, 0.097055, 0.038239, -0.536231, 0.21971, -0.572622, -0.289208, 0.068482, -0.117671, -0.078521, -0.052532, -0.111599, -0.019035, -0.185459, 0.314051, -0.586833, -0.425392, 0.558481, -0.530572, -0.482005, 0.057776, 0.061603, 0.071424, 0.06397, 0.376471, 0.047066, 0.378828, 0.134759, 0.122426, 0.122359, 0.115527, 0.118568, 0.047155, 0.382936, 0.123233, 0.122938, 0.118185, 0.352161]"
O1C2(O)C(O)(C)C3(C)C4(O)C(C(C)=CC4)(C(O)C1OC3)C2,"[-0.377276, 0.437067, -0.59198, 0.225864, -0.572794, -0.426557, -0.022244, -0.378165, 0.264608, -0.57179, 0.007195, 0.110032, -0.36415, -0.203099, -0.219583, 0.127076, -0.55766, 0.308423, -0.367303, 0.039332, -0.289471, 0.401191, 0.396272, 0.124866, 0.122822, 0.129499, 0.121296, 0.122213, 0.116396, 0.383106, 0.116921, 0.110948, 0.117375, 0.115305, 0.103393, 0.091574, 0.061857, 0.390226, 0.040271, 0.055904, 0.066369, 0.117578, 0.117094]"
CCC(N)CSc1nc2sccc2c(=O)[nH]1,"[-0.318865, -0.146252, 0.217598, -0.734853, -0.177638, -0.087635, 0.365324, -0.435535, 0.183258, 0.077533, -0.186973, -0.104813, -0.170334, 0.554666, -0.550905, -0.408079, 0.087598, 0.098356, 0.100643, 0.069293, 0.070102, 0.045708, 0.296938, 0.288287, 0.116053, 0.117584, 0.158082, 0.136338, 0.33852]"
CCC(C)OC(=O)C(C)n1nnc(C(=O)OC)c1N,"[-0.322726, -0.141066, 0.251302, -0.405066, -0.271523, 0.555704, -0.529255, 0.050588, -0.379063, -0.007266, -0.128628, -0.206977, -0.186334, 0.574666, -0.556695, -0.241048, -0.125994, 0.322453, -0.625461, 0.10278, 0.100033, 0.106605, 0.085751, 0.082918, 0.050401, 0.123634, 0.127956, 0.122809, 0.096527, 0.123291, 0.133555, 0.128059, 0.111219, 0.102534, 0.101842, 0.330663, 0.341811]"
COc1ccc(-c2nsc3c(Cl)ncnc23)cc1,"[-0.135207, -0.209912, 0.276198, -0.242002, -0.081851, 0.004069, 0.175235, -0.351803, 0.188054, -0.156532, 0.314386, -0.076141, -0.383956, 0.262964, -0.348526, 0.182875, -0.091716, -0.212867, 0.099154, 0.112696, 0.098796, 0.124362, 0.116446, 0.094261, 0.107404, 0.13361]"
S(=O)(=O)(N)c1c(-[n+]2c(C)cccc2)ccnc1,"[1.229665, -0.562641, -0.585753, -0.762362, -0.211892, 0.172856, -0.011604, 0.304939, -0.431967, -0.179044, 0.042638, -0.124622, 0.094752, -0.190737, 0.140319, -0.286765, 0.116474, 0.382044, 0.375356, 0.166201, 0.168178, 0.151917, 0.159363, 0.142443, 0.158024, 0.149558, 0.165522, 0.115061, 0.112077]"
O=C(O)c1ccccc1SCC(F)(F)C(F)F,"[-0.530946, 0.651372, -0.539656, -0.087972, -0.093016, -0.08232, -0.072937, -0.112227, 0.050756, -0.073331, -0.316727, 0.437588, -0.219269, -0.199724, 0.306499, -0.193042, -0.189502, 0.423291, 0.11998, 0.113516, 0.114899, 0.116587, 0.160408, 0.144865, 0.070907]"
CC(=O)NC(Cc1ccsc1)(C(=O)O)C(=O)O,"[-0.479341, 0.641046, -0.565667, -0.463909, 0.035958, -0.215288, 0.096852, -0.171936, -0.189888, 0.086503, -0.243333, 0.631761, -0.513411, -0.515053, 0.627024, -0.542001, -0.489184, 0.140697, 0.154846, 0.154316, 0.296243, 0.113617, 0.120681, 0.124498, 0.150485, 0.153673, 0.434282, 0.426529]"
Cc1cccc(C)c1-n1ccnc1S(C)(=O)=O,"[-0.369884, 0.107126, -0.164695, -0.082905, -0.159715, 0.10981, -0.37617, 0.020683, 0.004617, -0.087734, -0.025011, -0.384528, 0.057482, 1.135149, -0.516477, -0.588159, -0.59646, 0.118033, 0.122305, 0.126952, 0.111956, 0.107353, 0.114401, 0.134147, 0.116954, 0.123255, 0.142446, 0.124899, 0.186112, 0.202353, 0.185705]"
IC12NC(Cc3ccccc31)c1ccccc12,"[-0.130755, 0.196055, -0.501871, 0.1322, -0.212734, 0.085113, -0.150452, -0.097005, -0.097656, -0.132148, -0.008746, 0.017966, -0.141879, -0.09873, -0.097543, -0.121381, -0.022769, 0.266181, 0.075874, 0.096178, 0.100612, 0.111483, 0.101394, 0.105424, 0.097489, 0.113403, 0.102902, 0.104637, 0.106757]"
COc1ccc(C2(C)CC(=O)CCN2)c(OC)c1C,"[-0.133576, -0.198009, 0.206417, -0.264097, -0.114235, -0.114245, 0.306011, -0.409904, -0.336074, 0.542156, -0.513251, -0.293336, 0.032294, -0.468978, 0.156768, -0.216953, -0.132617, -0.055231, -0.344987, 0.095743, 0.107422, 0.095943, 0.117696, 0.102381, 0.115918, 0.118838, 0.1136, 0.119717, 0.128848, 0.119263, 0.114322, 0.073171, 0.039503, 0.249796, 0.095608, 0.103143, 0.08791, 0.117935, 0.116709, 0.11838]"
CC(=O)N(COc1ccccc1)COc1ccccc1,"[-0.478147, 0.605002, -0.565858, -0.247883, 0.158626, -0.274706, 0.27088, -0.251675, -0.061555, -0.146958, -0.075638, -0.220785, 0.153475, -0.278386, 0.270921, -0.251649, -0.063212, -0.146183, -0.072392, -0.220711, 0.150886, 0.155698, 0.152592, 0.07018, 0.087064, 0.122087, 0.102115, 0.10297, 0.105143, 0.129541, 0.081989, 0.072978, 0.120281, 0.102905, 0.104142, 0.105171, 0.131092]"
O=C1O[C@@](c2ccccc2)(COc2ccccc2)CC1=C,"[-0.515035, 0.566266, -0.314021, 0.248231, 0.015843, -0.136803, -0.088441, -0.108987, -0.09422, -0.135595, -0.024466, -0.23003, 0.2619, -0.242457, -0.06624, -0.142305, -0.077192, -0.217374, -0.254885, 0.013379, -0.27618, 0.110321, 0.103207, 0.10419, 0.106202, 0.105409, 0.08632, 0.086433, 0.120836, 0.106596, 0.10418, 0.10611, 0.127663, 0.125604, 0.122666, 0.147977, 0.154897]"
CC(C)OC(=O)C(C(C)C)n1nnc(-c2ccccc2)n1,"[-0.410266, 0.305567, -0.399274, -0.305079, 0.569145, -0.512825, -0.096256, 0.097115, -0.368596, -0.369348, 0.247983, -0.095679, -0.284046, 0.252088, 0.021565, -0.109931, -0.093306, -0.08975, -0.094685, -0.112301, -0.346144, 0.123319, 0.127413, 0.122578, 0.046804, 0.119542, 0.121905, 0.121271, 0.129497, 0.067713, 0.110207, 0.113034, 0.117812, 0.117858, 0.105294, 0.10529, 0.112102, 0.108289, 0.1058, 0.108578, 0.109716]"
S1C(C(=O)NCc2ccc(OC)cc2)CSCC1,"[-0.123696, -0.105214, 0.544515, -0.565772, -0.413562, -0.014393, 0.037004, -0.115197, -0.24381, 0.260642, -0.214729, -0.133777, -0.209471, -0.119676, -0.157765, -0.143724, -0.137373, -0.135235, 0.09549, 0.30581, 0.080004, 0.056747, 0.113402, 0.120823, 0.096656, 0.110531, 0.096574, 0.127938, 0.110945, 0.106774, 0.127022, 0.120948, 0.100472, 0.098882, 0.122215]"
s1c2c([n+](CC(=O)c3ccccc3)c1C)cccc2,"[0.155405, -0.022432, 0.121238, 0.019528, -0.165447, 0.422997, -0.432696, -0.056123, -0.07184, -0.089896, -0.050539, -0.08627, -0.098822, 0.244441, -0.421499, -0.156843, -0.055823, -0.069272, -0.097621, 0.147279, 0.129135, 0.114611, 0.119988, 0.115262, 0.11476, 0.109038, 0.182793, 0.175086, 0.171237, 0.138415, 0.12762, 0.128851, 0.137441]"
Ic1ccc2c(n1)OCCO2,"[-0.117557, 0.200325, -0.180035, -0.119994, 0.106246, 0.300928, -0.39313, -0.242289, 0.014268, 0.009208, -0.229388, 0.135662, 0.142918, 0.085034, 0.103125, 0.083163, 0.101517]"
CC(C)(C)OC(=O)N1CCC(Oc2nc3ccccc3nc2N)C1,"[-0.423051, 0.453338, -0.435931, -0.435672, -0.360856, 0.666196, -0.598535, -0.230294, -0.010817, -0.217265, 0.200005, -0.263588, 0.301705, -0.422602, 0.151663, -0.166823, -0.10812, -0.099056, -0.171995, 0.163559, -0.458042, 0.339372, -0.632151, -0.073094, 0.121724, 0.119858, 0.12163, 0.121524, 0.125276, 0.129056, 0.121034, 0.127118, 0.123232, 0.087306, 0.062557, 0.101998, 0.106848, 0.059818, 0.119083, 0.105163, 0.105851, 0.119008, 0.33128, 0.343931, 0.08749, 0.091268]"
Cc1ccc(-n2nc(CO)c(=O)cc2C)cc1Cl,"[-0.371897, 0.108556, -0.121056, -0.160164, 0.139088, 0.070026, -0.250623, 0.074772, 0.074175, -0.554804, 0.372357, -0.531421, -0.341724, 0.25528, -0.404373, -0.218434, 0.109287, -0.110121, 0.125051, 0.124133, 0.12744, 0.120276, 0.129936, 0.055755, 0.083999, 0.359836, 0.156053, 0.141864, 0.140235, 0.147072, 0.149422]"
O=c1c(Cc2ccccc2)c(O)oc2cccc(O)c12,"[-0.48553, 0.420761, -0.261895, -0.150027, 0.111904, -0.161954, -0.101706, -0.112243, -0.099383, -0.15457, 0.460187, -0.476255, -0.245862, 0.276315, -0.258097, -0.019691, -0.287743, 0.353664, -0.459432, -0.25731, 0.093007, 0.100931, 0.10366, 0.099655, 0.097876, 0.102544, 0.113244, 0.423898, 0.136463, 0.109938, 0.130772, 0.396879]"
CN(C)c1nc(Cc2ccccc2)cc2c1CCNCC2,"[-0.216932, -0.156617, -0.209639, 0.278514, -0.43546, 0.273623, -0.238119, 0.120158, -0.148385, -0.092592, -0.119287, -0.093372, -0.16633, -0.280184, 0.114799, -0.079016, -0.168531, 0.035341, -0.460131, 0.014606, -0.194327, 0.103633, 0.077473, 0.096684, 0.084886, 0.101178, 0.09826, 0.100974, 0.105311, 0.10618, 0.099891, 0.102582, 0.100091, 0.105755, 0.117558, 0.086866, 0.08207, 0.057295, 0.040449, 0.239735, 0.06195, 0.068277, 0.091424, 0.093358]"
CN1CCN(Cc2ccccc2C2(N)CCCCCC2)CC1,"[-0.226716, -0.182185, -0.053403, -0.046159, -0.205252, -0.08156, 0.045068, -0.131304, -0.110866, -0.106043, -0.147964, -0.031185, 0.280103, -0.695523, -0.185569, -0.120179, -0.112121, -0.130185, -0.096704, -0.193156, -0.05517, -0.047467, 0.098262, 0.092743, 0.075906, 0.06154, 0.081278, 0.055511, 0.054204, 0.074752, 0.046926, 0.097499, 0.101557, 0.0978, 0.088124, 0.283099, 0.287912, 0.092154, 0.059019, 0.061714, 0.060283, 0.059559, 0.056679, 0.056834, 0.056078, 0.058541, 0.062661, 0.077981, 0.07754, 0.082858, 0.06135, 0.05701, 0.056166]"
Cc1nc(C2CC2)ncc1-c1nsc(Nc2ccccc2)n1,"[-0.406319, 0.352108, -0.443776, 0.414279, -0.106913, -0.210888, -0.211527, -0.432079, 0.14281, -0.150328, 0.381009, -0.420198, 0.087299, 0.333007, -0.366961, 0.218767, -0.188211, -0.074514, -0.109866, -0.077509, -0.186122, -0.509884, 0.128513, 0.13608, 0.137012, 0.104753, 0.117027, 0.11351, 0.115252, 0.116943, 0.092439, 0.326351, 0.121145, 0.111997, 0.109023, 0.109377, 0.126392]"
CCCCS(=O)(=O)N1CC(C(C)C)NCC1(C)C,"[-0.328412, -0.070959, -0.104489, -0.310526, 1.1624, -0.588791, -0.58512, -0.367789, -0.068858, 0.102294, 0.078467, -0.361932, -0.360617, -0.446347, -0.055245, 0.318048, -0.426714, -0.417189, 0.102751, 0.098289, 0.101699, 0.071779, 0.067071, 0.081425, 0.081584, 0.135671, 0.13027, 0.087232, 0.074297, 0.028343, 0.049533, 0.105552, 0.106408, 0.107317, 0.100949, 0.103057, 0.107239, 0.241832, 0.048504, 0.085263, 0.110863, 0.12119, 0.129022, 0.121589, 0.108816, 0.124239]"
NCc1cncn1CCc1ccc(Br)cc1,"[-0.679589, 0.026538, 0.055149, -0.09659, -0.420965, 0.077651, -0.029457, -0.026697, -0.200276, 0.100809, -0.125512, -0.137503, 0.111256, -0.146986, -0.136544, -0.137648, 0.280334, 0.27517, 0.044827, 0.081583, 0.120781, 0.109047, 0.084992, 0.093066, 0.099803, 0.094897, 0.114578, 0.126831, 0.123751, 0.116703]"
Cn1cc(S(=O)(=O)NCCN)c2ccccc12,"[-0.227175, 0.046347, -0.019225, -0.272985, 1.188208, -0.607708, -0.58995, -0.559521, 0.023867, 0.051617, -0.684802, 0.020337, -0.120417, -0.114077, -0.094457, -0.184176, 0.096319, 0.13387, 0.118107, 0.118242, 0.144416, 0.320666, 0.072911, 0.076647, 0.037533, 0.055477, 0.279672, 0.244694, 0.111839, 0.10736, 0.105666, 0.120698]"
N#CC1(N2CCOCC2)CCCCc2ccccc21,"[-0.4455, 0.249272, 0.159071, -0.21977, -0.082696, 0.048576, -0.298767, 0.047306, -0.083225, -0.191725, -0.117975, -0.122385, -0.172164, 0.099027, -0.159027, -0.092366, -0.099605, -0.133243, -0.021695, 0.083022, 0.063983, 0.07528, 0.051807, 0.050637, 0.078239, 0.088119, 0.064949, 0.093161, 0.100799, 0.079205, 0.072264, 0.07263, 0.071246, 0.075129, 0.086913, 0.109393, 0.105756, 0.106968, 0.107388]"
N#Cc1cnc2ccccc2c1-n1cc(Cl)cn1,"[-0.420036, 0.283897, -0.05798, 0.103075, -0.347959, 0.220411, -0.154352, -0.059088, -0.075888, -0.111824, -0.035537, 0.133253, 0.130299, -0.136623, 0.043304, -0.079589, -0.046819, -0.266208, 0.109182, 0.128145, 0.113413, 0.115446, 0.107441, 0.156845, 0.147192]"
Cc1ccccc1NS(=O)(=O)c1c(N)ncn1C,"[-0.370154, 0.063224, -0.154503, -0.121944, -0.098172, -0.194271, 0.190918, -0.546033, 1.167582, -0.547738, -0.576671, -0.31551, 0.408715, -0.660236, -0.495249, 0.127263, 0.061053, -0.229998, 0.118075, 0.119236, 0.128285, 0.106351, 0.100279, 0.10546, 0.120235, 0.302554, 0.341223, 0.344603, 0.129591, 0.128013, 0.129869, 0.117953]"
CN(NC(=O)/C=C/C(=O)O)c1ncc(C(F)(F)F)cc1Cl,"[-0.249914, -0.019338, -0.332866, 0.539049, -0.531574, -0.13405, -0.21167, 0.673431, -0.534849, -0.542359, 0.251812, -0.350183, 0.115298, -0.175834, 0.772283, -0.256007, -0.251849, -0.242501, -0.080913, 0.047775, -0.064476, 0.111282, 0.125898, 0.107963, 0.27918, 0.137701, 0.143641, 0.423496, 0.105779, 0.143793]"
CC(C)S(=O)(=O)c1cscc1NC(=O)c1ccccc1Cl,"[-0.353569, -0.031296, -0.347847, 1.0586, -0.583721, -0.570188, -0.210223, -0.159399, 0.189191, -0.316364, 0.23962, -0.419163, 0.552149, -0.535534, -0.095189, -0.090144, -0.091623, -0.066645, -0.15591, 0.125573, -0.098013, 0.129365, 0.10927, 0.122215, 0.104961, 0.12224, 0.120535, 0.130234, 0.16758, 0.15017, 0.314303, 0.127187, 0.110349, 0.115543, 0.135747]"
NCC(O)c1cc(O)c2c(c1)SCC(C(=O)O)N2,"[-0.673229, -0.019377, 0.210842, -0.557701, 0.055715, -0.301096, 0.23956, -0.48482, 0.068459, -0.012603, -0.232403, -0.085988, -0.181179, 0.029219, 0.650786, -0.54281, -0.526064, -0.39447, 0.29457, 0.283029, 0.077272, 0.051995, 0.032063, 0.349378, 0.125809, 0.40377, 0.112984, 0.130135, 0.114813, 0.086101, 0.42752, 0.267723]"
Cc1cc2n(C3CCCC3)c3cc(N)ccc3n2n1,"[-0.383053, 0.260092, -0.430967, 0.196174, -0.153774, 0.162731, -0.180808, -0.119778, -0.11634, -0.18244, 0.119478, -0.329054, 0.309324, -0.678795, -0.254821, -0.135156, 0.028468, 0.090093, -0.415175, 0.12562, 0.122796, 0.126502, 0.153627, 0.059288, 0.085054, 0.082013, 0.0714, 0.06606, 0.065974, 0.068532, 0.084659, 0.078176, 0.129217, 0.328157, 0.319526, 0.120494, 0.126706]"
O=c1[nH]c(C(O)c2ccccc2)nc2c1CCNCC2,"[-0.568274, 0.529447, -0.384896, 0.352649, 0.120191, -0.526356, 0.03253, -0.14454, -0.087101, -0.103507, -0.092853, -0.126435, -0.499529, 0.261361, -0.161438, -0.161279, 0.018113, -0.458385, 0.03315, -0.209494, 0.311478, 0.068392, 0.38242, 0.111556, 0.106838, 0.106298, 0.107215, 0.113592, 0.09244, 0.089679, 0.070703, 0.055354, 0.241883, 0.042627, 0.062399, 0.108198, 0.105575]"
CC(=O)[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2,"[-0.466945, 0.512698, -0.48364, -0.058263, -0.012493, -0.424469, 0.028057, -0.191184, 0.08795, 0.069715, -0.134437, -0.137632, 0.084134, -0.113701, 0.096117, -0.104969, -0.180792, -0.313978, 0.141776, 0.141831, 0.152307, 0.075427, 0.077878, 0.236446, 0.049074, 0.060095, 0.086357, 0.092683, 0.118761, 0.129136, 0.133935, 0.126801, 0.121327]"
Cc1ccc2c(c1)CN1c3ccc(C)cc3CN2C1N(C)C,"[-0.373981, 0.147888, -0.161472, -0.164741, 0.11756, -0.003553, -0.201703, -0.05482, -0.28796, 0.135737, -0.174288, -0.16508, 0.150497, -0.371804, -0.205429, -0.000627, -0.047755, -0.291866, 0.263312, -0.183273, -0.210373, -0.225674, 0.115769, 0.115987, 0.114808, 0.105027, 0.115446, 0.111405, 0.077814, 0.091244, 0.116454, 0.106831, 0.114637, 0.114328, 0.113989, 0.112879, 0.091713, 0.075487, 0.055327, 0.101853, 0.094614, 0.079649, 0.080159, 0.102979, 0.101004]"
O=C(O)C[C@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1O,"[-0.589818, 0.713917, -0.563641, -0.306877, -0.018672, -0.224574, 0.326812, -0.470591, -0.424842, 0.381634, -0.503931, -0.425223, 0.264158, -0.250451, 0.093488, 0.002948, -0.123212, -0.222616, 0.327321, -0.51399, -0.261382, -0.084604, 0.159549, -0.536055, 0.425691, 0.117843, 0.124348, 0.081829, 0.412851, 0.151803, 0.409427, 0.148935, 0.061865, 0.109534, 0.130221, 0.406519, 0.127467, 0.101406, 0.07249, 0.368427]"
[O-][N+](=O)c1c(=O)[nH]c(=O)n2c1NC(C(O)C(O)C(O)CO)C2O,"[-0.391299, 0.626073, -0.44825, -0.296356, 0.561256, -0.512318, -0.502584, 0.676201, -0.573595, -0.304672, 0.384929, -0.350392, 0.0343, 0.160647, -0.540325, 0.127959, -0.543814, 0.144555, -0.565507, 0.056229, -0.545809, 0.326463, -0.553306, 0.363704, 0.325981, 0.088445, 0.047201, 0.373999, 0.041585, 0.382153, 0.054561, 0.381415, 0.058847, 0.06949, 0.377153, 0.058913, 0.406167]"
[O-][N+](=O)c1c(-n2c(C)ncc2)nc(N[C@@H]2[C@H](C)COC2)nc1C,"[-0.398332, 0.596268, -0.395435, -0.217551, 0.370738, -0.101941, 0.368792, -0.42912, -0.443665, -0.033047, -0.107483, -0.504055, 0.552725, -0.380631, 0.097567, -0.001975, -0.359799, 0.03275, -0.302243, -0.0006, -0.483495, 0.375748, -0.415277, 0.147053, 0.135967, 0.155333, 0.123718, 0.134009, 0.31272, 0.076335, 0.067799, 0.115721, 0.111813, 0.106973, 0.059612, 0.055518, 0.062148, 0.080792, 0.147971, 0.136365, 0.150214]"
CCCN1CCC(N2CC3CN(C(=O)c4ccncc4)CC23)CC1,"[-0.330679, -0.096491, -0.026846, -0.229501, -0.014332, -0.196146, 0.124775, -0.274571, -0.070381, -0.052062, -0.044323, -0.169852, 0.469218, -0.546088, 0.02163, -0.166685, 0.100955, -0.350165, 0.103076, -0.171903, -0.061226, 0.07722, -0.223719, -0.022499, 0.09849, 0.095521, 0.098126, 0.067318, 0.066204, 0.042487, 0.062196, 0.048337, 0.049351, 0.087283, 0.086584, 0.042203, 0.076151, 0.069668, 0.080571, 0.066105, 0.075258, 0.127472, 0.088043, 0.089767, 0.129297, 0.089197, 0.069874, 0.060449, 0.077396, 0.086422, 0.070361, 0.050465]"
CCSCC[C@H](N)[C@H](O)C(=O)Nc1ccccc1,"[-0.329656, -0.088667, -0.171501, -0.139634, -0.165912, 0.151226, -0.713858, 0.075993, -0.515139, 0.512667, -0.565039, -0.42857, 0.217916, -0.180634, -0.078244, -0.115153, -0.083506, -0.187302, 0.105012, 0.112227, 0.099084, 0.093651, 0.095014, 0.106235, 0.099018, 0.084149, 0.082506, 0.020206, 0.285538, 0.284832, 0.070606, 0.369718, 0.32668, 0.123265, 0.108697, 0.106704, 0.107656, 0.124216]"
Cc1noc(C)c1S(=O)(=O)N1CCc2cc3cccc(C)c3nc21,"[-0.404478, 0.30023, -0.292712, -0.063638, 0.375902, -0.436547, -0.388, 1.204409, -0.568952, -0.575354, -0.325392, 0.011077, -0.161915, 0.007574, -0.145868, 0.012172, -0.158299, -0.118701, -0.167511, 0.086222, -0.367132, 0.139183, -0.442657, 0.319164, 0.154582, 0.150154, 0.151928, 0.164813, 0.168352, 0.168839, 0.07785, 0.079485, 0.11229, 0.112895, 0.131841, 0.114267, 0.109399, 0.112256, 0.118507, 0.118495, 0.115273]"
O=C1[C@@]2(OC)[C@](CO)([C@H]2/C(=C/CC=C(C)C)C)CC1,"[-0.463528, 0.443019, 0.095148, -0.249832, -0.130604, 0.014917, 0.080856, -0.544199, -0.183128, 0.125864, -0.171215, -0.095499, -0.210407, 0.17555, -0.381046, -0.372282, -0.372686, -0.160077, -0.261253, 0.093061, 0.100533, 0.086112, 0.045859, 0.077452, 0.364694, 0.120059, 0.096774, 0.079722, 0.078408, 0.086742, 0.110757, 0.111495, 0.111642, 0.115867, 0.115222, 0.112007, 0.112655, 0.117789, 0.11585, 0.073596, 0.09179, 0.127053, 0.115266]"
CCC1Oc2cc(N)ccc2N=C1N1CCCC(C)C1,"[-0.317531, -0.145164, 0.119636, -0.250328, 0.197584, -0.351919, 0.308388, -0.680883, -0.269609, -0.137011, 0.074467, -0.462705, 0.263257, -0.157257, -0.022679, -0.150724, -0.158273, 0.057709, -0.363302, -0.06642, 0.098575, 0.103139, 0.104504, 0.092607, 0.083254, 0.065833, 0.140392, 0.322212, 0.322862, 0.115616, 0.112806, 0.078561, 0.061526, 0.080202, 0.077352, 0.073772, 0.073065, 0.053035, 0.102759, 0.106621, 0.104226, 0.074146, 0.0657]"
O(c1c(O)ccc(/C=C/[C@@H](c2cc(OC)c(O)cc2)[C@H](O)CO)c1)C,"[-0.216904, 0.128795, 0.211129, -0.485363, -0.21047, -0.151751, 0.102422, -0.162169, -0.106339, -0.0673, 0.086247, -0.27106, 0.148984, -0.200822, -0.122698, 0.191572, -0.494931, -0.238726, -0.148694, 0.193017, -0.543192, 0.035498, -0.555593, -0.272909, -0.12297, 0.391454, 0.128749, 0.104366, 0.105441, 0.099191, 0.07583, 0.124767, 0.094887, 0.090322, 0.09542, 0.401908, 0.123806, 0.111151, 0.03576, 0.375969, 0.056149, 0.056687, 0.378144, 0.119882, 0.097534, 0.108493, 0.09832]"
Cc1ccc2c(c1C)-n1cccc1C1(CCNCC1)N2,"[-0.366247, 0.066132, -0.169882, -0.226282, 0.164149, 0.008607, 0.034171, -0.358238, -0.000536, -0.101375, -0.216205, -0.259569, 0.053772, 0.230488, -0.219453, 0.039427, -0.471724, 0.025119, -0.242756, -0.459545, 0.119581, 0.114178, 0.111855, 0.11055, 0.129293, 0.123051, 0.116517, 0.123339, 0.11799, 0.130239, 0.136432, 0.093663, 0.098582, 0.053641, 0.049903, 0.24908, 0.052122, 0.071239, 0.089472, 0.093998, 0.285226]"
C=CCN1C(=O)[C@H](c2ccccc2)Oc2c(OC)cc(CO)cc21,"[-0.337485, -0.041542, -0.019088, -0.158666, 0.456785, -0.505077, 0.057776, 0.050421, -0.135808, -0.098666, -0.105533, -0.097607, -0.13583, -0.218217, 0.043639, 0.186088, -0.190002, -0.12963, -0.305986, 0.077609, 0.089519, -0.544666, -0.269247, 0.097467, 0.13633, 0.140414, 0.102129, 0.095422, 0.105871, 0.086475, 0.11022, 0.104401, 0.101955, 0.105443, 0.109156, 0.098559, 0.100009, 0.11011, 0.115427, 0.05341, 0.074715, 0.375792, 0.107909]"
N#Cc1cc2ccccc2nc1C(=O)Nc1ccccc1F,"[-0.426817, 0.283926, -0.001874, -0.077098, 0.03295, -0.123668, -0.08284, -0.063689, -0.15779, 0.213157, -0.353775, 0.112107, 0.489373, -0.497671, -0.391625, 0.118586, -0.165472, -0.113386, -0.076601, -0.219181, 0.220036, -0.130263, 0.135828, 0.120329, 0.113864, 0.11668, 0.125343, 0.305051, 0.127898, 0.110588, 0.111411, 0.144622]"
CC(C)(C)OC(=O)NC(C(=O)O)C(O)C1CCCCC1,"[-0.435661, 0.457652, -0.423085, -0.436159, -0.361078, 0.7338, -0.616113, -0.494311, -0.03953, 0.654827, -0.564623, -0.525115, 0.196739, -0.551755, -0.055525, -0.152544, -0.119555, -0.121747, -0.114175, -0.15578, 0.125156, 0.121392, 0.129477, 0.12443, 0.124365, 0.116322, 0.128717, 0.125654, 0.123328, 0.32332, 0.098714, 0.429478, 0.059609, 0.368167, 0.057519, 0.06719, 0.070456, 0.065922, 0.067235, 0.06429, 0.060639, 0.065135, 0.065771, 0.073155, 0.0683]"
CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccc2ccccc12,"[-0.373246, 0.120036, -0.283242, 0.589069, -0.534502, -0.302867, 0.314244, -0.407753, -0.368688, 0.392101, -0.384398, -0.073762, -0.146074, -0.009642, 0.093575, -0.001975, -0.123012, -0.091777, -0.133963, 0.073613, -0.14252, -0.097265, -0.087753, -0.132014, 0.029224, 0.120911, 0.112546, 0.119735, 0.06884, 0.068171, 0.145244, 0.144136, 0.131036, 0.340305, 0.087001, 0.101984, 0.106571, 0.108406, 0.109934, 0.108104, 0.107979, 0.10169]"
C=CC(=O)NC1=CC=C2N=CN=C(Nc3cccc(C)c3)[C@H]12,"[-0.231066, -0.179122, 0.577197, -0.566894, -0.426674, 0.178793, -0.194019, -0.192068, 0.212238, -0.45655, 0.266274, -0.485637, 0.429901, -0.337459, 0.241221, -0.199579, -0.07255, -0.18328, 0.179295, -0.375932, -0.266268, -0.225467, 0.141187, 0.143341, 0.124652, 0.317235, 0.132289, 0.137184, 0.077102, 0.269908, 0.115404, 0.109214, 0.109653, 0.119454, 0.119722, 0.120237, 0.122596, 0.148467]"
CC(N)c1csc(N2CCCc3ccccc32)n1,"[-0.379012, 0.21479, -0.713129, 0.182546, -0.27993, -0.004667, 0.269064, -0.194816, -0.018918, -0.148596, -0.156583, 0.023626, -0.142775, -0.118647, -0.097709, -0.168034, 0.138022, -0.439939, 0.117953, 0.11097, 0.110076, 0.032146, 0.289946, 0.285645, 0.154488, 0.077004, 0.079933, 0.087604, 0.086113, 0.090042, 0.083841, 0.104011, 0.101149, 0.104668, 0.11912]"
O=C1c2c(nccc2)C(=O)C=C1NN1CCN(N)CC1,"[-0.419221, 0.384949, -0.095707, 0.128232, -0.327579, 0.112806, -0.134572, -0.032901, 0.405675, -0.462322, -0.355013, 0.13978, -0.254588, -0.054068, -0.084303, -0.070499, -0.087532, -0.550805, -0.077801, -0.077948, 0.096463, 0.123899, 0.122898, 0.136862, 0.216327, 0.087158, 0.085043, 0.087508, 0.072094, 0.278881, 0.278822, 0.079128, 0.087398, 0.087952, 0.072985]"
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cscn1,"[-0.126701, -0.243912, 0.569979, -0.549458, -0.260794, 0.312313, -0.411704, -0.340675, 0.312802, -0.4113, -0.262907, 0.568586, -0.548894, -0.24412, -0.125605, -0.011093, 0.190146, -0.258936, 0.064619, 0.005824, -0.340881, 0.099306, 0.103578, 0.101051, 0.121664, 0.140543, 0.140871, 0.302001, 0.121648, 0.14108, 0.140007, 0.102711, 0.101088, 0.099161, 0.087184, 0.173748, 0.137068]"
Fc1c(N)ncc(Cc2cc(OC)c(O)c(OC)c2)c1N,"[-0.127402, -0.00659, 0.3305, -0.676321, -0.469172, 0.053448, -0.084647, -0.168597, 0.128458, -0.297265, 0.170171, -0.197654, -0.122809, 0.07255, -0.466151, 0.152655, -0.215044, -0.122229, -0.318039, 0.179463, -0.618723, 0.341565, 0.330375, 0.07905, 0.088656, 0.084713, 0.129757, 0.096039, 0.097851, 0.091344, 0.390662, 0.108737, 0.100055, 0.098791, 0.120721, 0.327858, 0.317225]"
N#Cc1nn(-c2ccccc2)c(=O)n(Cc2ccc(Cl)cc2)c1=O,"[-0.39009, 0.272544, 0.011447, -0.12075, 0.000664, 0.141078, -0.151618, -0.077915, -0.094725, -0.076631, -0.159531, 0.551026, -0.499892, -0.206244, -0.049222, 0.062838, -0.116918, -0.157567, 0.157002, -0.140474, -0.158552, -0.120449, 0.461054, -0.466031, 0.131723, 0.114133, 0.111939, 0.114838, 0.127565, 0.109595, 0.110162, 0.121656, 0.133598, 0.132275, 0.121475]"
COC(C)(C)Cn1ccnc1-c1cccc(C(C)N(C)C)c1,"[-0.124337, -0.293991, 0.354112, -0.419541, -0.434044, -0.138735, 0.004737, -0.141586, -0.049571, -0.448616, 0.228054, 0.024412, -0.13886, -0.089348, -0.126931, 0.058945, 0.11451, -0.385816, -0.161665, -0.224976, -0.231556, -0.161726, 0.101274, 0.07639, 0.081884, 0.119204, 0.11715, 0.124153, 0.114868, 0.12796, 0.129885, 0.094238, 0.096288, 0.13128, 0.115052, 0.112977, 0.103056, 0.099753, 0.052295, 0.113493, 0.108497, 0.116374, 0.097172, 0.101113, 0.071519, 0.077011, 0.097473, 0.10003, 0.106139]"
S1(=O)(=O)c2c(ccc(C3=NC(C)CN3)c2)C(=O)c2c1cccc2,"[1.050084, -0.566853, -0.572121, -0.099782, -0.027336, -0.069983, -0.093058, 0.047855, 0.34608, -0.514203, 0.20502, -0.382787, -0.034404, -0.427856, -0.108171, 0.398693, -0.432032, -0.029093, -0.109602, -0.075738, -0.063674, -0.067411, -0.080481, 0.128734, 0.127294, 0.050346, 0.110459, 0.11274, 0.11516, 0.075481, 0.065915, 0.286815, 0.138528, 0.130567, 0.121272, 0.118211, 0.125331]"
S(=O)(=O)(C1c2c3c(ccc2)cccc3C1)CCc1ccncc1,"[1.081662, -0.58332, -0.572532, -0.162831, 0.052767, -0.026128, 0.078683, -0.149672, -0.09008, -0.144027, -0.160625, -0.088206, -0.167678, 0.085549, -0.187415, -0.303194, -0.153297, 0.15599, -0.203064, 0.100951, -0.356253, 0.099397, -0.20834, 0.124059, 0.112294, 0.10741, 0.120572, 0.109889, 0.101849, 0.11555, 0.111032, 0.103337, 0.147332, 0.135018, 0.104436, 0.089627, 0.12653, 0.084256, 0.084583, 0.123888]"
CC1N(C)C(=O)OC12CCN(CC1COc3ccccc3O1)CC2,"[-0.374707, 0.090862, -0.21948, -0.197618, 0.660026, -0.59849, -0.360022, 0.279397, -0.23562, -0.016291, -0.209439, -0.092012, 0.140348, -0.017188, -0.239622, 0.140946, -0.201022, -0.11631, -0.116648, -0.199805, 0.14235, -0.2594, -0.013731, -0.230052, 0.119804, 0.118123, 0.119538, 0.053271, 0.119598, 0.10653, 0.095445, 0.086572, 0.109556, 0.07461, 0.048947, 0.082352, 0.070701, 0.061923, 0.083312, 0.100064, 0.132798, 0.105084, 0.104151, 0.132865, 0.058311, 0.052294, 0.102797, 0.10488]"
Clc1c(CC2=NN(C=O)Cc3c2ccc(OC)c3)c(Cl)cnc1,"[-0.095142, 0.06664, 0.045566, -0.219964, 0.19407, -0.301888, 0.040622, 0.341666, -0.494545, -0.072654, 0.097792, -0.074925, -0.074246, -0.250612, 0.28481, -0.205149, -0.13573, -0.269798, 0.056043, -0.077015, 0.019853, -0.292868, 0.023711, 0.118231, 0.112409, 0.074077, 0.099596, 0.091565, 0.105913, 0.126369, 0.100065, 0.099275, 0.112566, 0.139744, 0.106255, 0.1077]"
O=C(O)c1nn(-c2ccccc2)c(=O)cc1SCc1ccccc1,"[-0.515296, 0.639253, -0.522922, 0.005351, -0.192658, 0.039985, 0.140154, -0.145202, -0.082026, -0.09575, -0.082268, -0.163079, 0.469557, -0.534285, -0.219149, 0.063539, -0.096936, -0.176927, 0.098783, -0.148688, -0.088066, -0.100662, -0.087172, -0.149458, 0.428298, 0.123997, 0.110944, 0.108071, 0.112131, 0.129359, 0.156941, 0.112387, 0.129846, 0.108646, 0.10432, 0.102886, 0.105171, 0.110924]"
CS(=O)(=O)c1cnc2c(-c3ccsc3)cnn2c1N,"[-0.531707, 1.167175, -0.607023, -0.58278, -0.380153, 0.14274, -0.375608, 0.244724, -0.126421, 0.086096, -0.163271, -0.19398, 0.097432, -0.246721, 0.00574, -0.309237, 0.020419, 0.433668, -0.615564, 0.189628, 0.181621, 0.180094, 0.102652, 0.125945, 0.157109, 0.149253, 0.130529, 0.35092, 0.366721]"
O=C(O)CC(c1ccc2c(c1)CCCS2)c1ccccn1,"[-0.562528, 0.708741, -0.568705, -0.337338, -0.053089, 0.0639, -0.153496, -0.140211, 0.008678, 0.068449, -0.196664, -0.161092, -0.115625, -0.125879, -0.145877, 0.237844, -0.186322, -0.032156, -0.162361, 0.095419, -0.409376, 0.431784, 0.127871, 0.154711, 0.081635, 0.112356, 0.118988, 0.116989, 0.091472, 0.09316, 0.082127, 0.090857, 0.099067, 0.113971, 0.119799, 0.120464, 0.12475, 0.087689]"
CCNC(C)(CN1CCCC(C)C1C)C(=O)OCC,"[-0.35202, 0.072817, -0.463894, 0.138526, -0.405021, -0.09742, -0.231793, -0.024619, -0.146761, -0.148832, 0.026842, -0.360091, 0.149393, -0.391547, 0.562856, -0.52741, -0.28619, 0.125487, -0.372837, 0.10341, 0.103554, 0.103002, 0.03836, 0.064886, 0.236373, 0.115701, 0.119716, 0.117014, 0.071761, 0.067745, 0.0403, 0.07152, 0.073905, 0.067669, 0.070307, 0.068968, 0.050889, 0.105056, 0.100223, 0.101447, 0.02772, 0.112473, 0.112416, 0.107764, 0.067056, 0.061811, 0.118039, 0.115399, 0.118027]"
CN(C(=O)c1ccccc1)C1(C)C2CCC(C2O)C1(C)C,"[-0.216618, -0.182404, 0.470965, -0.534442, -0.020437, -0.121164, -0.093507, -0.101166, -0.090348, -0.120666, 0.197294, -0.406857, -0.12582, -0.153828, -0.164483, -0.115014, 0.190849, -0.561679, 0.144675, -0.379863, -0.380015, 0.099105, 0.100241, 0.117558, 0.114189, 0.10689, 0.104562, 0.105668, 0.109306, 0.118529, 0.125327, 0.11356, 0.088036, 0.079543, 0.076935, 0.083927, 0.066353, 0.07618, 0.051122, 0.37631, 0.11355, 0.105122, 0.108493, 0.103984, 0.112997, 0.107044]"
O=C(O)CCc1c(-c2cccc3ccccc23)cn[nH]c1=O,"[-0.583646, 0.715967, -0.564902, -0.275839, -0.124866, -0.040166, 0.033198, 0.015792, -0.13323, -0.094564, -0.145064, 0.06946, -0.138905, -0.102943, -0.086763, -0.14123, 0.024277, -0.025832, -0.191577, -0.188022, 0.475832, -0.604339, 0.430039, 0.142022, 0.11183, 0.096917, 0.088158, 0.121796, 0.115905, 0.115692, 0.115773, 0.113456, 0.113961, 0.101519, 0.117594, 0.3227]"
N#Cc1cccc(N2CC3c4ccccc4OCC3(CO)C2)n1,"[-0.425539, 0.259889, 0.214023, -0.209033, -0.017247, -0.224053, 0.342931, -0.149828, -0.047896, -0.055205, -0.04519, -0.123281, -0.132604, -0.083769, -0.213587, 0.208062, -0.252346, 0.008788, 0.028769, 0.060499, -0.534043, -0.079239, -0.425474, 0.135678, 0.121501, 0.125959, 0.083383, 0.071292, 0.082982, 0.112833, 0.101787, 0.106445, 0.130254, 0.079529, 0.079187, 0.077402, 0.059916, 0.366148, 0.080879, 0.080197]"
O=C(NC1(C(F)(F)F)N=C2Nc3ccccc3N2C1=O)C1CC1,"[-0.524929, 0.56153, -0.459792, 0.126582, 0.718545, -0.244099, -0.236577, -0.221066, -0.588815, 0.491949, -0.357197, 0.150442, -0.189186, -0.094923, -0.104204, -0.156136, 0.12292, -0.224033, 0.467294, -0.431126, -0.152199, -0.206247, -0.208596, 0.323683, 0.357327, 0.134929, 0.112064, 0.110584, 0.133972, 0.11297, 0.121424, 0.115409, 0.115812, 0.121689]"
O=C(O)C(=O)Nc1nc(-c2cc(Cl)no2)cs1,"[-0.481033, 0.564786, -0.524978, 0.429442, -0.449187, -0.369537, 0.316405, -0.415985, 0.14969, 0.205197, -0.313485, 0.238866, -0.046945, -0.273305, -0.043665, -0.249288, 0.113625, 0.448978, 0.339083, 0.182558, 0.178779]"
O=P(O)(O)C(O)(C1CCc2ccncc21)P(=O)(O)O,"[-0.790595, 1.280281, -0.681029, -0.644409, -0.179584, -0.454916, -0.016938, -0.138797, -0.171191, 0.125371, -0.208477, 0.089328, -0.395263, 0.057246, -0.036232, 1.286007, -0.785352, -0.667941, -0.677288, 0.468401, 0.459489, 0.39364, 0.086638, 0.082256, 0.089461, 0.096163, 0.09649, 0.132048, 0.087312, 0.086612, 0.459042, 0.472229]"
Nc1c(CN2CCCCCC2)c(=O)oc2ccccc12,"[-0.602624, 0.295382, -0.267337, -0.027591, -0.186861, -0.031488, -0.142427, -0.111291, -0.121338, -0.145882, -0.025042, 0.560471, -0.546063, -0.275824, 0.26642, -0.202944, -0.063564, -0.127589, -0.103477, -0.119689, 0.328971, 0.332053, 0.083428, 0.045131, 0.034461, 0.060837, 0.062516, 0.075178, 0.058784, 0.074636, 0.060167, 0.060862, 0.059918, 0.073275, 0.049349, 0.05122, 0.138585, 0.111278, 0.110036, 0.108074]"
Clc1[nH]c(CCCC)nc1C1=NOC(C(=O)OC)C1,"[-0.068442, 0.159095, -0.349819, 0.361989, -0.225697, -0.114568, -0.07414, -0.329859, -0.460043, 0.021878, 0.178265, -0.235458, -0.151326, 0.060988, 0.561318, -0.52535, -0.237478, -0.127949, -0.235662, 0.337849, 0.103254, 0.112089, 0.070082, 0.077459, 0.063065, 0.067409, 0.098205, 0.100272, 0.097922, 0.091849, 0.104892, 0.10735, 0.114493, 0.120517, 0.125553]"
O=C(c1ncc(N2CC=CC2)cc1)/C=C/c1c(C#N)cccc1,"[-0.482423, 0.402114, 0.075266, -0.304564, -0.020675, 0.158921, -0.128659, -0.023614, -0.130318, -0.137725, -0.018367, -0.166708, -0.104167, -0.202657, -0.059757, 0.083291, 0.003006, 0.278772, -0.440789, -0.104167, -0.091189, -0.0649, -0.126553, 0.088544, 0.080329, 0.078993, 0.125044, 0.129255, 0.079433, 0.078872, 0.118402, 0.123233, 0.109224, 0.115373, 0.127254, 0.114928, 0.114418, 0.122563]"
CC(=O)c1nc(Nc2nc3ccccc3s2)ncc1C,"[-0.46766, 0.498661, -0.44557, 0.109899, -0.437808, 0.505442, -0.380586, 0.344856, -0.476491, 0.197918, -0.168735, -0.10081, -0.111971, -0.126139, -0.038585, -0.039541, -0.36126, 0.094932, 0.055858, -0.368742, 0.151123, 0.144122, 0.151056, 0.345966, 0.122095, 0.103653, 0.10344, 0.11515, 0.106506, 0.12898, 0.129826, 0.114416]"
Cc1nc(-c2ccc3c(c2)c(C#N)c(C)n3C(C)C)sc1C(=O)O,"[-0.392643, 0.323833, -0.397125, 0.167803, 0.018298, -0.122146, -0.172866, 0.115691, -0.001058, -0.119832, -0.170791, 0.306742, -0.480361, 0.226279, -0.394347, -0.097766, 0.225698, -0.397126, -0.391377, 0.056194, -0.263112, 0.6664, -0.558382, -0.552959, 0.137997, 0.135169, 0.138005, 0.11294, 0.121993, 0.119422, 0.133781, 0.148153, 0.142335, 0.059893, 0.117492, 0.127343, 0.122365, 0.116127, 0.125093, 0.123309, 0.423537]"
O=C(O)C1C(c2ccccc2)c2ccccc2C(O)C1CO,"[-0.585121, 0.671566, -0.536719, -0.171638, -0.06259, 0.076285, -0.150854, -0.092871, -0.115616, -0.098181, -0.145576, 0.038501, -0.148252, -0.10902, -0.107172, -0.143734, -0.020176, 0.201341, -0.543012, -0.096003, 0.10727, -0.587738, 0.443771, 0.119856, 0.086511, 0.100496, 0.10928, 0.108745, 0.11014, 0.10645, 0.114752, 0.110082, 0.109095, 0.107116, 0.043084, 0.396641, 0.075262, 0.067035, 0.044804, 0.366189]"
S1/C(=C(/C#N)C(=O)NCc2occc2)N(CCOC)C(=O)C1,"[0.034903, 0.170483, -0.26866, 0.294279, -0.460299, 0.504289, -0.462401, -0.387045, -0.035046, 0.1813, -0.154259, 0.018796, -0.200872, -0.253458, -0.12677, -0.066955, 0.030665, -0.247518, -0.130513, 0.567298, -0.492868, -0.369848, 0.300427, 0.094342, 0.118741, 0.115752, 0.141672, 0.150704, 0.108506, 0.095136, 0.077717, 0.058406, 0.085632, 0.099337, 0.080697, 0.163464, 0.163965]"
OCSc1nnc(-c2cccc(Br)c2)o1,"[-0.498977, 0.104734, -0.095389, 0.306007, -0.301388, -0.271536, 0.326095, 0.013106, -0.102198, -0.064266, -0.129405, 0.121717, -0.123704, -0.158253, -0.200728, 0.370107, 0.087613, 0.115008, 0.119599, 0.1187, 0.128312, 0.134847]"
COC(=O)C(CO)NCc1csc2ccccc12,"[-0.121317, -0.255946, 0.552738, -0.518919, -0.041029, 0.075747, -0.533978, -0.427022, -0.022372, 0.009309, -0.215, 0.022686, 0.016758, -0.137737, -0.093177, -0.107246, -0.121837, 0.013645, 0.110602, 0.09987, 0.102516, 0.094087, 0.05641, 0.078138, 0.352873, 0.244938, 0.084627, 0.084231, 0.155387, 0.118334, 0.104571, 0.106844, 0.111268]"
CC(NC(=O)C(C)C1Sc2ccccc2NC1=O)c1cccs1,"[-0.390968, 0.203067, -0.455103, 0.540158, -0.550704, -0.056895, -0.347511, -0.127209, -0.051247, -0.040171, -0.117668, -0.115049, -0.087566, -0.194766, 0.190139, -0.414907, 0.548582, -0.544557, -0.022734, -0.17519, -0.117106, -0.20123, 0.044881, 0.116216, 0.119357, 0.127229, 0.079237, 0.296456, 0.089371, 0.114074, 0.114934, 0.11843, 0.117171, 0.116747, 0.107447, 0.104234, 0.125154, 0.330876, 0.131458, 0.124617, 0.150746]"
CC(=O)Oc1c(-c2cc(C)n(C(C)=O)n2)c(=O)n(C)c2ccccc12,"[-0.508359, 0.703719, -0.534795, -0.303164, 0.261284, -0.212058, 0.217524, -0.328925, 0.215168, -0.394158, -0.031374, 0.597089, -0.484775, -0.478157, -0.290233, 0.472703, -0.536586, -0.086008, -0.22001, 0.16978, -0.198253, -0.060232, -0.122407, -0.088987, -0.094703, 0.168836, 0.155362, 0.157612, 0.158901, 0.145114, 0.130497, 0.129653, 0.161254, 0.155257, 0.161246, 0.113994, 0.112986, 0.130678, 0.116428, 0.111244, 0.110763, 0.116092]"
O=C1C=C(O)N=C2N=C(Nc3cccc(Cl)c3)SC12,"[-0.503881, 0.497478, -0.522922, 0.521519, -0.477878, -0.496061, 0.45309, -0.507197, 0.375726, -0.340277, 0.234934, -0.189233, -0.049794, -0.160249, 0.174518, -0.12053, -0.244013, -0.042128, -0.212117, 0.163618, 0.424518, 0.335452, 0.132742, 0.118963, 0.132108, 0.141045, 0.160567]"
OCCc1noc2cccc(OCc3ccc(F)cc3)c12,"[-0.55534, 0.131183, -0.207402, 0.212688, -0.268326, -0.09085, 0.225082, -0.23382, -0.036938, -0.279706, 0.268213, -0.216322, 0.028012, 0.042312, -0.098377, -0.226817, 0.298489, -0.167241, -0.231806, -0.117577, -0.206176, 0.372645, 0.042291, 0.046304, 0.115729, 0.110936, 0.136856, 0.112387, 0.124756, 0.077858, 0.078, 0.112193, 0.143242, 0.142115, 0.115408]"
O=c1cc(COCc2ccccc2)occ1OCc1ccccc1,"[-0.502274, 0.400183, -0.367582, 0.274282, -0.024928, -0.262341, 0.015152, 0.056252, -0.155447, -0.091386, -0.109895, -0.092652, -0.140782, -0.133361, -0.050562, 0.053042, -0.18803, 0.021884, 0.070984, -0.156491, -0.092312, -0.107898, -0.091841, -0.138767, 0.162365, 0.081743, 0.088086, 0.086484, 0.066377, 0.107893, 0.103344, 0.103215, 0.105905, 0.106667, 0.117694, 0.076128, 0.074576, 0.108123, 0.101246, 0.10358, 0.106281, 0.115065]"
NCCC(O)c1nnc(C2Cc3ccccc3CN2)o1,"[-0.686622, 0.080729, -0.225307, 0.17558, -0.549449, 0.302821, -0.307276, -0.306436, 0.323908, 0.074967, -0.225587, 0.069367, -0.153317, -0.107291, -0.105653, -0.152359, 0.019311, -0.020575, -0.447911, -0.216229, 0.286831, 0.284288, 0.032541, 0.063925, 0.094574, 0.101388, 0.077275, 0.38136, 0.094201, 0.100831, 0.104807, 0.109497, 0.101584, 0.103628, 0.106545, 0.088582, 0.073927, 0.251547]"
COc1ccc(F)c(-c2cc(N)[nH]n2)c1Br,"[-0.128376, -0.203173, 0.200632, -0.195739, -0.201345, 0.240013, -0.151292, -0.08306, 0.181716, -0.431054, 0.384097, -0.678981, -0.203268, -0.344379, -0.011142, -0.090877, 0.112218, 0.098443, 0.099162, 0.128112, 0.140501, 0.162084, 0.331323, 0.327852, 0.316533]"
C(=Cc1ccccn1)c1ccc(-n2ccnc2[C@H]2CCCCO2)cc1,"[-0.118538, -0.165537, 0.253422, -0.186237, -0.038389, -0.157686, 0.096545, -0.383625, 0.100681, -0.128924, -0.14397, 0.166258, -0.054056, -0.128589, -0.046642, -0.453536, 0.225572, 0.147731, -0.191256, -0.110542, -0.164645, 0.076757, -0.30101, -0.160647, -0.126764, 0.108559, 0.118715, 0.119639, 0.113337, 0.117727, 0.084375, 0.113974, 0.130443, 0.130295, 0.116881, 0.052273, 0.084116, 0.083256, 0.075897, 0.059698, 0.070099, 0.076395, 0.039428, 0.062914, 0.126429, 0.109175]"
CC1(N)C=CN(C2OC(CO)C(O)C2O)C(=O)N1,"[-0.428242, 0.500861, -0.753957, -0.325459, 0.01291, -0.23373, 0.225695, -0.333937, 0.099921, 0.053679, -0.543358, 0.126565, -0.552052, 0.112016, -0.52919, 0.645049, -0.632312, -0.497573, 0.12816, 0.127601, 0.129707, 0.299354, 0.293825, 0.13121, 0.107522, 0.075244, 0.061852, 0.058622, 0.079732, 0.37418, 0.057719, 0.383195, 0.076574, 0.350811, 0.317809]"
ICC1SC(Nc2cc(F)ccc2)=NC1,"[-0.13951, -0.168312, 0.028814, -0.15115, 0.35048, -0.400949, 0.269974, -0.339672, 0.322554, -0.166607, -0.260536, -0.038839, -0.227183, -0.447048, 0.011654, 0.127375, 0.129765, 0.090652, 0.311657, 0.158154, 0.138529, 0.111673, 0.112154, 0.08826, 0.08811]"
COc1ccc2c(c1OC)CC(C(=O)O)CC2N,"[-0.134446, -0.190517, 0.137476, -0.229075, -0.15761, -0.031549, -0.031366, 0.096237, -0.180205, -0.129039, -0.172776, -0.128078, 0.658439, -0.522978, -0.562207, -0.193111, 0.18739, -0.713368, 0.108536, 0.096841, 0.096067, 0.117674, 0.104667, 0.095333, 0.095332, 0.089797, 0.101044, 0.077727, 0.101206, 0.414622, 0.087514, 0.094474, 0.048834, 0.285492, 0.281623]"
Fc1cccc(Cl)c1-c1cc(CN2CCNCC2)on1,"[-0.142597, 0.289081, -0.238322, -0.032502, -0.185945, 0.143482, -0.094809, -0.132207, 0.192782, -0.333468, 0.242366, -0.108556, -0.198771, -0.051205, 0.007258, -0.445263, -0.011601, -0.064988, -0.075072, -0.261309, 0.147225, 0.120151, 0.131705, 0.171782, 0.104472, 0.083873, 0.055986, 0.070372, 0.060982, 0.04897, 0.241443, 0.076971, 0.052505, 0.076026, 0.059184]"
O=C(NCC1(C(=O)O)CCC1)c1ccc(-c2ccccc2)cc1,"[-0.586326, 0.529871, -0.409898, -0.025605, -0.009493, 0.643942, -0.558993, -0.527204, -0.176067, -0.125949, -0.164109, -0.034514, -0.107231, -0.130367, 0.063631, 0.058803, -0.146621, -0.091139, -0.109256, -0.090888, -0.145427, -0.132883, -0.113242, 0.305751, 0.079152, 0.083549, 0.418989, 0.087749, 0.092335, 0.080015, 0.076425, 0.094146, 0.082197, 0.113121, 0.112942, 0.106981, 0.105105, 0.104609, 0.105079, 0.109807, 0.112387, 0.118629]"
CCc1cnc(NC(=O)N2CCN(Cc3nc(C)c(C)o3)CC2)s1,"[-0.32379, -0.099875, 0.0033, -0.052604, -0.395983, 0.338385, -0.465699, 0.651043, -0.562272, -0.242025, -0.034723, -0.056582, -0.197022, -0.132828, 0.371846, -0.434025, 0.125036, -0.363392, 0.179371, -0.391444, -0.225264, -0.053882, -0.032294, -0.052776, 0.100595, 0.103909, 0.103321, 0.08475, 0.092757, 0.122393, 0.271943, 0.063777, 0.075129, 0.072967, 0.074877, 0.09461, 0.095995, 0.129661, 0.1208, 0.127966, 0.146091, 0.133427, 0.133253, 0.081162, 0.066587, 0.091018, 0.060514]"
O=C(OC)[C@@H]1[C@@]23C(=C)C(=O)C[C@@H]2[C@H](C(C)(C)C3)CC1,"[-0.543835, 0.594002, -0.238621, -0.128741, -0.160881, 0.086016, -0.041396, -0.266593, 0.469336, -0.485576, -0.296359, -0.02884, -0.060315, 0.213614, -0.389041, -0.3872, -0.237446, -0.147644, -0.139584, 0.104906, 0.111122, 0.102904, 0.090066, 0.142473, 0.136215, 0.12093, 0.125003, 0.0648, 0.06494, 0.103329, 0.108475, 0.10657, 0.106554, 0.110617, 0.104334, 0.092518, 0.089031, 0.070091, 0.076126, 0.071895, 0.086203]"
NS(=O)(=O)c1cccc(Cl)c1Br,"[-0.791185, 1.237894, -0.595223, -0.583145, -0.133694, -0.076373, -0.068969, -0.116318, 0.111449, -0.098215, 0.048787, -0.060438, 0.364983, 0.359887, 0.133563, 0.126167, 0.140828]"
N#Cc1cnc(NCc2ccc(Cl)cc2Cl)nc1,"[-0.456757, 0.276522, -0.094626, 0.14775, -0.43661, 0.51642, -0.370908, -0.005364, -3.6e-05, -0.10471, -0.164377, 0.172494, -0.120604, -0.223688, 0.123398, -0.076773, -0.45103, 0.150656, 0.111312, 0.307721, 0.096734, 0.089858, 0.120786, 0.1335, 0.14795, 0.110383]"
CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2occc2c1,"[-0.203665, -0.162103, 0.486901, -0.568094, -0.113297, -0.045542, -0.207249, -0.020088, -0.148956, -0.114666, -0.151763, -0.031684, -0.193009, 0.165562, -0.140205, -0.132153, 0.114547, -0.127575, -0.188816, 0.201886, -0.175448, 0.057405, -0.256378, 0.013026, -0.157911, 0.096806, 0.105648, 0.118089, 0.093363, 0.05262, 0.073757, 0.04427, 0.067264, 0.076033, 0.067749, 0.063763, 0.067167, 0.067518, 0.07021, 0.062559, 0.058952, 0.09224, 0.095582, 0.068818, 0.115648, 0.138921, 0.122295, 0.155342, 0.124663]"
Cc1cccc(C(C)n2cc(-c3ccc(C)c4ncccc34)nn2)n1,"[-0.410519, 0.324467, -0.214104, -0.022863, -0.206035, 0.199736, 0.086919, -0.374889, 0.116988, -0.161692, 0.09421, 0.009844, -0.131079, -0.15445, 0.100389, -0.365299, 0.139487, -0.358213, 0.107408, -0.153334, -0.068769, 0.001239, -0.261342, -0.140871, -0.396557, 0.127305, 0.129563, 0.128092, 0.124566, 0.113182, 0.119366, 0.09199, 0.120479, 0.123527, 0.119993, 0.154029, 0.109054, 0.112343, 0.11886, 0.115613, 0.118743, 0.082641, 0.120995, 0.108987]"
Cc1cn2nnc(C(=O)NC3CCc4ccccc43)c2c(O)n1,"[-0.396293, 0.291357, -0.18421, 0.198269, -0.154995, -0.220059, -0.01771, 0.515533, -0.547308, -0.428266, 0.14803, -0.175289, -0.160843, 0.070571, -0.158863, -0.103903, -0.112005, -0.13483, -0.010327, -0.038709, 0.462916, -0.451309, -0.491936, 0.133152, 0.13684, 0.136774, 0.148294, 0.293191, 0.073559, 0.083815, 0.088076, 0.083985, 0.085244, 0.108348, 0.101282, 0.102992, 0.109538, 0.415091]"
COC(=O)c1nc2ccccc2c(C2OCCO2)c1F,"[-0.124404, -0.248791, 0.568924, -0.497358, 0.021425, -0.323066, 0.191732, -0.15211, -0.084742, -0.080852, -0.123782, 0.034047, -0.104291, 0.345838, -0.325368, 0.034144, 0.028411, -0.324672, 0.200415, -0.128195, 0.113495, 0.107771, 0.106949, 0.122962, 0.1123, 0.111974, 0.098653, 0.026114, 0.076684, 0.068051, 0.078692, 0.069049]"
CC(=O)N1CCOCC1C(=O)NC1CC(C)OC(C)C1,"[-0.4773, 0.580854, -0.565854, -0.219771, -0.065355, 0.042862, -0.282936, 0.026064, -0.042847, 0.499187, -0.56819, -0.432712, 0.182973, -0.268067, 0.248568, -0.396055, -0.336759, 0.245797, -0.39778, -0.266381, 0.14229, 0.155631, 0.155188, 0.108762, 0.072291, 0.059268, 0.069944, 0.059122, 0.096144, 0.093119, 0.282988, 0.062065, 0.099048, 0.097146, 0.025077, 0.117206, 0.11483, 0.114513, 0.025729, 0.117576, 0.115795, 0.115369, 0.096018, 0.098581]"
Cc1nc(C)c(C2C(N)CCCN2Cc2ccccc2)o1,"[-0.437715, 0.448714, -0.516688, 0.156878, -0.36304, 0.048704, 0.011393, 0.18719, -0.727098, -0.191369, -0.139544, -0.019315, -0.204515, -0.077086, 0.090396, -0.140871, -0.097062, -0.114394, -0.095746, -0.158233, -0.207626, 0.152065, 0.145481, 0.146597, 0.120825, 0.118628, 0.130942, 0.075421, 0.044114, 0.285623, 0.285654, 0.076607, 0.076134, 0.074744, 0.068764, 0.041666, 0.05413, 0.053996, 0.081111, 0.103881, 0.101639, 0.101698, 0.10095, 0.106359]"
CC1C=CC(CO)C2C(=O)C(Cc3ccccc3)C(=O)C12,"[-0.365178, 0.084281, -0.149387, -0.14888, -0.002749, 0.090805, -0.551767, -0.153895, 0.466105, -0.446097, -0.218595, -0.158439, 0.103675, -0.154033, -0.095289, -0.114071, -0.095252, -0.16051, 0.462103, -0.438167, -0.153173, 0.108748, 0.10748, 0.106769, 0.062789, 0.098853, 0.102319, 0.078584, 0.040541, 0.050548, 0.374106, 0.110573, 0.136278, 0.093013, 0.096039, 0.107351, 0.10355, 0.102291, 0.099683, 0.107398, 0.1116]"
COC(=O)N(C)c1cc(C(F)(F)F)cc(Cl)n1,"[-0.124339, -0.262127, 0.675244, -0.568322, -0.263443, -0.202306, 0.378518, -0.21593, -0.034924, 0.757365, -0.244435, -0.238581, -0.247254, -0.198434, 0.328647, -0.105843, -0.40067, 0.106079, 0.106063, 0.11243, 0.115391, 0.107933, 0.117338, 0.151399, 0.1502]"
O=C(NC1CC1)C1OC(CCN2CCOCC2)CCC1O,"[-0.565273, 0.485655, -0.409838, 0.153209, -0.266027, -0.264324, -0.002876, -0.326951, 0.204587, -0.21223, -0.025342, -0.182949, -0.066405, 0.04752, -0.310008, 0.043567, -0.08257, -0.197173, -0.204178, 0.212884, -0.566302, 0.291442, 0.085615, 0.11647, 0.117632, 0.119112, 0.120857, 0.09079, 0.026379, 0.089606, 0.091004, 0.065351, 0.039461, 0.065588, 0.059353, 0.072267, 0.050388, 0.044551, 0.065462, 0.088058, 0.063964, 0.087973, 0.078652, 0.09317, 0.088634, 0.061165, 0.362081]"
CCN(CC=C(C)C)CC(=O)Nc1ccc2c(c1)OCCO2,"[-0.346677, 0.025816, -0.195536, -0.01985, -0.247121, 0.195816, -0.380168, -0.373462, -0.178107, 0.564333, -0.57445, -0.451279, 0.217737, -0.196749, -0.174414, 0.126277, 0.158432, -0.288008, -0.237482, 0.015719, 0.015351, -0.242147, 0.111071, 0.107438, 0.098725, 0.034638, 0.067543, 0.070444, 0.067989, 0.091997, 0.111286, 0.110908, 0.112952, 0.114213, 0.116506, 0.115841, 0.110864, 0.072156, 0.321984, 0.123393, 0.132185, 0.147783, 0.07899, 0.09282, 0.09665, 0.077594]"
CN(C(=N)N)c1ccc(/C=C2\C=Cc3ccccc32)cc1,"[-0.208919, -0.232034, 0.600588, -0.818433, -0.723567, 0.185785, -0.171927, -0.127226, 0.100705, -0.12016, 0.037421, -0.162461, -0.142182, 0.05708, -0.149405, -0.105864, -0.114464, -0.131589, 0.002372, -0.132755, -0.149419, 0.098552, 0.099099, 0.117353, 0.310189, 0.335496, 0.320345, 0.120467, 0.105699, 0.112399, 0.114425, 0.123264, 0.109729, 0.101272, 0.101749, 0.106996, 0.109982, 0.119438]"
Cc1nc2ccccc2c2c(NC(=O)C3CCCO3)c3ccccc3n12,"[-0.4328, 0.437999, -0.482704, 0.201576, -0.162627, -0.086917, -0.103029, -0.127394, -0.015206, 0.039237, 0.07052, -0.394219, 0.498864, -0.542879, 0.082061, -0.174901, -0.158222, 0.073414, -0.315619, -0.048351, -0.106586, -0.11654, -0.102229, -0.186014, 0.129115, -0.120944, 0.149029, 0.147638, 0.148761, 0.120728, 0.108063, 0.106585, 0.086198, 0.296212, 0.075919, 0.100143, 0.089526, 0.081354, 0.092531, 0.056665, 0.048419, 0.113108, 0.106168, 0.103841, 0.113509]"
S([C@H](F)C[C@H]1O[C@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O)C,"[-0.161262, 0.222339, -0.193268, -0.279564, 0.162648, -0.322093, 0.222045, -0.145494, 0.271076, -0.479744, 0.276578, -0.508343, 0.440215, -0.641986, -0.059818, -0.390606, 0.135084, 0.109224, -0.528364, 0.124948, -0.543074, -0.341428, 0.062153, 0.122652, 0.117333, 0.058271, 0.078799, 0.078761, 0.348967, 0.355845, 0.115193, 0.07955, 0.365918, 0.05478, 0.377627, 0.131312, 0.132148, 0.151578]"
CCn1c(Nc2nc3ccccc3n2CC(N)=O)nc2ccccc12,"[-0.352379, 0.035168, -0.104651, 0.433322, -0.472088, 0.445655, -0.506822, 0.155983, -0.161672, -0.117592, -0.10985, -0.190001, 0.081093, -0.120624, -0.152299, 0.620257, -0.676758, -0.563782, -0.534621, 0.15472, -0.160764, -0.123726, -0.110006, -0.180233, 0.079432, 0.108476, 0.114698, 0.114789, 0.080041, 0.076406, 0.298614, 0.122478, 0.104505, 0.103372, 0.112056, 0.121416, 0.126427, 0.35163, 0.35718, 0.119945, 0.102991, 0.103437, 0.113779]"
CC(c1nc2ccccc2o1)n1nnc2ccccc12,"[-0.380381, 0.08626, 0.347112, -0.428318, 0.128661, -0.1474, -0.107709, -0.08954, -0.190647, 0.181368, -0.227472, 0.032486, -0.087113, -0.267984, 0.107594, -0.128408, -0.107741, -0.079052, -0.166053, 0.069838, 0.132998, 0.12595, 0.136314, 0.102885, 0.12907, 0.107551, 0.110655, 0.139037, 0.128306, 0.109134, 0.111594, 0.121003]"
CS(=O)(=O)c1ccc(C(=O)O)cc1Br,"[-0.524903, 1.145186, -0.58683, -0.586857, -0.115104, -0.088418, -0.074435, -0.031968, 0.645849, -0.546826, -0.536399, -0.119516, 0.10805, -0.070881, 0.201572, 0.182255, 0.182117, 0.12584, 0.128266, 0.426564, 0.136438]"
CCC1(C(=O)O)CC(C(=O)NCCO)C(c2ccc(F)cc2)N1C,"[-0.323291, -0.129967, 0.081421, 0.612147, -0.540206, -0.54208, -0.199697, -0.133455, 0.538233, -0.547191, -0.423558, -0.014496, 0.091754, -0.552751, 0.068469, 0.020808, -0.113306, -0.234927, 0.297744, -0.172677, -0.227599, -0.082524, -0.180747, -0.225196, 0.099415, 0.104212, 0.104411, 0.074079, 0.086342, 0.416814, 0.102233, 0.10355, 0.093806, 0.289931, 0.073087, 0.076146, 0.065058, 0.048408, 0.37269, 0.043015, 0.10487, 0.137211, 0.139919, 0.10697, 0.10058, 0.087179, 0.103162]"
N#CCC1(COC(=O)C2COc3ccccc32)CC1,"[-0.478949, 0.347753, -0.211431, 0.126211, 0.019751, -0.268149, 0.598497, -0.52082, -0.162203, 0.056771, -0.257444, 0.221682, -0.227559, -0.078351, -0.144102, -0.115984, -0.035748, -0.263946, -0.262518, 0.136408, 0.134989, 0.079559, 0.080513, 0.123597, 0.076797, 0.079235, 0.133024, 0.105263, 0.103516, 0.115802, 0.121916, 0.121408, 0.122117, 0.122395]"
O=C(O)c1nnsc1CSc1ccccc1,"[-0.544684, 0.641797, -0.528771, -0.060683, -0.083413, -0.17434, 0.169025, 0.057403, -0.18623, -0.086668, 0.045915, -0.130171, -0.084941, -0.090646, -0.086209, -0.126009, 0.428112, 0.129645, 0.153025, 0.113523, 0.109986, 0.108662, 0.111986, 0.113687]"
O(N(c1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cnc12)C)C,"[-0.173407, 0.016528, 0.271468, -0.445436, 0.263291, -0.448622, 0.261852, -0.130157, 0.229042, -0.328692, 0.105592, 0.063192, -0.550718, 0.13242, -0.55319, 0.12892, -0.534442, 0.144269, -0.395286, -0.014645, -0.253069, -0.159967, 0.081907, 0.072405, 0.059026, 0.058524, 0.070937, 0.375774, 0.05473, 0.391922, 0.073391, 0.3852, 0.106346, 0.121243, 0.114378, 0.110772, 0.091133, 0.08965, 0.113717]"
NS(=O)(=O)c1cc2c(cc1Cl)C(O)NC2=O,"[-0.811396, 1.237765, -0.572663, -0.5819, -0.174428, -0.049289, -0.07893, 0.024094, -0.169803, 0.171691, -0.075297, 0.353098, -0.567856, -0.51639, 0.540543, -0.538963, 0.355213, 0.370802, 0.137423, 0.145894, 0.064906, 0.390024, 0.345464]"
CC1(c2nc(CN)cs2)CCC(C(=O)O)C1(C)C,"[-0.382515, 0.085126, 0.168291, -0.377895, 0.178047, 0.018923, -0.674878, -0.297328, 0.029729, -0.168784, -0.137104, -0.167554, 0.67581, -0.564323, -0.544604, 0.183493, -0.394512, -0.391976, 0.120757, 0.111155, 0.117386, 0.07827, 0.07458, 0.280167, 0.279418, 0.168981, 0.07739, 0.085447, 0.082214, 0.079527, 0.105423, 0.416653, 0.114176, 0.119771, 0.118232, 0.121374, 0.101119, 0.110014]"
O=C(NC1N=CCN1Cc1ccccc1)c1ccc2[nH]cnc2c1,"[-0.560774, 0.538663, -0.475591, 0.366709, -0.413816, 0.149929, -0.085951, -0.253395, -0.068344, 0.088755, -0.160619, -0.095273, -0.112346, -0.098347, -0.139732, -0.057064, -0.109152, -0.18323, 0.144614, -0.319912, 0.19526, -0.45946, 0.144217, -0.171761, 0.30309, 0.062181, 0.108615, 0.085546, 0.089636, 0.056706, 0.088586, 0.104211, 0.101489, 0.102004, 0.103068, 0.107389, 0.117264, 0.128519, 0.338742, 0.111808, 0.127768]"
CCN(CC=C(C)C)Cc1nc2ccccc2c(=O)[nH]1,"[-0.354763, 0.022169, -0.185986, -0.030233, -0.243175, 0.197595, -0.380572, -0.379709, -0.140177, 0.410516, -0.507284, 0.245183, -0.175517, -0.062853, -0.113677, -0.079354, -0.146988, 0.547299, -0.558897, -0.40445, 0.109028, 0.112505, 0.109262, 0.068132, 0.044311, 0.069959, 0.071136, 0.094161, 0.115204, 0.113377, 0.115272, 0.119893, 0.120349, 0.112856, 0.100548, 0.106247, 0.123666, 0.108391, 0.109899, 0.113863, 0.302815]"
O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1O[C@@H]1C(=O)N,"[-0.548379, 0.533981, -0.425521, 0.190608, -0.158561, -0.199558, 0.256678, -0.249132, 0.261442, -0.217573, -0.070982, -0.13002, -0.0731, -0.213982, -0.187924, -0.158135, -0.012678, -0.257913, -0.009095, 0.597473, -0.582483, -0.690498, 0.32295, 0.130155, 0.131407, 0.127498, 0.108864, 0.10581, 0.107104, 0.135377, 0.137149, 0.129723, 0.098467, 0.11757, 0.359358, 0.333919]"
S(c1c(C(=O)NCCC(=O)N)cccc1)C(=O)NC(C)(C)C,"[-0.209369, 0.055964, -0.081386, 0.524723, -0.527587, -0.410298, 0.068304, -0.293943, 0.649539, -0.609811, -0.708486, -0.10698, -0.081107, -0.083994, -0.11264, 0.540624, -0.495561, -0.458995, 0.407969, -0.409982, -0.415997, -0.415894, 0.307409, 0.08492, 0.07714, 0.116311, 0.11155, 0.313805, 0.344497, 0.120246, 0.111914, 0.113683, 0.121143, 0.273567, 0.119817, 0.120234, 0.126313, 0.123659, 0.118651, 0.114477, 0.119669, 0.122891, 0.113011]"
O=C(N(NC(=O)NN(C(=O)c1ccccc1)C)C)c1ccccc1,"[-0.519284, 0.44871, -0.006184, -0.394386, 0.632937, -0.537784, -0.388938, -0.009926, 0.453296, -0.523163, -0.02901, -0.11456, -0.089207, -0.090491, -0.091817, -0.110267, -0.248533, -0.248039, -0.03056, -0.108867, -0.091137, -0.086964, -0.089105, -0.113531, 0.297416, 0.287635, 0.114944, 0.110277, 0.108044, 0.108338, 0.117691, 0.110054, 0.117874, 0.115898, 0.120022, 0.108626, 0.114086, 0.116937, 0.10953, 0.104615, 0.110151, 0.114672]"
O=C1c2c3c(ccc2C)C(CCO)=COC3=C(C)C1=O,"[-0.397077, 0.339262, -0.113503, -0.048217, 0.049545, -0.098222, -0.146012, 0.188665, -0.385576, -0.031948, -0.180886, 0.121552, -0.561169, 0.02251, -0.117619, 0.193533, -0.120024, -0.330508, 0.30637, -0.442594, 0.116971, 0.119853, 0.118171, 0.13509, 0.135943, 0.099667, 0.099313, 0.04337, 0.042837, 0.383025, 0.104398, 0.111399, 0.122578, 0.119304]"
S(C#N)CC1OC(c2ccc(F)cc2)CC(O)(C)C1,"[0.058601, 0.212567, -0.410314, -0.207415, 0.219316, -0.319876, 0.170955, 0.020948, -0.114502, -0.231893, 0.296047, -0.17023, -0.232388, -0.097962, -0.281019, 0.407083, -0.595586, -0.443895, -0.318726, 0.146081, 0.132044, 0.031829, 0.039777, 0.114269, 0.140325, 0.140594, 0.114519, 0.107093, 0.107936, 0.385025, 0.12647, 0.124961, 0.116795, 0.102165, 0.108406]"
O=C1NC(=O)C2N=C(CNc3ccc(C(=O)O)cc3)NC2N1,"[-0.61004, 0.703975, -0.498708, 0.572842, -0.520085, -0.008755, -0.488639, 0.394628, -0.058301, -0.359654, 0.264588, -0.235736, -0.055758, -0.126232, 0.63596, -0.583612, -0.554931, -0.063015, -0.218035, -0.481263, 0.277661, -0.504901, 0.352465, 0.110903, 0.101435, 0.095452, 0.275999, 0.116004, 0.112667, 0.419827, 0.115832, 0.129875, 0.306058, 0.053557, 0.327939]"
Cn1c(-c2ccc3c(c2)OCCO3)ccc(N)c1=O,"[-0.216117, -0.040441, 0.119209, 0.031908, -0.148945, -0.18853, 0.141885, 0.146486, -0.232893, -0.240902, 0.016767, 0.017238, -0.241199, -0.234804, -0.181113, 0.136314, -0.634337, 0.390345, -0.589545, 0.111109, 0.11126, 0.126458, 0.112957, 0.1316, 0.137333, 0.07813, 0.09619, 0.09345, 0.076556, 0.124869, 0.123356, 0.317323, 0.308086]"
CN(c1ccccc1)S(=O)(=O)C=Cc1ccccc1,"[-0.203282, -0.292467, 0.193525, -0.190993, -0.086756, -0.121607, -0.08636, -0.171132, 1.152141, -0.556667, -0.574739, -0.317934, -0.01517, 0.085895, -0.133624, -0.088297, -0.092435, -0.092718, -0.132483, 0.124617, 0.1045, 0.101431, 0.117922, 0.106489, 0.103982, 0.105619, 0.11874, 0.16398, 0.127566, 0.11413, 0.106708, 0.108768, 0.1079, 0.112749]"
COc1ccc(F)c(F)c1-c1nc(CN)cs1,"[-0.126688, -0.198023, 0.241148, -0.229662, -0.167047, 0.150298, -0.138601, 0.173432, -0.114626, -0.179182, 0.195301, -0.38929, 0.20285, 0.019835, -0.676342, -0.273008, 0.059739, 0.113367, 0.100279, 0.100352, 0.129373, 0.150259, 0.056123, 0.070814, 0.278213, 0.280955, 0.170131]"
CC1CC(C)CN(C2(CN)CCN(C3CC3)C2)C1,"[-0.360662, 0.066436, -0.181745, 0.065233, -0.367616, -0.072501, -0.253537, 0.169967, -0.020885, -0.667955, -0.221829, -0.020471, -0.215001, 0.07468, -0.256849, -0.258961, -0.113143, -0.058091, 0.103439, 0.102699, 0.101431, 0.046321, 0.073675, 0.070093, 0.043329, 0.102695, 0.101705, 0.102388, 0.044646, 0.072334, 0.068079, 0.065143, 0.263972, 0.272473, 0.078534, 0.092817, 0.07451, 0.0587, 0.047452, 0.111894, 0.121256, 0.11629, 0.1062, 0.06936, 0.079779, 0.046668, 0.055049]"
CC1=NC2(O)c3ccccc3-c3ccccc3C2(O)C1C,"[-0.408309, 0.365032, -0.500282, 0.345932, -0.562445, -0.031793, -0.108096, -0.101931, -0.093587, -0.138707, 0.029427, 0.021951, -0.136884, -0.102417, -0.102315, -0.119322, -0.010976, 0.192633, -0.557737, -0.082215, -0.338707, 0.136655, 0.141047, 0.133972, 0.39371, 0.104558, 0.105189, 0.102023, 0.106489, 0.102278, 0.104635, 0.102684, 0.10988, 0.370018, 0.096517, 0.109689, 0.111774, 0.109628]"
S1SC(CO)=CC=C1COC(=O)Nc1c(O)cccc1,"[-0.045732, -0.061656, 0.013967, 0.087718, -0.528497, -0.15767, -0.134975, 0.017276, 0.037439, -0.319074, 0.719736, -0.562415, -0.442935, 0.141269, 0.226865, -0.495544, -0.248311, -0.099456, -0.11931, -0.187687, 0.066479, 0.090995, 0.373424, 0.121234, 0.125245, 0.085006, 0.092678, 0.33089, 0.406699, 0.128041, 0.105705, 0.106518, 0.126078]"
CC(C)(C)OC(=O)N1CCC(C2CNC2=O)CC1,"[-0.421164, 0.44986, -0.435457, -0.43449, -0.359388, 0.668653, -0.600264, -0.243479, -0.016209, -0.184404, 0.027294, -0.154982, -0.024007, -0.438408, 0.54082, -0.559415, -0.185277, -0.008102, 0.120024, 0.120279, 0.120343, 0.120305, 0.122903, 0.127347, 0.127858, 0.123489, 0.121015, 0.085738, 0.059182, 0.08356, 0.08453, 0.055753, 0.101771, 0.077293, 0.079839, 0.32271, 0.085558, 0.091566, 0.085499, 0.061861]"
Brc1c2sc(C(=O)N)c(N)c2c(Cl)cc1,"[-0.093185, 0.061499, -0.008822, 0.019475, -0.300583, 0.609223, -0.583918, -0.708912, 0.300794, -0.608341, -0.080461, 0.134972, -0.088439, -0.158446, -0.102157, 0.345237, 0.349286, 0.331497, 0.311522, 0.135537, 0.13422]"
CCN(CC)C(=O)C1CC(c2ccco2)NS(=O)(=O)N1C,"[-0.356725, 0.011319, -0.163345, 0.022845, -0.355981, 0.452024, -0.537296, 0.020485, -0.245235, 0.12606, 0.161109, -0.2392, -0.20245, 0.024446, -0.146537, -0.567288, 1.23445, -0.572293, -0.552966, -0.301876, -0.207744, 0.117941, 0.110528, 0.112871, 0.067099, 0.081847, 0.069471, 0.081313, 0.113642, 0.105515, 0.115641, 0.052547, 0.10915, 0.106583, 0.082439, 0.152705, 0.14524, 0.1169, 0.323435, 0.123351, 0.116992, 0.090989]"
O=C(CC1C=CCC1)NC(Cc1nccn1C(F)F)c1ccccc1,"[-0.576983, 0.581707, -0.303323, 0.076973, -0.171754, -0.116622, -0.111578, -0.151616, -0.449556, 0.140867, -0.274056, 0.320064, -0.448673, -0.034539, -0.09467, -0.182231, 0.549925, -0.242238, -0.206305, 0.051894, -0.143461, -0.088943, -0.107345, -0.089891, -0.140056, 0.106038, 0.117866, 0.056635, 0.111135, 0.100613, 0.071266, 0.073155, 0.075463, 0.067338, 0.291494, 0.066918, 0.119374, 0.11821, 0.120976, 0.133427, 0.048697, 0.108538, 0.106023, 0.105993, 0.104903, 0.108346]"
CC1(C(C(=O)O)c2cccc(Br)c2)CC1,"[-0.381731, 0.194289, -0.207484, 0.682259, -0.543653, -0.549717, 0.121222, -0.154419, -0.067812, -0.151787, 0.12273, -0.14102, -0.192876, -0.270753, -0.266656, 0.116997, 0.109001, 0.118833, 0.107382, 0.418843, 0.111354, 0.109584, 0.124105, 0.125845, 0.11389, 0.118707, 0.119935, 0.112931]"
O=C(CC1c2c(ccc(C#N)c2)OC(C)(C)C1O)C,"[-0.484139, 0.570255, -0.310927, -0.040498, -0.038181, 0.242303, -0.205311, -0.093639, 0.015455, 0.27688, -0.471796, -0.137458, -0.25411, 0.329784, -0.43608, -0.416663, 0.124045, -0.540395, -0.478966, 0.120272, 0.123373, 0.082212, 0.141171, 0.121761, 0.125341, 0.121918, 0.131647, 0.133378, 0.125877, 0.127735, 0.12372, 0.050541, 0.375548, 0.141529, 0.156487, 0.146933]"
CCN(Cc1ccccc1Cl)Cn1nc(C)c2c(C)onc2c1=O,"[-0.366688, 0.025163, -0.195559, -0.065099, 0.027587, -0.127251, -0.10443, -0.088533, -0.165164, 0.094739, -0.128016, 0.042516, -0.028321, -0.309577, 0.285873, -0.404524, -0.194287, 0.321901, -0.42185, -0.061137, -0.235353, 0.058266, 0.436742, -0.528515, 0.109986, 0.115194, 0.099254, 0.062154, 0.054904, 0.096031, 0.059937, 0.107146, 0.108897, 0.117411, 0.127373, 0.09245, 0.091985, 0.138652, 0.13538, 0.138038, 0.158788, 0.158181, 0.159753]"
O=C(CC1COC2(CCN(Cc3ccsc3)CC2)C1)N1CCCC1,"[-0.601601, 0.508387, -0.28945, 0.029244, 0.041145, -0.346878, 0.317382, -0.232114, -0.020358, -0.18523, -0.061359, 0.081311, -0.156465, -0.192267, 0.070417, -0.261413, -0.023945, -0.240236, -0.250859, -0.162095, -0.011997, -0.138396, -0.135223, -0.017773, 0.102274, 0.116841, 0.046042, 0.047758, 0.062174, 0.094625, 0.082575, 0.067869, 0.041597, 0.05748, 0.079326, 0.12055, 0.150992, 0.15455, 0.051096, 0.046444, 0.098292, 0.091238, 0.093998, 0.096543, 0.07392, 0.062868, 0.076039, 0.081938, 0.07633, 0.081421, 0.065557, 0.059433]"
S1(=O)(=O)[C@H](OC=O)C(C)=C(C(=O)C(C)(C)C)N2C(=O)[C@H](OC)[C@@H]12,"[1.014607, -0.542413, -0.554179, 0.018905, -0.263329, 0.487288, -0.45925, 0.000848, -0.362707, 0.023404, 0.393416, -0.410496, 0.162892, -0.377572, -0.390032, -0.374186, -0.176881, 0.462476, -0.427015, 0.056023, -0.223997, -0.136417, -0.114138, 0.129712, 0.082395, 0.129809, 0.137635, 0.125793, 0.110289, 0.119246, 0.115281, 0.110003, 0.125566, 0.108565, 0.121749, 0.121552, 0.111967, 0.100411, 0.113073, 0.094501, 0.095284, 0.139919]"
O=C1C(O)=Nc2c(I)cc(C(F)(F)F)cc21,"[-0.373, 0.349803, 0.38551, -0.414904, -0.449418, 0.199275, -0.010145, -0.043859, -0.05596, -0.145013, 0.759255, -0.245517, -0.252469, -0.244801, -0.033823, -0.111047, 0.424138, 0.131117, 0.130858]"
COc1cccc(OC)c1-c1cc(CC#N)c(=O)[nH]n1,"[-0.129033, -0.20221, 0.253605, -0.279261, -0.03285, -0.280442, 0.24913, -0.202822, -0.126663, -0.217446, 0.202774, -0.152346, 0.008677, -0.181783, 0.335695, -0.470187, 0.463938, -0.574064, -0.179378, -0.205149, 0.099155, 0.112492, 0.096717, 0.120646, 0.11139, 0.120088, 0.097895, 0.109401, 0.098472, 0.143044, 0.149544, 0.146083, 0.314887]"
CCC(CC(=O)NCc1ccc(Cl)cc1Cl)n1ccnc1,"[-0.32054, -0.137159, 0.134953, -0.336406, 0.572109, -0.581406, -0.418037, -0.003273, -3.4e-05, -0.103513, -0.165188, 0.171945, -0.122322, -0.221893, 0.120242, -0.084954, -0.018486, -0.133687, -0.050915, -0.422603, 0.090421, 0.106576, 0.107147, 0.100717, 0.075237, 0.085532, 0.075685, 0.100335, 0.135817, 0.304018, 0.08383, 0.095867, 0.119808, 0.13502, 0.148982, 0.131584, 0.115534, 0.10906]"
Fc1ccc(-n2ccnc2Br)c(F)c1F,"[-0.121813, 0.208627, -0.204425, -0.12405, 0.050612, -0.046971, -0.104542, -0.02294, -0.41438, 0.257311, -0.053619, 0.136084, -0.098881, 0.070849, -0.096653, 0.159686, 0.136935, 0.140308, 0.127862]"
CC1CNC(C(O)(C2=NC(C)CN2)C2=NCC(C)N2)=N1,"[-0.37951, 0.201856, -0.033259, -0.400789, 0.338297, 0.126245, -0.52857, 0.33027, -0.53105, 0.212534, -0.383041, -0.030468, -0.402478, 0.311123, -0.459736, -0.031162, 0.200542, -0.39152, -0.441668, -0.485327, 0.109674, 0.113201, 0.112783, 0.048431, 0.071304, 0.067361, 0.264579, 0.37467, 0.04769, 0.114363, 0.110138, 0.10867, 0.075368, 0.064382, 0.266482, 0.07765, 0.080339, 0.042029, 0.11313, 0.112154, 0.108466, 0.29485]"
Cn1c2c(c(=O)n(C)c1=O)CS(=O)c1ccccc1N2,"[-0.224208, -0.155592, 0.307849, -0.265441, 0.482476, -0.532919, -0.180097, -0.201872, 0.57282, -0.572219, -0.238907, 0.551014, -0.598052, -0.14247, -0.077918, -0.11605, -0.06785, -0.200359, 0.216837, -0.35433, 0.147843, 0.120212, 0.116341, 0.11919, 0.124403, 0.113656, 0.13355, 0.155147, 0.120947, 0.114953, 0.113121, 0.124113, 0.293813]"
CC(C)(C)OC(=O)NCC1CCC(N)C2(CCCC2)C1,"[-0.438704, 0.453518, -0.423398, -0.435453, -0.385291, 0.725756, -0.590599, -0.48751, 0.004614, 0.003196, -0.148225, -0.178138, 0.157711, -0.716059, 0.090974, -0.178789, -0.123407, -0.115024, -0.168523, -0.21268, 0.126373, 0.124079, 0.121699, 0.119683, 0.120718, 0.120077, 0.119898, 0.124679, 0.123106, 0.304005, 0.071826, 0.072423, 0.057126, 0.066854, 0.068551, 0.073258, 0.074513, 0.041533, 0.276093, 0.284493, 0.071386, 0.074603, 0.064445, 0.057184, 0.063673, 0.061781, 0.06608, 0.068559, 0.073593, 0.073739]"
COc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)o1,"[-0.127688, -0.195399, 0.552337, -0.440873, -0.09301, 0.282544, -0.333593, 0.108837, -0.167071, 0.770936, -0.250517, -0.244608, -0.249661, -0.079945, 0.051458, -0.05105, 0.658592, -0.488395, -0.321762, 0.11611, 0.125341, 0.116884, 0.114163, 0.146369]"
O=C1c2c(cccc2)C2=C1C(C)C(C#N)=C(C)N2C,"[-0.452748, 0.399556, -0.070422, 0.004035, -0.125777, -0.086019, -0.095, -0.087799, 0.120744, -0.2046, 0.084448, -0.368937, -0.137994, 0.283934, -0.477568, 0.215157, -0.408778, -0.015964, -0.221963, 0.103263, 0.109732, 0.109255, 0.120205, 0.069648, 0.107929, 0.113109, 0.119291, 0.148218, 0.141792, 0.142737, 0.122372, 0.127138, 0.111007]"
CC(C)(C)OC(=O)n1ccnc1I,"[-0.440468, 0.459468, -0.425145, -0.440483, -0.339594, 0.709027, -0.532886, -0.14816, -0.088959, -0.012936, -0.391072, 0.232841, -0.011599, 0.132977, 0.130876, 0.127971, 0.126453, 0.126595, 0.125991, 0.128313, 0.131506, 0.132421, 0.13784, 0.129023]"
O=C(OCC(=O)N1CCc2ccccc2C1)C1Cc2ccccc21,"[-0.537878, 0.607514, -0.251413, -0.065307, 0.480639, -0.540513, -0.175024, -0.033012, -0.190806, 0.059028, -0.152591, -0.103482, -0.10783, -0.145799, 0.030985, -0.063149, -0.149931, -0.19479, 0.062368, -0.151664, -0.102369, -0.110724, -0.135294, 0.030345, 0.097044, 0.108873, 0.083934, 0.084828, 0.10045, 0.092208, 0.106022, 0.102066, 0.105303, 0.110228, 0.10448, 0.082019, 0.122234, 0.105587, 0.107792, 0.112025, 0.100824, 0.102828, 0.11195]"
O=C1CC(c2ccsc2)c2snc(C(=O)O)c2N1,"[-0.560902, 0.598347, -0.293697, 0.026445, 0.06236, -0.174987, -0.183728, 0.112895, -0.253402, -0.109294, 0.242089, -0.372491, 0.00027, 0.63134, -0.508874, -0.513571, 0.142314, -0.399181, 0.139414, 0.133004, 0.092167, 0.133672, 0.154874, 0.156719, 0.418963, 0.325254]"
O=c1n(-c2ccccc2)n(C(C)(C)C)c(=O)n1C(C)(C)C,"[-0.505914, 0.570565, -0.166552, 0.17159, -0.172586, -0.082792, -0.119309, -0.081099, -0.175153, -0.208912, 0.356605, -0.428095, -0.415362, -0.410108, 0.572973, -0.500643, -0.318645, 0.402493, -0.422336, -0.415281, -0.423465, 0.111855, 0.108203, 0.104585, 0.106803, 0.127105, 0.118799, 0.121128, 0.131905, 0.12254, 0.11916, 0.117903, 0.116817, 0.131615, 0.117958, 0.120065, 0.12445, 0.128021, 0.125053, 0.122868, 0.122291, 0.12452, 0.126977, 0.121402]"
Cc1coc(-c2nn3c(C(F)(F)F)nnc3s2)n1,"[-0.386963, 0.228475, -0.043633, -0.135783, 0.314303, 0.074262, -0.195803, 0.108692, -0.002877, 0.750695, -0.237629, -0.238075, -0.221249, -0.19315, -0.257621, 0.166861, 0.127064, -0.420855, 0.139759, 0.137799, 0.137494, 0.148232]"
Nc1oc2ccccc2c(=O)c1C(=O)NCCc1ccccc1,"[-0.636901, 0.523211, -0.225383, 0.247766, -0.209871, -0.056589, -0.120575, -0.069765, -0.140325, 0.424856, -0.511053, -0.435824, 0.563132, -0.58755, -0.407947, 0.039521, -0.205129, 0.111349, -0.16236, -0.095899, -0.113435, -0.095068, -0.156173, 0.350369, 0.3564, 0.141011, 0.111495, 0.112451, 0.115649, 0.29341, 0.07071, 0.070495, 0.092802, 0.09065, 0.10616, 0.099611, 0.101171, 0.100202, 0.107426]"
CC(C)Nc1nc(N2CC(C)NC2=O)nc(=O)[nH]1,"[-0.398173, 0.260078, -0.390065, -0.431948, 0.587835, -0.631701, 0.565073, -0.216532, -0.064593, 0.216015, -0.397659, -0.500199, 0.645479, -0.574119, -0.62066, 0.721592, -0.607119, -0.499306, 0.122219, 0.116638, 0.119483, 0.047278, 0.125986, 0.120896, 0.118866, 0.313377, 0.091323, 0.088294, 0.044386, 0.120459, 0.117951, 0.12079, 0.333046, 0.33501]"
CSC1=NN2CC(C(=O)N3CCN(C)CC3)=C(C)N=C2N1,"[-0.338004, -0.016923, 0.257725, -0.368157, 0.012222, -0.002552, -0.254611, 0.496798, -0.582922, -0.174339, -0.041276, -0.053907, -0.186533, -0.231777, -0.045104, -0.043861, 0.279296, -0.386305, -0.598627, 0.450182, -0.377675, 0.159893, 0.143895, 0.144345, 0.078724, 0.076791, 0.092113, 0.069884, 0.061848, 0.090047, 0.097874, 0.101673, 0.072747, 0.05577, 0.073012, 0.084326, 0.069836, 0.122534, 0.131007, 0.121936, 0.358095]"
S=c1n(CCc2cc(OC)c(OC)cc2)c(CO)c[nH]1,"[-0.63478, 0.333925, -0.078205, -0.013197, -0.190541, 0.100837, -0.263007, 0.161333, -0.194863, -0.129527, 0.132618, -0.191235, -0.131994, -0.216582, -0.17622, 0.039466, 0.082421, -0.531843, -0.108908, -0.274775, 0.081949, 0.089914, 0.09666, 0.090238, 0.132716, 0.094013, 0.091012, 0.094575, 0.095979, 0.09558, 0.108185, 0.115737, 0.105959, 0.062735, 0.082876, 0.368844, 0.144455, 0.33365]"
CC(O)c1cccc(OCc2cccnc2C#N)c1,"[-0.413311, 0.262961, -0.574109, 0.073298, -0.16864, -0.060892, -0.252516, 0.26532, -0.237295, 0.021735, 0.032709, -0.07917, -0.112296, 0.093723, -0.32871, 0.138913, 0.255949, -0.40414, -0.271388, 0.121389, 0.112716, 0.120899, 0.028426, 0.3816, 0.110041, 0.104772, 0.120117, 0.085176, 0.086842, 0.128359, 0.128792, 0.099904, 0.128828]"
O=S1c2ccccc2CC(N2CCNCC2)c2cc(Cl)ccc21,"[-0.574677, 0.505662, -0.093082, -0.1083, -0.101229, -0.074474, -0.146062, 0.119551, -0.24942, 0.086583, -0.219495, -0.052077, -0.002729, -0.436389, -0.005083, -0.046166, 0.077573, -0.192189, 0.173669, -0.131899, -0.150948, -0.09162, -0.08982, 0.107738, 0.111489, 0.105204, 0.114813, 0.094102, 0.113859, 0.059866, 0.052093, 0.074854, 0.06641, 0.038498, 0.245543, 0.06954, 0.039746, 0.05873, 0.076625, 0.129334, 0.131752, 0.112428]"
O=C1N(c2ccccc2)NC2(N1)CCN(C(=O)N)CC2,"[-0.570034, 0.625607, -0.141335, 0.1773, -0.192963, -0.083071, -0.129121, -0.086065, -0.193121, -0.358381, 0.384578, -0.53237, -0.256525, -0.00228, -0.267133, 0.685048, -0.621006, -0.755843, -0.001598, -0.25638, 0.125251, 0.105591, 0.099853, 0.105463, 0.105945, 0.252741, 0.348901, 0.098925, 0.114683, 0.080895, 0.064396, 0.343948, 0.358847, 0.060843, 0.085197, 0.113263, 0.109951]"
Cn1c(CO)cnc1S(=O)(=O)Cc1ncc(Cl)cc1Cl,"[-0.239838, 0.047481, 0.044957, 0.063891, -0.526929, -0.076054, -0.379777, 0.018537, 1.073712, -0.567677, -0.547329, -0.367354, 0.211026, -0.308362, 0.029035, 0.125467, -0.096383, -0.164546, 0.074675, -0.064735, 0.124132, 0.130808, 0.127817, 0.089823, 0.077952, 0.364951, 0.13252, 0.174299, 0.161568, 0.112703, 0.15363]"
CS(=O)(=O)Nc1cc(O)ccc1I,"[-0.530617, 1.28243, -0.592024, -0.600011, -0.582991, 0.244119, -0.302291, 0.346349, -0.498567, -0.255416, -0.076921, -0.066573, -0.096869, 0.18861, 0.195276, 0.18313, 0.335954, 0.160978, 0.410593, 0.134929, 0.119913]"
CC1(C)OCC2OC3(COC(C)(C)O3)C(O)C2O1,"[-0.448996, 0.536117, -0.479042, -0.347648, 0.011993, 0.105417, -0.366094, 0.363286, -0.03757, -0.345804, 0.551866, -0.460458, -0.466927, -0.403112, 0.103969, -0.539001, 0.083936, -0.367178, 0.131174, 0.131205, 0.131887, 0.139784, 0.138169, 0.127143, 0.064396, 0.088085, 0.058965, 0.084178, 0.087548, 0.132814, 0.133855, 0.129095, 0.129626, 0.134759, 0.130186, 0.083314, 0.382956, 0.066105]"
Cc1cc(C)c(CNCC(C)n2cncn2)c(C)c1CO,"[-0.374593, 0.116991, -0.244388, 0.124288, -0.368447, -0.061944, -0.010806, -0.41165, -0.050466, 0.123242, -0.382857, 0.10446, 0.078133, -0.437246, 0.136981, -0.329986, 0.083009, -0.379996, -0.099491, 0.100143, -0.547168, 0.120523, 0.115053, 0.117215, 0.106234, 0.110873, 0.115359, 0.118083, 0.05938, 0.064799, 0.229791, 0.084675, 0.056798, 0.070373, 0.120456, 0.127341, 0.121945, 0.134673, 0.119053, 0.120126, 0.118929, 0.11728, 0.069117, 0.04623, 0.367486]"
CC[C@H](N)[C@H]1C[C@]1(C(=O)N(CC)CC)c1ccccc1,"[-0.316962, -0.129018, 0.189675, -0.716474, -0.108655, -0.2609, -0.043023, 0.459944, -0.572642, -0.174663, 0.028672, -0.353085, 0.015261, -0.352467, 0.070117, -0.13933, -0.091119, -0.112871, -0.090479, -0.147307, 0.101521, 0.105759, 0.092121, 0.074895, 0.064929, 0.04827, 0.274885, 0.288672, 0.084849, 0.127887, 0.121835, 0.066414, 0.081404, 0.104605, 0.111068, 0.113504, 0.058135, 0.066498, 0.107594, 0.118367, 0.112542, 0.11246, 0.103291, 0.102534, 0.102357, 0.09893]"
CCOc1ccc(N2C(=O)C3C4CC5C(OC2(C)C35)C4O)cc1,"[-0.369708, 0.121945, -0.259449, 0.243702, -0.202436, -0.158808, 0.17342, -0.290689, 0.33045, -0.288755, -0.402802, -0.336155, 0.100284, -0.283664, 0.064621, -0.28722, 0.413311, -0.444686, 0.002116, 0.180079, -0.467465, -0.150116, -0.237911, 0.112882, 0.117227, 0.116904, 0.055143, 0.054033, 0.126994, 0.117187, 0.145898, 0.120663, 0.04681, 0.077679, 0.13487, 0.113898, 0.137719, 0.134477, 0.130709, 0.079451, 0.094738, 0.396812, 0.118894, 0.116951]"
CCOC(=O)C(NC)c1ncc2n1CCN(C)C2,"[-0.361854, 0.125462, -0.281453, 0.580634, -0.521253, -0.048005, -0.375025, -0.175247, 0.22326, -0.434984, -0.118223, 0.071615, -0.076198, -0.052195, -0.054223, -0.174351, -0.231687, -0.075268, 0.118411, 0.115726, 0.113265, 0.065767, 0.072443, 0.076416, 0.244493, 0.094242, 0.067409, 0.102245, 0.121399, 0.074224, 0.088472, 0.088298, 0.077046, 0.079141, 0.102777, 0.10435, 0.097568, 0.075302]"
CC1CCCN(C2(N3CCCC(C)C3)C(=O)Nc3ccc(F)cc32)C1,"[-0.365944, 0.066784, -0.149862, -0.136927, -0.017463, -0.213582, 0.136699, -0.237189, -0.028358, -0.134202, -0.150347, 0.055511, -0.361499, -0.053179, 0.477841, -0.508378, -0.4183, 0.175657, -0.167542, -0.219497, 0.272391, -0.171522, -0.219474, -0.055741, -0.063051, 0.103617, 0.104287, 0.09989, 0.041762, 0.066339, 0.071222, 0.078568, 0.073428, 0.04887, 0.055327, 0.064155, 0.046762, 0.076665, 0.07788, 0.06598, 0.069194, 0.041807, 0.103085, 0.104546, 0.101411, 0.058161, 0.06786, 0.330851, 0.125707, 0.140778, 0.142044, 0.074593, 0.052383]"
Cn1cc(-c2ccc(F)cc2)c(-c2ccncc2)c1N1CCNCC1,"[-0.213846, 0.012002, -0.165152, -0.058567, 0.066903, -0.100995, -0.228971, 0.293431, -0.174066, -0.231911, -0.110577, -0.17512, 0.153454, -0.18521, 0.100307, -0.357214, 0.10058, -0.189177, 0.14158, -0.20054, -0.049058, -0.008122, -0.428443, -0.013924, -0.047459, 0.116883, 0.112388, 0.103062, 0.120963, 0.104394, 0.137518, 0.136743, 0.107343, 0.121539, 0.086761, 0.083798, 0.120444, 0.061408, 0.080109, 0.057774, 0.054016, 0.206895, 0.064943, 0.077037, 0.064961, 0.051118]"
NCc1nccn1Cc1sccc1Br,"[-0.660296, -0.009719, 0.233516, -0.457225, -0.043334, -0.135922, -0.042902, -0.033243, -0.060285, 0.099133, -0.165194, -0.157475, 0.039962, -0.085401, 0.284559, 0.285784, 0.084809, 0.077161, 0.115939, 0.118877, 0.107373, 0.101997, 0.160896, 0.14099]"
Clc1nc2ccccc2nc1SC1CCCNC1,"[-0.088035, 0.234099, -0.341383, 0.167386, -0.154494, -0.08295, -0.076778, -0.16363, 0.170763, -0.31523, 0.132327, -0.120867, 0.022696, -0.149918, -0.147255, 0.00583, -0.438593, -0.000597, 0.125897, 0.112446, 0.109373, 0.126867, 0.081009, 0.075112, 0.080937, 0.075656, 0.071596, 0.067598, 0.055857, 0.242999, 0.059475, 0.061806]"
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1nccs1,"[-0.365446, 0.123102, -0.285118, 0.594376, -0.534745, -0.253121, 0.280162, -0.406152, -0.351122, 0.312807, -0.411751, -0.277453, 0.569109, -0.542577, -0.283207, 0.121459, -0.363888, -0.011796, 0.174397, -0.348334, 0.036562, -0.228638, 0.026228, 0.115577, 0.112044, 0.115859, 0.06141, 0.063449, 0.12929, 0.140724, 0.13642, 0.302453, 0.125347, 0.137954, 0.142783, 0.062976, 0.062213, 0.114493, 0.11366, 0.113275, 0.103972, 0.110487, 0.16076]"
O=C1OC(C)(C)C(n2c(C(=O)OCC)cnc2)c2c1cccc2,"[-0.525299, 0.5877, -0.321162, 0.349969, -0.442692, -0.42545, -0.037087, -0.012381, -0.087051, 0.549228, -0.519351, -0.283319, 0.124055, -0.364886, -0.00343, -0.390409, 0.123718, 0.059972, -0.121169, -0.069075, -0.100988, -0.055131, -0.141973, 0.121877, 0.132543, 0.145583, 0.135739, 0.133612, 0.126892, 0.114908, 0.067486, 0.067486, 0.116276, 0.117786, 0.116129, 0.128695, 0.119556, 0.121064, 0.11424, 0.112869, 0.113471]"
CCC12CN3CC(CC)(CN(C1)C3c1c(C)[nH]c(=O)[nH]c1=O)C2=O,"[-0.328673, -0.110708, -0.016636, -0.088416, -0.226542, -0.076985, -0.016312, -0.112665, -0.327972, -0.070353, -0.238214, -0.076514, 0.203296, -0.296491, 0.348851, -0.414701, -0.435126, 0.695581, -0.620406, -0.498093, 0.55825, -0.542902, 0.388398, -0.447926, 0.105445, 0.095086, 0.103215, 0.074102, 0.07136, 0.083645, 0.087787, 0.085524, 0.088482, 0.074728, 0.074013, 0.10488, 0.095632, 0.104024, 0.07361, 0.081438, 0.084599, 0.078219, 0.054866, 0.147703, 0.134147, 0.147257, 0.345038, 0.356461]"
Cc1ccc(C)n1-c1sc2c(c1C(=O)O)CCN(C)C2,"[-0.391338, 0.180019, -0.27955, -0.283299, 0.189906, -0.395445, -0.113044, 0.106045, 0.03056, -0.034605, 0.041146, -0.190445, 0.68974, -0.551047, -0.523288, -0.179006, -0.024345, -0.171088, -0.226266, -0.048012, 0.119821, 0.114362, 0.138201, 0.132675, 0.132452, 0.118178, 0.11349, 0.136358, 0.418324, 0.093753, 0.100329, 0.07631, 0.049757, 0.077138, 0.100918, 0.100242, 0.065025, 0.086026]"
Cc1ccccc1C(C)NC(=O)C(C)Sc1nnnn1C(C)(C)C,"[-0.381356, 0.122846, -0.164618, -0.099022, -0.112938, -0.137951, -0.020202, 0.191309, -0.390013, -0.441273, 0.532625, -0.542253, -0.047732, -0.348353, -0.048054, 0.185422, -0.317878, -0.09229, -0.136132, 0.029532, 0.356549, -0.417919, -0.422894, -0.420518, 0.118558, 0.119369, 0.12312, 0.105113, 0.100864, 0.10455, 0.09702, 0.06894, 0.124853, 0.119565, 0.11374, 0.301947, 0.102764, 0.128337, 0.120365, 0.123375, 0.135177, 0.110327, 0.129585, 0.136869, 0.131186, 0.122787, 0.133775, 0.12673, 0.124194]"
O=C(OC1=CC(n2c(=O)[nH]c(=O)cc2)OC(C)C1=O)c1ccccc1,"[-0.49751, 0.578409, -0.273653, 0.150337, -0.226433, 0.286111, -0.211652, 0.655693, -0.579401, -0.488952, 0.601136, -0.552094, -0.359752, 0.123289, -0.326838, 0.155011, -0.379842, 0.331864, -0.395463, -0.072796, -0.08911, -0.097044, -0.067538, -0.098859, -0.079772, 0.16703, 0.081481, 0.357785, 0.165259, 0.118354, 0.071774, 0.12618, 0.128232, 0.12492, 0.118352, 0.113186, 0.110624, 0.113422, 0.118261]"
CCC(CN)Sc1nnnn1-c1ccccc1,"[-0.324129, -0.110717, -0.002138, 0.033513, -0.671447, -0.069465, 0.193031, -0.314443, -0.070926, -0.150576, 0.046981, 0.147582, -0.164847, -0.071166, -0.089778, -0.076443, -0.156474, 0.109599, 0.097376, 0.106624, 0.076206, 0.079377, 0.087465, 0.064791, 0.073972, 0.278529, 0.28997, 0.11835, 0.11163, 0.110064, 0.115159, 0.132329]"
Cc1nnsc1CN1C(=O)COc2ccccc21,"[-0.383531, 0.176522, -0.155481, -0.180953, 0.144764, -0.07229, -0.028489, -0.146535, 0.481873, -0.533189, -0.064832, -0.222201, 0.169954, -0.195062, -0.097685, -0.109121, -0.17201, 0.060319, 0.13526, 0.129947, 0.144722, 0.124217, 0.105303, 0.101283, 0.12344, 0.136606, 0.10965, 0.11201, 0.105508]"
OCc1ccc(N2CCC(N3CCCCC3)C2)nn1,"[-0.561371, 0.061739, 0.126669, -0.112727, -0.186168, 0.286546, -0.12014, -0.008856, -0.201487, 0.105553, -0.252385, -0.017649, -0.147459, -0.109387, -0.139944, -0.0293, -0.08585, -0.302459, -0.236347, 0.360293, 0.08564, 0.058553, 0.136885, 0.137927, 0.064642, 0.067108, 0.094536, 0.096504, 0.03832, 0.05469, 0.04827, 0.080802, 0.073579, 0.062206, 0.065603, 0.070872, 0.065002, 0.042049, 0.068393, 0.078722, 0.080426]"
N#Cc1ncn(Cc2sc3ccccc3c2Cl)n1,"[-0.383111, 0.255941, 0.263795, -0.402221, 0.114143, 0.16196, -0.067967, -0.06478, 0.03489, 0.025666, -0.130771, -0.085336, -0.098362, -0.115811, 0.002723, 0.03234, -0.06367, -0.319193, 0.127242, 0.117794, 0.135313, 0.124659, 0.11267, 0.113313, 0.108771]"
Cc1nc2c(s1)CC1C(C)(CO)C(O)CCC1(C)C2CC(=O)O,"[-0.391978, 0.258691, -0.396469, 0.126705, -0.039521, -0.039006, -0.178705, -0.054989, 0.042685, -0.383954, 0.065851, -0.551664, 0.205733, -0.569222, -0.198817, -0.180246, 0.138296, -0.392065, -0.045259, -0.307538, 0.710862, -0.568226, -0.558284, 0.144756, 0.135307, 0.135996, 0.098929, 0.083371, 0.064494, 0.109641, 0.106418, 0.108444, 0.078224, 0.035277, 0.364242, 0.05387, 0.37327, 0.081785, 0.090952, 0.082556, 0.081666, 0.111399, 0.112696, 0.113052, 0.069141, 0.125639, 0.128682, 0.417314]"
CS(=O)(=O)Nc1c(CN)cncc1OC1CC1,"[-0.536926, 1.258388, -0.562957, -0.588264, -0.543738, 0.112581, -0.029327, 0.028998, -0.677169, 0.01063, -0.31232, -0.046909, 0.133693, -0.232278, 0.160963, -0.272537, -0.26057, 0.18458, 0.190423, 0.178937, 0.320563, 0.081559, 0.072242, 0.279901, 0.275892, 0.089057, 0.100135, 0.070997, 0.13062, 0.129424, 0.120895, 0.132516]"
Cc1ccc(S(=O)(=O)C2(NC(=O)c3ccc(Cl)cc3)CC2)cc1,"[-0.38742, 0.186762, -0.14881, -0.06422, -0.115256, 0.992384, -0.585076, -0.568436, 0.099863, -0.433879, 0.554127, -0.565374, -0.047161, -0.085184, -0.160418, 0.155854, -0.122239, -0.146963, -0.079244, -0.23317, -0.248113, -0.071736, -0.148125, 0.119453, 0.117181, 0.128635, 0.11921, 0.108116, 0.327079, 0.111029, 0.133019, 0.126719, 0.123974, 0.143774, 0.14507, 0.139293, 0.137785, 0.120644, 0.120852]"
[O-][N+](=O)c1c(=O)oc2c(cccc2)c1N(CC)CC,"[-0.406588, 0.609671, -0.375754, -0.243675, 0.567584, -0.501861, -0.246299, 0.270787, -0.1111, -0.086805, -0.121023, -0.044803, -0.20668, 0.205095, -0.128516, 0.016364, -0.353976, 0.023803, -0.362629, 0.104073, 0.116129, 0.115117, 0.144409, 0.086002, 0.069631, 0.103576, 0.117109, 0.126616, 0.081231, 0.079714, 0.112502, 0.123829, 0.116467]"
CCC(=O)CSc1ccccc1Br,"[-0.305263, -0.211348, 0.519381, -0.477388, -0.277664, -0.077856, 0.013153, -0.106741, -0.092288, -0.066056, -0.13815, 0.07695, -0.106341, 0.094679, 0.109743, 0.114637, 0.089803, 0.103947, 0.130976, 0.129698, 0.119217, 0.114143, 0.116158, 0.126611]"
O=C=N[C@H]1CC[C@H](C[C@@H]2CC[C@@H](N=C=O)CC2)CC1,"[-0.403664, 0.581584, -0.448472, 0.221745, -0.193953, -0.15959, 0.034339, -0.195617, 0.028758, -0.152066, -0.189723, 0.212053, -0.445128, 0.580378, -0.40253, -0.188916, -0.155425, -0.156242, -0.190458, 0.054783, 0.084692, 0.084173, 0.07423, 0.075977, 0.045911, 0.066251, 0.073675, 0.05005, 0.073979, 0.077353, 0.083711, 0.084363, 0.056509, 0.083046, 0.083142, 0.074978, 0.076515, 0.076984, 0.076319, 0.083272, 0.083012]"
C1=NC2=NC=NC2C(NCCC2Nc3ccccc3O2)=N1,"[0.326211, -0.502072, 0.410246, -0.477137, 0.264988, -0.447221, -0.067965, 0.431317, -0.287684, 0.034363, -0.255773, 0.334637, -0.45901, 0.121599, -0.186431, -0.125024, -0.110502, -0.212236, 0.177447, -0.288265, -0.520624, 0.085749, 0.108045, 0.149903, 0.319036, 0.077682, 0.080026, 0.107298, 0.102847, 0.048253, 0.293015, 0.122288, 0.102433, 0.106107, 0.136456]"
COc1cc(OC2CC2)cnc1NS(C)(=O)=O,"[-0.131232, -0.186813, 0.150711, -0.318308, 0.21919, -0.247403, 0.16615, -0.264167, -0.270348, -0.060916, -0.353674, 0.274927, -0.571732, 1.298004, -0.526494, -0.613937, -0.591531, 0.11496, 0.101735, 0.103069, 0.130721, 0.068566, 0.133339, 0.119179, 0.129859, 0.122427, 0.107287, 0.335784, 0.1884, 0.177209, 0.195036]"
CC(C)N1C(=O)c2ccccc2C(C(=O)O)C1c1cccs1,"[-0.396131, 0.235612, -0.394985, -0.244598, 0.483568, -0.534032, -0.088719, -0.083825, -0.105339, -0.068668, -0.150768, 0.087096, -0.201678, 0.666203, -0.552338, -0.534139, 0.087495, -0.04241, -0.160462, -0.115932, -0.188554, 0.089061, 0.109669, 0.121611, 0.118295, 0.043482, 0.10247, 0.123947, 0.110405, 0.114563, 0.111686, 0.108679, 0.115787, 0.117369, 0.427766, 0.075511, 0.132693, 0.126344, 0.153266]"
FC(F)(F)Oc1ccc(-n2nnnc2Cl)cc1,"[-0.254061, 0.968884, -0.250075, -0.256638, -0.384442, 0.296434, -0.166983, -0.137256, 0.12376, 0.040421, -0.131136, -0.055677, -0.31951, 0.271374, 0.002991, -0.107093, -0.202219, 0.152923, 0.129756, 0.138589, 0.139958]"
N#Cc1c(SCC(N)=O)nc2c(c1C(F)(F)F)CCCC2,"[-0.40928, 0.269765, -0.03703, 0.178061, -0.016771, -0.282023, 0.652856, -0.70671, -0.587929, -0.360699, 0.264517, 0.025272, -0.137607, 0.764612, -0.227555, -0.244614, -0.238747, -0.172811, -0.120512, -0.122609, -0.198642, 0.145563, 0.137299, 0.34233, 0.36509, 0.092136, 0.098399, 0.081943, 0.077305, 0.078919, 0.079056, 0.105467, 0.10495]"
S=C(NC)C1c2c(ccc(C#N)c2)OC(C)(C)C1O,"[-0.527707, 0.304527, -0.250252, -0.184414, -0.128962, -0.038594, 0.232946, -0.196324, -0.0914, 0.018653, 0.282355, -0.469378, -0.113526, -0.273426, 0.314009, -0.430102, -0.415565, 0.139187, -0.516058, 0.309266, 0.106043, 0.109564, 0.124407, 0.096409, 0.140622, 0.127476, 0.127017, 0.133851, 0.1233, 0.134867, 0.128871, 0.122076, 0.127347, 0.066151, 0.366764]"
CC(C)C1NC2=CC(Br)=NC2NC1=O,"[-0.367993, 0.088832, -0.36556, 0.005679, -0.331579, 0.225135, -0.405619, 0.311839, -0.09775, -0.511877, 0.2395, -0.434704, 0.520877, -0.545042, 0.101703, 0.111447, 0.122352, 0.061636, 0.109249, 0.102309, 0.114521, 0.078211, 0.30176, 0.160854, 0.075905, 0.328315]"
O=NC(=C1NC(C)(C)Cc2c1cc(C)c(C)c2)C(=O)OCC,"[-0.321057, 0.040825, -0.216304, 0.268714, -0.345061, 0.352577, -0.416551, -0.418203, -0.255739, 0.101, -0.056942, -0.162252, 0.089953, -0.359508, 0.127886, -0.369653, -0.225512, 0.558665, -0.56133, -0.258662, 0.117785, -0.361145, 0.301473, 0.119032, 0.123545, 0.125308, 0.123068, 0.13199, 0.124473, 0.112258, 0.106608, 0.101554, 0.117008, 0.113633, 0.123077, 0.122076, 0.120488, 0.11956, 0.114755, 0.062694, 0.064088, 0.111935, 0.114877, 0.117014]"
COc1ccccc1C=NNC(=O)NN=Cc1ccccc1OC,"[-0.132181, -0.20281, 0.226511, -0.238618, -0.062086, -0.137797, -0.11296, -0.053243, 0.031537, -0.170228, -0.312531, 0.629004, -0.542529, -0.322777, -0.189554, 0.042756, -0.056923, -0.101594, -0.142262, -0.065733, -0.243032, 0.225292, -0.202165, -0.128474, 0.114209, 0.099329, 0.099994, 0.122508, 0.110003, 0.109117, 0.113483, 0.095181, 0.271119, 0.295337, 0.101393, 0.100476, 0.105575, 0.104669, 0.115987, 0.097313, 0.096575, 0.110129]"
Clc1ccc(-c2nn(C)c(=S)n2CC)cc1,"[-0.13118, 0.164074, -0.149458, -0.091005, 0.004507, 0.234022, -0.360629, 0.130823, -0.22533, 0.25518, -0.594953, -0.101499, 0.047979, -0.353284, -0.085659, -0.148255, 0.133974, 0.117154, 0.123295, 0.137988, 0.121512, 0.085171, 0.081674, 0.12296, 0.108144, 0.116054, 0.122519, 0.134219]"
NC1=NN2C(=NC3(CCCCC3)C3=C2CCCC3)N1,"[-0.686179, 0.527904, -0.485984, -0.052093, 0.437693, -0.593329, 0.267339, -0.189092, -0.119675, -0.12185, -0.123955, -0.179454, -0.113174, 0.100885, -0.163004, -0.114638, -0.123484, -0.139754, -0.459966, 0.350492, 0.349886, 0.075631, 0.076756, 0.065555, 0.068384, 0.060659, 0.066908, 0.060527, 0.064206, 0.074121, 0.079885, 0.084564, 0.085055, 0.07222, 0.068397, 0.066176, 0.070795, 0.073107, 0.074698, 0.343788]"
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Br)s1,"[-0.636505, 0.412848, -0.48888, 0.094591, 0.204187, -0.214663, -0.12487, -0.120694, 1.336076, -0.80654, -0.686458, -0.655358, -0.157015, -0.088699, -0.030229, -0.000137, 0.371958, 0.378303, 0.158244, 0.161671, 0.459167, 0.433003]"
COc1ccc(S(=O)(=O)NC(C(C)C)C(C)C)cc1OC,"[-0.139415, -0.176704, 0.160515, -0.214168, -0.0895, -0.111974, 1.16907, -0.579785, -0.59312, -0.591075, 0.115055, 0.070663, -0.362519, -0.356155, 0.085467, -0.361448, -0.364266, -0.189323, 0.158516, -0.194118, -0.130754, 0.102353, 0.101422, 0.113948, 0.131114, 0.124343, 0.300325, 0.049653, 0.052705, 0.104323, 0.100881, 0.103439, 0.104002, 0.107862, 0.102925, 0.047626, 0.106505, 0.101058, 0.101887, 0.104008, 0.106208, 0.105398, 0.138257, 0.095297, 0.092212, 0.097285]"
Cc1c(CNC(CO)CO)c(O)[nH]c(=O)c1C#N,"[-0.376888, 0.215107, -0.215215, 0.011571, -0.435521, 0.072568, 0.08352, -0.576536, 0.069186, -0.524463, 0.474024, -0.469596, -0.429352, 0.541919, -0.570417, -0.237801, 0.3106, -0.476622, 0.141834, 0.134515, 0.127894, 0.072513, 0.061137, 0.233565, 0.044738, 0.060293, 0.039422, 0.346072, 0.061703, 0.055229, 0.389241, 0.424663, 0.341095]"
Cn1c(-c2cccs2)cn2c3ccc(N)cc3nc12,"[-0.19358, -0.069249, 0.05569, -0.02812, -0.152509, -0.113978, -0.190308, 0.066172, -0.150544, -0.050964, 0.037399, -0.155203, -0.253966, 0.30088, -0.692085, -0.324314, 0.187693, -0.570114, 0.360925, 0.130185, 0.1122, 0.110423, 0.129305, 0.125758, 0.15381, 0.150489, 0.120469, 0.115476, 0.322433, 0.329369, 0.136259]"
CSc1nc2c(c(C(F)(F)F)c1C#N)CCc1occc1-2,"[-0.3477, -0.016777, 0.177876, -0.344911, 0.232908, 0.023093, -0.145498, 0.766127, -0.225325, -0.241929, -0.244755, -0.049009, 0.267682, -0.421865, -0.156913, -0.19313, 0.228956, -0.150029, 0.019498, -0.214058, -0.118864, 0.139796, 0.140255, 0.161297, 0.101378, 0.104084, 0.122406, 0.10942, 0.12431, 0.151679]"
Nc1cnoc1Cc1ccc(Br)cc1,"[-0.625706, 0.110947, -0.076779, -0.23238, -0.082711, 0.100897, -0.217022, 0.105768, -0.129714, -0.133882, 0.108801, -0.143891, -0.133378, -0.142889, 0.297745, 0.316335, 0.14976, 0.126809, 0.108513, 0.123227, 0.127643, 0.124051, 0.117854]"
Cc1ccn2c(NC(=O)c3c(-c4ccccc4)noc3C)nnc2c1,"[-0.375867, 0.194233, -0.213158, 0.038354, -0.06372, 0.357253, -0.459664, 0.577699, -0.518679, -0.292998, 0.172666, 0.040991, -0.109589, -0.090215, -0.091147, -0.091575, -0.121035, -0.257631, -0.071948, 0.308171, -0.415863, -0.317737, -0.325469, 0.270599, -0.2519, 0.126121, 0.125389, 0.12532, 0.135763, 0.118799, 0.324195, 0.109713, 0.109816, 0.106077, 0.1086, 0.11458, 0.147455, 0.150168, 0.158144, 0.148088]"
CSC(=O)C#CC(C)(C)N(C)CCc1ccccc1,"[-0.342981, -0.085373, 0.445517, -0.434061, -0.225186, -0.012069, 0.3092, -0.403984, -0.397852, -0.196944, -0.229823, -0.028889, -0.201151, 0.113503, -0.158273, -0.097245, -0.116108, -0.094633, -0.161417, 0.155413, 0.143542, 0.142829, 0.12848, 0.12132, 0.129484, 0.12208, 0.127071, 0.1292, 0.103303, 0.110352, 0.083021, 0.053891, 0.069212, 0.087999, 0.088751, 0.106871, 0.102222, 0.102465, 0.10152, 0.108742]"
CN(C(C)(C)C)S(=O)(=O)c1cccc(Cl)n1,"[-0.207206, -0.31548, 0.37329, -0.41875, -0.423692, -0.401377, 1.080677, -0.55566, -0.557149, 0.073846, -0.137223, -0.000608, -0.184233, 0.315277, -0.122595, -0.334377, 0.099588, 0.111671, 0.112805, 0.113944, 0.112799, 0.124118, 0.121649, 0.124043, 0.11625, 0.126505, 0.120453, 0.115045, 0.14134, 0.128302, 0.14675]"
O=C(O)CCn1c(=O)cc(C(F)F)c2cn(Cc3ccccc3)nc12,"[-0.558306, 0.715887, -0.568334, -0.310894, 0.009303, -0.15748, 0.515175, -0.55663, -0.280569, 0.018517, 0.43138, -0.215885, -0.216997, -0.128093, -0.105256, 0.195036, -0.094546, 0.070623, -0.135604, -0.090642, -0.100952, -0.088944, -0.153713, -0.409809, 0.249881, 0.421553, 0.131138, 0.141856, 0.086464, 0.098869, 0.146898, 0.047356, 0.139298, 0.116991, 0.103804, 0.105802, 0.107653, 0.105776, 0.104233, 0.109161]"
COC(=O)c1nc(-c2cccc(F)c2)[nH]c(=O)c1O,"[-0.132039, -0.244645, 0.594232, -0.501995, 0.00677, -0.414113, 0.370498, 0.024212, -0.156662, -0.050772, -0.225276, 0.312029, -0.1596, -0.244514, -0.389997, 0.47614, -0.553577, 0.107444, -0.436863, 0.108632, 0.108572, 0.115818, 0.118072, 0.116302, 0.14557, 0.152383, 0.343839, 0.409539]"
O=S(=O)(c1ccc2ccccc2c1)n1cncn1,"[-0.501687, 1.115426, -0.54039, -0.116734, -0.086346, -0.119237, 0.084672, -0.145423, -0.071916, -0.090876, -0.130549, 0.071015, -0.098674, -0.089046, 0.144127, -0.404718, 0.162934, -0.293179, 0.121077, 0.12586, 0.117078, 0.112466, 0.113916, 0.118314, 0.13162, 0.142692, 0.127577]"
CCCCNC1C(CC)C(CCC)C(C#N)(C#N)C1(C#N)C#N,"[-0.332031, -0.06515, -0.169998, 0.015305, -0.438771, 0.085723, -0.056636, -0.108561, -0.324367, -0.032299, -0.15308, -0.086243, -0.322457, 0.03712, 0.258015, -0.353306, 0.256726, -0.349351, 0.021692, 0.258012, -0.355085, 0.251256, -0.351112, 0.100216, 0.100627, 0.098895, 0.062857, 0.06458, 0.071176, 0.082581, 0.074716, 0.066443, 0.253267, 0.053032, 0.090565, 0.076194, 0.073577, 0.104183, 0.102435, 0.111233, 0.092441, 0.088613, 0.092285, 0.069857, 0.072999, 0.106971, 0.100626, 0.104233]"
Cc1cc(S(=O)(=O)N2CCCCCC2)cc(N)c1F,"[-0.360587, 0.070655, -0.182105, -0.086932, 1.108258, -0.574103, -0.575812, -0.312727, -0.00193, -0.141542, -0.127662, -0.125529, -0.139615, -0.008924, -0.219695, 0.202074, -0.642854, 0.115046, -0.131869, 0.123775, 0.122541, 0.12971, 0.119539, 0.082338, 0.067804, 0.072061, 0.071252, 0.063731, 0.063706, 0.067449, 0.060499, 0.081375, 0.078406, 0.078432, 0.057763, 0.13774, 0.32526, 0.332472]"
Cn1c(=O)c(C#N)cn(-c2ccccc2Cl)c1=O,"[-0.207777, -0.173834, 0.501384, -0.497358, -0.18543, 0.30646, -0.443694, 0.099569, -0.164305, 0.106544, -0.138516, -0.08394, -0.063822, -0.144834, 0.088008, -0.084184, 0.57306, -0.525391, 0.1285, 0.131311, 0.123551, 0.146882, 0.135165, 0.116165, 0.119004, 0.137481]"
BrCCNC1=CC(=O)C(NCCBr)=CC1=O,"[-0.166086, -0.099433, 0.024776, -0.295208, 0.187781, -0.40878, 0.403961, -0.490538, 0.186863, -0.294815, 0.024857, -0.09969, -0.16599, -0.408913, 0.403531, -0.490385, 0.123479, 0.123807, 0.08209, 0.081461, 0.296049, 0.136808, 0.296441, 0.081348, 0.081911, 0.123819, 0.123684, 0.137172]"
C=C=C([C@H](O)c1ccc(OC)cc1)n1nnc2ccccc12,"[-0.305994, 0.009654, 0.011662, 0.175129, -0.538145, 0.006944, -0.115455, -0.215713, 0.263048, -0.222465, -0.127524, -0.246432, -0.084536, 0.068932, -0.091975, -0.258488, 0.105068, -0.127513, -0.10779, -0.075767, -0.163939, 0.076888, 0.167593, 0.167536, 0.052749, 0.345425, 0.106376, 0.125527, 0.094958, 0.093357, 0.108228, 0.119581, 0.110437, 0.128517, 0.112765, 0.113361, 0.117997]"
COC(=O)CN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O,"[-0.127528, -0.246873, 0.5976, -0.515678, -0.143938, -0.31067, 0.089523, -0.208934, 0.156361, -0.139067, -0.150134, 0.157157, -0.376358, -0.156573, -0.15596, 0.346083, -0.385543, 0.136828, -0.194912, -0.003962, -0.262991, 1.143267, -0.567389, -0.585186, 0.107052, 0.115463, 0.105731, 0.112453, 0.129368, 0.069581, 0.112785, 0.115438, 0.107465, 0.117707, 0.118399, 0.117434, 0.110205, 0.119928, 0.093625, 0.126547, 0.125696]"
Cc1c(O)ccc2c1C(C(CO)c1ccccc1)NCC2,"[-0.347173, -0.001283, 0.257745, -0.492594, -0.262899, -0.140512, 0.037454, -0.056755, 0.119382, -0.102851, 0.101505, -0.548432, 0.077814, -0.136832, -0.088845, -0.117406, -0.096128, -0.153586, -0.467917, 0.035307, -0.195598, 0.113844, 0.114326, 0.106719, 0.395462, 0.122767, 0.108303, 0.055141, 0.076594, 0.036919, 0.066752, 0.339749, 0.102301, 0.098785, 0.101777, 0.101455, 0.108538, 0.249949, 0.037341, 0.072715, 0.084343, 0.085824]"
Cc1nc2c(c(N(C)CC3(CO)CC3)n1)Cc1ccccc1OC2,"[-0.432254, 0.488864, -0.491191, 0.208162, -0.105045, 0.320989, -0.156079, -0.21569, -0.058673, 0.080029, 0.071234, -0.540941, -0.257183, -0.25915, -0.490498, -0.174331, 0.013675, -0.137353, -0.111504, -0.093627, -0.203244, 0.199256, -0.271046, 0.010496, 0.133679, 0.136218, 0.139466, 0.099749, 0.112948, 0.097144, 0.086805, 0.064371, 0.036913, 0.070238, 0.367491, 0.117902, 0.109602, 0.11338, 0.104329, 0.094069, 0.100257, 0.106093, 0.102557, 0.107347, 0.13178, 0.098167, 0.074602]"
CC(=O)n1c(=O)[nH]c2cc(Br)ccc12,"[-0.487882, 0.634399, -0.492657, -0.267714, 0.643252, -0.547313, -0.429408, 0.18538, -0.238933, 0.119399, -0.134253, -0.163066, -0.150527, 0.092616, 0.165248, 0.164627, 0.154436, 0.353195, 0.14811, 0.129003, 0.122087]"
Cc1cccnc1CC(C)Nc1nc2nonc2nc1N(C)C,"[-0.368582, 0.068017, -0.106509, -0.153349, 0.084171, -0.377979, 0.205717, -0.256695, 0.228264, -0.393468, -0.364386, 0.309799, -0.432422, 0.233522, -0.281235, 0.078733, -0.250767, 0.213484, -0.362994, 0.255389, -0.125555, -0.219723, -0.224855, 0.121511, 0.122488, 0.115338, 0.110515, 0.118331, 0.085496, 0.110078, 0.098638, 0.061925, 0.121321, 0.114197, 0.123621, 0.285055, 0.095927, 0.116296, 0.111379, 0.112091, 0.108225, 0.10899]"
O=C1[C@]2(C)[C@H]([C@H]3[C@@H]([C@]4(CO)C(=CCCC4)[C@@H](O)C3)CC2)CC1,"[-0.488153, 0.473335, 0.039848, -0.365313, -0.04253, -0.025419, -0.041876, 0.064823, 0.066463, -0.520287, -0.049499, -0.146563, -0.115955, -0.123842, -0.16053, 0.224697, -0.56867, -0.23819, -0.153904, -0.166242, -0.153867, -0.273779, 0.120643, 0.117452, 0.113085, 0.061448, 0.05628, 0.054005, 0.037858, 0.046958, 0.367089, 0.094729, 0.072165, 0.073618, 0.067318, 0.068123, 0.072895, 0.072483, 0.028202, 0.371334, 0.08956, 0.083461, 0.074833, 0.079356, 0.073994, 0.075236, 0.080751, 0.076437, 0.116314, 0.119828]"
O=C1Nc2c(cccc2)C(=O)C1(c1ccccc1)C,"[-0.522611, 0.540121, -0.425313, 0.23784, -0.147459, -0.062745, -0.13051, -0.040982, -0.209093, 0.412302, -0.442732, -0.072319, 0.077793, -0.136946, -0.090317, -0.104567, -0.083331, -0.152253, -0.360404, 0.335373, 0.117043, 0.110482, 0.10882, 0.1287, 0.112988, 0.107881, 0.105977, 0.103525, 0.111231, 0.123563, 0.124225, 0.123718]"
CC(N)c1nnc(C2CCC(C)(C(=O)O)C2(C)C)o1,"[-0.396168, 0.1763, -0.710723, 0.330774, -0.307139, -0.313137, 0.358127, -0.118643, -0.138808, -0.161786, -0.002317, -0.366526, 0.65425, -0.557649, -0.551967, 0.191087, -0.396262, -0.401389, -0.235424, 0.116308, 0.118894, 0.118619, 0.077438, 0.292414, 0.296962, 0.095696, 0.083538, 0.083313, 0.082594, 0.085605, 0.121095, 0.119638, 0.124646, 0.424409, 0.118174, 0.113743, 0.110395, 0.124361, 0.119377, 0.120179]"
CC(=O)Oc1c(C)c2sc(=O)oc2c2ccccc12,"[-0.503231, 0.690665, -0.526806, -0.301305, 0.135372, 0.056627, -0.350114, -0.105067, -0.001098, 0.519653, -0.456664, -0.211027, 0.157571, 0.000852, -0.116488, -0.091273, -0.08751, -0.119632, -0.009481, 0.166866, 0.166369, 0.158267, 0.131117, 0.125731, 0.126806, 0.115422, 0.110996, 0.109579, 0.107803]"
COc1ccc2c(c1N1CCNCC1)OCCO2,"[-0.132499, -0.214812, 0.138302, -0.224065, -0.218941, 0.131276, 0.046455, -0.008677, -0.146582, -0.058026, -0.010807, -0.448838, 0.000714, -0.045968, -0.217012, 0.017326, 0.01563, -0.24568, 0.090037, 0.102126, 0.089882, 0.122922, 0.129161, 0.072391, 0.061684, 0.074719, 0.053789, 0.239301, 0.059895, 0.048351, 0.082457, 0.060399, 0.078005, 0.09155, 0.091368, 0.074165]"
CS(=O)(=O)CC(c1ccc(Cl)c(Cl)c1)C1CCNCC1,"[-0.524839, 1.19444, -0.618181, -0.629083, -0.352509, -0.02258, 0.080691, -0.131844, -0.133027, 0.086862, -0.106184, 0.098238, -0.10181, -0.189181, 0.022374, -0.196217, 0.029493, -0.450819, 0.020754, -0.191554, 0.194302, 0.174219, 0.175076, 0.13422, 0.155659, 0.072478, 0.113338, 0.132924, 0.131581, 0.055173, 0.071112, 0.075316, 0.061931, 0.060011, 0.235038, 0.050824, 0.064035, 0.076044, 0.081696]"
O1[C@@]23C(=C[C@](O)(C)[C@]1(O)CC[C@H]2C)CC(C)(C)C3,"[-0.393864, 0.24796, 0.027092, -0.26931, 0.271999, -0.56006, -0.398989, 0.408772, -0.578564, -0.239809, -0.134989, -0.002457, -0.356709, -0.222622, 0.248784, -0.388866, -0.389565, -0.264672, 0.120873, 0.366061, 0.120637, 0.127434, 0.122114, 0.380279, 0.088102, 0.109775, 0.080321, 0.081832, 0.054802, 0.107575, 0.109155, 0.100372, 0.097993, 0.092754, 0.109248, 0.105507, 0.10586, 0.106735, 0.101366, 0.107522, 0.103509, 0.096044]"
CCOC(=O)C=C(C)NS(=O)(=O)c1ccccc1,"[-0.365482, 0.125438, -0.309109, 0.626828, -0.56975, -0.480619, 0.419485, -0.435671, -0.5406, 1.16764, -0.564383, -0.547919, -0.120906, -0.077314, -0.090717, -0.056098, -0.086445, -0.074871, 0.11319, 0.112569, 0.114632, 0.05898, 0.060341, 0.146115, 0.151823, 0.148016, 0.135456, 0.343954, 0.124926, 0.12056, 0.108947, 0.118625, 0.122358]"
CCOC(=O)C(C)(O)CNC(=O)C1(C#N)CCCC1,"[-0.366131, 0.126105, -0.263292, 0.519178, -0.525223, 0.239349, -0.421921, -0.559669, -0.049331, -0.390158, 0.508062, -0.519097, 0.007558, 0.276549, -0.458492, -0.156942, -0.113942, -0.118789, -0.162513, 0.117379, 0.118378, 0.117845, 0.068678, 0.065639, 0.133916, 0.129526, 0.125671, 0.384251, 0.09762, 0.094235, 0.295752, 0.091398, 0.097679, 0.074672, 0.071734, 0.075379, 0.079924, 0.093051, 0.095969]"
O=C(N)C1=CN(c2ccccc2)C=C(C(=O)N)C1c1ccccc1,"[-0.608163, 0.591511, -0.685523, -0.173411, 0.017474, -0.040567, 0.163427, -0.180504, -0.072146, -0.114849, -0.073869, -0.184071, 0.011293, -0.167291, 0.596248, -0.603335, -0.6852, -0.013582, 0.05997, -0.168951, -0.083681, -0.102469, -0.079678, -0.132602, 0.309851, 0.351218, 0.117532, 0.128615, 0.107249, 0.108257, 0.110055, 0.126791, 0.116783, 0.349713, 0.30446, 0.070576, 0.106171, 0.10614, 0.10513, 0.106574, 0.104855]"
Cc1cc(NC(=O)NC(C)C2CCCO2)n(Cc2ccccc2)n1,"[-0.378441, 0.262366, -0.40755, 0.27173, -0.473164, 0.691379, -0.575092, -0.511404, 0.149442, -0.39, 0.158056, -0.18634, -0.155391, 0.074667, -0.32347, 0.057322, -0.085594, 0.073046, -0.132133, -0.085107, -0.103748, -0.088396, -0.16195, -0.419663, 0.12389, 0.125957, 0.122742, 0.165121, 0.283257, 0.29316, 0.062769, 0.114648, 0.122227, 0.112, 0.03452, 0.088867, 0.085796, 0.083013, 0.078577, 0.037115, 0.056649, 0.116632, 0.089813, 0.113302, 0.107272, 0.106881, 0.106562, 0.108664]"
CCN1CCC2(COCc3cnc(NCC4CC4)nc32)C1,"[-0.355903, 0.020475, -0.219068, -0.021973, -0.190586, 0.040957, 0.003464, -0.285107, 0.046723, -0.133897, 0.117552, -0.488132, 0.521216, -0.407743, 0.015615, -0.02839, -0.243733, -0.236818, -0.468023, 0.223017, -0.085663, 0.100595, 0.104808, 0.105441, 0.036082, 0.062392, 0.075376, 0.057411, 0.088414, 0.084581, 0.057117, 0.071551, 0.079121, 0.052807, 0.091277, 0.293437, 0.068942, 0.067907, 0.083234, 0.110283, 0.114014, 0.110509, 0.113532, 0.067847, 0.079342]"
Clc1cc2c(cc1)S(=O)(=O)c1c(n[nH]c1N)N2c1ccccc1,"[-0.119465, 0.190828, -0.256436, 0.224069, -0.201583, -0.041715, -0.18852, 1.122049, -0.590946, -0.605764, -0.447563, 0.290744, -0.367681, -0.221174, 0.435965, -0.660571, -0.17388, 0.178776, -0.153289, -0.08216, -0.101272, -0.081645, -0.162189, 0.136259, 0.130279, 0.139055, 0.327177, 0.352573, 0.348184, 0.123534, 0.110811, 0.107981, 0.110401, 0.127167]"
CCOC(=O)c1nc(N)c(=O)n(-c2ccccn2)n1,"[-0.365853, 0.123588, -0.271986, 0.555288, -0.506293, 0.21755, -0.478352, 0.382925, -0.587026, 0.365691, -0.487884, 0.029624, 0.305685, -0.208298, -0.024735, -0.162643, 0.102461, -0.351047, -0.309324, 0.118756, 0.118257, 0.117164, 0.06995, 0.072781, 0.359155, 0.358409, 0.128441, 0.118735, 0.120579, 0.088402]"
O=C1NN=C(c2cc(OC)c(OC)cc2)C(C)C1C,"[-0.552332, 0.527478, -0.269554, -0.25874, 0.153653, 0.035574, -0.244342, 0.159824, -0.195036, -0.128218, 0.137492, -0.18885, -0.133135, -0.218744, -0.14973, -0.00357, -0.358195, -0.069945, -0.34571, 0.304713, 0.130415, 0.090453, 0.092672, 0.095399, 0.097275, 0.109018, 0.096097, 0.121703, 0.11204, 0.079717, 0.113602, 0.113583, 0.109564, 0.099346, 0.113108, 0.111838, 0.111538]"
CC(C)C1C(C(=O)O)CC(=O)N1C1CCCCC1,"[-0.364214, 0.066527, -0.367022, 0.087021, -0.149422, 0.671059, -0.547957, -0.552406, -0.284399, 0.525634, -0.581867, -0.229593, 0.147906, -0.187463, -0.113956, -0.122365, -0.117328, -0.192439, 0.110718, 0.104947, 0.103508, 0.049595, 0.108341, 0.106086, 0.114401, 0.055164, 0.110522, 0.422328, 0.129251, 0.124265, 0.055466, 0.072515, 0.084183, 0.066135, 0.067951, 0.065276, 0.068288, 0.070607, 0.065499, 0.075295, 0.081945]"
CCc1nc2c(c(C)c(C)n2Cc2ccccn2)c(N)c1C,"[-0.313352, -0.130479, 0.20669, -0.454106, 0.240483, -0.216447, -0.027931, -0.333784, 0.118466, -0.374038, -0.102083, -0.08322, 0.236639, -0.177889, -0.035016, -0.159742, 0.093018, -0.382134, 0.253262, -0.639756, -0.116179, -0.337986, 0.097057, 0.098917, 0.093011, 0.080695, 0.078555, 0.105696, 0.108754, 0.113681, 0.12153, 0.128066, 0.119503, 0.103432, 0.098056, 0.118662, 0.11218, 0.115649, 0.082796, 0.316951, 0.318338, 0.103261, 0.113449, 0.107346]"
C=C(C)Cn1nnc(CN)c1-c1ccc(Br)o1,"[-0.396912, 0.186262, -0.382896, -0.096741, 0.12605, -0.152996, -0.279497, 0.076423, 0.03207, -0.67301, -0.046977, 0.173744, -0.207978, -0.229497, 0.200085, -0.059345, -0.179234, 0.142101, 0.143317, 0.12595, 0.118984, 0.118306, 0.09915, 0.110571, 0.084455, 0.078851, 0.284449, 0.279333, 0.158298, 0.166682]"
CCOc1ccccc1C(C)(NC(C)CC)C(N)=O,"[-0.362522, 0.111971, -0.228238, 0.229102, -0.241199, -0.076418, -0.13722, -0.108447, -0.068635, 0.173017, -0.383437, -0.491578, 0.220825, -0.38028, -0.140434, -0.321885, 0.569349, -0.695011, -0.579874, 0.11945, 0.112748, 0.117076, 0.062099, 0.055696, 0.1131, 0.103291, 0.102281, 0.101286, 0.109476, 0.12422, 0.111546, 0.236478, 0.033047, 0.108048, 0.105878, 0.107709, 0.065783, 0.061755, 0.096403, 0.093536, 0.098553, 0.346218, 0.325233]"
NCC(Nc1ccccc1Cl)c1ccccc1Cl,"[-0.673723, 0.014322, 0.101141, -0.45053, 0.166495, -0.172504, -0.092119, -0.102359, -0.15319, 0.068704, -0.111528, -0.011594, -0.117172, -0.096099, -0.08001, -0.160759, 0.107379, -0.107986, 0.284014, 0.264426, 0.036398, 0.069574, 0.057293, 0.248929, 0.116248, 0.10646, 0.109226, 0.123071, 0.112603, 0.10591, 0.112105, 0.125275]"
COc1cc(Cl)c(C)cc1-n1c(=O)c(N)c(C)n1C,"[-0.131763, -0.186995, 0.207915, -0.29913, 0.119234, -0.118941, 0.087369, -0.362485, -0.180878, 0.053849, -0.147343, 0.405569, -0.544487, 0.002305, -0.6107, 0.094782, -0.366704, -0.057459, -0.238789, 0.10411, 0.100432, 0.112598, 0.135566, 0.11698, 0.124735, 0.116376, 0.130179, 0.307041, 0.303644, 0.128215, 0.135527, 0.131087, 0.099379, 0.113499, 0.115282]"
O=C(O)c1cc(OCc2ccc3ccccc3n2)cs1,"[-0.520297, 0.656318, -0.531978, -0.159244, -0.254374, 0.260411, -0.219532, -0.003729, 0.245942, -0.190255, -0.073143, 0.019443, -0.130614, -0.100825, -0.079922, -0.170836, 0.210512, -0.419836, -0.310584, 0.159872, 0.410401, 0.148782, 0.090691, 0.08807, 0.125032, 0.119672, 0.107927, 0.109626, 0.110595, 0.121373, 0.180502]"
CCCC(C(=O)O)n1cc(C(F)(F)F)cc(Cl)c1=O,"[-0.32247, -0.070729, -0.17984, -0.013283, 0.642943, -0.544324, -0.524397, -0.080418, 0.054327, -0.218712, 0.772631, -0.248871, -0.250743, -0.2544, -0.079094, 0.007387, -0.073142, 0.440306, -0.508933, 0.104847, 0.101573, 0.099676, 0.064444, 0.064608, 0.09918, 0.102078, 0.116526, 0.428657, 0.12258, 0.147595]"
O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1c1ccccc1,"[-0.560506, 0.646854, -0.479473, 0.052174, -0.183962, -0.044625, -0.061081, -0.299715, 0.165311, -0.197946, -0.102732, -0.132251, -0.130931, -0.041847, 0.494194, -0.487797, -0.282831, 0.208379, -0.177853, -0.084826, -0.109888, -0.084915, -0.174564, 0.313325, 0.091431, 0.101916, 0.107302, 0.122276, 0.327525, 0.11925, 0.100808, 0.10303, 0.10474, 0.128945, 0.109017, 0.105694, 0.107885, 0.127684]"
Cc1nc2c(s1)CC(O)c1c(C(=O)O)noc1-2,"[-0.397893, 0.274119, -0.378579, 0.06887, 0.004149, 0.006496, -0.233035, 0.257522, -0.548815, -0.148272, -3.1e-05, 0.64699, -0.497729, -0.516403, -0.229853, -0.013479, 0.161804, 0.143394, 0.143827, 0.152684, 0.123537, 0.119701, 0.075693, 0.372435, 0.412868]"
Cn1ncnc1C(O)(CC(=O)O)C(F)(F)C(F)(F)F,"[-0.240975, 0.189085, -0.347772, 0.143959, -0.442033, 0.171646, 0.210237, -0.53849, -0.389065, 0.708272, -0.554003, -0.520073, 0.267937, -0.168613, -0.166497, 0.646784, -0.208782, -0.218229, -0.205188, 0.131005, 0.129563, 0.123292, 0.1241, 0.388149, 0.162182, 0.172563, 0.430946]"
CCOC(=O)C1CC(C#N)C(O)C1NC(=O)OC(C)(C)C,"[-0.365746, 0.120907, -0.268084, 0.590651, -0.541653, -0.157708, -0.169372, -0.035016, 0.317223, -0.483877, 0.192562, -0.579714, 0.095466, -0.513386, 0.738059, -0.566975, -0.36269, 0.454319, -0.42414, -0.437212, -0.437894, 0.118819, 0.116173, 0.117194, 0.069967, 0.069035, 0.117276, 0.101758, 0.097513, 0.108398, 0.045147, 0.366309, 0.074487, 0.307169, 0.122527, 0.122596, 0.12373, 0.12627, 0.124514, 0.126692, 0.126535, 0.12403, 0.12814]"
Fc1ccc(-c2c(=O)on(C(=O)NCC)c2-c2ccncc2)cc1,"[-0.167207, 0.304727, -0.226935, -0.095469, 0.078035, -0.198992, 0.536764, -0.497438, -0.213683, -0.077408, 0.600369, -0.550606, -0.432106, 0.096806, -0.359307, 0.132825, 0.094589, -0.16602, 0.104611, -0.342742, 0.104417, -0.162539, -0.095466, -0.226594, 0.146336, 0.108475, 0.320463, 0.081033, 0.060736, 0.111739, 0.113967, 0.119997, 0.127375, 0.088109, 0.090078, 0.127621, 0.117327, 0.146113]"
COc1ccc(OC)c(CC(=CC(=O)O)C(C)C)c1,"[-0.12939, -0.221547, 0.239422, -0.227349, -0.214316, 0.173676, -0.20748, -0.133341, 0.040662, -0.207445, 0.176766, -0.376118, 0.703795, -0.591907, -0.53229, 0.074535, -0.358989, -0.354509, -0.243487, 0.107343, 0.092565, 0.092387, 0.117799, 0.119809, 0.093826, 0.108437, 0.094909, 0.102509, 0.103058, 0.139351, 0.411802, 0.057264, 0.106699, 0.104189, 0.104788, 0.104904, 0.104872, 0.097186, 0.125618]"
Cc1c(C(=O)NCc2cccnc2N(C)C)n(C)c2c(C)cccc12,"[-0.344101, 0.009046, -0.0883, 0.514787, -0.559727, -0.397319, 0.000937, -0.047672, -0.076811, -0.16831, 0.091069, -0.391902, 0.272726, -0.15472, -0.218788, -0.217536, 0.011359, -0.219617, 0.048504, 0.085506, -0.363627, -0.176157, -0.130144, -0.138716, -0.048862, 0.105717, 0.11214, 0.122792, 0.29654, 0.094391, 0.078645, 0.110994, 0.118621, 0.082874, 0.100396, 0.080423, 0.105887, 0.101336, 0.091086, 0.10589, 0.127892, 0.111701, 0.103379, 0.114216, 0.118503, 0.114495, 0.103943, 0.101768, 0.104744]"
CCCC(C)C(=O)c1cc2c(cc1Br)NC(=O)CO2,"[-0.326462, -0.072, -0.153113, -0.05397, -0.339628, 0.434999, -0.440004, -0.070284, -0.201183, 0.166247, 0.145577, -0.226239, 0.071323, -0.094239, -0.404951, 0.550279, -0.544108, -0.075418, -0.213357, 0.101351, 0.0997, 0.095959, 0.063787, 0.063286, 0.06525, 0.079646, 0.07034, 0.109353, 0.117787, 0.116727, 0.144643, 0.143631, 0.343643, 0.125462, 0.105966]"
S1C(SCC(=O)OC)=C(C#N)C(=O)NC12CCCCC2,"[-0.051401, 0.013901, 0.0514, -0.307906, 0.623806, -0.522765, -0.238306, -0.123191, -0.164838, 0.307089, -0.444981, 0.557883, -0.546085, -0.47923, 0.273099, -0.204218, -0.116338, -0.128677, -0.120898, -0.214825, 0.172003, 0.154865, 0.108008, 0.116489, 0.104819, 0.324962, 0.107901, 0.098853, 0.081465, 0.075862, 0.07132, 0.074209, 0.081637, 0.066596, 0.104122, 0.093372]"
COc1cccc(C(=N)N)c1OCc1nccn1C,"[-0.129977, -0.189143, 0.17255, -0.199804, -0.085595, -0.152539, -0.103603, 0.501299, -0.740577, -0.679499, 0.098031, -0.243573, -0.01628, 0.20418, -0.43007, -0.04588, -0.13813, 0.044753, -0.229007, 0.100572, 0.093436, 0.088197, 0.129749, 0.109352, 0.110954, 0.311879, 0.323095, 0.33324, 0.075927, 0.110802, 0.116786, 0.131537, 0.098596, 0.12627, 0.102472]"
Cc1ccsc1C(N)C1CCCc2ccccc21,"[-0.35399, 0.095204, -0.182617, -0.202277, 0.038042, -0.08609, 0.165481, -0.689356, -0.054122, -0.153368, -0.110045, -0.168425, 0.07267, -0.163593, -0.110432, -0.109472, -0.158524, 0.030691, 0.119677, 0.110208, 0.11353, 0.122789, 0.147577, 0.037136, 0.275161, 0.28581, 0.073721, 0.071733, 0.072315, 0.067199, 0.069783, 0.080764, 0.084702, 0.105827, 0.101498, 0.102071, 0.098723]"
S(c1ccccc1)c1n(OCOC(=O)C)c(=O)[nH]c(=O)c1C,"[-0.060434, 0.064433, -0.128795, -0.089219, -0.087195, -0.08663, -0.123149, 0.098572, -0.04846, -0.176724, 0.198185, -0.334852, 0.691824, -0.541063, -0.50307, 0.615154, -0.55258, -0.483625, 0.546436, -0.527665, -0.080429, -0.343847, 0.111933, 0.112725, 0.107412, 0.112116, 0.113086, 0.098438, 0.083719, 0.153783, 0.168838, 0.159961, 0.362348, 0.119847, 0.119442, 0.129487]"
CCCNC(=O)C1CCCN(C(=O)C2N=C(C)C(C)=C2C)C1,"[-0.325944, -0.105444, 0.036783, -0.428899, 0.533696, -0.570902, -0.115954, -0.142881, -0.13654, -0.018087, -0.179727, 0.483049, -0.555799, -0.022179, -0.46557, 0.303383, -0.397325, -0.031398, -0.339472, 0.084993, -0.365446, -0.037149, 0.103394, 0.097102, 0.100389, 0.073602, 0.065782, 0.08015, 0.05988, 0.291265, 0.085038, 0.078974, 0.075537, 0.088324, 0.080335, 0.069253, 0.060951, 0.103308, 0.133623, 0.132395, 0.132408, 0.113554, 0.11774, 0.115608, 0.113513, 0.130252, 0.121466, 0.096612, 0.076355]"
CC(C)(Br)C1OCc2ccccc2CO1,"[-0.399236, 0.231753, -0.397765, -0.222846, 0.279779, -0.309589, 0.037156, 0.023153, -0.144733, -0.098557, -0.093361, -0.143773, 0.023384, 0.03185, -0.308366, 0.127051, 0.126757, 0.125649, 0.126721, 0.125848, 0.125785, 0.033634, 0.081444, 0.058243, 0.106123, 0.104773, 0.101955, 0.103614, 0.058609, 0.084945]"
O(c1c(C)cc2c(c1)[C@](O)(C)[C@H](O)C=C2C(C)C)C,"[-0.196865, 0.19724, 0.048412, -0.354673, -0.189468, -0.012592, 0.011753, -0.266887, 0.305687, -0.57308, -0.421711, 0.184755, -0.568424, -0.263969, 0.043059, 0.091805, -0.360831, -0.355876, -0.133802, 0.11373, 0.116789, 0.113536, 0.103549, 0.119609, 0.380437, 0.116624, 0.117221, 0.123237, 0.035, 0.386666, 0.106712, 0.052735, 0.101911, 0.106669, 0.1045, 0.101034, 0.105055, 0.106119, 0.107303, 0.099186, 0.097843]"
CCCC(=O)Nc1sc2c(c1C#N)CC(C(C)C)OC2,"[-0.329297, -0.052914, -0.276714, 0.598323, -0.531754, -0.401856, 0.167013, 0.032313, -0.090048, 0.047377, -0.150354, 0.301554, -0.461078, -0.234114, 0.165997, 0.067789, -0.36081, -0.358488, -0.276424, 0.04785, 0.101108, 0.104057, 0.101378, 0.075501, 0.074743, 0.116878, 0.119469, 0.332469, 0.108048, 0.106793, 0.033262, 0.051877, 0.105082, 0.098128, 0.104464, 0.10586, 0.099125, 0.105709, 0.089574, 0.062106]"
O1c2c(ccc(C3C(C#N)=C(N)OC4NN=C(C)C34)c2)OC1,"[-0.259544, 0.163713, 0.14986, -0.193956, -0.155192, 0.073108, -0.00527, -0.294429, 0.302938, -0.511627, 0.4512, -0.654886, -0.296317, 0.275626, -0.308656, -0.302134, 0.265659, -0.392154, -0.161338, -0.249767, -0.259368, 0.225925, 0.136312, 0.10568, 0.073058, 0.359391, 0.353739, 0.05139, 0.273627, 0.130846, 0.132275, 0.133549, 0.102321, 0.135829, 0.076317, 0.072276]"
O=C1OC2(O)C(=C1C)CC1C(O)(C(C)=C2)CCC1C,"[-0.511877, 0.568739, -0.388788, 0.481645, -0.581819, -0.004726, -0.052422, -0.32834, -0.16062, -0.086996, 0.274543, -0.5526, 0.122321, -0.362952, -0.320387, -0.226783, -0.16003, 0.056969, -0.367911, 0.403875, 0.125166, 0.11983, 0.126691, 0.105018, 0.091797, 0.075193, 0.354681, 0.113541, 0.124015, 0.11341, 0.129485, 0.090947, 0.096493, 0.082558, 0.075649, 0.052557, 0.112886, 0.110802, 0.09744]"
CCN1C(=N)[C@H](C2CCOCC2)N=C1C(C)(C)C,"[-0.355612, 0.040366, -0.19347, 0.38428, -0.719202, 0.023031, 0.024875, -0.208802, 0.076397, -0.312401, 0.074943, -0.20157, -0.471244, 0.296973, 0.207062, -0.378672, -0.3726, -0.383019, 0.102233, 0.116406, 0.115126, 0.075678, 0.064527, 0.304569, 0.087356, 0.065482, 0.081262, 0.077847, 0.064392, 0.038253, 0.058984, 0.036264, 0.091342, 0.078658, 0.116072, 0.105126, 0.116376, 0.108584, 0.112185, 0.108555, 0.117566, 0.115524, 0.1103]"
Cc1sc2[nH]c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1C,"[-0.348343, 0.008829, -0.005186, 0.176456, -0.405304, 0.642261, -0.559762, -0.303006, 0.222834, -0.405633, -0.399801, 0.614567, -0.547969, -0.535725, 0.525568, -0.484039, -0.2512, 0.086461, -0.349838, 0.1245, 0.126354, 0.129528, 0.360539, 0.127677, 0.129413, 0.131158, 0.136379, 0.125803, 0.133035, 0.430644, 0.124201, 0.11508, 0.12452]"
OC1COC(NCCc2ccccc2)C(O)C1O,"[-0.547116, 0.170016, -0.003641, -0.336452, 0.238022, -0.478603, 0.029669, -0.195382, 0.109104, -0.15052, -0.093731, -0.115028, -0.095253, -0.15795, 0.101518, -0.552737, 0.143843, -0.562081, 0.373806, 0.036586, 0.068388, 0.062155, 0.034145, 0.263746, 0.050984, 0.070383, 0.08781, 0.084615, 0.100317, 0.102477, 0.101409, 0.101888, 0.106707, 0.05316, 0.351846, 0.058912, 0.386986]"
CC(=C/C(=O)O)/C=C/[C@@]1(O)C(C=O)=CC(=O)CC1(C)C,"[-0.385366, 0.268491, -0.37767, 0.699426, -0.579576, -0.554512, -0.1107, -0.20265, 0.268927, -0.543298, -0.005095, 0.353416, -0.397686, -0.255845, 0.511082, -0.493859, -0.311487, 0.176485, -0.386902, -0.378579, 0.139416, 0.127186, 0.135561, 0.147152, 0.421583, 0.117843, 0.121397, 0.37481, 0.053794, 0.142193, 0.117666, 0.130032, 0.113161, 0.109591, 0.1215, 0.115661, 0.114207, 0.102647]"
CCc1nc(-c2ccc(Cl)c(F)c2)c(N)n1N,"[-0.308439, -0.149451, 0.232612, -0.447657, -0.041004, 0.105656, -0.15917, -0.131078, 0.011825, -0.117151, 0.242751, -0.146018, -0.256776, 0.236817, -0.651532, 0.012978, -0.530789, 0.103549, 0.107778, 0.106079, 0.087556, 0.088079, 0.10798, 0.127251, 0.144046, 0.326599, 0.309231, 0.298401, 0.289878]"
CN1C(=O)COC2CN(S(=O)(=O)c3cccs3)CC12,"[-0.212146, -0.142596, 0.468857, -0.561135, -0.071101, -0.287422, 0.129689, -0.064836, -0.294664, 1.10347, -0.547526, -0.56051, -0.223706, -0.085894, -0.108526, -0.159151, 0.160785, -0.062163, 0.033742, 0.111419, 0.105528, 0.124511, 0.118215, 0.097262, 0.055422, 0.095673, 0.086565, 0.144357, 0.138316, 0.164402, 0.095129, 0.072707, 0.075325]"
C#CCn1c(-c2ccccc2F)c(C(=O)O)sc1=O,"[-0.346915, -0.003016, 0.020606, -0.127578, 0.190655, -0.093554, -0.092212, -0.118455, -0.054113, -0.227334, 0.27677, -0.157396, -0.250556, 0.672171, -0.570535, -0.546895, 0.010717, 0.438848, -0.496286, 0.259594, 0.134682, 0.121227, 0.126889, 0.119178, 0.120338, 0.152664, 0.440508]"
Cc1ccc2nc3c(c(C(=O)NC(C)C(N)=O)c2c1)CCCC3,"[-0.372644, 0.167361, -0.149157, -0.155319, 0.19293, -0.421841, 0.241822, 0.013044, -0.105189, 0.539561, -0.546351, -0.430199, 0.093702, -0.376698, 0.581252, -0.699934, -0.57242, 0.009025, -0.20751, -0.160556, -0.115117, -0.110093, -0.19528, 0.117995, 0.121076, 0.121048, 0.112677, 0.118332, 0.305659, 0.082185, 0.129711, 0.12017, 0.120258, 0.346768, 0.336811, 0.098421, 0.088615, 0.090734, 0.069158, 0.072785, 0.070117, 0.068674, 0.092666, 0.095752]"
Cc1cn(C2c3ccccc3C3(CCNCC3)C2O)cn1,"[-0.379025, 0.218155, -0.23806, 0.013763, 0.027694, -0.002334, -0.12834, -0.103984, -0.100174, -0.13983, 0.020172, 0.052729, -0.191778, 0.033307, -0.446902, 0.016539, -0.207816, 0.152301, -0.52408, 0.114277, -0.483699, 0.122741, 0.117448, 0.118779, 0.133719, 0.082663, 0.109252, 0.104214, 0.103015, 0.101767, 0.074754, 0.091528, 0.045368, 0.04917, 0.238149, 0.068826, 0.052348, 0.08213, 0.081427, 0.038086, 0.374309, 0.107393]"
ClC(Cl)=C(Cl)/C([N+]([O-])=O)=C1\N(C)CCN1,"[-0.047064, 0.09596, -0.041376, 0.025998, -0.085694, -0.227679, 0.597232, -0.468873, -0.438242, 0.322746, -0.116963, -0.218097, -0.040298, 0.019992, -0.356517, 0.10364, 0.127021, 0.096434, 0.087388, 0.084827, 0.080193, 0.078536, 0.320835]"
Nc1c(C(=O)O)nn2cc(Br)cnc12,"[-0.600363, 0.166228, -0.120641, 0.631657, -0.535033, -0.528547, -0.33208, 0.183743, -0.030987, 0.016612, -0.074659, 0.059653, -0.298788, 0.119684, 0.333312, 0.334476, 0.413114, 0.155322, 0.107295]"
O=C(O)C1(c2ccccc2Br)COC1,"[-0.554804, 0.651788, -0.533153, -0.070845, 0.022737, -0.122004, -0.090051, -0.077499, -0.136898, 0.058798, -0.100281, 0.021272, -0.303421, 0.032485, 0.424734, 0.113173, 0.111823, 0.114569, 0.124281, 0.080497, 0.073367, 0.082332, 0.0771]"
CS(=O)(=O)c1sc(Cl)c2c1C(=O)CCC2,"[-0.532724, 1.16229, -0.57879, -0.578931, -0.185911, 0.126337, -0.006402, -0.030201, 0.035375, -0.075506, 0.473508, -0.453346, -0.253297, -0.103442, -0.154104, 0.180406, 0.180099, 0.205604, 0.115328, 0.119457, 0.081296, 0.085234, 0.097498, 0.090222]"
C#CCC1(C(=O)NC2CCc3ccccc32)CCC1,"[-0.404808, 0.058318, -0.148496, 0.043001, 0.513969, -0.590457, -0.437937, 0.131687, -0.179188, -0.158482, 0.070664, -0.1555, -0.100592, -0.110799, -0.136874, -0.011816, -0.187543, -0.125615, -0.170866, 0.248608, 0.09947, 0.120431, 0.302352, 0.06515, 0.08981, 0.082269, 0.086091, 0.085786, 0.10899, 0.104202, 0.105266, 0.108215, 0.084783, 0.084861, 0.078116, 0.072954, 0.082838, 0.09114]"
NC1CCC1NS(=O)(=O)c1ccc(Cl)s1,"[-0.727148, 0.184291, -0.206372, -0.196084, 0.130471, -0.563112, 1.18491, -0.608755, -0.591626, -0.218263, -0.054559, -0.171447, 0.069554, -0.037051, 0.138266, 0.303822, 0.305179, 0.056146, 0.081805, 0.086629, 0.08925, 0.075976, 0.048454, 0.302705, 0.154141, 0.162818]"
CCOC1CN(S(=O)(=O)c2cccs2)C2COCC12,"[-0.364247, 0.117997, -0.310143, 0.161557, -0.064688, -0.328364, 1.113983, -0.548898, -0.540527, -0.22206, -0.088518, -0.109684, -0.169453, 0.155726, 0.085604, 0.002559, -0.304487, 0.028347, -0.126218, 0.11336, 0.111467, 0.114937, 0.045015, 0.046155, 0.048267, 0.073569, 0.100183, 0.134526, 0.136516, 0.162816, 0.04785, 0.075096, 0.071963, 0.071014, 0.05985, 0.098929]"
NCc1nnn(Cc2ccccc2F)c1C1CCCO1,"[-0.675494, 0.035261, 0.059839, -0.285159, -0.178452, 0.098913, -0.066555, -0.054792, -0.104905, -0.114312, -0.061651, -0.226393, 0.24388, -0.156136, -0.030735, 0.187115, -0.1912, -0.151315, 0.069443, -0.304712, 0.282362, 0.278655, 0.076422, 0.068825, 0.120369, 0.099644, 0.116445, 0.112407, 0.109941, 0.14196, 0.038901, 0.088015, 0.094625, 0.090941, 0.081395, 0.049658, 0.056796]"
CN(C)CC1C2c3ccccc3C(c3ccccc32)C1CO,"[-0.225641, -0.125884, -0.228869, -0.063976, -0.039938, -0.073186, 0.040558, -0.149298, -0.105362, -0.109898, -0.147575, 0.030603, -0.075589, 0.039692, -0.150848, -0.109343, -0.109261, -0.143998, 0.040247, -0.075271, 0.087306, -0.551061, 0.097713, 0.073452, 0.09772, 0.075666, 0.097154, 0.09468, 0.051896, 0.070216, 0.060825, 0.076221, 0.110617, 0.098376, 0.100322, 0.105272, 0.074758, 0.108189, 0.100185, 0.100822, 0.107384, 0.068569, 0.042668, 0.072079, 0.361808]"
COc1cccc(OC)c1C1NCCc2cccc(O)c21,"[-0.131156, -0.197651, 0.233242, -0.284274, -0.052538, -0.282072, 0.235177, -0.17278, -0.126163, -0.172166, 0.147134, -0.45024, 0.026236, -0.188463, 0.101949, -0.207902, -0.076873, -0.273814, 0.281939, -0.487036, -0.108402, 0.094292, 0.095158, 0.10643, 0.113223, 0.104123, 0.111935, 0.09284, 0.093255, 0.101641, 0.047928, 0.247007, 0.033111, 0.058921, 0.089739, 0.08697, 0.100855, 0.097919, 0.118732, 0.391773]"
CCOC(=O)c1cc(C)n(N(C)c2cc(C(F)(F)F)ccn2)c1C,"[-0.366967, 0.122988, -0.287333, 0.589253, -0.568407, -0.229556, -0.278463, 0.153827, -0.374902, -0.006079, -0.03626, -0.254474, 0.300652, -0.220741, -0.056883, 0.760569, -0.25108, -0.247412, -0.244366, -0.173725, 0.124579, -0.366383, 0.192618, -0.39491, 0.112711, 0.11425, 0.11394, 0.061426, 0.060936, 0.139162, 0.117109, 0.141513, 0.118596, 0.108064, 0.137335, 0.117528, 0.136604, 0.13399, 0.100428, 0.147271, 0.126971, 0.125621]"
Clc1c(OC)cc2[nH]c3c(c(=O)c2c1)CC(F)(F)CC3,"[-0.09625, 0.027905, 0.225122, -0.237355, -0.12954, -0.303017, 0.231097, -0.339211, 0.213209, -0.140951, 0.376658, -0.516269, -0.118116, -0.125859, -0.29846, 0.563893, -0.244697, -0.254386, -0.281719, -0.177124, 0.091474, 0.08708, 0.112267, 0.155249, 0.32517, 0.132844, 0.128625, 0.128423, 0.123358, 0.122753, 0.108295, 0.109532]"
O=C(O)C1CCCc2sc(-c3nccs3)nc21,"[-0.556751, 0.682143, -0.554305, -0.155149, -0.139635, -0.115837, -0.143822, -0.028133, 0.051607, 0.120463, 0.117036, -0.339057, 0.042609, -0.222702, 0.109654, -0.361966, 0.145851, 0.419541, 0.1092, 0.090175, 0.086349, 0.078896, 0.08523, 0.097278, 0.096437, 0.117776, 0.167113]"
COc1ccc(CC#N)c(Br)c1OC,"[-0.13485, -0.182944, 0.158068, -0.218623, -0.146641, 0.050396, -0.193444, 0.330998, -0.47844, -0.043669, -0.085849, 0.116322, -0.178904, -0.123004, 0.099443, 0.112494, 0.100145, 0.127092, 0.119676, 0.133925, 0.146515, 0.100263, 0.094866, 0.096167]"
S=C(NC(=Nc1nc2c(c(C)n1)cc(C)cc2)N)NCC,"[-0.564224, 0.440396, -0.45226, 0.642705, -0.632207, 0.558892, -0.495969, 0.237833, -0.088732, 0.339969, -0.41027, -0.471487, -0.183399, 0.150249, -0.372559, -0.123875, -0.164717, -0.658047, -0.354834, 0.085671, -0.361063, 0.319394, 0.133198, 0.136787, 0.137306, 0.105394, 0.11836, 0.119106, 0.119309, 0.112244, 0.123782, 0.347455, 0.327499, 0.304273, 0.06326, 0.062678, 0.111938, 0.111574, 0.124371]"
C#CCN1C(=O)CSc2nnc(COc3cccc(OC)c3)n21,"[-0.328672, -0.004452, -0.016551, -0.079036, 0.504831, -0.478694, -0.2867, 0.024676, 0.146945, -0.268812, -0.280439, 0.207163, -0.010211, -0.236949, 0.289698, -0.275314, -0.033498, -0.283188, 0.284926, -0.212945, -0.134076, -0.343514, -0.010181, 0.243274, 0.123902, 0.127202, 0.161145, 0.176989, 0.083588, 0.109712, 0.121435, 0.103993, 0.11819, 0.109326, 0.096664, 0.096014, 0.153559]"
CC(C)(C)OC(=O)NC(CO)c1cc2ccccc2o1,"[-0.441046, 0.454299, -0.441201, -0.423609, -0.36735, 0.730922, -0.569979, -0.502191, 0.074352, 0.073058, -0.572875, 0.179235, -0.302598, 0.016069, -0.130688, -0.126943, -0.089542, -0.203102, 0.200997, -0.198863, 0.123303, 0.125851, 0.128072, 0.124227, 0.128064, 0.125643, 0.123529, 0.121528, 0.121065, 0.318449, 0.089105, 0.069707, 0.054534, 0.359465, 0.167275, 0.115943, 0.106603, 0.103751, 0.134938]"
Cc1nc2c(c(N)c1-c1ccccc1)c(=O)n(C)c(=O)n2C,"[-0.396167, 0.313848, -0.47654, 0.33806, -0.335117, 0.329449, -0.602145, -0.211507, 0.093875, -0.139926, -0.091984, -0.105059, -0.094257, -0.146026, 0.513696, -0.528224, -0.206071, -0.197909, 0.578459, -0.566187, -0.144766, -0.202853, 0.129972, 0.129035, 0.12803, 0.329883, 0.322448, 0.108489, 0.103092, 0.105459, 0.105648, 0.112808, 0.119616, 0.113683, 0.121532, 0.110588, 0.126142, 0.110924]"
Cc1ccc(N=C(N)Nc2nc(C)cc(=O)[nH]2)c(C)c1,"[-0.369373, 0.144776, -0.168907, -0.188338, 0.172453, -0.523964, 0.595901, -0.703472, -0.474751, 0.576293, -0.57571, 0.395427, -0.401294, -0.443301, 0.58817, -0.583493, -0.435429, 0.074842, -0.35994, -0.227345, 0.114075, 0.114431, 0.113207, 0.107123, 0.117563, 0.33882, 0.344447, 0.337677, 0.128266, 0.133773, 0.134517, 0.152447, 0.316829, 0.118452, 0.118595, 0.1057, 0.111534]"
O=C1NCCC(=NOCC2CCCCC2)c2c1n(C)cc2,"[-0.589398, 0.508339, -0.427014, 0.038103, -0.220013, 0.190211, -0.240459, -0.142521, 0.003418, 0.005866, -0.156829, -0.116183, -0.121403, -0.122686, -0.151815, -0.059046, -0.064185, 0.075559, -0.226214, -0.072368, -0.239456, 0.311807, 0.06534, 0.085628, 0.103068, 0.11143, 0.06319, 0.063436, 0.057506, 0.06806, 0.069746, 0.06264, 0.063989, 0.062594, 0.062951, 0.06185, 0.061399, 0.067703, 0.07127, 0.119071, 0.117532, 0.118566, 0.128997, 0.130325]"
CC1=C(C)CC(C(=O)c2ccccc2)C(C(=O)O)C1,"[-0.359859, 0.067284, 0.053932, -0.357758, -0.190615, -0.106665, 0.431405, -0.453075, -0.02111, -0.107303, -0.092456, -0.096108, -0.090711, -0.119766, -0.12391, 0.671418, -0.563663, -0.545809, -0.18629, 0.108756, 0.115151, 0.112027, 0.113916, 0.108803, 0.108516, 0.081751, 0.083755, 0.099619, 0.111883, 0.108753, 0.106853, 0.107391, 0.11255, 0.109732, 0.419091, 0.092416, 0.090097]"
COC1CC(C(=O)O)N(c2ncccc2C(F)(F)F)C1,"[-0.130757, -0.28189, 0.193971, -0.230102, 0.008226, 0.640305, -0.575574, -0.520951, -0.258007, 0.329289, -0.368044, 0.116935, -0.146402, -0.01959, -0.237312, 0.77746, -0.254367, -0.243499, -0.251069, -0.077176, 0.078954, 0.081561, 0.101389, 0.035185, 0.105059, 0.098314, 0.086038, 0.420156, 0.095806, 0.128235, 0.126702, 0.090253, 0.080902]"
O=C(OCC12OC34OC1CC(O)C2(C)C3(C)CC(=O)C(C)=C4)C,"[-0.54928, 0.686285, -0.294938, 0.004866, 0.155706, -0.357068, 0.382834, -0.365243, 0.138937, -0.27523, 0.220848, -0.553823, 0.021368, -0.364672, 0.048667, -0.366432, -0.304836, 0.448345, -0.461513, 0.056048, -0.366109, -0.186953, -0.500045, 0.096782, 0.096205, 0.06194, 0.103715, 0.10567, 0.030752, 0.373596, 0.116999, 0.11603, 0.112854, 0.116432, 0.11799, 0.105159, 0.119245, 0.116524, 0.12435, 0.125653, 0.122895, 0.146352, 0.155605, 0.164982, 0.152506]"
Clc1ncc(CN(C2=C([N+]([O-])=O)CCC(O)N2C)CC)cc1,"[-0.143041, 0.29983, -0.373297, 0.099413, 0.01665, -0.05862, -0.203162, 0.23983, -0.144772, 0.57345, -0.443592, -0.457802, -0.145679, -0.22896, 0.336989, -0.572375, -0.114655, -0.229391, 0.027624, -0.360346, -0.074056, -0.198823, 0.094685, 0.098358, 0.066793, 0.105042, 0.088491, 0.100918, 0.110064, 0.047972, 0.395187, 0.11174, 0.124744, 0.09853, 0.069282, 0.073538, 0.106706, 0.104326, 0.109508, 0.111103, 0.137798]"
CS(=O)(=O)n1nc(I)c2ccccc12,"[-0.540201, 1.222103, -0.528474, -0.556107, -0.111704, -0.268274, 0.091951, -0.026247, -0.041764, -0.100267, -0.109241, -0.073937, -0.17945, 0.147271, 0.197302, 0.202724, 0.205695, 0.113763, 0.110887, 0.111984, 0.131986]"
O=c1[nH]nc2cc(-c3ccccn3)nc(-c3ccccc3F)n12,"[-0.574569, 0.598288, -0.254573, -0.329981, 0.30319, -0.240405, 0.196458, 0.18144, -0.151588, -0.039847, -0.146284, 0.096657, -0.351255, -0.413481, 0.394402, -0.13586, -0.081033, -0.120578, -0.045409, -0.221411, 0.291963, -0.148533, -0.232002, 0.343114, 0.153105, 0.117552, 0.116747, 0.120192, 0.088668, 0.121381, 0.11183, 0.109232, 0.14259]"
NC1=NC(=O)C2=NCN(COCCOC(=O)c3ccccc3)C2=N1,"[-0.633315, 0.64444, -0.653088, 0.548608, -0.513373, 0.059453, -0.262101, 0.065261, -0.166882, 0.144044, -0.293501, 0.025212, 0.023295, -0.303357, 0.568275, -0.514723, -0.077212, -0.098033, -0.091498, -0.07471, -0.088693, -0.086292, 0.342736, -0.562316, 0.354923, 0.366102, 0.088615, 0.110462, 0.081555, 0.077571, 0.068667, 0.094233, 0.09508, 0.090541, 0.1119, 0.112212, 0.111404, 0.115051, 0.119453]"
C=CCn1nnc(S(=O)(=O)CC(=O)OCC)c1N,"[-0.315316, -0.059863, -0.038744, 0.025324, -0.147931, -0.18515, -0.245906, 1.141204, -0.561445, -0.598504, -0.457138, 0.646463, -0.527328, -0.286748, 0.125856, -0.367763, 0.333565, -0.6366, 0.14185, 0.142916, 0.109315, 0.11886, 0.10075, 0.188823, 0.180287, 0.067888, 0.064295, 0.118682, 0.116107, 0.119052, 0.35067, 0.336528]"
Cc1nc2ccccc2c(=O)n1NCc1ccco1,"[-0.435194, 0.393692, -0.488451, 0.230782, -0.165738, -0.068394, -0.108585, -0.082365, -0.139233, 0.460731, -0.515694, -0.075672, -0.281545, -0.100546, 0.175718, -0.241066, -0.195753, 0.018138, -0.170237, 0.157635, 0.14924, 0.125456, 0.121707, 0.109377, 0.110189, 0.115724, 0.251224, 0.115705, 0.114035, 0.155288, 0.143302, 0.12053]"
O=C1OC[C@]12[C@]1(O)[C@]3([C@@H](O)C(=O)O[C@@H]([C@@]2(O)C)C3)[C@H](C)C[C@H]1O,"[-0.480176, 0.577127, -0.288108, -0.004037, -0.18897, 0.197096, -0.529677, 0.004351, 0.074766, -0.497707, 0.541419, -0.524489, -0.279559, 0.122754, 0.301031, -0.571373, -0.422252, -0.253954, 0.046127, -0.363056, -0.235939, 0.177509, -0.560524, 0.10143, 0.101752, 0.380606, 0.080783, 0.388588, 0.082034, 0.363138, 0.132803, 0.140719, 0.124373, 0.109968, 0.121092, 0.066458, 0.106059, 0.106402, 0.116949, 0.095307, 0.092346, 0.064226, 0.38261]"
O=C(OC)/C=C(/OC)[C@H]([C@@H](OC)/C=C/c1ccccc1)C,"[-0.54998, 0.629961, -0.26839, -0.125026, -0.494145, 0.327357, -0.169557, -0.133412, -0.090103, 0.172695, -0.281066, -0.123433, -0.15987, -0.140621, 0.1037, -0.143005, -0.098943, -0.110574, -0.096888, -0.147056, -0.343931, 0.097867, 0.106404, 0.098755, 0.142978, 0.107378, 0.105324, 0.113476, 0.094769, 0.053574, 0.09622, 0.084196, 0.074862, 0.099703, 0.112641, 0.102898, 0.104211, 0.10267, 0.103281, 0.105188, 0.11907, 0.108595, 0.108226]"
NC1CCc2c(c(C(F)(F)F)nn2-c2ccccc2)C1,"[-0.734808, 0.216799, -0.169795, -0.175183, 0.08165, -0.044929, -0.100446, 0.770301, -0.256965, -0.242942, -0.249338, -0.299288, 0.104728, 0.149928, -0.157441, -0.079786, -0.102851, -0.077349, -0.175736, -0.196236, 0.290976, 0.292645, 0.017547, 0.085452, 0.090144, 0.099797, 0.091616, 0.125237, 0.113875, 0.10655, 0.109994, 0.124043, 0.096705, 0.095106]"
CCC(C)c1nc2ccccc2n1CC1CCCO1,"[-0.325174, -0.098588, -0.002025, -0.350661, 0.279562, -0.498661, 0.146047, -0.162897, -0.120558, -0.112376, -0.187455, 0.080727, -0.094973, -0.104716, 0.185099, -0.188232, -0.155651, 0.071254, -0.328826, 0.098926, 0.10091, 0.104206, 0.073351, 0.081875, 0.056089, 0.10956, 0.11584, 0.107784, 0.119954, 0.102345, 0.103703, 0.117245, 0.093461, 0.098979, 0.046247, 0.081856, 0.091081, 0.074169, 0.087628, 0.05908, 0.043813]"
O=C(N(C)C)Cn1c(CC)c(Oc2ccc(C#N)cc2)c(CC)c1,"[-0.533793, 0.475584, -0.104161, -0.218804, -0.224437, -0.154813, 0.003783, 0.032894, -0.117496, -0.31845, 0.042478, -0.199293, 0.290184, -0.216515, -0.074815, 0.008824, 0.273719, -0.468047, -0.081064, -0.206978, -0.06145, -0.079827, -0.320352, -0.188424, 0.102631, 0.101289, 0.118396, 0.099554, 0.121587, 0.10479, 0.112872, 0.11647, 0.094499, 0.087808, 0.10323, 0.096346, 0.097827, 0.127147, 0.124747, 0.122038, 0.140241, 0.07872, 0.069222, 0.101979, 0.098176, 0.09646, 0.125223]"
CC(O)c1cnc(C2(c3ccccc3)CCC2)s1,"[-0.419905, 0.296889, -0.56245, -0.075099, -0.040191, -0.344531, 0.157971, 0.065769, 0.051881, -0.148063, -0.092809, -0.1121, -0.091422, -0.142387, -0.165713, -0.1204, -0.180144, -0.009127, 0.122444, 0.119954, 0.125099, 0.05923, 0.372775, 0.111375, 0.102532, 0.104029, 0.103702, 0.104253, 0.110009, 0.085915, 0.082629, 0.077947, 0.076891, 0.084149, 0.088898]"
CCc1c(C#N)nnn1-c1nc2c(s1)CCCC2,"[-0.315826, -0.133912, 0.15346, -0.001328, 0.288273, -0.419235, -0.194243, -0.096022, 0.052789, 0.217591, -0.376496, 0.169123, -0.04155, 0.020951, -0.141752, -0.120177, -0.120902, -0.176036, 0.108565, 0.108862, 0.118037, 0.106357, 0.104391, 0.092022, 0.096737, 0.07695, 0.080028, 0.076556, 0.075113, 0.092891, 0.098784]"
CCC(C)C(CO)NS(=O)(=O)c1cncc(Cl)c1,"[-0.324211, -0.104621, 0.022822, -0.35667, 0.104231, 0.064928, -0.571373, -0.585486, 1.164135, -0.557353, -0.566022, -0.128985, 0.089911, -0.280832, 0.050539, 0.117661, -0.095229, -0.095309, 0.101201, 0.099076, 0.099652, 0.068965, 0.068283, 0.057587, 0.107083, 0.105208, 0.113099, 0.057761, 0.050308, 0.067056, 0.357361, 0.323004, 0.114195, 0.115994, 0.146033]"
CC(C)(O)c1c(Br)ccc(C#N)c1F,"[-0.44308, 0.431941, -0.437115, -0.56015, -0.128571, 0.124011, -0.097012, -0.155664, -0.061427, -0.071593, 0.289001, -0.433221, 0.248881, -0.11631, 0.132034, 0.125924, 0.130207, 0.121069, 0.126239, 0.126356, 0.383033, 0.130596, 0.134853]"
COc1ccc(C(=O)Nc2nc(=O)n(C)s2)cc1,"[-0.133172, -0.20189, 0.282673, -0.204575, -0.081964, -0.096948, 0.542468, -0.47418, -0.400999, 0.377085, -0.545138, 0.635328, -0.572964, -0.2032, -0.195977, 0.056656, -0.052023, -0.235759, 0.101762, 0.100947, 0.11449, 0.136684, 0.114508, 0.340705, 0.103229, 0.111946, 0.129993, 0.120088, 0.130225]"
COc1ccc2nc3ccccc3nc2c1NC(C)=O,"[-0.131755, -0.220003, 0.166974, -0.164653, -0.150212, 0.182715, -0.350975, 0.17941, -0.160324, -0.077067, -0.071203, -0.165566, 0.18207, -0.337772, 0.110531, 0.051231, -0.416712, 0.642684, -0.477966, -0.581538, 0.107963, 0.096376, 0.091337, 0.13995, 0.126077, 0.122852, 0.113638, 0.113213, 0.126474, 0.303588, 0.150715, 0.142674, 0.155275]"
CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@H]1C=Nc3ccccc31)C2,"[-0.228, -0.239168, 0.120129, -0.188855, -0.188016, 0.132701, -0.259027, 0.224174, -0.305425, 0.615399, -0.527498, -0.200349, 0.133118, -0.366311, 0.165861, -0.162539, -0.097095, -0.101416, -0.130321, 0.019213, -0.247838, 0.098239, 0.098581, 0.079003, 0.057027, 0.076211, 0.08166, 0.083428, 0.07567, 0.056959, 0.093343, 0.095576, 0.04705, 0.146918, 0.108246, 0.123807, 0.106914, 0.10565, 0.110676, 0.095233, 0.09107]"
ClC(Cl)C(=O)N1C(=O)CCC1C(=O)OCCC,"[-0.092034, 0.038342, -0.099252, 0.502191, -0.468248, -0.261079, 0.557563, -0.496014, -0.260392, -0.140449, -0.005285, 0.558755, -0.511859, -0.295174, 0.072163, -0.107613, -0.32876, 0.136867, 0.136317, 0.134685, 0.103086, 0.103685, 0.109127, 0.075127, 0.070563, 0.079132, 0.077399, 0.103285, 0.105064, 0.102808]"
Cc1ncn(Cc2ccc(Cl)cc2Cl)c1C(=O)O,"[-0.384721, 0.248754, -0.443217, 0.121453, -0.030318, -0.070158, 0.002535, -0.105518, -0.158803, 0.174427, -0.119027, -0.220023, 0.121024, -0.064854, -0.186836, 0.629344, -0.505935, -0.543312, 0.129303, 0.133088, 0.135717, 0.118492, 0.102259, 0.103419, 0.122627, 0.130616, 0.149857, 0.409805]"
CCNC(=O)n1nccc1C(C)Oc1ccccc1,"[-0.363444, 0.094163, -0.42746, 0.608032, -0.55617, -0.015161, -0.316342, 0.031174, -0.27767, 0.117701, 0.191906, -0.398646, -0.265595, 0.271852, -0.247816, -0.069225, -0.147484, -0.077984, -0.218116, 0.113041, 0.114206, 0.110465, 0.065776, 0.077442, 0.300458, 0.123556, 0.157416, 0.062504, 0.125109, 0.121769, 0.129358, 0.127192, 0.105357, 0.101987, 0.104653, 0.125995]"
N=C(NCC(=O)O)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,"[-0.706936, 0.396008, -0.370415, -0.125292, 0.670703, -0.556196, -0.561107, 0.20833, -0.431672, 0.132805, 0.094101, 0.209991, -0.325187, 0.082718, 0.06325, -0.537149, 0.124064, -0.550328, 0.11933, -0.527429, -0.333985, 0.311056, 0.280727, 0.122224, 0.122082, 0.430472, 0.120479, 0.080401, 0.055565, 0.08244, 0.050359, 0.364236, 0.070067, 0.368152, 0.069724, 0.396412]"
CC(C)N1C(Cl)=Nc2ccccc2S1(=O)=O,"[-0.39807, 0.252077, -0.400207, -0.327799, 0.433436, -0.071945, -0.518363, 0.27002, -0.158566, -0.050284, -0.102429, -0.065855, -0.203103, 1.158315, -0.552693, -0.553244, 0.110136, 0.126334, 0.129936, 0.065621, 0.111224, 0.12686, 0.130074, 0.13577, 0.111824, 0.116159, 0.12477]"
C=CCNc1ccc2nonc2c1S(=O)(=O)NCC=C,"[-0.334407, -0.064332, 0.011716, -0.315738, 0.299072, -0.138158, -0.07546, 0.136126, -0.227205, 0.073943, -0.270379, 0.150181, -0.352577, 1.206061, -0.594574, -0.620855, -0.55428, 0.051476, -0.046714, -0.348855, 0.136735, 0.145218, 0.105535, 0.092859, 0.107073, 0.302093, 0.131219, 0.15052, 0.2955, 0.08903, 0.072039, 0.104761, 0.142245, 0.140131]"
CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1,"[-0.381938, 0.115552, -0.158423, -0.279262, 0.709997, -0.58819, -0.544864, 0.020409, -0.111124, -0.21745, 0.323631, -0.51309, -0.263929, -0.10838, 0.023955, -0.126829, -0.226442, 0.319727, -0.512947, -0.257135, -0.106735, 0.112297, 0.117795, 0.107425, 0.082117, 0.076967, 0.123524, 0.120393, 0.416291, 0.107272, 0.127839, 0.401307, 0.124283, 0.102912, 0.108223, 0.12925, 0.399348, 0.125281, 0.100943]"
Cc1nc(SCC(=O)NC(C)(C#N)C(C)C)n(C2CCCC2)c1C,"[-0.364777, 0.155365, -0.449457, 0.181657, -0.071375, -0.269517, 0.580163, -0.551718, -0.468497, 0.258478, -0.415951, 0.269739, -0.4504, 0.05722, -0.360148, -0.365005, -0.092458, 0.140404, -0.185475, -0.118904, -0.120436, -0.178267, 0.080175, -0.375491, 0.117785, 0.117232, 0.129305, 0.146202, 0.147117, 0.25842, 0.13874, 0.13268, 0.130797, 0.069231, 0.115472, 0.108193, 0.112727, 0.115131, 0.113655, 0.106756, 0.04898, 0.085434, 0.086843, 0.07142, 0.072731, 0.071633, 0.063748, 0.086671, 0.084152, 0.133164, 0.12858, 0.121876]"
CC1CCCc2nc3c(O)c4ccccc4c(O)c3c(=O)n21,"[-0.392641, 0.183134, -0.180837, -0.100376, -0.228033, 0.389909, -0.488624, 0.096531, 0.168145, -0.469299, -0.000412, -0.117803, -0.087171, -0.096593, -0.126759, -0.060894, 0.270809, -0.451402, -0.237287, 0.518625, -0.527095, -0.220602, 0.110637, 0.119956, 0.120771, 0.06557, 0.087662, 0.080494, 0.080262, 0.074304, 0.105533, 0.112748, 0.382842, 0.116689, 0.106034, 0.109122, 0.097408, 0.388644]"
CC(CN)c1nc2cccc(C(=O)O)c2n1C(C)(C)CO,"[-0.34408, -0.068568, 0.051915, -0.679348, 0.303436, -0.483286, 0.150825, -0.145234, -0.109895, -0.135103, -0.162301, 0.651543, -0.51786, -0.543975, 0.088717, -0.170645, 0.308098, -0.403496, -0.420412, 0.035455, -0.503128, 0.113596, 0.102601, 0.10415, 0.070677, 0.061955, 0.068371, 0.285797, 0.276922, 0.124867, 0.11123, 0.112456, 0.413627, 0.128292, 0.12507, 0.120327, 0.128744, 0.120436, 0.130557, 0.06288, 0.06, 0.374785]"
Cc1c(C(=O)Cn2ccnc2)sc2ccc(Cl)cc12,"[-0.361116, 0.096735, -0.17275, 0.467695, -0.425356, -0.170884, 0.043303, -0.129178, -0.047022, -0.409139, 0.071004, 0.039355, 0.008148, -0.105211, -0.148534, 0.15284, -0.13755, -0.189425, 0.022391, 0.133498, 0.12662, 0.128786, 0.119681, 0.127049, 0.13297, 0.119002, 0.114806, 0.129715, 0.131938, 0.130629]"
CCC(N)C(C)c1ncc(C(F)(F)F)cc1Cl,"[-0.327314, -0.126601, 0.181351, -0.703821, -0.046268, -0.363132, 0.180987, -0.336451, 0.095931, -0.167942, 0.771092, -0.250759, -0.255571, -0.24519, -0.096723, 0.064907, -0.059095, 0.106113, 0.0909, 0.107204, 0.075733, 0.060213, 0.038184, 0.276591, 0.291934, 0.074026, 0.107946, 0.113325, 0.09752, 0.10577, 0.139142]"
O=S(=O)(NCC(O)c1ccoc1)c1ccccc1F,"[-0.575808, 1.180907, -0.583233, -0.537511, -0.020985, 0.216108, -0.556814, -0.060232, -0.254234, 0.024831, -0.125897, -0.024391, -0.234022, -0.051314, -0.115916, -0.032217, -0.222256, 0.312352, -0.140416, 0.311534, 0.077026, 0.084457, 0.047445, 0.3798, 0.148789, 0.117209, 0.126252, 0.12897, 0.117822, 0.113099, 0.148646]"
O=C1Cn2c(nc(=O)c3sccc23)C1c1nc2ccccc2s1,"[-0.406467, 0.480521, -0.160937, -0.094408, 0.355454, -0.49727, 0.557161, -0.532347, -0.230564, 0.153656, -0.141921, -0.203009, 0.184477, -0.239057, 0.206687, -0.372353, 0.183346, -0.151779, -0.092724, -0.093414, -0.127902, -0.005858, -0.011989, 0.141366, 0.134339, 0.1636, 0.145502, 0.179793, 0.12976, 0.110929, 0.112372, 0.123036]"
Cc1ccc2c(c1)NC(N1CCN(CC3=CC=CC4N=CC=C34)CC1)O2,"[-0.367501, 0.141738, -0.185553, -0.209897, 0.173934, 0.133791, -0.256823, -0.45601, 0.390154, -0.282965, -0.037518, -0.053752, -0.210092, -0.067471, 0.03793, -0.117322, -0.122281, -0.116689, 0.107493, -0.412503, 0.126042, -0.223488, 0.036318, -0.046663, -0.036712, -0.30949, 0.113975, 0.111616, 0.112141, 0.104897, 0.125815, 0.126653, 0.30141, 0.039515, 0.059657, 0.062265, 0.082261, 0.066053, 0.056795, 0.079655, 0.109462, 0.109355, 0.112421, 0.115085, 0.098573, 0.114538, 0.053478, 0.058368, 0.083775, 0.067567]"
O=C1CCC2C(N1)C(c1ccccc1)CN2Cc1ccccc1,"[-0.626988, 0.584016, -0.258447, -0.159329, 0.05997, 0.113001, -0.435712, -0.085979, 0.080416, -0.148435, -0.090672, -0.115505, -0.090089, -0.15884, -0.05659, -0.213673, -0.078274, 0.085271, -0.153889, -0.094271, -0.107861, -0.095982, -0.138654, 0.116885, 0.118103, 0.087442, 0.090635, 0.063152, 0.047954, 0.30389, 0.072469, 0.088381, 0.101902, 0.103897, 0.101339, 0.106097, 0.075567, 0.063293, 0.080925, 0.049528, 0.102192, 0.102421, 0.100121, 0.10322, 0.107101]"
Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)C1CC1,"[-0.656613, 0.531622, -0.574582, 0.311518, 0.010977, -0.084446, -0.161254, 0.165211, -0.142407, -0.164303, -0.085333, -0.377977, -0.07401, 0.533447, -0.514019, -0.147615, -0.192091, -0.19999, 0.354805, 0.360664, 0.117022, 0.130919, 0.13455, 0.11598, 0.115439, 0.121024, 0.123978, 0.122675, 0.124809]"
Cc1cc(C(=O)N=[S@](C)(=O)c2cccs2)no1,"[-0.411458, 0.318822, -0.336697, 0.078218, 0.589592, -0.525686, -0.67053, 1.111402, -0.511963, -0.550751, -0.207597, -0.086171, -0.109428, -0.159098, 0.177117, -0.238576, -0.087738, 0.145544, 0.144479, 0.147415, 0.178658, 0.188647, 0.180759, 0.18707, 0.144502, 0.137711, 0.16576]"
CCn1c(C(=O)O)c(CC(=O)Nc2ccc(F)cc2)c2ccccc12,"[-0.355655, 0.019745, -0.041924, -0.101422, 0.631681, -0.503887, -0.535814, -0.020397, -0.300458, 0.586379, -0.522212, -0.437749, 0.223944, -0.158573, -0.216115, 0.282144, -0.17078, -0.216852, -0.174512, -0.040125, -0.114467, -0.127868, -0.090483, -0.185704, 0.12302, 0.119358, 0.110254, 0.113131, 0.091766, 0.083639, 0.408514, 0.119247, 0.124789, 0.304962, 0.135007, 0.143646, 0.141354, 0.125202, 0.094982, 0.105636, 0.10718, 0.119416]"
P(=O)(c1ccccc1)(c1ccccc1)c1nnnn1C,"[0.857612, -0.677516, -0.165532, -0.059455, -0.089941, -0.070594, -0.087596, -0.076851, -0.180596, -0.076815, -0.085248, -0.067934, -0.089025, -0.063507, -0.024757, -0.238316, -0.080827, -0.158276, 0.182428, -0.252711, 0.118305, 0.111729, 0.109501, 0.110384, 0.103222, 0.101038, 0.109077, 0.10717, 0.111926, 0.120044, 0.128151, 0.129045, 0.145864]"
Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CC(O)CO,"[-0.366627, 0.065832, 0.096279, -0.367926, -0.050487, -0.19473, 0.462607, -0.550736, -0.189264, -0.200577, 0.561299, -0.585021, -0.125962, -0.195821, 0.267966, -0.544504, 0.35516, -0.102547, -0.064548, 0.193235, -0.552868, 0.040661, -0.55547, 0.120169, 0.139535, 0.125373, 0.132787, 0.132275, 0.127301, 0.112524, 0.109737, 0.122553, 0.11088, 0.114373, 0.12786, 0.117106, 0.09022, 0.043933, 0.37115, 0.067867, 0.050254, 0.388148]"
C[S+](O)c1cc2nc(C(=O)O)cn2c2ccccc12,"[-0.468634, 0.749085, -0.508506, -0.116462, -0.145913, 0.28167, -0.39262, 0.041115, 0.634923, -0.549259, -0.523285, -0.072719, 0.004151, 0.151124, -0.162042, -0.04941, -0.077014, -0.130453, 0.007926, 0.199415, 0.208717, 0.20044, 0.459373, 0.161086, 0.437106, 0.160304, 0.140212, 0.128015, 0.125677, 0.105976]"
CC(=N)Nc1nnc(-c2ccccc2C(F)(F)F)s1,"[-0.465878, 0.558595, -0.763835, -0.372781, 0.298757, -0.335005, -0.212228, 0.094833, 0.051383, -0.117715, -0.064967, -0.077954, -0.081662, -0.157599, 0.769251, -0.253516, -0.249537, -0.261759, 0.011232, 0.154313, 0.16755, 0.155821, 0.326629, 0.333944, 0.121558, 0.123128, 0.123079, 0.124363]"
O=C1N(C2CC(C)(C)N(O)C(C)(C)C2)C(=O)c2c1cccc2,"[-0.477127, 0.495423, -0.263798, 0.162008, -0.261051, 0.283159, -0.40595, -0.411743, -0.117483, -0.438966, 0.284981, -0.408518, -0.409823, -0.26123, 0.499309, -0.468307, -0.07489, -0.072073, -0.07853, -0.077423, -0.079047, -0.076058, 0.054063, 0.096546, 0.103697, 0.117502, 0.106171, 0.119989, 0.111042, 0.118543, 0.107693, 0.364294, 0.118098, 0.106463, 0.120613, 0.117409, 0.110645, 0.1072, 0.097303, 0.103725, 0.124005, 0.114365, 0.114596, 0.123177]"
O1c2c(cccc2)OCC1(OCC#C)C1=NCCN1,"[-0.282508, 0.155053, 0.130232, -0.1885, -0.109824, -0.107458, -0.191662, -0.218538, -0.066384, 0.334324, -0.320926, 0.097562, 0.012569, -0.364996, 0.287903, -0.476788, 0.007197, 0.005065, -0.403653, 0.132916, 0.106254, 0.105211, 0.133578, 0.120167, 0.093493, 0.08845, 0.086549, 0.252823, 0.075427, 0.075099, 0.066747, 0.063674, 0.300946]"
[O-][N+](=O)c1ccc(N2N=C(C)C([N+]([O-])=O)C2=O)cc1,"[-0.402271, 0.586355, -0.400569, 0.034415, -0.085206, -0.174328, 0.203548, -0.031533, -0.247387, 0.273794, -0.412095, -0.201995, 0.610607, -0.358741, -0.361322, 0.47489, -0.426683, -0.165362, -0.090746, 0.132498, 0.140222, 0.154365, 0.154923, 0.152736, 0.174185, 0.129666, 0.136038]"
Cc1cnc2c(c1)nc(-c1cccs1)n2C(C(=O)O)C(C)C,"[-0.369116, 0.10246, 0.027156, -0.37212, 0.221971, 0.120796, -0.17279, -0.470145, 0.298181, -0.075201, -0.131816, -0.112747, -0.182694, 0.108484, -0.136312, -0.039699, 0.643873, -0.548688, -0.509249, 0.087022, -0.359736, -0.364567, 0.120362, 0.118689, 0.11894, 0.091372, 0.131784, 0.13673, 0.130021, 0.155519, 0.097582, 0.425736, 0.058308, 0.103594, 0.106617, 0.115831, 0.112875, 0.106079, 0.1049]"
CSc1[nH]c2ccccc2c(=O)c1C(=O)Nc1ccccc1O,"[-0.342529, -0.076302, 0.223678, -0.312644, 0.218096, -0.195578, -0.057351, -0.114086, -0.079093, -0.105727, 0.400129, -0.517819, -0.297617, 0.560233, -0.518684, -0.396221, 0.14142, -0.179893, -0.1267, -0.095812, -0.2518, 0.229755, -0.486883, 0.129269, 0.14538, 0.150348, 0.322529, 0.127034, 0.111731, 0.113372, 0.117875, 0.2964, 0.127759, 0.103648, 0.10425, 0.125721, 0.406115]"
Cc1sc2c(c1C)C1C(N)CCC(=O)N1CC2,"[-0.351507, 0.021234, -0.023707, -0.017683, -0.094537, 0.033045, -0.347949, 0.072545, 0.16173, -0.700044, -0.163262, -0.256421, 0.511607, -0.60917, -0.187666, -0.004833, -0.170994, 0.12121, 0.118704, 0.128369, 0.118693, 0.118609, 0.107826, 0.05467, 0.028682, 0.28744, 0.277021, 0.084481, 0.089258, 0.117672, 0.111153, 0.078733, 0.074827, 0.114633, 0.095632]"
CC1=COC(C)(CN(C(=O)C2(C)CC2)C(C)C)CC1,"[-0.35775, 0.01957, -0.026199, -0.236212, 0.317607, -0.429745, -0.122395, -0.187719, 0.459033, -0.577016, 0.083421, -0.362925, -0.256749, -0.243274, 0.228331, -0.391512, -0.39855, -0.220201, -0.141894, 0.105565, 0.111204, 0.108352, 0.093128, 0.122209, 0.124592, 0.124886, 0.091065, 0.085219, 0.120281, 0.103129, 0.119307, 0.117882, 0.113459, 0.116076, 0.11921, 0.049745, 0.10808, 0.11767, 0.110649, 0.110865, 0.11183, 0.112629, 0.092695, 0.089578, 0.086748, 0.078128]"
CCC(CC)N(C(=O)C1CC(=O)Nc2ccccc21)C1CC1,"[-0.322848, -0.129051, 0.126418, -0.135293, -0.32044, -0.23033, 0.484723, -0.557715, -0.103723, -0.279402, 0.592607, -0.587005, -0.42459, 0.192782, -0.202271, -0.083243, -0.126301, -0.128858, -0.006658, 0.092532, -0.237373, -0.254689, 0.099783, 0.103706, 0.099282, 0.071604, 0.079279, 0.06159, 0.07923, 0.071302, 0.100419, 0.105085, 0.102977, 0.088304, 0.12871, 0.132923, 0.329959, 0.122293, 0.104831, 0.105877, 0.103797, 0.061601, 0.124392, 0.115857, 0.128516, 0.119411]"
c1ccc2c(c1)CC1CNCc3cccc(c31)S2,"[-0.103258, -0.103786, -0.135519, 0.013101, 0.067896, -0.147589, -0.195476, -0.018528, -0.018188, -0.438712, -0.024633, 0.039433, -0.167196, -0.090045, -0.154955, 0.023146, -0.016649, -0.085619, 0.101724, 0.109083, 0.113902, 0.110235, 0.090727, 0.095606, 0.065752, 0.071698, 0.071208, 0.246635, 0.080921, 0.071738, 0.104713, 0.108241, 0.114393]"
Cc1c(Cl)ccc2c(CN)c3c(nc12)CCN(C)C3,"[-0.358523, 0.042393, 0.089529, -0.124351, -0.160727, -0.126337, -0.026652, 0.015702, 0.028299, -0.671798, -0.059667, 0.246297, -0.398628, 0.157376, -0.223238, -0.022697, -0.17379, -0.227418, -0.052806, 0.120306, 0.119514, 0.115875, 0.128304, 0.112969, 0.072935, 0.074093, 0.283313, 0.277415, 0.103219, 0.102282, 0.049276, 0.074874, 0.100793, 0.076848, 0.099749, 0.059617, 0.075652]"
NC(=O)c1cc(S(=O)(=O)NC2CCCCC2)co1,"[-0.693839, 0.560967, -0.56499, 0.071905, -0.162862, -0.190117, 1.187065, -0.575799, -0.579824, -0.588862, 0.190272, -0.19805, -0.114909, -0.129887, -0.118854, -0.181627, 0.085746, -0.115937, 0.365274, 0.338828, 0.170051, 0.321337, 0.050971, 0.082894, 0.080538, 0.069048, 0.067836, 0.065492, 0.068157, 0.068414, 0.068852, 0.082321, 0.078979, 0.140609]"
CC1Sc2ccc(C(C)(CN)CO)cc2NC1=O,"[-0.339614, -0.056638, -0.094399, -0.042043, -0.118211, -0.164034, 0.066829, 0.063756, -0.386265, 0.020811, -0.691239, 0.073289, -0.525958, -0.245667, 0.20027, -0.420153, 0.543891, -0.543571, 0.125366, 0.122554, 0.120667, 0.110243, 0.119822, 0.111229, 0.121134, 0.112152, 0.103078, 0.05415, 0.066889, 0.277646, 0.280797, 0.069638, 0.046027, 0.367824, 0.117654, 0.332076]"
Cc1nnc(-c2cccc(C#N)c2)n1C1CCN(C(C)C)C1=O,"[-0.417436, 0.319589, -0.325058, -0.303312, 0.205977, 0.028534, -0.095116, -0.07423, -0.100467, 0.052762, 0.27922, -0.440938, -0.122911, -0.129307, 0.037095, -0.195883, -0.018197, -0.194493, 0.223274, -0.392528, -0.390424, 0.443671, -0.547141, 0.159752, 0.137066, 0.141525, 0.122088, 0.119741, 0.129297, 0.134271, 0.089937, 0.106851, 0.107316, 0.07851, 0.069874, 0.059718, 0.124589, 0.110384, 0.116757, 0.123641, 0.114542, 0.111457]"
Brc1cnc2c(c1)[C@]1(C[C@@H](C)O2)NC(=O)NC1=O,"[-0.117415, 0.039199, 0.072128, -0.381406, 0.372753, -0.120369, -0.099108, 0.155228, -0.279027, 0.260344, -0.398341, -0.272868, -0.506483, 0.698683, -0.581866, -0.510179, 0.526033, -0.488694, 0.107196, 0.131003, 0.124472, 0.125501, 0.051499, 0.12318, 0.127819, 0.124606, 0.342494, 0.373618]"
NC1=NCN(CC(O)CO)c2nc(SCc3ccccc3)[nH]c21,"[-0.679715, 0.404811, -0.549089, 0.158175, -0.201484, -0.072919, 0.198876, -0.571646, 0.034882, -0.556914, 0.264545, -0.498344, 0.287158, -0.0966, -0.165541, 0.104668, -0.146113, -0.096359, -0.100229, -0.095987, -0.143968, -0.294096, -0.118951, 0.330396, 0.321451, 0.054102, 0.043188, 0.074181, 0.09018, 0.044746, 0.373056, 0.055185, 0.062356, 0.38555, 0.116081, 0.116819, 0.112133, 0.106749, 0.105374, 0.10694, 0.109212, 0.327138]"
O=c1[nH]c(N)nc(NC[C@@H](O)C)c1N=Nc1ccccc1,"[-0.548931, 0.537663, -0.495974, 0.635187, -0.698658, -0.61743, 0.391089, -0.316094, -0.056, 0.274976, -0.582881, -0.412462, -0.185186, -0.084582, -0.206484, 0.165208, -0.162973, -0.092688, -0.111989, -0.090212, -0.166082, 0.348532, 0.36157, 0.359468, 0.296356, 0.074325, 0.078878, 0.024749, 0.385125, 0.115911, 0.12822, 0.120044, 0.11539, 0.104696, 0.101625, 0.100324, 0.109289]"
Cn1c(=O)oc2cc3c(cc12)C(c1cccc(Cl)c1F)CC(=O)N3,"[-0.196832, -0.134117, 0.63611, -0.550951, -0.269034, 0.194091, -0.286552, 0.193487, -0.033646, -0.195871, 0.051441, 0.00378, -0.025038, -0.125087, -0.0889, -0.139731, 0.037298, -0.100301, 0.178808, -0.132869, -0.293065, 0.594371, -0.579796, -0.420892, 0.114258, 0.120526, 0.129241, 0.156493, 0.122608, 0.085325, 0.112763, 0.114271, 0.131948, 0.135243, 0.128242, 0.332373]"
O=c1n([C@@H]2c3c(ccc(C#N)c3)C(=O)C(C)(C)[C@H]2OC=O)cccc1,"[-0.563188, 0.494093, -0.114726, 0.017726, 0.04572, -0.05606, -0.066672, -0.107033, 0.076012, 0.276558, -0.424498, -0.142035, 0.398683, -0.427505, 0.064758, -0.377394, -0.363839, 0.102467, -0.276528, 0.483289, -0.462873, 0.04419, -0.206604, -0.002608, -0.271325, 0.100654, 0.125754, 0.135992, 0.138492, 0.125579, 0.12047, 0.114869, 0.131593, 0.100863, 0.13178, 0.07669, 0.06801, 0.099201, 0.126094, 0.11921, 0.144142]"
Cn1ncc(COc2ccccc2CC(N)=O)c1C(F)(F)F,"[-0.262659, 0.229418, -0.28942, -0.069543, -0.017706, 0.041178, -0.22752, 0.198992, -0.237882, -0.070799, -0.130159, -0.126919, 0.016088, -0.298525, 0.652512, -0.704435, -0.595439, -0.192289, 0.771198, -0.229163, -0.255069, -0.252504, 0.145478, 0.128154, 0.129479, 0.131857, 0.081964, 0.085115, 0.121835, 0.104872, 0.106187, 0.112171, 0.119177, 0.126931, 0.347925, 0.3095]"
c1nc2c(n1CC1CC1)C(COCC1CCOCC1)CNC2,"[0.07244, -0.465867, 0.081534, 0.003379, -0.037103, -0.037346, -0.029356, -0.232183, -0.238282, -0.064838, 0.023951, -0.26612, 0.023709, 0.019046, -0.202141, 0.079609, -0.3129, 0.073963, -0.197683, -0.00979, -0.438006, -0.024238, 0.107402, 0.083134, 0.088754, 0.08405, 0.115657, 0.1056, 0.112737, 0.112071, 0.063649, 0.054228, 0.042798, 0.05042, 0.046625, 0.064894, 0.077534, 0.075291, 0.033692, 0.061827, 0.061715, 0.034189, 0.085423, 0.071741, 0.073954, 0.069662, 0.244217, 0.071402, 0.085558]"
Cc1ccc(CN2CC(C(C)O)NCC2C(C)O)cc1F,"[-0.357504, 0.042367, -0.127443, -0.169374, 0.100774, -0.073716, -0.204889, -0.088753, 0.052406, 0.251267, -0.408779, -0.583772, -0.434341, -0.037215, 0.003673, 0.25808, -0.411752, -0.573086, -0.287399, 0.245465, -0.156509, 0.121078, 0.122468, 0.118811, 0.111717, 0.106527, 0.085245, 0.055797, 0.064978, 0.081367, 0.051346, 0.042797, 0.11574, 0.108892, 0.119956, 0.354305, 0.24166, 0.064017, 0.080659, 0.057217, 0.040882, 0.107622, 0.120426, 0.113531, 0.330166, 0.143297]"
COc1c(C)cc(C)c2sc(NCCN3CCOCC3)nc12,"[-0.126652, -0.181851, 0.117225, 0.050152, -0.356249, -0.234619, 0.102629, -0.359177, -0.082031, -0.060036, 0.321704, -0.369801, -0.006005, -0.064615, -0.202457, -0.077113, 0.040259, -0.296184, 0.039228, -0.080351, -0.456003, 0.080036, 0.093855, 0.096668, 0.092728, 0.114739, 0.112134, 0.113672, 0.110119, 0.112248, 0.113408, 0.119407, 0.304215, 0.079321, 0.078726, 0.080649, 0.057568, 0.05682, 0.081114, 0.07567, 0.048521, 0.074379, 0.048723, 0.080393, 0.056832]"
Cc1ccc(Br)c(C2(O)CCNCC2)c1F,"[-0.358034, 0.042148, -0.125369, -0.166108, 0.093193, -0.127502, -0.160264, 0.350317, -0.559754, -0.237816, 0.026697, -0.461915, 0.033973, -0.247728, 0.19947, -0.126483, 0.123886, 0.120446, 0.120825, 0.120479, 0.120082, 0.373968, 0.097311, 0.093409, 0.067714, 0.056616, 0.244888, 0.049651, 0.041979, 0.09875, 0.095169]"
O=c1[nH]c(SCCc2cccs2)nc2[nH]ncc12,"[-0.562021, 0.571593, -0.411109, 0.374521, -0.086112, -0.126834, -0.144716, 0.041338, -0.186612, -0.118085, -0.196413, 0.041786, -0.482207, 0.340362, -0.16931, -0.265743, 0.020065, -0.268145, 0.338624, 0.106495, 0.104062, 0.101575, 0.108056, 0.132243, 0.125018, 0.15066, 0.328969, 0.131939]"
CN(CC(=O)NOCc1ccccc1)C(=O)C1CCCCC1C(=O)O,"[-0.228395, -0.118518, -0.162184, 0.518629, -0.531812, -0.300652, -0.147271, -0.005479, 0.069621, -0.146188, -0.094429, -0.105721, -0.093245, -0.134434, 0.441749, -0.520636, -0.125966, -0.139353, -0.12198, -0.122658, -0.149585, -0.130814, 0.655233, -0.538292, -0.531023, 0.120076, 0.122647, 0.110931, 0.12397, 0.115402, 0.285098, 0.073537, 0.078254, 0.105318, 0.103276, 0.103738, 0.104257, 0.108258, 0.08032, 0.080268, 0.08862, 0.076777, 0.074706, 0.067274, 0.075476, 0.082112, 0.092039, 0.1095, 0.381553]"
COc1ccc(-c2[nH]c3c(C#N)cnn3c2NC2CCCC2)cc1,"[-0.132908, -0.212483, 0.26171, -0.211171, -0.093976, 0.020345, 0.009601, -0.317753, 0.23079, -0.189909, 0.303758, -0.489954, -0.006436, -0.314451, 0.049454, 0.156173, -0.431549, 0.175807, -0.178019, -0.114121, -0.119698, -0.192744, -0.107983, -0.239056, 0.110934, 0.097049, 0.097661, 0.131374, 0.108581, 0.337383, 0.135017, 0.280706, 0.03797, 0.079443, 0.077796, 0.064482, 0.063765, 0.069246, 0.062647, 0.078714, 0.079578, 0.109697, 0.122524]"
COC(CCN1CCNCC1)(OC)c1ccc(C)cc1C,"[-0.116904, -0.307733, 0.414531, -0.281465, -0.013236, -0.20143, -0.057086, -0.004285, -0.440643, -0.000132, -0.052825, -0.283757, -0.120058, -0.110627, -0.106497, -0.180312, 0.164994, -0.373053, -0.229311, 0.140466, -0.388177, 0.100371, 0.085146, 0.081904, 0.090833, 0.099147, 0.04681, 0.060203, 0.071405, 0.03686, 0.052723, 0.065342, 0.239154, 0.066589, 0.062118, 0.064206, 0.042253, 0.083068, 0.087701, 0.100237, 0.10033, 0.107349, 0.117388, 0.114584, 0.117289, 0.113368, 0.111118, 0.112635, 0.117408]"
COC(OC)(OC)C(C)(C)c1ccc(F)cc1F,"[-0.117799, -0.308592, 0.532814, -0.319222, -0.116262, -0.329317, -0.114394, 0.08847, -0.366449, -0.376897, -0.074757, -0.084118, -0.265364, 0.325652, -0.165378, -0.367011, 0.286467, -0.130816, 0.094189, 0.093635, 0.07307, 0.099831, 0.08827, 0.089703, 0.101972, 0.091362, 0.077174, 0.10808, 0.114985, 0.111492, 0.119941, 0.106139, 0.106558, 0.115341, 0.140032, 0.171196]"
Cc1ccccc1S(=O)CC(=O)NC(C)C(=O)N1CCCCC1,"[-0.387244, 0.154896, -0.148134, -0.071557, -0.087285, -0.103356, -0.116864, 0.579611, -0.568748, -0.39086, 0.588891, -0.574965, -0.43294, 0.087195, -0.367564, 0.442857, -0.538541, -0.178038, -0.022931, -0.145076, -0.120267, -0.14877, -0.028145, 0.123893, 0.117897, 0.138075, 0.113311, 0.109514, 0.109455, 0.110062, 0.17713, 0.132107, 0.309398, 0.037571, 0.121077, 0.119657, 0.12656, 0.064082, 0.087786, 0.069914, 0.084473, 0.076714, 0.071704, 0.079712, 0.068007, 0.056701, 0.073036]"
CCC(C)N1CNc2c(c(=O)[nH]c(=O)n2-c2cccc(Cl)c2C)C1,"[-0.321408, -0.131394, 0.163808, -0.397127, -0.269652, 0.124115, -0.413266, 0.334649, -0.300332, 0.555055, -0.561033, -0.500325, 0.655855, -0.579192, -0.262081, 0.137657, -0.155291, -0.068948, -0.153716, 0.100276, -0.116337, 0.032923, -0.369659, -0.013343, 0.100927, 0.100109, 0.098868, 0.067812, 0.070158, 0.051094, 0.109616, 0.115643, 0.112481, 0.053038, 0.083692, 0.285078, 0.352516, 0.134065, 0.119151, 0.129234, 0.127125, 0.135311, 0.125946, 0.052354, 0.084551]"
CCC(C)C(=O)c1cc2c(cc1Cl)OCCO2,"[-0.325144, -0.09461, -0.045233, -0.354644, 0.442539, -0.462002, -0.082707, -0.19395, 0.136562, 0.16217, -0.256691, 0.111789, -0.104655, -0.233276, 0.018212, 0.016308, -0.235302, 0.103833, 0.098283, 0.099898, 0.073547, 0.064349, 0.091045, 0.105323, 0.103472, 0.111494, 0.142839, 0.154987, 0.079202, 0.096611, 0.098254, 0.077496]"
Brc1nc(-c2sc(N)nn2)n(C)c1[N+]([O-])=O,"[-0.018487, 0.157566, -0.426095, 0.257863, 0.036663, 0.016724, 0.365125, -0.60178, -0.331731, -0.149251, 0.046269, -0.225876, -0.010797, 0.581726, -0.401424, -0.401168, 0.360881, 0.366839, 0.128455, 0.128691, 0.119808]"
CC(=CC(=O)NCCN1CCOCC1)CCc1ccccc1,"[-0.385287, 0.245538, -0.370037, 0.581065, -0.606785, -0.431125, 0.000726, -0.069689, -0.207641, -0.07469, 0.045167, -0.29849, 0.040291, -0.076438, -0.182795, -0.159683, 0.107094, -0.159588, -0.095426, -0.117961, -0.09347, -0.159452, 0.112604, 0.131723, 0.13196, 0.115679, 0.310493, 0.079035, 0.067206, 0.081788, 0.056064, 0.079592, 0.053437, 0.047983, 0.073293, 0.047597, 0.073915, 0.079819, 0.054604, 0.084879, 0.091912, 0.088029, 0.087581, 0.106862, 0.102361, 0.103132, 0.102362, 0.104764]"
Cc1nn(-c2ccc(Br)cn2)nc1N,"[-0.372219, 0.140945, -0.335393, 0.209665, 0.286082, -0.184892, -0.067757, 0.045968, -0.123157, 0.062122, -0.351104, -0.405609, 0.295124, -0.64326, 0.131155, 0.139067, 0.129546, 0.134773, 0.134663, 0.106895, 0.332116, 0.335272]"
O1O[C@]23[C@H]4O[C@@]1(C)CC[C@H]2[C@H](C)CC[C@H]3[C@@H](CCCC)[C@@H](O)O4,"[-0.214443, -0.15452, 0.10664, 0.304293, -0.378657, 0.473385, -0.448193, -0.264637, -0.137913, -0.089105, 0.052267, -0.35789, -0.158618, -0.159124, -0.056359, -0.106789, -0.154512, -0.127722, -0.073079, -0.332169, 0.399954, -0.574386, -0.379865, 0.048256, 0.145561, 0.138022, 0.139792, 0.106782, 0.105134, 0.076219, 0.084552, 0.077132, 0.047073, 0.103265, 0.105154, 0.101806, 0.075658, 0.07455, 0.082675, 0.078515, 0.071689, 0.065331, 0.06769, 0.075533, 0.071684, 0.064806, 0.063804, 0.061669, 0.098232, 0.094163, 0.097685, 0.020422, 0.388588]"
CC(C)CC1C(=O)N2CCN(CC3CC3)CC2C(=O)N1C,"[-0.365374, 0.137763, -0.373198, -0.209582, 0.003325, 0.459987, -0.562444, -0.187131, -0.023839, -0.056202, -0.205012, -0.038382, -0.024878, -0.234323, -0.244891, -0.074085, -0.010367, 0.453043, -0.551636, -0.13982, -0.212736, 0.103289, 0.106477, 0.103548, 0.039243, 0.102009, 0.108523, 0.10595, 0.085596, 0.094359, 0.09663, 0.092592, 0.0731, 0.055445, 0.087876, 0.075189, 0.049031, 0.075105, 0.109285, 0.108218, 0.108095, 0.110341, 0.092993, 0.061455, 0.076868, 0.126948, 0.102003, 0.109611]"
COc1ccc(N2CC(=O)c3cc(C#N)c(N)nc32)cc1,"[-0.132003, -0.216822, 0.2517, -0.199381, -0.151755, 0.14916, -0.102305, -0.165357, 0.441334, -0.485976, -0.226613, -0.002508, -0.161691, 0.286912, -0.469183, 0.463849, -0.627244, -0.494264, 0.346416, -0.157772, -0.225933, 0.096321, 0.110192, 0.095823, 0.132061, 0.119663, 0.122611, 0.127089, 0.134795, 0.346308, 0.356644, 0.117341, 0.120589]"
BrC(=C)CN(C#N)CC(Br)=C,"[-0.103231, 0.131641, -0.351427, -0.0741, -0.134006, 0.362453, -0.526952, -0.074423, 0.146358, -0.125605, -0.363903, 0.164114, 0.162977, 0.105077, 0.125003, 0.127339, 0.09766, 0.163504, 0.167521]"
Clc1ccc(C(=O)N2C(=O)N(c3ccccc3)CC2=O)cc1,"[-0.134787, 0.168, -0.153904, -0.060969, -0.056128, 0.550472, -0.460716, -0.332911, 0.587615, -0.494008, -0.189758, 0.208632, -0.196605, -0.075499, -0.118463, -0.079019, -0.202097, -0.173116, 0.561727, -0.456164, -0.078851, -0.157144, 0.131797, 0.114909, 0.128525, 0.109856, 0.103212, 0.108966, 0.112648, 0.139726, 0.138661, 0.12365, 0.131742]"
Clc1ccc(-c2n3c([n+](CC#N)c2)CCC3)cc1,"[-0.105571, 0.164699, -0.141899, -0.108592, 0.020727, 0.100748, -0.025051, 0.263991, 0.016705, -0.051438, 0.287492, -0.387044, -0.144292, -0.216996, -0.119508, -0.019995, -0.101885, -0.143728, 0.13604, 0.123301, 0.152999, 0.170104, 0.172137, 0.133847, 0.136788, 0.108832, 0.106874, 0.108666, 0.101366, 0.122853, 0.13783]"
O=C1c2nc3n(c2CC(C)=C1N1CC1)CCC3NC(=O)C,"[-0.457852, 0.356665, -0.031166, -0.414565, 0.219054, -0.072228, 0.110363, -0.222306, 0.097356, -0.365436, -0.035195, -0.172358, -0.122523, -0.147017, -0.006847, -0.195269, 0.111936, -0.483697, 0.649158, -0.599402, -0.479673, 0.125298, 0.121014, 0.122448, 0.121109, 0.118058, 0.106622, 0.115672, 0.1081, 0.102995, 0.090211, 0.084387, 0.109726, 0.105341, 0.076228, 0.306419, 0.152104, 0.147461, 0.147809]"
Cc1nc(N2CCN(C)CC2)nc2c1C(=O)CC(c1cccs1)C2,"[-0.409146, 0.394166, -0.506604, 0.477822, -0.125853, -0.05748, -0.054132, -0.179159, -0.226782, -0.050468, -0.055281, -0.493058, 0.324768, -0.296279, 0.474348, -0.492989, -0.28971, 0.029914, 0.010258, -0.18834, -0.113421, -0.203246, 0.040102, -0.237794, 0.122956, 0.140889, 0.141585, 0.074891, 0.081098, 0.063459, 0.084624, 0.099718, 0.098703, 0.076086, 0.0796, 0.060403, 0.077229, 0.090044, 0.114808, 0.12138, 0.075483, 0.124385, 0.123162, 0.149493, 0.115364, 0.113004]"
c1ccc(Cn2nnnc2C2(c3ccccc3)CCC2)cc1,"[-0.093665, -0.088832, -0.139541, 0.074124, -0.075816, 0.077627, -0.150692, -0.09964, -0.31442, 0.202478, 0.059947, 0.060189, -0.139505, -0.095818, -0.10233, -0.094522, -0.140559, -0.179869, -0.135265, -0.181152, -0.139658, -0.09109, 0.105022, 0.106562, 0.109486, 0.096556, 0.096132, 0.106622, 0.104939, 0.100761, 0.104017, 0.107062, 0.098371, 0.084808, 0.088209, 0.076686, 0.086839, 0.098269, 0.110029, 0.107637]"
Nc1ncnc2c1ncn2C(=O)NC1CCCCC1,"[-0.636746, 0.439712, -0.497869, 0.274855, -0.462651, 0.285887, -0.057048, -0.385409, 0.173752, -0.185192, 0.643093, -0.581268, -0.455291, 0.179537, -0.186106, -0.120572, -0.131147, -0.118506, -0.18491, 0.357836, 0.350298, 0.081419, 0.125058, 0.285589, 0.063158, 0.082255, 0.083231, 0.069087, 0.070599, 0.067892, 0.067639, 0.069335, 0.068617, 0.08111, 0.082758]"
Cc1cc(C(=O)C(C#N)c2nc(-c3c(F)cccc3F)cs2)no1,"[-0.415723, 0.326781, -0.321164, 0.07561, 0.437725, -0.387054, -0.159233, 0.30155, -0.417714, 0.167927, -0.369045, 0.218779, -0.203857, 0.296187, -0.140484, -0.257763, -0.023918, -0.25763, 0.291891, -0.146906, -0.256976, 0.110877, -0.212519, -0.056734, 0.15341, 0.150617, 0.149704, 0.183534, 0.170125, 0.145413, 0.117591, 0.145487, 0.183513]"
O=c1oc(OC)nn1[C@H](c1ccc(-c2ccccc2)cc1)C,"[-0.519089, 0.628679, -0.327344, 0.533843, -0.20327, -0.124821, -0.433744, -0.101993, 0.135132, 0.031114, -0.137418, -0.136347, 0.061519, 0.059023, -0.146232, -0.093154, -0.108162, -0.092327, -0.143157, -0.135977, -0.119755, -0.376349, 0.11354, 0.122259, 0.114389, 0.072423, 0.110516, 0.10975, 0.108184, 0.104097, 0.101384, 0.103946, 0.107094, 0.108341, 0.104468, 0.128136, 0.120455, 0.120845]"
CCNC1CCC(CC)CC1n1cnc(C)c1C,"[-0.354528, 0.071794, -0.474681, 0.113709, -0.175213, -0.16206, 0.038615, -0.109245, -0.325233, -0.208685, 0.075734, -0.072962, 0.071471, -0.48538, 0.145859, -0.366608, 0.064563, -0.369213, 0.106678, 0.105918, 0.106826, 0.033299, 0.057635, 0.250082, 0.046717, 0.077359, 0.084677, 0.067628, 0.076691, 0.042904, 0.063918, 0.069064, 0.097627, 0.097816, 0.098997, 0.069397, 0.084642, 0.058597, 0.104269, 0.111272, 0.110778, 0.128689, 0.1362, 0.11561, 0.11877]"
N#CC(NCC(F)(F)F)c1ccccc1Br,"[-0.422683, 0.280739, 0.09461, -0.391877, -0.199059, 0.774236, -0.256661, -0.247327, -0.249188, -0.00194, -0.099114, -0.09102, -0.066821, -0.134099, 0.067372, -0.110394, 0.07677, 0.263905, 0.126954, 0.112524, 0.115002, 0.115585, 0.116248, 0.126238]"
CCN1C(=O)C2C(c3cccc(F)c3)NC(CC)(C(=O)OC)C2C1=O,"[-0.356905, 0.053645, -0.237297, 0.509476, -0.492763, -0.149943, 0.131494, 0.080662, -0.159422, -0.05645, -0.245547, 0.311951, -0.173112, -0.281381, -0.446743, 0.130339, -0.147339, -0.310711, 0.52566, -0.519694, -0.235516, -0.126747, -0.183398, 0.520358, -0.500264, 0.120264, 0.11514, 0.114894, 0.082284, 0.081615, 0.120391, 0.045315, 0.097207, 0.106899, 0.137125, 0.139541, 0.273485, 0.088118, 0.084264, 0.098887, 0.107666, 0.097033, 0.106599, 0.11377, 0.106263, 0.122888]"
CCC1NC2CC3(C(=O)N(OC)c4ccccc43)C3OCC2C1C3O,"[-0.328064, -0.134781, 0.139256, -0.500764, 0.144467, -0.215882, -0.041211, 0.461588, -0.479684, -0.081036, -0.146947, -0.16867, 0.101684, -0.179789, -0.08417, -0.119726, -0.115693, -0.034638, 0.108769, -0.298622, 0.054376, -0.07594, -0.127116, 0.188336, -0.586875, 0.097102, 0.100748, 0.100998, 0.068128, 0.075068, 0.043475, 0.236473, 0.040286, 0.107515, 0.090739, 0.121811, 0.104364, 0.104922, 0.127577, 0.115512, 0.113096, 0.102902, 0.065552, 0.063495, 0.056365, 0.082412, 0.085468, 0.029418, 0.387706]"
Cn1cnc2c1c(=O)n(CC(=O)Nn1cccc1)c(=O)n2C,"[-0.228298, 0.066162, 0.128177, -0.458957, 0.255009, -0.172484, 0.480718, -0.513762, -0.215943, -0.144586, 0.532347, -0.507446, -0.362376, 0.1989, -0.154732, -0.202259, -0.215294, -0.122879, 0.558889, -0.560582, -0.114887, -0.198476, 0.120849, 0.122344, 0.13856, 0.129924, 0.136312, 0.120885, 0.291401, 0.130535, 0.126337, 0.128438, 0.136686, 0.123005, 0.130282, 0.1172]"
CCOCC1CC1(Br)Br,"[-0.361549, 0.111752, -0.288377, 0.053237, -0.070296, -0.282262, 0.150184, -0.13446, -0.118984, 0.108319, 0.110848, 0.112801, 0.04582, 0.042868, 0.050468, 0.052243, 0.119751, 0.148764, 0.148871]"
Cc1nc(N)nc(C(c2ccccc2)c2ccccc2)c1C(=O)O,"[-0.407131, 0.393298, -0.534855, 0.609234, -0.655638, -0.487123, 0.312068, -0.135608, 0.09492, -0.154113, -0.099949, -0.111071, -0.098308, -0.133423, 0.094522, -0.13872, -0.091875, -0.113489, -0.092988, -0.146212, -0.326735, 0.668988, -0.556684, -0.536587, 0.14094, 0.125554, 0.134854, 0.353999, 0.351855, 0.10008, 0.108993, 0.100257, 0.09836, 0.100886, 0.09654, 0.112585, 0.099805, 0.102357, 0.10285, 0.104237, 0.413327]"
NCc1nc2c(s1)CC(c1cccs1)CC2,"[-0.675513, 0.019027, 0.180338, -0.427862, 0.163665, -0.056992, -0.028455, -0.16759, 0.016045, 0.008304, -0.189995, -0.115286, -0.206387, 0.035563, -0.147497, -0.172237, 0.297666, 0.289412, 0.071649, 0.091525, 0.097687, 0.093466, 0.072739, 0.126867, 0.122533, 0.149052, 0.082589, 0.081593, 0.090593, 0.097503]"
CCOC(=O)c1cc2c(C)n(CC)c(C)c2ccc1=O,"[-0.36173, 0.124873, -0.295511, 0.589563, -0.545742, -0.221263, -0.039311, -0.093104, 0.142101, -0.388737, -0.052114, 0.029752, -0.355713, 0.126036, -0.385727, -0.084197, -0.057231, -0.249405, 0.497953, -0.48681, 0.112471, 0.113418, 0.113735, 0.067276, 0.063151, 0.105388, 0.12759, 0.125297, 0.140465, 0.085726, 0.081572, 0.118828, 0.113605, 0.114435, 0.1392, 0.124918, 0.12285, 0.104043, 0.13235]"
Cc1ccc(-n2ncc3c(C4CC4)n[nH]c(=O)c23)cc1C,"[-0.369081, 0.10091, -0.145353, -0.158929, 0.127633, 0.15039, -0.266306, -0.027249, -0.085933, 0.178232, -0.064727, -0.221936, -0.22398, -0.242872, -0.209162, 0.465989, -0.561516, -0.035478, -0.227597, 0.113371, -0.361553, 0.116423, 0.11768, 0.119388, 0.112079, 0.129906, 0.13249, 0.096742, 0.114543, 0.111279, 0.111561, 0.116829, 0.311284, 0.121305, 0.120928, 0.115152, 0.117558]"
CC(Cn1cnc(C#N)c1C#N)C(=O)c1ccc(F)c(F)c1,"[-0.346501, -0.062719, -0.065836, 0.015707, 0.124383, -0.370418, 0.103311, 0.273028, -0.393951, 0.022171, 0.253631, -0.375944, 0.420407, -0.444976, -0.025611, -0.096401, -0.196048, 0.19742, -0.125744, 0.185492, -0.128145, -0.198288, 0.12169, 0.12174, 0.124964, 0.079504, 0.109082, 0.109881, 0.147365, 0.116459, 0.15291, 0.151438]"
CC1=C2COC(C)(C)CC2=c2c(nn3c2=NCC(=O)C3=O)N1,"[-0.414653, 0.293623, -0.154322, 0.050672, -0.3217, 0.382504, -0.419335, -0.432464, -0.272569, 0.16741, -0.19432, 0.320304, -0.424685, -0.024769, 0.290878, -0.414834, -0.099805, 0.351041, -0.421751, 0.372449, -0.48176, -0.294891, 0.144631, 0.146944, 0.148466, 0.053611, 0.079856, 0.122559, 0.121658, 0.12169, 0.115724, 0.125853, 0.132724, 0.114555, 0.123547, 0.127026, 0.129952, 0.334182]"
CN1CCC2C3CCC4c5cc(O)ccc5CC1C24CC3,"[-0.221888, -0.205929, -0.020142, -0.177591, -0.03141, -0.004314, -0.148405, -0.146113, -0.049927, 0.051716, -0.276822, 0.323496, -0.518177, -0.272108, -0.120315, 0.025295, -0.210558, 0.081944, 0.039738, -0.175717, -0.159332, 0.071925, 0.097262, 0.097411, 0.059893, 0.042211, 0.07071, 0.082989, 0.05411, 0.04719, 0.068083, 0.071099, 0.071062, 0.073556, 0.05867, 0.126745, 0.404509, 0.123593, 0.107978, 0.083513, 0.089503, 0.020827, 0.072964, 0.075587, 0.07132, 0.073846]"
CCCc1nnc2sc(-c3ncccc3OC)nn12,"[-0.32578, -0.056064, -0.198803, 0.249136, -0.290254, -0.306699, 0.163192, 0.052049, 0.137085, 0.069891, -0.319038, 0.063987, -0.096638, -0.181462, 0.201431, -0.191526, -0.135937, -0.219513, 0.047849, 0.097629, 0.099715, 0.101913, 0.07203, 0.071036, 0.1059, 0.107848, 0.090854, 0.126587, 0.132944, 0.120257, 0.104906, 0.105475]"
Fc1ccc2c(I)c[nH]c2n1,"[-0.173512, 0.456271, -0.291256, -0.024543, -0.078874, -0.093335, -0.066435, -0.017907, -0.284892, 0.340277, -0.496562, 0.150839, 0.116647, 0.131886, 0.331396]"
O=C(O)CC(CC(F)(F)C(F)(F)C(F)(F)F)C(=O)O,"[-0.553885, 0.703908, -0.549375, -0.29227, -0.06327, -0.314155, 0.433967, -0.185646, -0.202203, 0.234935, -0.150019, -0.155053, 0.64911, -0.210001, -0.213225, -0.214559, 0.651044, -0.537959, -0.543196, 0.426229, 0.131429, 0.143652, 0.112509, 0.139787, 0.132324, 0.425924]"
CCCC1CCC(N)C(CN(C)Cc2ccco2)C1,"[-0.324157, -0.072737, -0.161406, 0.031803, -0.152431, -0.19291, 0.195007, -0.736334, -0.042581, -0.069351, -0.156835, -0.228181, -0.110794, 0.201585, -0.25887, -0.2041, 0.013972, -0.160369, -0.18835, 0.095526, 0.093331, 0.097067, 0.063533, 0.062893, 0.069612, 0.065469, 0.031305, 0.070364, 0.064555, 0.073467, 0.072515, 0.036956, 0.282592, 0.282894, 0.0563, 0.059494, 0.056579, 0.09576, 0.080345, 0.105409, 0.099326, 0.066014, 0.142594, 0.138687, 0.113607, 0.066932, 0.073913]"
COc1cc(C)c(Cl)c(C)c1CC(C)(C)CN,"[-0.139266, -0.187225, 0.208933, -0.312253, 0.125094, -0.367237, -0.005878, -0.12713, 0.069281, -0.368291, -0.047211, -0.21146, 0.20615, -0.383492, -0.380667, 0.021852, -0.687774, 0.097405, 0.108697, 0.098214, 0.122554, 0.118018, 0.117837, 0.12499, 0.119039, 0.118239, 0.121076, 0.082479, 0.084268, 0.105781, 0.107519, 0.099391, 0.105636, 0.106914, 0.109089, 0.035848, 0.050079, 0.273438, 0.280063]"
Cn1c2c(c(=O)n(C)c1=O)C1(O)C(=O)c3ccccc3C1(O)N2,"[-0.207748, -0.13965, 0.346993, -0.394575, 0.509631, -0.533958, -0.199306, -0.200605, 0.574011, -0.571942, 0.176666, -0.512839, 0.382782, -0.414864, -0.066264, -0.063332, -0.093939, -0.060781, -0.124906, -0.031671, 0.358985, -0.54744, -0.46524, 0.140028, 0.115788, 0.114278, 0.115452, 0.124236, 0.109914, 0.385528, 0.116719, 0.113916, 0.112396, 0.114948, 0.394555, 0.322232]"
O=C(Oc1ccc([N+](Cc2ccccc2)(C)C)cc1)C,"[-0.506095, 0.706404, -0.302823, 0.289916, -0.182385, -0.138575, 0.090886, 0.194733, -0.111588, 0.05189, -0.136259, -0.083569, -0.078135, -0.079968, -0.13741, -0.264256, -0.261289, -0.14177, -0.163213, -0.505456, 0.150074, 0.134674, 0.118897, 0.124125, 0.115686, 0.115624, 0.115875, 0.11269, 0.114611, 0.15004, 0.141482, 0.149523, 0.150271, 0.141104, 0.146001, 0.128189, 0.144044, 0.169538, 0.161814, 0.174701]"
COCCNc1nc2c(Cl)cc(C(=O)OC)c(OC)c2s1,"[-0.136782, -0.251438, 0.038927, -0.009333, -0.347864, 0.33778, -0.47716, 0.168917, 0.062641, -0.114036, -0.153085, -0.191389, 0.586281, -0.531287, -0.254069, -0.127049, 0.230864, -0.181891, -0.128714, -0.147264, 0.002905, 0.103174, 0.081157, 0.081414, 0.057959, 0.0599, 0.075292, 0.083863, 0.31306, 0.130751, 0.103529, 0.102175, 0.111721, 0.113372, 0.102049, 0.10363]"
Cc1cc(C)nc(-n2nc(C)cc2OC(=O)C(C)C)n1,"[-0.409169, 0.383698, -0.342274, 0.387439, -0.410689, -0.476042, 0.484592, -0.030848, -0.354229, 0.293002, -0.385989, -0.401297, 0.336588, -0.312198, 0.60445, -0.492392, -0.017048, -0.343271, -0.354886, -0.457865, 0.128725, 0.137291, 0.136632, 0.140791, 0.136802, 0.137073, 0.134357, 0.13521, 0.130263, 0.129418, 0.178744, 0.088951, 0.115585, 0.117967, 0.11354, 0.111561, 0.109538, 0.115981]"
O=C(OCc1cc(F)cc2cccnc12)C1COc2ccccc2O1,"[-0.491248, 0.56783, -0.269471, 0.036397, 0.044321, -0.255769, 0.309552, -0.158181, -0.288604, 0.062095, -0.083916, -0.144971, 0.105803, -0.355873, 0.131699, 0.02003, -0.003165, -0.23117, 0.138084, -0.197785, -0.110924, -0.11093, -0.193884, 0.141082, -0.237701, 0.093135, 0.094932, 0.139837, 0.149498, 0.118699, 0.120286, 0.088389, 0.101896, 0.091968, 0.097783, 0.133697, 0.105414, 0.10417, 0.136995]"
CCC(NS(=O)(=O)c1cnn(C)c1)C(O)c1ccccc1F,"[-0.322993, -0.131594, 0.132455, -0.588569, 1.206329, -0.604916, -0.585003, -0.245253, 0.015697, -0.319106, 0.234269, -0.257991, -0.060566, 0.174717, -0.537953, -0.096836, -0.10433, -0.120406, -0.068808, -0.224936, 0.252741, -0.155725, 0.101088, 0.103117, 0.0907, 0.080508, 0.083463, 0.066786, 0.310174, 0.137441, 0.135509, 0.126522, 0.135444, 0.152354, 0.043725, 0.382742, 0.108612, 0.107775, 0.106414, 0.136404]"
CCC(CO)NC(CC)C(=O)c1ccc2c(c1)CCN2,"[-0.319842, -0.140065, 0.104218, 0.067514, -0.565436, -0.456321, 0.039743, -0.116529, -0.321125, 0.392628, -0.456442, -0.078215, -0.098539, -0.226083, 0.202241, 0.011005, -0.146498, -0.171871, 0.028841, -0.404659, 0.09636, 0.103157, 0.100757, 0.068362, 0.073104, 0.056731, 0.042952, 0.059498, 0.347151, 0.238608, 0.052217, 0.078323, 0.074128, 0.106142, 0.106466, 0.100995, 0.104619, 0.123239, 0.118653, 0.094416, 0.095051, 0.057762, 0.063028, 0.293716]"
S(C1=C(C#N)C(c2occc2)C(C(=O)C)=C(C)N1)CC(=O)N,"[-0.051232, 0.150519, -0.098056, 0.27168, -0.443797, -0.039722, 0.175575, -0.156501, 0.02945, -0.19911, -0.232665, -0.231394, 0.505643, -0.500215, -0.460277, 0.311748, -0.410665, -0.346535, -0.290924, 0.646018, -0.574834, -0.707722, 0.096109, 0.115506, 0.143041, 0.152349, 0.144596, 0.142094, 0.131609, 0.128822, 0.148901, 0.148608, 0.317849, 0.145801, 0.160938, 0.321903, 0.354892]"
CC(O)C(O)(Cn1cncn1)c1cc(F)ccc1F,"[-0.40706, 0.230999, -0.546966, 0.239658, -0.536421, -0.151515, 0.157448, 0.088928, -0.444429, 0.146454, -0.352628, -0.095238, -0.24442, 0.289645, -0.16427, -0.201333, -0.189115, 0.238392, -0.147075, 0.124284, 0.124869, 0.125347, 0.057055, 0.365727, 0.39652, 0.105788, 0.108457, 0.122483, 0.119283, 0.14405, 0.147206, 0.147877]"
COC(=O)/C=C/c1ccc(OP(=O)(O)O)c(OC)c1,"[-0.124025, -0.260334, 0.611862, -0.57664, -0.28811, -0.027655, 0.101587, -0.145875, -0.181794, 0.162961, -0.431807, 1.529113, -0.826774, -0.671398, -0.696621, 0.167286, -0.190942, -0.133702, -0.261959, 0.104983, 0.104645, 0.114199, 0.144336, 0.119845, 0.12202, 0.145496, 0.461877, 0.463929, 0.103908, 0.114095, 0.105732, 0.139763]"
Cc1cccc(C2N3CCC4(CC3)c3[nH]c5ccccc5c3CCN24)n1,"[-0.406403, 0.324726, -0.216666, -0.035423, -0.177847, 0.198144, 0.128456, -0.281322, -0.013237, -0.220564, 0.182693, -0.232779, -0.014011, 0.083917, -0.332012, 0.16513, -0.206991, -0.12441, -0.148417, -0.144873, -0.047721, -0.088764, -0.148925, -0.02053, -0.272957, -0.45364, 0.122133, 0.130101, 0.129434, 0.128614, 0.114829, 0.111182, 0.051238, 0.06627, 0.077367, 0.093909, 0.08968, 0.095423, 0.088839, 0.074249, 0.07244, 0.319601, 0.12648, 0.103524, 0.102998, 0.110167, 0.078886, 0.090255, 0.049567, 0.077238]"
[S+](O)(c1nc2c([nH]1)cccc2)Cc1c(N)ccc(F)c1,"[0.598552, -0.592135, 0.185583, -0.433725, 0.150642, 0.150411, -0.306313, -0.184089, -0.086661, -0.099476, -0.154193, -0.287088, 0.065253, 0.15406, -0.457223, -0.141664, -0.188976, 0.321405, -0.141535, -0.248255, 0.352505, 0.349606, 0.13226, 0.116041, 0.113946, 0.132897, 0.155741, 0.154893, 0.360218, 0.357719, 0.142184, 0.162034, 0.165384]"
COc1cc(OC)cc(-c2nnc(SC(C(N)=O)C(C)C)o2)c1,"[-0.13288, -0.204339, 0.297825, -0.372094, 0.297605, -0.204592, -0.131322, -0.280391, 0.041167, 0.33258, -0.277575, -0.306075, 0.287816, -0.004777, -0.154261, 0.607679, -0.680724, -0.568871, 0.124944, -0.368475, -0.375198, -0.204313, -0.271516, 0.099843, 0.098993, 0.112717, 0.126515, 0.099656, 0.111392, 0.099833, 0.137045, 0.108897, 0.343367, 0.353884, 0.058491, 0.109509, 0.108109, 0.113037, 0.102606, 0.112296, 0.114821, 0.136773]"
N#CC(C#N)c1nc(-c2ccccc2)nnc1-c1ccccc1,"[-0.389263, 0.297894, -0.068461, 0.308831, -0.397267, 0.188141, -0.340367, 0.339569, -0.007934, -0.098056, -0.092134, -0.075713, -0.091559, -0.101447, -0.2148, -0.134425, 0.094745, 0.015924, -0.13075, -0.078278, -0.089535, -0.086839, -0.127879, 0.165719, 0.107403, 0.11287, 0.108816, 0.111886, 0.105463, 0.114805, 0.113299, 0.109681, 0.111339, 0.118321]"
O=C(Nc1ccccc1C1N=c2ccccc2=N1)C1CCCO1,"[-0.547939, 0.511005, -0.424203, 0.183142, -0.179438, -0.07934, -0.111402, -0.111192, -0.028363, 0.209869, -0.395368, 0.213381, -0.154131, -0.058266, -0.059104, -0.151468, 0.209166, -0.392356, 0.081395, -0.175813, -0.150034, 0.067718, -0.302302, 0.288848, 0.113716, 0.107589, 0.109082, 0.108092, 0.109278, 0.129393, 0.118752, 0.118797, 0.127063, 0.062234, 0.089388, 0.089775, 0.079316, 0.084954, 0.061504, 0.047264]"
O=C1N=C(O)/C(=C(\NCC2OCCC2)C)C(=O)N1c1c(C)cccc1,"[-0.562612, 0.675584, -0.64456, 0.541134, -0.485495, -0.402833, 0.402387, -0.296628, -0.074667, 0.182708, -0.315901, 0.069812, -0.151776, -0.193503, -0.414902, 0.518839, -0.533058, -0.302541, 0.135569, 0.103622, -0.37019, -0.157435, -0.097838, -0.103857, -0.151246, 0.423134, 0.283041, 0.087738, 0.095996, 0.048501, 0.04448, 0.062444, 0.085428, 0.077641, 0.093855, 0.090398, 0.15671, 0.160404, 0.126765, 0.121956, 0.120047, 0.118566, 0.105857, 0.102155, 0.10388, 0.120395]"
CN1CCN(C(=N)Cc2ccc(Br)cc2)CC1,"[-0.234449, -0.184262, -0.052842, -0.049106, -0.192599, 0.43189, -0.749128, -0.28466, 0.115016, -0.138029, -0.134221, 0.107182, -0.146331, -0.134237, -0.124797, -0.032948, -0.048189, 0.097444, 0.101485, 0.073395, 0.088789, 0.063069, 0.060649, 0.075244, 0.302226, 0.1112, 0.123603, 0.118321, 0.122553, 0.124536, 0.11613, 0.065055, 0.080818, 0.054815, 0.07238]"
O=c1c(Cl)cncn1-c1cccc(C(F)(F)F)c1,"[-0.516498, 0.458903, -0.052156, -0.069696, 0.07536, -0.374525, 0.204844, -0.119994, 0.174601, -0.129785, -0.063124, -0.084226, -0.10939, 0.760179, -0.245634, -0.251079, -0.256046, -0.162498, 0.121908, 0.115796, 0.141785, 0.121472, 0.124754, 0.135048]"
Clc1ccc([C@H]2SCCN2S(=O)(=O)C)cc1,"[-0.149147, 0.154979, -0.152224, -0.114934, 0.040539, 0.091472, -0.172481, -0.15785, 0.003541, -0.326594, 1.203155, -0.58029, -0.582979, -0.533097, -0.110658, -0.151286, 0.128699, 0.116002, 0.080013, 0.122831, 0.099665, 0.077376, 0.103631, 0.193184, 0.186396, 0.187816, 0.11297, 0.12927]"
CC(C)(C(=O)O)n1nnc(C(=O)O)c1CCc1ccccc1,"[-0.404726, 0.165235, -0.406126, 0.605184, -0.496632, -0.517468, 0.036224, -0.124499, -0.184028, -0.099469, 0.649215, -0.550468, -0.530617, 0.1662, -0.195182, -0.160201, 0.105674, -0.150068, -0.088734, -0.112298, -0.091037, -0.158231, 0.14771, 0.117341, 0.139258, 0.130338, 0.149328, 0.136813, 0.374692, 0.424967, 0.116797, 0.105163, 0.097751, 0.076739, 0.111645, 0.102376, 0.104966, 0.104388, 0.101782]"
CC(C#N)Oc1ccc(C2NC(N)=Nc3nc4ccccc4n32)cc1,"[-0.408741, 0.220939, 0.270673, -0.418824, -0.264284, 0.271433, -0.194581, -0.084092, -0.041972, 0.266202, -0.479444, 0.618874, -0.678344, -0.62627, 0.47954, -0.536635, 0.158582, -0.167075, -0.125127, -0.116322, -0.187843, 0.099678, -0.224251, -0.098323, -0.237808, 0.14274, 0.145456, 0.135445, 0.083656, 0.137887, 0.114827, 0.058385, 0.315399, 0.356057, 0.347718, 0.12077, 0.099632, 0.100224, 0.109424, 0.109735, 0.126656]"
O=C(c1c(OCC)cccc1)/C=C/c1ccncc1,"[-0.469989, 0.470201, -0.163195, 0.264058, -0.230053, 0.117351, -0.372459, -0.244755, -0.039308, -0.143609, -0.064675, -0.170984, -0.139466, 0.154944, -0.201702, 0.097066, -0.36115, 0.093923, -0.197508, 0.073091, 0.060266, 0.122813, 0.110194, 0.111175, 0.126442, 0.110233, 0.111238, 0.112548, 0.133985, 0.113528, 0.123084, 0.084046, 0.086586, 0.122081]"
CCn1c2c(c3ccccc13)CC(C(=O)O)NC2c1ccccc1,"[-0.355283, 0.027875, -0.065753, 0.020593, -0.080301, -0.03545, -0.132541, -0.137247, -0.109152, -0.193181, 0.104732, -0.1787, 0.018785, 0.661167, -0.555471, -0.557974, -0.455238, 0.07919, 0.056346, -0.142569, -0.088817, -0.106434, -0.083455, -0.136331, 0.113339, 0.111306, 0.11425, 0.065814, 0.08033, 0.105441, 0.098625, 0.098061, 0.110117, 0.091305, 0.097279, 0.090872, 0.430066, 0.248313, 0.062324, 0.108249, 0.104138, 0.104869, 0.102758, 0.107752]"
FC(F)(F)C(=O)N(CCCC[C@H](NC(=O)OC(C)(C)C)C=O)C,"[-0.23336, 0.679234, -0.226061, -0.236289, 0.300836, -0.481992, -0.089473, -0.027626, -0.150271, -0.125383, -0.173907, 0.089317, -0.503498, 0.734086, -0.598744, -0.374705, 0.450213, -0.437603, -0.437961, -0.425371, 0.331261, -0.402454, -0.237967, 0.079051, 0.090083, 0.082625, 0.087865, 0.072255, 0.079223, 0.094108, 0.088056, 0.081055, 0.309394, 0.124647, 0.125324, 0.120765, 0.125236, 0.125336, 0.122226, 0.121485, 0.122086, 0.121438, 0.05116, 0.128457, 0.110221, 0.115622]"
O=C(OC)[C@@H]1[C@H](c2[nH]c3c(cccc3)c2)C[C@@H]2O[C@H]1CC2,"[-0.505249, 0.59042, -0.270984, -0.124037, -0.219348, -0.017459, 0.17733, -0.350214, 0.168317, 0.023381, -0.145837, -0.138202, -0.111567, -0.213076, -0.3119, -0.238382, 0.210525, -0.336433, 0.193056, -0.19603, -0.199274, 0.108253, 0.100876, 0.102146, 0.103368, 0.069182, 0.311312, 0.10975, 0.096774, 0.095849, 0.119328, 0.145362, 0.091264, 0.100109, 0.050965, 0.05638, 0.091571, 0.088014, 0.087336, 0.087122]"
Cc1ccc(S(=O)(=O)N2CCOC23CCNCC3)cc1,"[-0.382758, 0.186635, -0.154988, -0.07591, -0.120426, 1.125029, -0.561311, -0.565423, -0.394566, -0.032805, 0.066725, -0.320754, 0.412975, -0.299343, 0.031493, -0.454383, 0.026786, -0.27387, -0.075284, -0.15471, 0.12343, 0.126708, 0.121644, 0.120597, 0.115215, 0.072728, 0.077484, 0.072834, 0.056557, 0.107206, 0.101918, 0.062782, 0.060284, 0.242499, 0.062601, 0.065814, 0.091672, 0.097355, 0.119132, 0.118426]"
Cc1nn(C)c(-c2ccc(Cl)s2)c1C(=O)O,"[-0.38091, 0.260727, -0.384854, 0.187997, -0.250049, 0.100112, -0.034596, -0.107661, -0.186873, 0.057606, -0.063539, 0.055267, -0.289927, 0.673238, -0.577836, -0.535997, 0.129592, 0.128675, 0.130039, 0.139028, 0.118708, 0.125066, 0.138465, 0.153208, 0.414514]"
COc1ccnc(Oc2ccc(C)cc2C)c1C#N,"[-0.133153, -0.173841, 0.307593, -0.327935, 0.1712, -0.437285, 0.421359, -0.236629, 0.179089, -0.185, -0.157868, 0.153895, -0.374643, -0.214078, 0.073119, -0.360158, -0.230261, 0.319625, -0.450789, 0.106936, 0.106929, 0.11961, 0.143994, 0.098855, 0.131825, 0.112602, 0.117225, 0.117948, 0.117405, 0.114122, 0.123283, 0.121363, 0.123664]"
O=C(Nc1nc(Cc2ccc(F)cc2)n[nH]1)c1ccon1,"[-0.498836, 0.534434, -0.425836, 0.478042, -0.559303, 0.354526, -0.237548, 0.090931, -0.11617, -0.227526, 0.29337, -0.171305, -0.230289, -0.114741, -0.349987, -0.205403, 0.062149, -0.231303, 0.062469, -0.011533, -0.214901, 0.338686, 0.116803, 0.118647, 0.112037, 0.137901, 0.140163, 0.112753, 0.32588, 0.170525, 0.145363]"
FCCc1ccc(OCCCN2CCCCC2)cc1,"[-0.208382, 0.120201, -0.22627, 0.075435, -0.125573, -0.24368, 0.2571, -0.24612, 0.068294, -0.184171, -0.025964, -0.228143, -0.022277, -0.149444, -0.113962, -0.151952, -0.026162, -0.214682, -0.136961, 0.051144, 0.049263, 0.097743, 0.098951, 0.108366, 0.113967, 0.060841, 0.061603, 0.083757, 0.085534, 0.064699, 0.046277, 0.062467, 0.041109, 0.073252, 0.067405, 0.065723, 0.062698, 0.069928, 0.06521, 0.061693, 0.058763, 0.125405, 0.106915]"
CN(C)C(=O)Oc1cccn2cc(-c3ccccc3)nc12,"[-0.214116, -0.124804, -0.219675, 0.648001, -0.568092, -0.272983, 0.183421, -0.200573, -0.144718, -0.036842, 0.075407, -0.203529, 0.140798, 0.045856, -0.118958, -0.097257, -0.105405, -0.098146, -0.135753, -0.453569, 0.18538, 0.10713, 0.117485, 0.101392, 0.109224, 0.11033, 0.099729, 0.148014, 0.131187, 0.123944, 0.14324, 0.105776, 0.105267, 0.10296, 0.104352, 0.105525]"
Cn1c(=O)c2c(nc(SCC#N)n2CC#N)n(C)c1=O,"[-0.197142, -0.196592, 0.472306, -0.529412, -0.167343, 0.277639, -0.46511, 0.225534, -0.002636, -0.176523, 0.32868, -0.444703, -0.012406, -0.059201, 0.299807, -0.420078, -0.125233, -0.19835, 0.568704, -0.55644, 0.118976, 0.116731, 0.128326, 0.178706, 0.16703, 0.138967, 0.160501, 0.115918, 0.127879, 0.125464]"
CC1CCCC(C)N1C(=O)Cc1nc2ccc(N)cc2o1,"[-0.389286, 0.184001, -0.185536, -0.109976, -0.18215, 0.181511, -0.39434, -0.240177, 0.532838, -0.571177, -0.35944, 0.437931, -0.474119, 0.092035, -0.125328, -0.251036, 0.317509, -0.670952, -0.339934, 0.201611, -0.237927, 0.113807, 0.119409, 0.108936, 0.053893, 0.088834, 0.072623, 0.067935, 0.070047, 0.075299, 0.088089, 0.043014, 0.117863, 0.112667, 0.115995, 0.143709, 0.145292, 0.123627, 0.120795, 0.322467, 0.331124, 0.148518]"
COc1ccc(C2(C)CNC(C)(C)CO2)cc1C,"[-0.134861, -0.200091, 0.188663, -0.244273, -0.124873, -0.003861, 0.289889, -0.425447, -0.075144, -0.463619, 0.29964, -0.417787, -0.406982, -0.000269, -0.300996, -0.189816, 0.053948, -0.355605, 0.094796, 0.0925, 0.10789, 0.113314, 0.100541, 0.121327, 0.125472, 0.109228, 0.082027, 0.051788, 0.249673, 0.112454, 0.113016, 0.113239, 0.107942, 0.114271, 0.115894, 0.056714, 0.076211, 0.109466, 0.113469, 0.117389, 0.112863]"
CC1=CC(C)(C)Nc2ccc(OS(C)(=O)=O)cc21,"[-0.369212, 0.119757, -0.251898, 0.365629, -0.424272, -0.414336, -0.418234, 0.210614, -0.215328, -0.182201, 0.228422, -0.387973, 1.305272, -0.530183, -0.588811, -0.589665, -0.237771, -0.035608, 0.118898, 0.121278, 0.119103, 0.115349, 0.115771, 0.118723, 0.118633, 0.112192, 0.117311, 0.1177, 0.282589, 0.120846, 0.132616, 0.191601, 0.193925, 0.19172, 0.127547]"
CCOC(=O)c1snnc1-c1ccccc1OC,"[-0.365898, 0.129318, -0.29129, 0.598752, -0.505225, -0.188568, 0.1849, -0.158942, -0.129115, 0.159092, -0.076592, -0.091914, -0.134513, -0.055335, -0.238106, 0.24093, -0.200433, -0.125025, 0.117949, 0.116163, 0.119303, 0.061387, 0.070855, 0.110912, 0.109956, 0.109027, 0.124433, 0.108213, 0.099476, 0.10029]"
S(c1oc(C)nn1)c1c(=O)c2c(oc1C)cccc2,"[0.01224, 0.290249, -0.225393, 0.447779, -0.441023, -0.324251, -0.298572, -0.233229, 0.409329, -0.492821, -0.12747, 0.246422, -0.18166, 0.360689, -0.424628, -0.203527, -0.042398, -0.114561, -0.065492, 0.159756, 0.161156, 0.155701, 0.157493, 0.132197, 0.154654, 0.140473, 0.108727, 0.115915, 0.122245]"
COc1ccc2c(c1)C1(CCN(S(C)(=O)=O)C1)C(=O)N2,"[-0.124, -0.22081, 0.23791, -0.241852, -0.17851, 0.159149, -0.016301, -0.230077, 0.000106, -0.164548, 0.001618, -0.327445, 1.23021, -0.526519, -0.596927, -0.593219, -0.035453, 0.532484, -0.542302, -0.417484, 0.091276, 0.091785, 0.108192, 0.120989, 0.127066, 0.131643, 0.101968, 0.098208, 0.081443, 0.058528, 0.180685, 0.184618, 0.184962, 0.079451, 0.08242, 0.330735]"
O=C1c2ccccc2OCC12CC2c1ccccc1,"[-0.479102, 0.411602, -0.169702, -0.060939, -0.139471, -0.041672, -0.22536, 0.267858, -0.2405, 0.032148, -0.032157, -0.259482, -0.073062, 0.089947, -0.149558, -0.094891, -0.113061, -0.090142, -0.149203, 0.112955, 0.107983, 0.109016, 0.135793, 0.06903, 0.086585, 0.131924, 0.12913, 0.105476, 0.107455, 0.104129, 0.104446, 0.101667, 0.111156]"
Cc1nn(C)cc1NC(=O)C(C)n1nc(C(F)(F)F)c(Cl)c1C,"[-0.37124, 0.144765, -0.398309, 0.227282, -0.249085, -0.206364, 0.064654, -0.380488, 0.502191, -0.504205, 0.024798, -0.374017, 0.108785, -0.296898, -0.099324, 0.776477, -0.25624, -0.254635, -0.238097, -0.038674, -0.057184, 0.150561, -0.392261, 0.121514, 0.121908, 0.13867, 0.123163, 0.131337, 0.117622, 0.144867, 0.3154, 0.099865, 0.127819, 0.134261, 0.130853, 0.13687, 0.14186, 0.131498]"
S1C2=C[C@@H](O)[C@H]3N4c5c6c(c(O)c7c5[C@]2(C[C@H]1N=7)C3)N=CC=6CC4,"[-0.117459, 0.033919, -0.293407, 0.229002, -0.552362, 0.059964, -0.120293, 0.153541, -0.100462, 0.00302, 0.267944, -0.408924, 0.163817, -0.222112, 0.130969, -0.240322, 0.157317, -0.38952, -0.224083, -0.413312, 0.048718, 0.028722, -0.163271, -0.020134, 0.130973, 0.049317, 0.368092, 0.065653, 0.414425, 0.107441, 0.1153, 0.088141, 0.100563, 0.106195, 0.104872, 0.09001, 0.102368, 0.083386, 0.06199]"
s1c(-n2c(O)cc(=O)cc2)nc(C)c1C(=O)NCc1ccccc1,"[0.081835, 0.256525, -0.103185, 0.441232, -0.477542, -0.466161, 0.483438, -0.549758, -0.287182, 0.063054, -0.427788, 0.273108, -0.387617, -0.245154, 0.558769, -0.54688, -0.412677, -0.014224, 0.069015, -0.155681, -0.092004, -0.106168, -0.090689, -0.140877, 0.435375, 0.173126, 0.151213, 0.120593, 0.119721, 0.140027, 0.133686, 0.296774, 0.082143, 0.098561, 0.105462, 0.101381, 0.10251, 0.10536, 0.110679]"
CC(=O)N1c2ccc(-c3nc4n(c3CN)CCS4)cc2CC1C,"[-0.475612, 0.573971, -0.564361, -0.20823, 0.138973, -0.180657, -0.136028, 0.044725, 0.068227, -0.479727, 0.214382, -0.069054, -0.000864, 0.035229, -0.684113, 0.006394, -0.143248, -0.080989, -0.174653, 0.032511, -0.213555, 0.184444, -0.394023, 0.140991, 0.151167, 0.146583, 0.126741, 0.108188, 0.07276, 0.072246, 0.288042, 0.26969, 0.087017, 0.086946, 0.114813, 0.115858, 0.118677, 0.10793, 0.09976, 0.048104, 0.12241, 0.119439, 0.108897]"
Cc1ccc(Br)c(C(N)C(C)C)c1F,"[-0.356608, 0.044115, -0.12714, -0.167359, 0.086146, -0.116737, -0.093452, 0.155886, -0.696122, 0.071135, -0.362148, -0.366976, 0.185953, -0.139439, 0.120511, 0.12008, 0.122512, 0.11933, 0.119196, 0.059308, 0.284445, 0.269317, 0.049594, 0.101378, 0.09542, 0.111521, 0.101738, 0.10674, 0.101659]"
CC(=O)c1c(N2CCCC2)nc(-c2ccccc2)sc1=N,"[-0.479372, 0.560465, -0.493315, -0.335154, 0.316924, -0.099789, -0.016354, -0.139449, -0.134626, -0.017853, -0.38817, 0.241657, 0.027218, -0.124429, -0.089779, -0.095235, -0.09028, -0.122585, -0.110887, 0.324353, -0.677055, 0.155496, 0.1414, 0.136468, 0.075972, 0.067959, 0.076953, 0.083872, 0.081966, 0.078823, 0.074998, 0.086303, 0.114516, 0.109588, 0.107401, 0.110408, 0.114848, 0.326744]"
Nc1nonc1-c1nc(-c2ccc(O)c(F)c2)cs1,"[-0.621375, 0.355426, -0.346816, 0.079168, -0.204908, 0.020784, 0.141032, -0.350086, 0.186668, 0.036445, -0.122834, -0.229202, 0.212207, -0.483789, 0.18664, -0.133019, -0.243841, -0.260603, 0.115866, 0.322463, 0.354197, 0.115038, 0.136109, 0.416366, 0.14611, 0.171954]"
Cc1c(C(=O)O)cc(C(C)(C)C)n1CCCN1CCOCC1,"[-0.390289, 0.205661, -0.236795, 0.663246, -0.598926, -0.549593, -0.264056, 0.066596, 0.226503, -0.373754, -0.384536, -0.384416, -0.056309, -0.022348, -0.183989, -0.034409, -0.21368, -0.06406, 0.04844, -0.309671, 0.043629, -0.077755, 0.131814, 0.132267, 0.121325, 0.409254, 0.133124, 0.112055, 0.111883, 0.111062, 0.113294, 0.104036, 0.113877, 0.101369, 0.113538, 0.112377, 0.084347, 0.079107, 0.082439, 0.089248, 0.04475, 0.072002, 0.059578, 0.071609, 0.073983, 0.048757, 0.046307, 0.064881, 0.086742, 0.065486]"
s1c2c(n(CCSC)c1=O)ccc(OC(F)(F)F)c2,"[-0.043308, 0.002879, 0.128534, -0.136874, -0.012339, -0.179078, -0.10151, -0.352366, 0.432254, -0.478772, -0.153467, -0.178156, 0.253323, -0.401198, 0.961545, -0.262897, -0.262483, -0.250771, -0.215532, 0.085685, 0.096968, 0.116106, 0.112991, 0.152226, 0.130339, 0.132783, 0.128496, 0.139943, 0.154681]"
O=C(NCC(C1CC=CO1)N1CCCC1)C1=c2ccccc2=NC1,"[-0.547611, 0.507062, -0.401382, -0.020342, 0.017439, 0.16111, -0.166007, -0.256919, 0.045298, -0.236974, -0.223701, -0.023198, -0.125089, -0.126651, -0.025023, -0.096956, 0.030629, -0.11377, -0.082201, -0.061902, -0.168284, 0.231839, -0.396425, -0.065446, 0.281483, 0.079324, 0.08188, 0.070792, 0.043198, 0.084713, 0.085363, 0.131257, 0.116981, 0.046399, 0.043186, 0.068798, 0.067792, 0.066972, 0.07126, 0.042424, 0.049151, 0.114713, 0.109859, 0.112721, 0.123806, 0.129828, 0.122606]"
Cn1c(C(C)(C)N)cc2c(Br)cccc12,"[-0.2178, -0.011157, 0.086843, 0.346303, -0.428128, -0.402895, -0.721621, -0.306406, -0.031632, 0.080897, -0.135628, -0.184734, -0.090225, -0.198008, 0.113883, 0.106885, 0.11441, 0.121157, 0.118699, 0.120644, 0.110081, 0.120073, 0.114692, 0.122529, 0.297654, 0.289518, 0.125375, 0.119731, 0.105826, 0.113035]"
COc1ccc(N(C(C)C2CC2)S(=O)(=O)CC2CCOC2)cc1,"[-0.128354, -0.2188, 0.261822, -0.231897, -0.123512, 0.165286, -0.394743, 0.185866, -0.393534, -0.054494, -0.244377, -0.22996, 1.162834, -0.58997, -0.582758, -0.351058, 0.037047, -0.201712, 0.073393, -0.310044, 0.035179, -0.13135, -0.209974, 0.094643, 0.108529, 0.095839, 0.120312, 0.123073, 0.048611, 0.108501, 0.122962, 0.119345, 0.081542, 0.111628, 0.111708, 0.110635, 0.110969, 0.145399, 0.142217, 0.068582, 0.09433, 0.090196, 0.063047, 0.039643, 0.069097, 0.050758, 0.116229, 0.127315]"
CCOC(=O)c1ncc(Br)cc1Cl,"[-0.363778, 0.124261, -0.283328, 0.556285, -0.498917, 0.044073, -0.272905, 0.045534, 0.082774, -0.088337, -0.141852, 0.105828, -0.067316, 0.118709, 0.115028, 0.118393, 0.067102, 0.073684, 0.111326, 0.153438]"
Cc1cnnn1Cc1ncn2c1CN(CC1CC1)CCC2,"[-0.385892, 0.169847, -0.157287, -0.275979, -0.188507, 0.095321, -0.078286, 0.069073, -0.475586, 0.070572, -0.009304, 0.02673, -0.082755, -0.223133, -0.044243, -0.01679, -0.243218, -0.247106, -0.035708, -0.181967, -0.024229, 0.130794, 0.146925, 0.137492, 0.149371, 0.111561, 0.119229, 0.123905, 0.091105, 0.075945, 0.05003, 0.071876, 0.078442, 0.110531, 0.109258, 0.113407, 0.110945, 0.068634, 0.067532, 0.0868, 0.099195, 0.09763, 0.08784]"
COc1cc(C)cc(C)c1-c1cnc(CCN)s1,"[-0.131385, -0.217281, 0.236061, -0.324347, 0.198644, -0.375358, -0.28165, 0.153963, -0.374092, -0.135504, 0.01654, -0.031308, -0.401747, 0.212372, -0.221942, 0.092015, -0.721494, -0.015332, 0.102249, 0.113217, 0.101977, 0.12686, 0.122296, 0.121636, 0.120979, 0.116938, 0.121112, 0.122672, 0.114268, 0.125348, 0.117458, 0.106171, 0.058804, 0.038296, 0.29697, 0.294596]"
C#Cc1ccc(C23OCC(C4CC4C)(CO2)CO3)cc1,"[-0.3631, -0.015417, 0.114176, -0.11952, -0.098988, -0.03518, 0.589944, -0.373305, 0.038649, 0.013771, -0.091661, -0.281347, 0.02292, -0.337642, 0.03998, -0.383182, 0.037249, -0.376489, -0.101858, -0.122138, 0.247083, 0.115032, 0.116052, 0.068611, 0.072999, 0.086475, 0.111676, 0.118305, 0.073391, 0.102574, 0.108433, 0.102977, 0.072104, 0.068608, 0.071377, 0.072277, 0.119267, 0.115896]"
Clc1cc(-c2n(C)nc(C(=O)OCC)c2C#CCO)ccc1,"[-0.13002, 0.166349, -0.191111, 0.071103, 0.031651, 0.196719, -0.251406, -0.298162, -0.023547, 0.56407, -0.523383, -0.279516, 0.119104, -0.363626, -0.002774, -0.10254, -0.1281, 0.163231, -0.556166, -0.143326, -0.063201, -0.15954, 0.131367, 0.130373, 0.123957, 0.141087, 0.067933, 0.066103, 0.115766, 0.116247, 0.116308, 0.078096, 0.0713, 0.384615, 0.114562, 0.113201, 0.133277]"
O=C(OCC)c1n(-n2c(=O)c3c(nc2C)cccc3)c(N)cc1N,"[-0.576816, 0.534846, -0.294412, 0.134153, -0.373992, -0.282449, -0.057508, -0.126831, 0.472373, -0.509089, -0.138738, 0.24146, -0.491723, 0.425162, -0.4387, -0.168373, -0.060852, -0.113183, -0.069699, 0.396616, -0.648652, -0.456826, 0.333313, -0.612488, 0.059932, 0.059277, 0.112213, 0.115676, 0.116702, 0.151341, 0.145224, 0.142654, 0.122423, 0.110644, 0.112052, 0.113046, 0.352999, 0.336759, 0.168653, 0.327463, 0.335344]"
O=c1n(-c2ccccc2)n(C)c(C)c1C(=O)/C=C/c1c(O)cccc1,"[-0.501652, 0.473272, -0.150472, 0.167848, -0.193207, -0.081623, -0.118127, -0.08171, -0.168002, -0.003683, -0.245608, 0.286132, -0.409089, -0.338842, 0.486798, -0.503001, -0.22317, -0.059576, -0.048729, 0.283006, -0.488515, -0.223576, -0.066274, -0.142403, -0.103396, 0.116274, 0.108141, 0.105387, 0.10856, 0.12498, 0.117885, 0.124545, 0.128411, 0.149706, 0.154411, 0.143782, 0.127495, 0.10011, 0.395108, 0.130367, 0.103177, 0.106344, 0.108917]"
COc1nc(=O)n(C2CCCO2)cc1Br,"[-0.124601, -0.195445, 0.441846, -0.560098, 0.639368, -0.576675, -0.173482, 0.300784, -0.215277, -0.153357, 0.077264, -0.315609, 0.067167, -0.144723, -0.085634, 0.110278, 0.107852, 0.115466, 0.054913, 0.112363, 0.104142, 0.0833, 0.092419, 0.061225, 0.051304, 0.125212]"
CCc1cnc(I)c(OC2CC2)c1,"[-0.320968, -0.116358, 0.095852, 0.005042, -0.309367, 0.087145, -0.103175, 0.212235, -0.235254, 0.16652, -0.268669, -0.258993, -0.237837, 0.104292, 0.103012, 0.10499, 0.084011, 0.083799, 0.093146, 0.072414, 0.124881, 0.129942, 0.133306, 0.120608, 0.129427]"
S=c1ssc(=NC(=S)N(C)C)n1Cc1ccccc1,"[-0.407384, 0.1791, -0.127003, 0.004952, 0.30375, -0.441953, 0.308234, -0.239883, 0.009184, -0.226327, -0.219441, -0.035611, -0.055803, 0.075402, -0.136141, -0.092038, -0.102541, -0.092326, -0.140953, 0.114044, 0.113816, 0.129568, 0.124694, 0.115474, 0.116356, 0.102076, 0.103926, 0.104219, 0.106661, 0.102821, 0.101195, 0.101933]"
s1c2c(cc1)NC(=O)CSC2c1cc(OC)c(O)c(OC)c1,"[0.062218, -0.102509, 0.175664, -0.207067, -0.169071, -0.41782, 0.58796, -0.570529, -0.295636, -0.084755, -0.020762, 0.090966, -0.311138, 0.155712, -0.212748, -0.118176, 0.083635, -0.457653, 0.174361, -0.192647, -0.122573, -0.285538, 0.142727, 0.1559, 0.31856, 0.143384, 0.158211, 0.091351, 0.121097, 0.10943, 0.098357, 0.098714, 0.386781, 0.097509, 0.09273, 0.097261, 0.126096]"
OC1C=C2C3CN(Cc4cc5c(cc43)OCO5)C2CC1O,"[-0.584208, 0.213896, -0.233178, 0.03382, -0.068564, -0.066583, -0.250759, -0.071657, 0.012286, -0.253984, 0.152606, 0.152164, -0.253779, 0.029904, -0.259042, 0.222918, -0.259579, 0.083172, -0.254953, 0.192667, -0.585564, 0.379781, 0.043771, 0.117023, 0.087464, 0.079413, 0.08994, 0.081246, 0.076685, 0.142096, 0.138291, 0.074631, 0.074084, 0.064751, 0.088776, 0.09715, 0.034966, 0.378346]"
Cc1ccc(C(O)C23CC4CC(CC(C4)C2)C3)cn1,"[-0.407901, 0.311724, -0.207069, -0.07686, -0.035775, 0.162771, -0.543293, 0.103615, -0.214308, 0.04457, -0.188914, 0.046932, -0.189597, 0.043253, -0.191222, -0.206974, -0.204696, 0.056271, -0.396879, 0.126973, 0.126043, 0.124708, 0.123985, 0.111165, 0.032984, 0.368332, 0.074044, 0.072777, 0.045646, 0.067452, 0.071214, 0.043597, 0.067014, 0.07091, 0.04456, 0.069426, 0.067753, 0.072246, 0.079795, 0.070751, 0.080127, 0.082851]"
Nc1ccccc1-n1c(N)nc2ccc(F)c(F)c12,"[-0.650244, 0.22039, -0.211894, -0.0744, -0.128071, -0.141857, 0.060352, -0.156541, 0.51394, -0.670382, -0.563788, 0.167473, -0.160516, -0.22632, 0.158294, -0.140316, 0.097964, -0.119829, -0.016835, 0.311942, 0.32646, 0.120795, 0.105447, 0.109061, 0.122794, 0.321054, 0.356771, 0.127464, 0.140793]"
Cc1cc2oc(=O)cc(N3CCOCC3)c2c(=O)o1,"[-0.431961, 0.412694, -0.409724, 0.377899, -0.249135, 0.60048, -0.555236, -0.486219, 0.284927, -0.088532, -0.062996, 0.043324, -0.302149, 0.037478, -0.070905, -0.326152, 0.568819, -0.523834, -0.260423, 0.152332, 0.152414, 0.145483, 0.176464, 0.154427, 0.084248, 0.100098, 0.083031, 0.060286, 0.053993, 0.084455, 0.093918, 0.100497]"
Cn1c(-c2c(N)oc3ccc(O)cc23)nc2ccccc12,"[-0.210454, -0.037802, 0.315953, -0.305043, 0.460404, -0.636557, -0.237196, 0.153935, -0.162127, -0.28062, 0.315606, -0.514645, -0.275702, 0.024281, -0.517951, 0.148872, -0.168215, -0.121, -0.114551, -0.187118, 0.070884, 0.118966, 0.118292, 0.10866, 0.341757, 0.36124, 0.134255, 0.124858, 0.405843, 0.13018, 0.117152, 0.101693, 0.103128, 0.113023]"
O=C1CC2(CCCN(Cc3ccccc3)C2)OC=C1c1ccccc1,"[-0.489893, 0.472501, -0.360076, 0.30288, -0.217434, -0.127799, -0.028819, -0.178539, -0.07711, 0.085106, -0.137007, -0.09739, -0.11371, -0.094044, -0.160039, -0.125309, -0.21686, 0.13363, -0.225031, 0.09634, -0.155607, -0.09649, -0.107998, -0.09632, -0.138572, 0.132699, 0.135448, 0.103202, 0.09347, 0.077443, 0.07351, 0.065668, 0.040202, 0.083445, 0.056645, 0.102497, 0.102335, 0.102162, 0.100542, 0.105074, 0.081725, 0.071063, 0.108836, 0.102319, 0.100082, 0.101263, 0.103, 0.110963]"
CC(=O)C(NC(=O)CN(C)c1ccc(C)cc1C)C(C)C,"[-0.476779, 0.523076, -0.466263, 0.002415, -0.440928, 0.562204, -0.580813, -0.168244, -0.137357, -0.226508, 0.098444, -0.185231, -0.168383, 0.15103, -0.374523, -0.216275, 0.089595, -0.370802, 0.079966, -0.368697, -0.366726, 0.163109, 0.144756, 0.142443, 0.070131, 0.296478, 0.097695, 0.096068, 0.107634, 0.109609, 0.085566, 0.114707, 0.106232, 0.115434, 0.115928, 0.114951, 0.110474, 0.111743, 0.118923, 0.119204, 0.051425, 0.102714, 0.104058, 0.113632, 0.107117, 0.108425, 0.112342]"
CC1Sc2ccc(CCCCC(C)(C)N)cc2NC1=O,"[-0.338929, -0.059603, -0.095705, -0.050448, -0.114261, -0.178081, 0.124596, -0.172646, -0.114566, -0.119399, -0.221085, 0.38713, -0.405948, -0.402315, -0.741689, -0.255933, 0.202535, -0.422719, 0.547886, -0.537719, 0.123312, 0.119239, 0.124561, 0.110728, 0.115664, 0.112625, 0.086103, 0.080848, 0.067478, 0.068513, 0.061725, 0.068415, 0.073587, 0.074085, 0.108714, 0.106864, 0.11157, 0.110562, 0.109188, 0.114948, 0.285086, 0.284656, 0.12883, 0.321598]"
Cn1ccnc1C(Nc1cccnc1)c1ccco1,"[-0.222944, 0.041995, -0.152305, -0.047882, -0.432153, 0.21094, 0.030985, -0.402515, 0.192148, -0.163281, -0.124046, 0.039595, -0.332811, -0.013257, 0.148214, -0.23728, -0.203605, 0.027423, -0.141741, 0.129916, 0.114441, 0.107499, 0.134419, 0.118286, 0.090054, 0.272987, 0.11223, 0.113669, 0.079999, 0.100708, 0.146415, 0.142373, 0.119524]"
Brc1cnn(-c2nc3ccccc3o2)c1,"[-0.063873, -0.000642, -0.013885, -0.249766, 0.089362, 0.462374, -0.468105, 0.140685, -0.147819, -0.107768, -0.090792, -0.188502, 0.17769, -0.235382, -0.096905, 0.146493, 0.130894, 0.107848, 0.111036, 0.13836, 0.158696]"
Cc1ccccc1C1CC(C)N(C(=O)C(C(C)C)N2CCCC2=O)C1,"[-0.374439, 0.107145, -0.162483, -0.104497, -0.110205, -0.14961, 0.015537, -0.004059, -0.208647, 0.18528, -0.391135, -0.185765, 0.452041, -0.545349, -0.02582, 0.091361, -0.364602, -0.362903, -0.169025, -0.021673, -0.133098, -0.257434, 0.516928, -0.593437, -0.059885, 0.117722, 0.115285, 0.120366, 0.103524, 0.100261, 0.104442, 0.103392, 0.066327, 0.088704, 0.094047, 0.047131, 0.112854, 0.115277, 0.115364, 0.073114, 0.048198, 0.108448, 0.108606, 0.108042, 0.110153, 0.105409, 0.107131, 0.069509, 0.073527, 0.081777, 0.077916, 0.113864, 0.114574, 0.079318, 0.07149]"
CCN(CC)C(=O)NC(O)C(Cl)(Cl)Cl,"[-0.352766, 0.037377, -0.238637, 0.029445, -0.357107, 0.615386, -0.607494, -0.513185, 0.306188, -0.543258, 0.224317, -0.130327, -0.10304, -0.107369, 0.109263, 0.117574, 0.116962, 0.059343, 0.071097, 0.066242, 0.082483, 0.114754, 0.102121, 0.114655, 0.29829, 0.085916, 0.401769]"
O=C(O)c1scnc1-c1cc(Br)cs1,"[-0.556905, 0.665924, -0.515176, -0.220887, 0.126373, 0.04349, -0.33672, 0.21414, -0.02721, -0.162302, 0.092982, -0.105228, -0.236032, 0.1227, 0.423437, 0.151637, 0.14536, 0.174418]"
Nc1occ2ncn(-c3cccc(Br)c3)c12,"[-0.675967, 0.332309, -0.179656, -0.115824, 0.09639, -0.41133, 0.159278, -0.040853, 0.196498, -0.196805, -0.050834, -0.16888, 0.137885, -0.128752, -0.23697, -0.136305, 0.341526, 0.329331, 0.131428, 0.117077, 0.125587, 0.118318, 0.126418, 0.130132]"
CCNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1,"[-0.362356, 0.083725, -0.428355, 0.540847, -0.577295, -0.133596, -0.138856, -0.149409, -0.022773, -0.159911, 0.225077, -0.293436, -0.296837, 0.241509, -0.174705, -0.001951, -0.124349, -0.260552, 0.541849, -0.527736, -0.048999, -0.035481, 0.111037, 0.110874, 0.103866, 0.056552, 0.080083, 0.299692, 0.082608, 0.078432, 0.08276, 0.088336, 0.079126, 0.080384, 0.083994, 0.081188, 0.080577, 0.088662, 0.087542, 0.125629, 0.126101, 0.091748, 0.084397]"
Cc1cc(C)c(-n2nnc(CCC(=O)O)n2)c(C)c1,"[-0.373197, 0.175925, -0.229929, 0.124366, -0.377965, -0.010685, 0.246663, -0.087675, -0.319755, 0.296895, -0.172431, -0.294802, 0.692542, -0.531663, -0.563331, -0.316803, 0.123174, -0.368282, -0.233456, 0.121958, 0.119512, 0.119439, 0.116167, 0.118281, 0.118459, 0.118339, 0.120406, 0.117141, 0.129937, 0.133395, 0.422466, 0.118026, 0.114905, 0.114527, 0.117447]"
CC1CCN(S(=O)(=O)N(C)C(C)CCN)CC1,"[-0.364201, 0.078447, -0.177088, -0.011969, -0.309851, 1.17058, -0.58561, -0.587622, -0.30191, -0.203766, 0.178765, -0.385619, -0.219249, 0.088044, -0.696634, -0.009528, -0.177476, 0.102238, 0.102905, 0.10258, 0.046328, 0.08736, 0.082595, 0.086984, 0.060759, 0.117901, 0.097051, 0.117956, 0.050199, 0.117122, 0.111566, 0.116878, 0.082406, 0.089473, 0.027252, 0.057282, 0.273973, 0.2832, 0.073023, 0.059624, 0.086196, 0.081835]"
NC(=O)NC1(c2ccc(Cl)cc2)NC(=O)c2ccccc21,"[-0.748804, 0.756434, -0.610718, -0.551395, 0.34594, -0.008608, -0.100519, -0.15483, 0.157871, -0.142207, -0.151495, -0.099743, -0.499152, 0.553752, -0.556834, -0.067093, -0.077452, -0.097634, -0.079796, -0.119831, -0.012423, 0.344006, 0.356277, 0.301765, 0.113683, 0.134774, 0.129481, 0.11147, 0.327491, 0.115071, 0.108506, 0.108004, 0.114009]"
CCOc1cc2c(c(Cl)c1O)C(C(C)C(=O)O)NCC2,"[-0.369999, 0.116702, -0.228222, 0.163694, -0.275291, 0.083459, -0.071902, -0.018368, -0.087383, 0.133154, -0.464999, 0.126242, -0.125664, -0.339928, 0.671491, -0.570856, -0.530624, -0.456709, 0.024402, -0.197325, 0.111941, 0.11043, 0.11153, 0.062923, 0.06637, 0.134836, 0.384967, 0.041753, 0.090664, 0.108155, 0.113527, 0.117706, 0.420556, 0.229998, 0.06915, 0.06393, 0.093064, 0.086625]"
CN(CC(c1cccs1)N1CCOCC1)c1nccnc1C#N,"[-0.223056, -0.058439, -0.091912, 0.070024, -0.026169, -0.173239, -0.111339, -0.204033, 0.058947, -0.233478, -0.075556, 0.051856, -0.305992, 0.041389, -0.069664, 0.257599, -0.334102, 0.094911, -0.000323, -0.26864, 0.043107, 0.256278, -0.433412, 0.114749, 0.109899, 0.125339, 0.078624, 0.090771, 0.080259, 0.124984, 0.121395, 0.152537, 0.054791, 0.082792, 0.053853, 0.070354, 0.047695, 0.075266, 0.065032, 0.083551, 0.101134, 0.102219]"
CCC1CCCCC1n1ccnc1SCC(=O)O,"[-0.325584, -0.103713, -0.019816, -0.161795, -0.125123, -0.11528, -0.180672, 0.093463, -0.05292, -0.118265, -0.043288, -0.433884, 0.20459, -0.049323, -0.311004, 0.704839, -0.527369, -0.545491, 0.102353, 0.095347, 0.099449, 0.072893, 0.060103, 0.054503, 0.077013, 0.071212, 0.071031, 0.070273, 0.073085, 0.071661, 0.089647, 0.082465, 0.055679, 0.123854, 0.118232, 0.158757, 0.138995, 0.424085]"
S(c1c2c(oc(=O)c1[N+]([O-])=O)cccc2)CC,"[-0.066186, 0.075675, -0.05354, 0.262005, -0.227753, 0.563573, -0.489678, -0.150991, 0.599142, -0.352746, -0.345139, -0.200615, -0.041508, -0.109819, -0.092872, -0.082418, -0.314082, 0.143421, 0.117227, 0.118606, 0.103354, 0.101001, 0.09694, 0.114891, 0.122383, 0.109128]"
S(=O)(=O)(c1c(C(=O)OC)cccc1)CC#C/C=C\C#CCO,"[1.077057, -0.5479, -0.556124, -0.123306, -0.037804, 0.576948, -0.498435, -0.265986, -0.126119, -0.095045, -0.056812, -0.074816, -0.075445, -0.266329, -0.067984, -0.067686, -0.068683, -0.029908, -0.106016, -0.113754, 0.157866, -0.563422, 0.108523, 0.114066, 0.113301, 0.129551, 0.118487, 0.120743, 0.129033, 0.162642, 0.17034, 0.124841, 0.122453, 0.086609, 0.06675, 0.362366]"
O=C(Cn1c(=O)sc2cccc(Cl)c12)NCc1ccccc1,"[-0.520191, 0.537513, -0.163013, -0.126506, 0.438916, -0.47378, -0.037769, -0.000561, -0.130355, -0.088012, -0.151634, 0.073821, -0.078229, 0.077836, -0.438667, -0.013415, 0.064785, -0.136124, -0.083934, -0.108259, -0.09588, -0.154181, 0.106397, 0.141112, 0.124562, 0.115697, 0.121721, 0.301508, 0.09333, 0.085594, 0.110314, 0.101032, 0.101753, 0.101803, 0.102818]"
[O-][N+](=O)c1cn(C)c(C(=O)NNC(=O)Nc2ccccc2)c1,"[-0.41759, 0.601377, -0.404012, -0.018384, -0.06681, 0.103027, -0.227076, -0.020272, 0.482766, -0.519814, -0.295064, -0.359246, 0.649725, -0.551251, -0.459879, 0.25175, -0.198713, -0.077644, -0.133876, -0.076036, -0.21607, -0.217373, 0.151201, 0.127908, 0.127904, 0.130316, 0.290074, 0.290834, 0.326513, 0.129475, 0.107372, 0.105017, 0.103142, 0.121008, 0.159703]"
S1C([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)SCCC1,"[-0.166517, -0.070095, 0.167783, -0.546917, 0.125055, -0.542274, 0.128364, -0.553995, 0.145694, -0.563389, 0.041785, -0.562627, -0.162717, -0.131675, -0.10306, -0.122249, 0.093594, 0.055858, 0.372587, 0.066813, 0.370131, 0.066893, 0.375941, 0.052791, 0.382367, 0.057466, 0.054909, 0.388062, 0.110109, 0.09155, 0.087961, 0.092754, 0.100366, 0.096685]"
CNC1(c2nnnn2-c2ccccc2)C2CC3CC(C2)CC1C3,"[-0.166463, -0.416022, 0.137509, 0.210287, -0.306968, -0.08576, -0.163133, 0.034505, 0.138616, -0.149266, -0.074344, -0.090454, -0.077621, -0.149511, -0.036742, -0.190489, 0.044869, -0.194334, 0.041838, -0.181326, -0.184897, -0.018605, -0.189486, 0.078605, 0.096864, 0.072041, 0.242486, 0.130599, 0.112843, 0.110627, 0.114593, 0.135415, 0.050622, 0.08119, 0.065413, 0.050631, 0.071322, 0.072089, 0.048856, 0.07186, 0.079769, 0.071686, 0.084099, 0.067655, 0.080917, 0.077614]"
CN(C)c1nc(N(C)C)n(Cc2ccc(Cl)cc2)n1,"[-0.214732, -0.12341, -0.214558, 0.401346, -0.566884, 0.350133, -0.165039, -0.210663, -0.211736, 0.059264, -0.075908, 0.069614, -0.123803, -0.15942, 0.153636, -0.148012, -0.152044, -0.107358, -0.456725, 0.105082, 0.1085, 0.089262, 0.089643, 0.103667, 0.111695, 0.104465, 0.090584, 0.109269, 0.10558, 0.092687, 0.093235, 0.109526, 0.092373, 0.116464, 0.131285, 0.129127, 0.113853]"
O=C1OC2(N(CCC)C(=O)N(CCC)C2=O)c2c1cccc2,"[-0.481335, 0.58124, -0.325379, 0.225185, -0.282387, 0.001926, -0.100071, -0.329112, 0.587659, -0.523686, -0.249325, 0.000855, -0.104702, -0.320623, 0.444139, -0.455904, -0.007018, -0.104664, -0.05786, -0.087461, -0.057859, -0.097637, 0.075189, 0.090926, 0.062815, 0.077226, 0.104561, 0.103735, 0.103089, 0.091949, 0.089614, 0.076875, 0.078328, 0.102948, 0.105004, 0.102773, 0.125949, 0.115013, 0.117204, 0.120823]"
S(=O)(=O)(N)c1cc(-c2oc(C=O)cc2)ccc1,"[1.234499, -0.590345, -0.589021, -0.816773, -0.11299, -0.104937, 0.031486, 0.204473, -0.177583, 0.106788, 0.270663, -0.422364, -0.150248, -0.226141, -0.095001, -0.078221, -0.076759, 0.364292, 0.356619, 0.124199, 0.059767, 0.155998, 0.163929, 0.122013, 0.121279, 0.124375]"
Cc1c[nH]c(CN2CCN(C(=O)C3(CO)CC3)CC(O)C2)c(C)c1=O,"[-0.345718, -0.043079, 0.000771, -0.261922, 0.151297, -0.093257, -0.180488, -0.064252, -0.039393, -0.160939, 0.463216, -0.557035, -0.018513, 0.08043, -0.536271, -0.240195, -0.238688, -0.092055, 0.219358, -0.562802, -0.120955, -0.091729, -0.340808, 0.337401, -0.551962, 0.116431, 0.117, 0.110675, 0.105969, 0.273871, 0.097769, 0.084118, 0.08499, 0.074206, 0.086784, 0.080425, 0.061634, 0.055863, 0.375563, 0.120927, 0.12024, 0.118904, 0.12322, 0.098928, 0.077653, 0.022695, 0.376168, 0.075963, 0.085213, 0.110366, 0.120915, 0.111101]"
Cc1oc(O)cc(=O)c1S(=O)(=O)c1ccccc1,"[-0.434589, 0.403838, -0.198851, 0.521833, -0.485932, -0.492097, 0.491483, -0.510189, -0.386293, 1.0928, -0.601002, -0.583981, -0.09496, -0.057527, -0.094136, -0.060004, -0.098137, -0.08251, 0.158186, 0.162644, 0.150971, 0.43746, 0.184289, 0.123582, 0.115083, 0.1063, 0.114203, 0.117537]"
O1C(NCc2ccccc2)=NC2C1C(O)C(O)C(C)C2,"[-0.330154, 0.548098, -0.422838, 0.003089, 0.07348, -0.155249, -0.092396, -0.106893, -0.095501, -0.14389, -0.609514, 0.127974, 0.093142, 0.113759, -0.554366, 0.145491, -0.567499, 0.008775, -0.355775, -0.206868, 0.301793, 0.069171, 0.082053, 0.109693, 0.104681, 0.104799, 0.106263, 0.110383, 0.050335, 0.063384, 0.052024, 0.372149, 0.063494, 0.382027, 0.055896, 0.107068, 0.102548, 0.107014, 0.088732, 0.093626]"
N=C(N)c1cncc(-c2ccc([C@H]3CC[C@@H](CC(=O)O)CC3)cc2)n1,"[-0.737255, 0.470568, -0.679872, 0.104233, 0.011642, -0.271735, 0.006733, 0.189316, 0.012362, -0.107754, -0.154393, 0.088996, -0.008912, -0.149148, -0.159417, 0.05578, -0.325863, 0.705536, -0.577163, -0.566527, -0.157239, -0.146422, -0.14326, -0.128183, -0.33131, 0.309759, 0.3273, 0.342161, 0.105347, 0.10556, 0.106426, 0.109954, 0.056129, 0.079411, 0.071295, 0.077175, 0.073768, 0.051824, 0.118754, 0.129655, 0.425895, 0.078388, 0.067273, 0.074996, 0.07309, 0.106784, 0.10834]"
Cc1c(N2CCNCC2)cc(Cl)c2c1NC(=O)CC(C)O2,"[-0.360229, -0.000855, 0.124192, -0.207615, -0.053087, -0.016254, -0.449538, 0.008509, -0.043825, -0.259174, 0.068217, -0.109573, 0.086589, 0.087733, -0.382702, 0.594202, -0.589005, -0.336874, 0.266278, -0.397255, -0.264632, 0.118928, 0.120133, 0.121262, 0.077728, 0.055301, 0.05875, 0.077684, 0.247845, 0.051057, 0.057151, 0.074804, 0.055529, 0.128235, 0.295859, 0.134062, 0.142925, 0.049676, 0.119922, 0.127653, 0.120395]"
COCC(N)c1nc(-c2ccc(O)c(F)c2)cs1,"[-0.133334, -0.257213, 0.002698, 0.126151, -0.681482, 0.150206, -0.376401, 0.181187, 0.04103, -0.124221, -0.231292, 0.208422, -0.487734, 0.184503, -0.136523, -0.240441, -0.285187, 0.048149, 0.081405, 0.0995, 0.080963, 0.059343, 0.059977, 0.084781, 0.29088, 0.294662, 0.110047, 0.133447, 0.414009, 0.139473, 0.162994]"
Cc1c(C)n(CC(O)CNCC2CCCO2)c2c(Cl)cccc12,"[-0.332197, -0.055891, 0.129879, -0.382351, -0.077748, -0.108207, 0.205733, -0.563356, -0.036151, -0.399174, -0.069038, 0.191256, -0.184937, -0.155427, 0.081, -0.341053, 0.04421, 0.067099, -0.109646, -0.193643, -0.113494, -0.143693, -0.028568, 0.106719, 0.117185, 0.110246, 0.119194, 0.128072, 0.136483, 0.081352, 0.099201, 0.034823, 0.366602, 0.05425, 0.080847, 0.228952, 0.053007, 0.078383, 0.037308, 0.086356, 0.080787, 0.080338, 0.075682, 0.034901, 0.050543, 0.122644, 0.10597, 0.105552]"
COC(=O)CC1(N)CCN(C(=O)OC(C)(C)C)CC1,"[-0.127949, -0.269721, 0.637992, -0.540631, -0.368916, 0.341643, -0.740608, -0.232246, -0.002047, -0.239614, 0.662404, -0.597065, -0.356298, 0.44917, -0.436802, -0.437205, -0.41958, -0.007465, -0.243322, 0.102043, 0.109902, 0.101224, 0.122068, 0.132296, 0.294248, 0.289974, 0.094766, 0.106175, 0.061516, 0.074268, 0.126261, 0.119117, 0.122338, 0.122367, 0.126598, 0.125166, 0.119924, 0.119906, 0.119433, 0.086418, 0.063568, 0.097481, 0.091205]"
CC(C)(C)OC(=O)N1CC(=CC(=O)Nc2nnc3ccccn23)C1,"[-0.422113, 0.451271, -0.43896, -0.439888, -0.356884, 0.679527, -0.576606, -0.267627, -0.066374, 0.119993, -0.334659, 0.614703, -0.528519, -0.471068, 0.352718, -0.316787, -0.313457, 0.256408, -0.178008, -0.062154, -0.156203, 0.026608, -0.052139, -0.067483, 0.120396, 0.121964, 0.121028, 0.123459, 0.12861, 0.12778, 0.121779, 0.126122, 0.128154, 0.100011, 0.104759, 0.15734, 0.338258, 0.145725, 0.119512, 0.129703, 0.12185, 0.100775, 0.110476]"
CCC(C#N)S(=O)(=O)c1ccc(F)c(Cl)c1,"[-0.323811, -0.090595, -0.171248, 0.315922, -0.417243, 1.038917, -0.552992, -0.562013, -0.110751, -0.050149, -0.192095, 0.268391, -0.1299, 0.038349, -0.069154, -0.113967, 0.119714, 0.108724, 0.113573, 0.087503, 0.099642, 0.149452, 0.135464, 0.162399, 0.145866]"
Cn1ccnc1C(c1ccc(Cl)cc1Cl)N1CCNCC1,"[-0.217194, 0.000868, -0.147121, -0.050749, -0.427358, 0.203933, 0.014487, 0.001961, -0.088204, -0.16959, 0.171143, -0.133858, -0.226098, 0.12389, -0.091165, -0.198225, -0.067121, -0.008244, -0.441542, -0.006414, -0.073924, 0.104033, 0.131799, 0.108719, 0.130463, 0.115727, 0.080168, 0.109205, 0.132509, 0.144872, 0.056791, 0.074069, 0.063966, 0.073476, 0.241353, 0.066194, 0.06953, 0.07454, 0.053111]"
COCC(C)(CN)N(C)Cc1ccccc1Cl,"[-0.135442, -0.210747, -0.018734, 0.204515, -0.394134, -0.004094, -0.671467, -0.184224, -0.234746, -0.071185, 0.032873, -0.118982, -0.107644, -0.09518, -0.163353, 0.099254, -0.134021, 0.07881, 0.099132, 0.076765, 0.059758, 0.048188, 0.109189, 0.111076, 0.11425, 0.037007, 0.070462, 0.280416, 0.273873, 0.098005, 0.092003, 0.081541, 0.087795, 0.059227, 0.098685, 0.103009, 0.107394, 0.120727]"
Cc1cn2ncn(CC(=O)N3CCCC3)c(=O)c2c1C,"[-0.344175, 0.029204, -0.166746, 0.19813, -0.331135, 0.142246, -0.109501, -0.150805, 0.474187, -0.57277, -0.147494, -0.011207, -0.140229, -0.135867, -0.030559, 0.45693, -0.520358, -0.145605, 0.044363, -0.346709, 0.120807, 0.115741, 0.115959, 0.140538, 0.119723, 0.122821, 0.115556, 0.072253, 0.068103, 0.075932, 0.082812, 0.079871, 0.08322, 0.061454, 0.081282, 0.115229, 0.121629, 0.115172]"
CC(C#N)CSc1nc2sccc2c(=O)[nH]1,"[-0.357137, 0.06369, 0.286377, -0.455798, -0.167254, -0.079469, 0.368999, -0.44089, 0.184251, 0.074805, -0.182015, -0.106774, -0.167035, 0.553619, -0.557643, -0.394554, 0.130336, 0.129773, 0.129338, 0.10904, 0.120464, 0.122346, 0.15858, 0.137329, 0.339623]"
O=C(CC1Cn2ncnc2NC1=O)Nc1cccnc1,"[-0.506456, 0.586141, -0.295014, -0.097109, -0.059289, 0.051567, -0.349313, 0.154168, -0.515388, 0.410132, -0.44102, 0.562623, -0.523136, -0.422304, 0.201294, -0.14704, -0.125236, 0.061151, -0.327342, -0.017636, 0.130544, 0.126909, 0.116807, 0.09169, 0.114011, 0.120973, 0.351767, 0.310827, 0.12957, 0.119658, 0.086598, 0.099853]"
Fc1ccccc1CN(CCBr)CCn1cncn1,"[-0.155297, 0.258905, -0.23019, -0.064728, -0.12075, -0.116242, -0.043436, -0.059003, -0.176302, -0.047356, -0.102322, -0.182151, -0.057922, -0.08291, 0.14929, 0.075071, -0.436012, 0.141286, -0.350253, 0.140299, 0.107646, 0.108618, 0.106618, 0.062276, 0.088393, 0.078874, 0.07297, 0.108169, 0.111651, 0.091128, 0.059568, 0.110492, 0.097389, 0.134252, 0.12198]"
Cc1ccc2c(C(=O)[C@@H]3CS[C@@H](c4cccnc4)N3)c[nH]c2c1,"[-0.372043, 0.165336, -0.183215, -0.119279, -0.010994, -0.191216, 0.401848, -0.455509, 0.057716, -0.174049, -0.153807, 0.119869, -0.005966, -0.089339, -0.1401, 0.079742, -0.3416, 0.048594, -0.443177, 0.020738, -0.260249, 0.168726, -0.268852, 0.114548, 0.115484, 0.118189, 0.109207, 0.114276, 0.043185, 0.11028, 0.110832, 0.074513, 0.110069, 0.117016, 0.08754, 0.091045, 0.270136, 0.115736, 0.318983, 0.125789]"
CCOC(=O)C(=[N+]=[N-])c1nnc(-c2ccccc2)o1,"[-0.372999, 0.129586, -0.267931, 0.565514, -0.549216, -0.1911, 0.316109, -0.063933, 0.332915, -0.285611, -0.291659, 0.332952, -0.008712, -0.112871, -0.092762, -0.083108, -0.091046, -0.09952, -0.235692, 0.119066, 0.122511, 0.117804, 0.071064, 0.073557, 0.11608, 0.112412, 0.10862, 0.112153, 0.115816]"
C=CCSc1nnc(OC(=O)N(C)C)n1-c1ccc(Cl)cc1,"[-0.319956, -0.01867, -0.134142, -0.072335, 0.20231, -0.289941, -0.34242, 0.424452, -0.310524, 0.645384, -0.549961, -0.116003, -0.224783, -0.21857, -0.173317, 0.162234, -0.111979, -0.143934, 0.160129, -0.132159, -0.145899, -0.133669, 0.140211, 0.143279, 0.098997, 0.11983, 0.115072, 0.11784, 0.117086, 0.10728, 0.10684, 0.111414, 0.122204, 0.140471, 0.134831, 0.13263, 0.13577]"
CCCSc1c(OC)cccc1-c1nnnn1C,"[-0.325421, -0.063489, -0.131066, -0.125295, -0.075996, 0.237578, -0.199534, -0.130186, -0.22479, -0.049466, -0.154614, 0.00696, 0.203776, -0.319648, -0.087886, -0.173963, 0.126372, -0.241295, 0.10477, 0.100857, 0.103256, 0.076045, 0.072404, 0.09604, 0.095731, 0.113009, 0.100166, 0.100081, 0.124425, 0.114434, 0.122748, 0.13617, 0.129821, 0.138005]"
CC(C)c1nsc2c1c(Br)cn2C,"[-0.355688, 0.079562, -0.354336, 0.236035, -0.422054, 0.102406, 0.025166, -0.144226, -0.001165, -0.077818, -0.146981, 0.072441, -0.217695, 0.094201, 0.109194, 0.112501, 0.067885, 0.109565, 0.112198, 0.09345, 0.136958, 0.118039, 0.131314, 0.119047]"
COc1ccc(C(=O)c2c(N)c(C#N)c(C)n2-c2ccccc2)cc1,"[-0.129692, -0.219933, 0.270602, -0.207174, -0.089476, -0.054921, 0.37288, -0.516488, -0.164386, 0.264415, -0.59785, -0.241767, 0.316348, -0.491092, 0.239374, -0.397261, -0.074975, 0.16898, -0.155425, -0.071993, -0.094009, -0.07537, -0.159714, -0.073047, -0.239464, 0.109787, 0.093833, 0.095684, 0.127382, 0.10491, 0.333899, 0.338979, 0.145684, 0.143315, 0.135813, 0.123573, 0.107506, 0.104289, 0.105112, 0.125318, 0.108281, 0.118072]"
CC(C)C(c1ncc(C(F)(F)F)cc1Cl)C(C)N,"[-0.368159, 0.108907, -0.36375, -0.123042, 0.205578, -0.342493, 0.094538, -0.169811, 0.771306, -0.255299, -0.244957, -0.256883, -0.096894, 0.061366, -0.067872, 0.230264, -0.400192, -0.70341, 0.109617, 0.106933, 0.093828, 0.040933, 0.10612, 0.105742, 0.107299, 0.079914, 0.099436, 0.138655, 0.033769, 0.10989, 0.110587, 0.107348, 0.285407, 0.285326]"
CC(C)Oc1ncc(OC2CC2)cc1S(N)(=O)=O,"[-0.411012, 0.32343, -0.415028, -0.292014, 0.411675, -0.352299, -0.016108, 0.187046, -0.245308, 0.159035, -0.261372, -0.276366, -0.127856, -0.2429, 1.263709, -0.790671, -0.604431, -0.604269, 0.12154, 0.113609, 0.121757, 0.043272, 0.114748, 0.122332, 0.123391, 0.10217, 0.069167, 0.119862, 0.132771, 0.130913, 0.122587, 0.1356, 0.360379, 0.36064]"
O=C1N(C)C2=N[C@H](C(C)C)CN2c2[nH]c(CCCC(C)C)nc21,"[-0.519253, 0.474936, -0.174074, -0.197554, 0.410251, -0.538596, 0.128918, 0.078601, -0.354189, -0.367287, -0.073472, -0.179409, 0.260017, -0.367433, 0.347287, -0.222651, -0.113823, -0.162801, 0.127796, -0.366015, -0.366984, -0.430865, -0.116399, 0.113984, 0.124159, 0.109994, 0.055136, 0.051331, 0.102245, 0.101322, 0.101294, 0.105081, 0.097645, 0.110182, 0.083369, 0.085951, 0.332574, 0.115611, 0.101579, 0.078451, 0.067092, 0.075781, 0.068218, 0.036772, 0.104241, 0.10202, 0.099126, 0.097364, 0.099224, 0.103251]"
CNC(C)(CN1CCOc2ccccc2C1)C(=O)O,"[-0.166288, -0.433321, 0.146372, -0.402209, -0.102102, -0.177428, -0.090216, 0.051655, -0.261838, 0.218797, -0.218205, -0.083447, -0.141405, -0.129445, -0.035162, -0.055321, 0.630313, -0.521213, -0.540279, 0.07465, 0.094073, 0.098833, 0.244182, 0.122345, 0.118764, 0.114773, 0.07468, 0.076805, 0.097857, 0.072853, 0.063251, 0.072007, 0.124173, 0.104453, 0.101848, 0.106668, 0.076279, 0.05338, 0.418867]"
CN(C)C1=c2c(=O)n(C)c(=O)n(C)c2=NC2C=CC=CN12,"[-0.221082, -0.020371, -0.229336, 0.298834, -0.39672, 0.50273, -0.53861, -0.202019, -0.197851, 0.573957, -0.572224, -0.159643, -0.196474, 0.357252, -0.532808, 0.278124, -0.172456, -0.085856, -0.201433, 0.006411, -0.160212, 0.119618, 0.121433, 0.107071, 0.107633, 0.120341, 0.123744, 0.118392, 0.106355, 0.118068, 0.108174, 0.110002, 0.122404, 0.040063, 0.118009, 0.111727, 0.117744, 0.09901]"
Clc1c(CSc2[nH]c(=O)c(C#N)c3c2COCC3)cccc1,"[-0.110608, 0.10276, 0.048862, -0.175948, -0.08892, 0.19366, -0.34184, 0.52965, -0.561744, -0.188164, 0.30595, -0.447256, 0.154542, -0.110581, 0.033249, -0.272436, 0.06644, -0.218954, -0.12678, -0.099051, -0.071311, -0.156194, 0.12276, 0.113515, 0.326338, 0.075754, 0.048065, 0.057524, 0.0784, 0.121118, 0.115992, 0.119073, 0.111618, 0.112258, 0.13226]"
S1(=O)(=O)N(CCCCc2ccncc2)C(=O)[C@@H]2[C@H]1[C@@H]1O[C@H]2CC1,"[1.152245, -0.548311, -0.566773, -0.319675, 0.008963, -0.156577, -0.115537, -0.175982, 0.15922, -0.208856, 0.097556, -0.366172, 0.098015, -0.212576, 0.512855, -0.519567, -0.178407, -0.227776, 0.183061, -0.327284, 0.184359, -0.195758, -0.191326, 0.09918, 0.084734, 0.085404, 0.085105, 0.076753, 0.076618, 0.090156, 0.090629, 0.119594, 0.08175, 0.081385, 0.120999, 0.127893, 0.14472, 0.082727, 0.083036, 0.092841, 0.096453, 0.10054, 0.093789]"
CCOC(=O)c1c(C)nc(-c2ccccc2)nc1N,"[-0.360735, 0.119066, -0.264533, 0.591523, -0.556908, -0.353938, 0.388144, -0.408838, -0.493567, 0.408223, -0.00332, -0.105245, -0.101659, -0.089621, -0.098575, -0.105613, -0.518201, 0.497645, -0.623689, 0.115415, 0.115713, 0.114429, 0.066558, 0.066341, 0.123834, 0.133366, 0.132872, 0.106791, 0.108239, 0.104724, 0.105758, 0.103934, 0.344714, 0.337156]"
Nc1cccc(Oc2cccc(Oc3cccc(N)c3)n2)c1,"[-0.678141, 0.334019, -0.271948, -0.048251, -0.281676, 0.289799, -0.25725, 0.434379, -0.287834, 0.012548, -0.282163, 0.432853, -0.254675, 0.28747, -0.274596, -0.051253, -0.269506, 0.335372, -0.678477, -0.354808, -0.490871, -0.356294, 0.327736, 0.334184, 0.118928, 0.107402, 0.124742, 0.140248, 0.115689, 0.135725, 0.122417, 0.10773, 0.119086, 0.327241, 0.335469, 0.146556, 0.148151]"
CN1C2CC(OC(=O)Cc3ccccc3)CC1C(O)C2O,"[-0.214446, -0.235101, 0.065054, -0.237696, 0.219607, -0.317645, 0.638555, -0.549759, -0.320764, 0.123013, -0.150192, -0.090581, -0.109308, -0.095025, -0.154023, -0.252177, 0.050443, 0.139742, -0.573528, 0.133448, -0.546376, 0.100884, 0.100374, 0.07948, 0.060944, 0.091443, 0.101213, 0.045523, 0.124409, 0.128126, 0.108732, 0.102616, 0.103135, 0.103138, 0.108928, 0.091043, 0.09752, 0.065528, 0.066669, 0.369321, 0.042677, 0.385057]"
NC(=O)c1c(F)cccc1-n1ncc2c(Cl)cccc12,"[-0.676733, 0.621108, -0.567163, -0.226087, 0.299423, -0.138644, -0.223929, -0.037705, -0.184599, 0.155891, 0.056615, -0.252858, -0.023999, -0.09126, 0.136241, -0.11192, -0.186552, -0.054598, -0.182567, 0.119551, 0.351331, 0.317687, 0.149435, 0.120517, 0.128072, 0.129487, 0.129806, 0.116683, 0.12677]"
CC1Cc2ccccc2N1c1c(F)cc(N)cc1F,"[-0.389852, 0.173498, -0.217476, 0.030838, -0.145063, -0.131544, -0.098481, -0.184374, 0.135518, -0.194682, -0.105741, 0.258253, -0.13407, -0.393404, 0.355175, -0.664284, -0.392737, 0.257234, -0.134517, 0.110243, 0.113724, 0.108664, 0.052242, 0.101622, 0.092904, 0.107637, 0.097891, 0.10272, 0.117632, 0.154592, 0.326907, 0.335634, 0.153296]"
COc1[nH]c(C(O)C2OC(C)(C)OCC2O)nc1C#N,"[-0.130706, -0.190845, 0.313284, -0.360832, 0.270925, 0.125599, -0.543873, 0.104292, -0.359505, 0.541061, -0.470384, -0.469549, -0.34284, -0.002662, 0.17129, -0.581541, -0.434888, -0.047555, 0.277915, -0.466268, 0.11282, 0.118782, 0.112586, 0.328754, 0.074538, 0.392955, 0.064561, 0.135908, 0.140324, 0.130236, 0.134641, 0.132185, 0.136759, 0.059626, 0.08959, 0.045357, 0.387462]"
COc1c(C)cc(Cl)cc1OCCN1CCNCC1,"[-0.134313, -0.222295, 0.065422, 0.103996, -0.361295, -0.245679, 0.163215, -0.154669, -0.276772, 0.171163, -0.256841, 0.046951, -0.071036, -0.233696, -0.046042, 0.00605, -0.466437, -0.011244, -0.056144, 0.09506, 0.109314, 0.09284, 0.12619, 0.119773, 0.12578, 0.136248, 0.152802, 0.067325, 0.067356, 0.082107, 0.063385, 0.069932, 0.053424, 0.056745, 0.052769, 0.247075, 0.077577, 0.053882, 0.076913, 0.053167]"
O=C(NC1CCCCNC1=O)c1cc(Cl)c2c(c1)OCCCO2,"[-0.563839, 0.529325, -0.428116, 0.065332, -0.176452, -0.127631, -0.158024, 0.037572, -0.412024, 0.513312, -0.590652, -0.027581, -0.188677, 0.068441, -0.10755, 0.086607, 0.155284, -0.204307, -0.249915, 0.069868, -0.206921, 0.069551, -0.226042, 0.295334, 0.08502, 0.079347, 0.099795, 0.072611, 0.079409, 0.079567, 0.084801, 0.057145, 0.074436, 0.313989, 0.128761, 0.139977, 0.077567, 0.066546, 0.095458, 0.092644, 0.069224, 0.080807]"
CCN1C(=N)C2=C3CCCN3[C@](O)(N3CCOCC3)[C@H]2NC1=S,"[-0.34915, 0.046776, -0.154572, 0.421643, -0.709008, -0.295567, 0.216067, -0.178087, -0.126591, 0.003555, -0.248731, 0.450882, -0.552054, -0.283733, -0.067981, 0.038894, -0.29602, 0.040656, -0.059829, 0.045623, -0.356799, 0.397561, -0.630908, 0.106094, 0.105512, 0.116791, 0.074695, 0.074645, 0.300224, 0.109464, 0.108526, 0.085719, 0.085492, 0.063237, 0.068283, 0.399223, 0.06395, 0.083241, 0.054052, 0.079229, 0.07729, 0.05271, 0.056582, 0.09616, 0.073897, 0.312356]"
CCCc1ncn2ccnc(NCc3ccccn3)c12,"[-0.32248, -0.07066, -0.181436, 0.164774, -0.433794, 0.065199, 0.074281, -0.124899, 0.026562, -0.450754, 0.350992, -0.377363, -0.049914, 0.229442, -0.185262, -0.032749, -0.163778, 0.100703, -0.385322, -0.082823, 0.098413, 0.099509, 0.098016, 0.064709, 0.055148, 0.080397, 0.100435, 0.120873, 0.131321, 0.103181, 0.283853, 0.091999, 0.089657, 0.118038, 0.112008, 0.118899, 0.082825]"
CCN1c2ccc(N)cc2N(COC)CC12CCCC2,"[-0.360792, 0.027297, -0.228899, 0.063853, -0.184488, -0.265234, 0.289602, -0.690876, -0.32552, 0.127232, -0.187246, 0.130643, -0.270638, -0.123692, -0.113941, 0.206351, -0.206111, -0.113907, -0.121087, -0.198527, 0.105841, 0.111068, 0.105704, 0.05439, 0.06734, 0.106061, 0.112635, 0.311488, 0.320587, 0.12161, 0.061725, 0.059708, 0.083161, 0.09868, 0.081585, 0.086201, 0.062554, 0.085562, 0.078909, 0.064539, 0.06811, 0.063841, 0.067671, 0.084264, 0.082749]"
CC(C)(C)OC(=O)n1c(C#N)cc2c(O)cccc12,"[-0.443107, 0.453722, -0.424644, -0.444772, -0.328729, 0.691341, -0.519785, -0.177538, 0.105988, 0.254662, -0.422337, -0.178188, -0.093271, 0.308274, -0.480644, -0.286929, -0.042264, -0.232032, 0.172326, 0.13252, 0.127529, 0.130501, 0.12426, 0.127973, 0.126078, 0.133225, 0.130917, 0.127184, 0.159343, 0.40323, 0.132268, 0.111689, 0.121208]"
s1c(C(=O)NO)ncc1CNC(=O)c1n(C)ccc1,"[0.092482, 0.031686, 0.4651, -0.520378, -0.228723, -0.385096, -0.307853, -0.017356, -0.009304, 0.00168, -0.407517, 0.512615, -0.575073, -0.050175, 0.097509, -0.241139, -0.093435, -0.209815, -0.202994, 0.295438, 0.382718, 0.12152, 0.094606, 0.088547, 0.313053, 0.108194, 0.124952, 0.127173, 0.124995, 0.130992, 0.1356]"
N#CC12Oc3ccccc3C1C1(C#N)Oc3ccccc3C21,"[-0.389669, 0.242453, 0.238633, -0.260609, 0.222445, -0.201452, -0.063285, -0.128578, -0.101432, -0.028261, -0.145777, 0.240584, 0.241849, -0.38923, -0.261461, 0.222892, -0.200155, -0.064655, -0.129595, -0.098899, -0.027733, -0.144586, 0.138108, 0.108088, 0.108257, 0.123301, 0.136572, 0.137923, 0.108443, 0.10943, 0.120364, 0.136037]"
COc1cc(Br)cc(C=CCO)c1O,"[-0.12367, -0.207185, 0.146616, -0.276844, 0.116421, -0.143882, -0.211374, 0.025461, -0.129687, -0.143565, 0.126626, -0.557814, 0.160497, -0.462446, 0.102597, 0.11205, 0.10279, 0.134159, 0.121855, 0.110638, 0.110299, 0.071298, 0.051344, 0.370107, 0.393706]"
NCc1sc2cccc(F)c2c1CN1CCCC1,"[-0.679227, 0.045757, -0.030565, -0.01573, 0.036282, -0.163847, -0.066691, -0.253121, 0.26541, -0.148655, -0.115707, -0.008171, -0.057654, -0.205507, -0.023884, -0.145609, -0.143395, -0.033494, 0.280284, 0.283552, 0.072101, 0.079142, 0.121174, 0.111216, 0.13948, 0.072721, 0.064438, 0.066289, 0.052747, 0.071273, 0.067159, 0.067731, 0.071098, 0.052906, 0.070498]"
Cc1cc(N2C(=O)CCC(C(=O)O)C2C)nn1C,"[-0.386181, 0.185277, -0.418477, 0.274785, -0.244487, 0.541511, -0.552624, -0.256548, -0.125658, -0.176731, 0.676649, -0.561365, -0.548868, 0.168821, -0.398394, -0.406093, 0.158955, -0.240592, 0.124699, 0.125215, 0.140231, 0.156604, 0.121455, 0.119186, 0.083682, 0.093465, 0.118545, 0.428794, 0.061789, 0.125548, 0.120865, 0.125302, 0.117064, 0.137217, 0.11036]"
CN1CCN(Cc2coc(-c3cccc(F)c3)n2)c2cccnc21,"[-0.211654, -0.143077, -0.055498, -0.058354, -0.149198, -0.06575, 0.136597, -0.057701, -0.171211, 0.347996, 0.027934, -0.143162, -0.052702, -0.225292, 0.308291, -0.163432, -0.243942, -0.458899, 0.054617, -0.156582, -0.178457, 0.057612, -0.404237, 0.244621, 0.102363, 0.089419, 0.101808, 0.068569, 0.087052, 0.087046, 0.070956, 0.100752, 0.086262, 0.143024, 0.119067, 0.111741, 0.142657, 0.146676, 0.111346, 0.115717, 0.077027]"
CC(C)(C)OC(=O)N1CCC(Nc2c(N)cccc2F)CC1,"[-0.438729, 0.457694, -0.424494, -0.438415, -0.360397, 0.668531, -0.605634, -0.239718, -0.002624, -0.221483, 0.159093, -0.435573, -0.022005, 0.231816, -0.650088, -0.248426, -0.063219, -0.285718, 0.230588, -0.147822, -0.204973, -0.010515, 0.121938, 0.122091, 0.127325, 0.120448, 0.119942, 0.121285, 0.125571, 0.120416, 0.127486, 0.065125, 0.08687, 0.091065, 0.086211, 0.053101, 0.249226, 0.307021, 0.323982, 0.115775, 0.105166, 0.13576, 0.087867, 0.090063, 0.061612, 0.086762]"
COC(=O)C(c1cccc(C#N)c1)N(C)Cc1nc(C)cs1,"[-0.125068, -0.229137, 0.565347, -0.514751, -0.065349, 0.070569, -0.086253, -0.082814, -0.106956, 0.052047, 0.277209, -0.450763, -0.153687, -0.145632, -0.230491, -0.102424, 0.188558, -0.420627, 0.28151, -0.387674, -0.316472, 0.030473, 0.109623, 0.114812, 0.102895, 0.080013, 0.108626, 0.115709, 0.122637, 0.127498, 0.101016, 0.092186, 0.112827, 0.104062, 0.109913, 0.126738, 0.128414, 0.127291, 0.168125]"
NCC1(C2C=CC=CC2)CC2=CCC=C(C(F)(F)F)C2C1,"[-0.661634, 0.02249, 0.102691, -0.002471, -0.121759, -0.122513, -0.130186, -0.095346, -0.146108, -0.222888, 0.075446, -0.186494, -0.099145, -0.06103, -0.185933, 0.769825, -0.245154, -0.262843, -0.267134, 0.000147, -0.232898, 0.280949, 0.26873, 0.058927, 0.03969, 0.060866, 0.081224, 0.097933, 0.097093, 0.08936, 0.082535, 0.085037, 0.090647, 0.091492, 0.106315, 0.091043, 0.093922, 0.109899, 0.075372, 0.087191, 0.084709]"
CC1CCCCN1C(P(=O)(O)O)P(=O)(O)O,"[-0.398383, 0.155597, -0.171072, -0.11652, -0.141262, -0.026815, -0.196977, -0.437486, 1.356248, -0.77909, -0.677088, -0.673955, 1.351852, -0.796661, -0.679063, -0.690067, 0.118799, 0.10951, 0.109066, 0.038937, 0.070448, 0.081711, 0.069162, 0.071774, 0.074927, 0.0831, 0.063093, 0.059229, 0.146862, 0.478407, 0.459942, 0.459105, 0.42667]"
CCOC(=O)CCCn1nccc1C(F)(F)F,"[-0.363861, 0.123982, -0.310586, 0.63029, -0.543403, -0.275671, -0.137314, -0.0578, 0.1783, -0.301201, -0.005159, -0.220543, -0.128188, 0.759955, -0.247454, -0.257147, -0.233933, 0.114697, 0.115316, 0.115442, 0.064925, 0.064217, 0.123915, 0.127075, 0.088039, 0.09325, 0.104657, 0.090864, 0.128673, 0.158663]"
O=c1c2c(oc(C(=O)CCO)c1)cc(O)cc2CC(=O)C,"[-0.48563, 0.446901, -0.222584, 0.288494, -0.169702, 0.159539, 0.431912, -0.429837, -0.309161, 0.138293, -0.557142, -0.297999, -0.380428, 0.382286, -0.477681, -0.292485, 0.181435, -0.328699, 0.571934, -0.501313, -0.476838, 0.125656, 0.130152, 0.047497, 0.068049, 0.375307, 0.164312, 0.161869, 0.406554, 0.143855, 0.137531, 0.131823, 0.140293, 0.141865, 0.153941]"
Cc1cn(COCOCP(=O)(O)O)c(=O)[nH]c1=O,"[-0.34472, -0.078434, 0.030446, -0.176203, 0.156553, -0.330116, 0.214984, -0.275836, -0.259639, 1.364553, -0.828636, -0.674184, -0.695308, 0.654597, -0.618532, -0.48523, 0.548109, -0.573871, 0.120752, 0.121978, 0.129473, 0.130583, 0.073477, 0.096002, 0.070911, 0.08288, 0.125113, 0.146554, 0.441627, 0.466174, 0.365946]"
Cn1ncnc1NC(=O)C1COc2ccc(F)cc2C1,"[-0.239807, 0.125566, -0.357437, 0.152934, -0.514893, 0.396536, -0.459182, 0.562461, -0.51163, -0.148006, 0.048401, -0.251299, 0.186423, -0.179774, -0.219048, 0.277563, -0.17152, -0.274531, 0.015981, -0.168066, 0.125302, 0.130094, 0.129901, 0.121207, 0.329757, 0.105347, 0.071752, 0.086488, 0.136106, 0.14134, 0.147556, 0.103547, 0.10093]"
Clc1ccccc1C1C=C(c2cccnc2)Nc2nnnn21,"[-0.103059, 0.116682, -0.154437, -0.071168, -0.095186, -0.119811, -0.021046, 0.123611, -0.304445, 0.189144, -0.011915, -0.071649, -0.13559, 0.090079, -0.333145, 0.05389, -0.378192, 0.394912, -0.391126, -0.070449, -0.16048, -0.017352, 0.129042, 0.114167, 0.110282, 0.116761, 0.086141, 0.147405, 0.114906, 0.124929, 0.093039, 0.098839, 0.335221]"
Cc1cc(N2CC3CC(C2)c2cccc(=O)n2C3)n2nc(C)c(C)c2n1,"[-0.401246, 0.362588, -0.435511, 0.304536, -0.18262, -0.032632, -0.021054, -0.192858, -0.06868, -0.021812, 0.204035, -0.273347, 0.00317, -0.290112, 0.502584, -0.588755, -0.169267, -0.026746, 0.038845, -0.366107, 0.200111, -0.372291, -0.117527, -0.315047, 0.218201, -0.47677, 0.128133, 0.128431, 0.127474, 0.135129, 0.091035, 0.084415, 0.065149, 0.09979, 0.105266, 0.0839, 0.085626, 0.089652, 0.134953, 0.112845, 0.138002, 0.100583, 0.096003, 0.128009, 0.126012, 0.126479, 0.108473, 0.108179, 0.114776]"
CCOC(=O)C(CC)n1c(-c2cccc(N)c2)csc1=O,"[-0.367562, 0.115745, -0.257066, 0.557901, -0.515665, -0.004061, -0.115017, -0.331221, -0.15281, 0.13927, 0.064603, -0.188358, -0.064105, -0.235575, 0.312071, -0.680249, -0.268575, -0.299192, -0.019347, 0.429319, -0.491299, 0.118609, 0.118793, 0.116509, 0.070735, 0.067784, 0.101407, 0.085218, 0.090517, 0.099558, 0.107733, 0.100549, 0.115579, 0.104566, 0.119771, 0.331425, 0.324161, 0.126163, 0.172113]"
C=CCc1c(C)nn(C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c1C,"[-0.355941, -0.015777, -0.128192, -0.122042, 0.214712, -0.380361, -0.370347, -0.029781, 0.516048, -0.447455, -0.100326, -0.285699, 0.525247, -0.555937, -0.170966, -0.064354, 0.0738, -0.143923, -0.092929, -0.106422, -0.09386, -0.153196, -0.042725, 0.148592, -0.387533, 0.131846, 0.135647, 0.088991, 0.092718, 0.09769, 0.130275, 0.127171, 0.136383, 0.104959, 0.125769, 0.133031, 0.094592, 0.08842, 0.113572, 0.104963, 0.103178, 0.100862, 0.105417, 0.08046, 0.07644, 0.12819, 0.134801, 0.133994]"
c1ccc(C2(c3ccccc3)OCC(Cn3cncn3)O2)cc1,"[-0.106348, -0.096231, -0.124232, -0.019099, 0.378239, -0.010004, -0.122452, -0.094637, -0.103965, -0.096963, -0.127217, -0.316461, 0.002362, 0.164084, -0.12607, 0.146697, 0.081434, -0.431967, 0.141746, -0.341221, -0.342428, -0.123646, -0.094898, 0.10275, 0.104915, 0.110484, 0.109394, 0.103932, 0.103169, 0.103808, 0.109197, 0.071778, 0.087525, 0.061925, 0.113619, 0.114222, 0.133046, 0.122222, 0.106855, 0.104438]"
O=C(N(N(C)C)C1C(C#N)(C#N)C(C#N)(C#N)C(C)C1)CCC,"[-0.4748, 0.508779, -0.176898, -0.006253, -0.260971, -0.2619, 0.080238, 0.025864, 0.261398, -0.372518, 0.276488, -0.36343, 0.034864, 0.252233, -0.357282, 0.259739, -0.352362, 0.057438, -0.36858, -0.226348, -0.267079, -0.05416, -0.327581, 0.118038, 0.091431, 0.110079, 0.122667, 0.095737, 0.125253, 0.074547, 0.09215, 0.137014, 0.118277, 0.125711, 0.112075, 0.112743, 0.119594, 0.112311, 0.073353, 0.072642, 0.098924, 0.09897, 0.101604]"
N#CC(C(=O)c1scnc1C1CC1)c1nnc2n1CCCCC2,"[-0.431932, 0.322412, -0.177412, 0.458232, -0.411495, -0.224451, 0.087407, 0.037232, -0.3306, 0.236712, -0.070561, -0.205182, -0.217641, 0.197404, -0.280577, -0.315703, 0.271831, -0.103239, -0.009971, -0.14554, -0.132559, -0.118269, -0.196951, 0.146155, 0.147852, 0.106236, 0.119499, 0.119607, 0.119233, 0.112024, 0.08547, 0.091909, 0.080576, 0.092309, 0.074415, 0.076252, 0.076757, 0.085016, 0.106477, 0.121063]"
CCOC(=O)C(C)c1c(Br)nc(C)nc1C(F)(F)F,"[-0.36509, 0.124691, -0.268548, 0.566453, -0.543423, -0.091848, -0.347489, -0.021027, 0.256697, -0.050239, -0.412793, 0.505873, -0.439821, -0.393516, 0.055179, 0.738963, -0.237147, -0.236488, -0.239516, 0.1164, 0.117171, 0.117363, 0.065461, 0.071616, 0.110613, 0.121102, 0.126263, 0.105606, 0.146839, 0.152785, 0.147872]"
C#Cc1cccn1C1CCN(Cc2ccccc2)CC1,"[-0.360739, -0.038364, 0.120724, -0.225647, -0.205893, -0.075819, -0.034981, 0.134327, -0.201089, -0.013175, -0.194411, -0.075608, 0.086962, -0.140057, -0.097899, -0.111094, -0.096003, -0.156096, -0.025183, -0.198384, 0.243236, 0.135361, 0.129899, 0.117153, 0.066193, 0.084142, 0.098043, 0.056792, 0.049258, 0.049861, 0.076614, 0.105939, 0.102545, 0.102072, 0.101407, 0.101613, 0.072284, 0.041725, 0.085844, 0.088449]"
[O-][N+](=O)c1nc2n(c1)C[C@@](COc1ccc(OC)cc1)(C)O2,"[-0.38292, 0.576092, -0.432764, 0.101494, -0.501088, 0.465789, -0.049904, -0.098448, -0.103915, 0.311007, -0.03498, -0.25177, 0.221715, -0.200006, -0.217056, 0.237385, -0.219466, -0.130296, -0.194376, -0.186914, -0.429602, -0.280812, 0.166872, 0.119009, 0.116518, 0.082913, 0.091845, 0.127208, 0.119319, 0.095096, 0.109803, 0.092632, 0.132279, 0.129923, 0.136643, 0.139949, 0.140825]"
CCN1CNC(=S)N(C(C)c2ccccc2)C1,"[-0.35459, 0.027299, -0.258073, 0.121319, -0.388529, 0.404995, -0.690291, -0.16997, 0.149414, -0.386127, 0.057593, -0.139812, -0.103388, -0.11943, -0.100128, -0.147546, 0.060807, 0.109038, 0.107151, 0.116368, 0.076661, 0.050879, 0.048439, 0.095759, 0.316286, 0.075036, 0.122536, 0.112845, 0.123115, 0.109453, 0.105083, 0.104361, 0.103931, 0.105367, 0.091423, 0.062723]"
CCNc1nc2sccn2c1S(=O)(=O)N(C)C1CC1,"[-0.358792, 0.090558, -0.37205, 0.359849, -0.49974, 0.236336, 0.094736, -0.24468, -0.013912, 0.025617, -0.306958, 1.102363, -0.576617, -0.575662, -0.300151, -0.204958, 0.103207, -0.241667, -0.269766, 0.117346, 0.11076, 0.113064, 0.053385, 0.069205, 0.295936, 0.176972, 0.147884, 0.119422, 0.107325, 0.092407, 0.072225, 0.117352, 0.119326, 0.117431, 0.122245]"
CCOC(=O)Nc1c(O)cccc1C1CCNC1,"[-0.364695, 0.124963, -0.299894, 0.714826, -0.617522, -0.464225, 0.061119, 0.249146, -0.490589, -0.267058, -0.074042, -0.185161, 0.030253, -0.017234, -0.178755, 0.014236, -0.443918, -0.012771, 0.111871, 0.117895, 0.115663, 0.059652, 0.067673, 0.319825, 0.402418, 0.126018, 0.106268, 0.103723, 0.057, 0.079813, 0.075871, 0.067251, 0.052196, 0.23103, 0.058213, 0.068941]"
Cc1cccc2c1CN(C(=O)OC(C)(C)C)C(C)CN2,"[-0.386432, 0.14248, -0.19703, -0.080972, -0.225137, 0.189997, -0.085306, -0.034096, -0.297493, 0.684238, -0.564387, -0.349572, 0.449503, -0.433896, -0.435976, -0.423501, 0.16229, -0.39647, -0.046031, -0.424149, 0.11733, 0.115072, 0.125086, 0.102428, 0.098355, 0.112823, 0.085301, 0.084766, 0.124462, 0.121369, 0.125697, 0.127396, 0.124265, 0.120024, 0.123245, 0.122836, 0.120502, 0.05333, 0.111082, 0.113073, 0.114775, 0.062431, 0.084705, 0.261586]"
O1[C@@H](n2c3nc(C)nc(NC4CCCCC4)c3nc2)[C@H](O)[C@H](O)[C@H]1O,"[-0.360427, 0.225127, -0.157709, 0.281672, -0.530036, 0.488612, -0.42861, -0.524294, 0.37271, -0.381575, 0.1742, -0.183408, -0.119449, -0.124694, -0.115989, -0.183454, -0.059157, -0.385316, 0.116957, 0.104656, -0.533555, 0.091895, -0.552338, 0.374223, -0.601943, 0.081404, 0.134546, 0.132134, 0.137973, 0.295588, 0.054779, 0.076051, 0.07809, 0.067979, 0.066642, 0.065723, 0.066682, 0.065922, 0.06493, 0.07766, 0.080661, 0.111439, 0.079809, 0.378569, 0.067723, 0.392643, 0.052139, 0.382814]"
CC(C)(O)CNc1cc(Cl)nc2cc(-c3ccccc3)nn12,"[-0.440562, 0.405397, -0.439945, -0.601789, -0.055027, -0.346197, 0.362758, -0.405902, 0.348629, -0.121991, -0.466988, 0.316728, -0.376712, 0.181153, 0.044279, -0.126208, -0.09538, -0.097322, -0.094065, -0.123531, -0.360736, 0.028633, 0.121518, 0.121298, 0.123632, 0.12611, 0.123404, 0.118811, 0.38877, 0.099766, 0.09579, 0.292367, 0.156889, 0.166179, 0.109064, 0.106944, 0.10223, 0.106254, 0.105754]"
O=C(O)C1(Cn2cc(-c3ccc(Cl)nc3)nn2)CCCC1,"[-0.565152, 0.647576, -0.541906, 0.006165, -0.105975, 0.173913, -0.149205, 0.090451, 0.000334, -0.049098, -0.191685, 0.297495, -0.146781, -0.387627, 0.091563, -0.285491, -0.154571, -0.172397, -0.121148, -0.113474, -0.161203, 0.434842, 0.109613, 0.114898, 0.171795, 0.129964, 0.154737, 0.098443, 0.079893, 0.090662, 0.074961, 0.067428, 0.071148, 0.074315, 0.077978, 0.087538]"
O=C(O)c1cnc(CSc2ccc(Cl)cc2)nc1,"[-0.521164, 0.650591, -0.535612, -0.183886, 0.158199, -0.375973, 0.422578, -0.247093, -0.088736, 0.050812, -0.100493, -0.15179, 0.158406, -0.140141, -0.149695, -0.106714, -0.390096, 0.138043, 0.416048, 0.115211, 0.145355, 0.139668, 0.109204, 0.13583, 0.131359, 0.116891, 0.103199]"
O=C1c2cccc(Br)c2OCC12CC2,"[-0.470546, 0.412995, -0.152731, -0.064776, -0.116206, -0.088646, -0.001402, -0.105778, 0.216074, -0.230919, 0.02304, -0.006669, -0.228074, -0.226317, 0.117397, 0.117304, 0.12579, 0.098814, 0.076858, 0.128792, 0.125, 0.124212, 0.125789]"
O=C1OC(C)c2c(O)c(O)c3c(c21)CCC(C)(C)O3,"[-0.528263, 0.576515, -0.321719, 0.239155, -0.402353, -0.137466, 0.154166, -0.476469, 0.122858, -0.438462, 0.111473, -0.00055, -0.167831, -0.146492, -0.222423, 0.378872, -0.423399, -0.428562, -0.25573, 0.061292, 0.13256, 0.130999, 0.119668, 0.397729, 0.396858, 0.089425, 0.100834, 0.102455, 0.094307, 0.12222, 0.120177, 0.123072, 0.12856, 0.120138, 0.126385]"
Cc1ccc(-c2nc3cc4c(cc3[nH]2)=NC(=O)N=4)n1-c1cccnc1,"[-0.404835, 0.248038, -0.25586, -0.169834, 0.007481, 0.353988, -0.445512, 0.200056, -0.250739, 0.258203, 0.266211, -0.295506, 0.222037, -0.364957, -0.526457, 0.696769, -0.437735, -0.516695, -0.073364, 0.113599, -0.083663, -0.129688, 0.09394, -0.329258, 0.023507, 0.138526, 0.134558, 0.147675, 0.150814, 0.140219, 0.152412, 0.153149, 0.332498, 0.128791, 0.127322, 0.090667, 0.103645]"
CS(=O)(=O)c1ncn(C23CC4CC(CC(C4)C2)C3)n1,"[-0.522338, 1.140831, -0.589325, -0.588543, 0.108727, -0.399254, 0.10093, 0.101902, 0.213119, -0.245276, 0.053464, -0.197455, 0.052211, -0.197927, 0.049721, -0.196824, -0.2341, -0.235075, -0.299176, 0.183727, 0.183734, 0.199774, 0.141289, 0.091416, 0.090756, 0.057239, 0.07649, 0.076295, 0.054839, 0.076147, 0.078041, 0.055634, 0.076494, 0.075842, 0.090432, 0.092315, 0.092934, 0.090988]"
Brc1ccc(N2C(C)=C3C(=O)NN=C3CC2)cc1,"[-0.129933, 0.106453, -0.120237, -0.146012, 0.160484, -0.132955, 0.321318, -0.413846, -0.324588, 0.516175, -0.586371, -0.291421, -0.316626, 0.183447, -0.202576, -0.01299, -0.1534, -0.120903, 0.129036, 0.129789, 0.146244, 0.137344, 0.151672, 0.311214, 0.103798, 0.117594, 0.095933, 0.078661, 0.134142, 0.128556]"
Cn1ncc(NC(=O)Nc2ccccc2)c1Cl,"[-0.243388, 0.171253, -0.317866, -0.115391, 0.082274, -0.450195, 0.673354, -0.574059, -0.464854, 0.253126, -0.19666, -0.080687, -0.135384, -0.081503, -0.218686, 0.039789, -0.046173, 0.140109, 0.118497, 0.120446, 0.139387, 0.317988, 0.306445, 0.131656, 0.106058, 0.102126, 0.104194, 0.118144]"
O=C(NC1CCC(O)(c2nc[nH]c2)CC1)CCc1ccccc1,"[-0.618665, 0.580239, -0.453944, 0.175579, -0.176066, -0.200752, 0.309493, -0.574201, 0.056065, -0.481298, 0.139372, -0.22771, -0.118978, -0.218893, -0.174929, -0.266459, -0.152825, 0.10794, -0.165848, -0.102111, -0.123236, -0.102256, -0.165117, 0.308472, 0.05887, 0.084492, 0.08362, 0.088112, 0.090162, 0.371459, 0.113038, 0.330782, 0.13643, 0.092049, 0.086029, 0.080858, 0.082101, 0.110137, 0.118487, 0.088541, 0.084487, 0.112843, 0.105204, 0.107644, 0.106561, 0.11422]"
Nc1ccn(-c2cccc(Br)c2)c1C(=O)O,"[-0.63401, 0.285845, -0.343389, -0.010465, -0.023432, 0.19392, -0.144493, -0.062558, -0.155505, 0.129269, -0.139412, -0.233013, -0.206748, 0.606389, -0.575405, -0.552821, 0.324956, 0.335787, 0.155396, 0.130882, 0.126742, 0.11543, 0.122829, 0.137309, 0.416498]"
Cc1nc(-c2scc3c2OCCO3)n(-c2ccccn2)n1,"[-0.411024, 0.402549, -0.511676, 0.29014, -0.188278, 0.100468, -0.295788, 0.14604, 0.117601, -0.196457, 0.020303, 0.014837, -0.223973, 0.028701, 0.305982, -0.193444, -0.022582, -0.15134, 0.108388, -0.376341, -0.380885, 0.139346, 0.139512, 0.143599, 0.179116, 0.084835, 0.091515, 0.0764, 0.101487, 0.134589, 0.115547, 0.119626, 0.091209]"
N#CCc1ccc(CCC(=O)OCc2ccccc2)cn1,"[-0.47871, 0.341783, -0.230648, 0.255549, -0.18662, -0.083877, 0.060479, -0.151254, -0.277726, 0.631201, -0.539213, -0.291208, 0.031542, 0.065284, -0.151245, -0.092431, -0.106487, -0.092065, -0.143743, 0.040547, -0.377189, 0.15045, 0.149659, 0.126141, 0.118798, 0.096361, 0.093586, 0.1206, 0.128311, 0.083742, 0.081314, 0.109535, 0.10279, 0.104139, 0.10391, 0.110194, 0.096499]"
O=C1NCCCC1(c1ccccc1)N1CCCCC1,"[-0.569331, 0.498386, -0.414596, 0.025317, -0.14349, -0.18553, 0.058602, 0.045242, -0.127832, -0.091651, -0.102226, -0.095132, -0.128279, -0.235418, -0.033666, -0.149513, -0.116647, -0.138266, -0.018299, 0.315371, 0.079484, 0.046585, 0.078479, 0.080028, 0.093816, 0.085228, 0.104683, 0.104003, 0.099986, 0.100961, 0.097917, 0.075971, 0.05585, 0.072769, 0.061485, 0.060764, 0.060939, 0.075293, 0.074822, 0.042007, 0.055891]"
CCNS(=O)(=O)c1c(F)cc(F)cc1C#CCN,"[-0.352696, 0.095307, -0.55103, 1.178601, -0.590941, -0.560569, -0.297721, 0.353941, -0.13964, -0.355421, 0.358943, -0.146757, -0.284976, 0.214676, -0.167929, -0.059032, 0.100798, -0.685452, 0.110885, 0.114633, 0.110961, 0.053622, 0.070029, 0.322195, 0.1864, 0.157921, 0.093781, 0.092851, 0.291363, 0.285258]"
CCC1(OCc2ccccc2)CC(O)OC(CO)C1O,"[-0.318644, -0.17324, 0.237827, -0.328327, 0.022247, 0.067318, -0.137613, -0.097097, -0.112967, -0.093679, -0.155761, -0.332093, 0.443659, -0.614158, -0.37195, 0.089598, 0.071996, -0.550977, 0.094337, -0.542019, 0.113676, 0.114409, 0.090748, 0.091959, 0.0776, 0.066022, 0.076077, 0.108217, 0.102337, 0.100087, 0.101465, 0.108066, 0.126557, 0.104192, 0.035758, 0.387728, 0.044437, 0.073499, 0.059, 0.370476, 0.077222, 0.37201]"
Cc1cc(Cc2nc(-c3ccc(CO)cc3)no2)on1,"[-0.38466, 0.284327, -0.359474, 0.26328, -0.289923, 0.429723, -0.480036, 0.298669, 0.005237, -0.102457, -0.15108, 0.086144, 0.079306, -0.54879, -0.133656, -0.101229, -0.27459, -0.100896, -0.081708, -0.296226, 0.137891, 0.137594, 0.137396, 0.17314, 0.155764, 0.16046, 0.11391, 0.112861, 0.05668, 0.058267, 0.385815, 0.115629, 0.112632]"
Nc1[nH]ncc1Cc1cccc(Br)c1,"[-0.676732, 0.312446, -0.209519, -0.32408, -0.052644, -0.148535, -0.163425, 0.136058, -0.158138, -0.066368, -0.1614, 0.129735, -0.151173, -0.210805, 0.328263, 0.327232, 0.313902, 0.121773, 0.091787, 0.097872, 0.105428, 0.109107, 0.123466, 0.125751]"
N=C(NCC1CCCCC1)c1c(O)nsc1Nc1ccccc1F,"[-0.724107, 0.491321, -0.42225, -0.017501, 0.009066, -0.154182, -0.117857, -0.124715, -0.121748, -0.154672, -0.341511, 0.481174, -0.479515, -0.502079, 0.092005, 0.186234, -0.328093, 0.092915, -0.149859, -0.099218, -0.067081, -0.216266, 0.217582, -0.140876, 0.308851, 0.275835, 0.063778, 0.079193, 0.051022, 0.069883, 0.068838, 0.065846, 0.065725, 0.067602, 0.063866, 0.062063, 0.066252, 0.066444, 0.074885, 0.366762, 0.277461, 0.125381, 0.11186, 0.114467, 0.14522]"
O=C1N(c2c(OC)c(C)c(C#N)cc2)C(=O)[C@H]2N1CC[C@H]2O,"[-0.520455, 0.590514, -0.26575, 0.127543, 0.120891, -0.218769, -0.126375, 0.061435, -0.371905, -0.005687, 0.287342, -0.449372, -0.106494, -0.147555, 0.50538, -0.481439, -0.089998, -0.242043, 0.000327, -0.207394, 0.257063, -0.563168, 0.10213, 0.106031, 0.083462, 0.134204, 0.134707, 0.132612, 0.130315, 0.136688, 0.110552, 0.069661, 0.091167, 0.109282, 0.097382, 0.034214, 0.373501]"
CCOc1c(N)cc(C2(C)COC(C)CN2)cc1F,"[-0.3779, 0.118611, -0.267172, 0.006853, 0.227975, -0.640354, -0.280832, 0.076038, 0.228668, -0.392128, -0.023764, -0.3015, 0.220498, -0.399705, -0.066252, -0.456076, -0.327904, 0.214057, -0.143701, 0.111594, 0.111367, 0.121057, 0.065757, 0.04734, 0.314638, 0.321293, 0.114975, 0.118827, 0.110191, 0.118574, 0.078437, 0.052337, 0.022882, 0.115184, 0.118135, 0.114122, 0.077348, 0.079049, 0.240352, 0.131129]"
O=C1N=C(O)/C(=C(\NCc2occc2)CC)C(=O)N1C1CCCCC1,"[-0.567626, 0.669743, -0.643374, 0.539056, -0.487732, -0.396394, 0.354678, -0.300005, -0.052108, 0.181715, -0.163104, 0.027271, -0.19815, -0.242605, -0.174815, -0.312035, 0.516522, -0.51254, -0.301978, 0.153953, -0.182822, -0.107775, -0.126873, -0.11374, -0.18738, 0.420583, 0.284149, 0.104843, 0.102047, 0.116649, 0.144877, 0.15788, 0.123441, 0.090435, 0.099788, 0.113648, 0.116302, 0.063519, 0.070484, 0.079317, 0.066792, 0.063644, 0.065994, 0.062629, 0.059915, 0.0618, 0.081702, 0.077678]"
O=C1Nc2ccc(Br)cc2C1(O)Cc1cnccn1,"[-0.490214, 0.480532, -0.426931, 0.202478, -0.180438, -0.119162, 0.090376, -0.141063, -0.140271, -0.093788, 0.232078, -0.521505, -0.264864, 0.24734, 0.023807, -0.291169, 0.028864, 0.044938, -0.342585, 0.347575, 0.132285, 0.126886, 0.136669, 0.389141, 0.115985, 0.125234, 0.096726, 0.096255, 0.094821]"
CCn1ccc2ccc(NC(=O)NC(C)(CCO)COC)cc12,"[-0.356639, 0.032189, -0.04939, -0.072344, -0.276873, 0.000142, -0.117955, -0.226408, 0.255582, -0.471866, 0.687461, -0.563003, -0.544293, 0.306324, -0.419497, -0.236848, 0.133444, -0.569852, -0.021051, -0.219753, -0.140952, -0.319296, 0.128393, 0.112966, 0.109933, 0.112186, 0.080813, 0.073164, 0.116723, 0.133061, 0.111916, 0.122793, 0.302864, 0.293378, 0.114525, 0.113934, 0.125322, 0.104286, 0.086315, 0.032203, 0.041272, 0.368184, 0.05678, 0.060132, 0.102729, 0.079939, 0.081868, 0.1252]"
S1(=O)(=O)CC(C)(C)C(=NN)C(=NN)C(C)(C)C1,"[1.142376, -0.611938, -0.614257, -0.360497, 0.201754, -0.392393, -0.380683, 0.057777, -0.171158, -0.486749, 0.05691, -0.170416, -0.483105, 0.208397, -0.378144, -0.390751, -0.363119, 0.158973, 0.140703, 0.123526, 0.120221, 0.10088, 0.106791, 0.11839, 0.11559, 0.270255, 0.29576, 0.280776, 0.295192, 0.121986, 0.111722, 0.124583, 0.120051, 0.126163, 0.108694, 0.157695, 0.138042]"
Cc1cccc(-n2nc(C(=N)N)c(=O)cc2C)c1C,"[-0.367844, 0.116789, -0.151954, -0.084086, -0.169103, 0.066379, 0.079214, -0.208884, -0.011265, 0.477808, -0.744064, -0.673455, 0.39536, -0.524652, -0.334968, 0.246646, -0.402658, 0.036071, -0.360349, 0.122042, 0.120118, 0.119654, 0.108484, 0.111342, 0.127169, 0.313872, 0.33068, 0.305541, 0.155796, 0.140391, 0.140497, 0.148235, 0.122108, 0.129855, 0.119233]"
P(=O)(c1ccccc1)(c1ccccc1)C(OCC)OCC,"[0.831175, -0.729136, -0.156848, -0.062323, -0.102687, -0.083518, -0.105, -0.075334, -0.145347, -0.064399, -0.098848, -0.080435, -0.101836, -0.074785, 0.114166, -0.278663, 0.116646, -0.359157, -0.293503, 0.122152, -0.35331, 0.094865, 0.102907, 0.102184, 0.104353, 0.112941, 0.101838, 0.101176, 0.100973, 0.105845, 0.11411, 0.067431, 0.04243, 0.056392, 0.117507, 0.106828, 0.114936, 0.047956, 0.050323, 0.115818, 0.108289, 0.111887]"
S=C(N1C[C@@H]2CC[C@H](C1)CC2)NN=C(c1ncncc1)C,"[-0.541746, 0.33363, -0.08778, -0.065521, 0.006706, -0.155295, -0.141474, 0.015374, -0.062577, -0.155456, -0.151237, -0.209535, -0.182067, 0.194863, 0.218703, -0.387922, 0.25412, -0.386566, 0.145623, -0.203002, -0.397833, 0.077127, 0.090224, 0.055382, 0.059214, 0.077048, 0.07338, 0.073282, 0.064015, 0.081324, 0.072611, 0.071153, 0.064874, 0.06921, 0.071138, 0.252817, 0.080452, 0.095618, 0.127721, 0.131973, 0.133687, 0.136742]"
O=C(OC)C1=C(C)C(=O)C2(O)c3c(cccc3)N(C)C12C,"[-0.501862, 0.586271, -0.238853, -0.131284, -0.141084, 0.06257, -0.363014, 0.348725, -0.427309, 0.146014, -0.516975, -0.093585, 0.156635, -0.205938, -0.072138, -0.143087, -0.108299, -0.150619, -0.220681, 0.180162, -0.389666, 0.113909, 0.107122, 0.106262, 0.129385, 0.122463, 0.136987, 0.38231, 0.115824, 0.101334, 0.104186, 0.109624, 0.088477, 0.109671, 0.111991, 0.131532, 0.119807, 0.133138]"
O=C(Nc1ccccc1)OC1=Nc2ccccc2C1=O,"[-0.513515, 0.729188, -0.443346, 0.251816, -0.208183, -0.074161, -0.12433, -0.075612, -0.199567, -0.28737, 0.352296, -0.439696, 0.210399, -0.16496, -0.038269, -0.129673, -0.044387, -0.139707, 0.352133, -0.384349, 0.332291, 0.124294, 0.104592, 0.105745, 0.110318, 0.127728, 0.130958, 0.107585, 0.111687, 0.116094]"
O=C1O[C@@H]2O[C@]3(C)OO[C@]24[C@@H]([C@]12OC2)CC[C@@H](C)[C@@H]4CC3,"[-0.497062, 0.556685, -0.323445, 0.294434, -0.357991, 0.471411, -0.449245, -0.204247, -0.137929, 0.103701, -0.10783, 0.079728, -0.253225, -0.077968, -0.138994, -0.161164, 0.055768, -0.36103, -0.07979, -0.145978, -0.261677, 0.065496, 0.144011, 0.141311, 0.149402, 0.096176, 0.1171, 0.120398, 0.086008, 0.084956, 0.074671, 0.07959, 0.045091, 0.103378, 0.10787, 0.107508, 0.080321, 0.088159, 0.084637, 0.109584, 0.110182]"
Clc1ccc(Cl)c(C#CCN2CCNCC2)c1,"[-0.132959, 0.150854, -0.138031, -0.138191, 0.107059, -0.112069, 0.103868, -0.160514, -0.063255, 0.003031, -0.212879, -0.051446, 0.010234, -0.449103, -0.015894, -0.058991, -0.175296, 0.137591, 0.140159, 0.099939, 0.075004, 0.07117, 0.052704, 0.050531, 0.057334, 0.247641, 0.078037, 0.053181, 0.07268, 0.056248, 0.141362]"
S(c1ccccc1)CC(=O)ON=C(N)c1ccc([N+]([O-])=O)cc1,"[-0.075053, 0.060117, -0.131257, -0.089831, -0.097956, -0.090001, -0.134277, -0.302641, 0.590557, -0.510681, -0.157661, -0.354921, 0.380838, -0.64181, 0.030532, -0.098579, -0.104576, 0.057763, 0.579608, -0.390971, -0.389858, -0.104317, -0.104805, 0.11207, 0.109599, 0.105364, 0.109046, 0.110126, 0.152727, 0.156483, 0.338076, 0.34528, 0.133431, 0.138031, 0.13669, 0.132857]"
S(c1c(N=[P@@]2(O)OC[C@@]([N+]([O-])=O)(C)CO2)cccc1)C,"[-0.110531, -0.023223, 0.279899, -0.789398, 1.334772, -0.644556, -0.429854, 0.026589, 0.115148, 0.561167, -0.367639, -0.372252, -0.409179, 0.024725, -0.407856, -0.217547, -0.081249, -0.133871, -0.125751, -0.336928, 0.455789, 0.110383, 0.096079, 0.143427, 0.152143, 0.143314, 0.104515, 0.091968, 0.114732, 0.101854, 0.103642, 0.099743, 0.129111, 0.122394, 0.138438]"
O=c1oc2c3c(c(O)c(C=NCC)cc3C=O)ccc2c(C)c1,"[-0.525828, 0.609137, -0.2381, 0.226471, -0.035228, -0.037657, 0.255883, -0.45928, -0.062021, 0.102258, -0.320169, 0.054006, -0.367432, -0.095683, -0.051535, 0.333158, -0.429944, -0.143113, -0.098308, -0.087221, 0.226115, -0.383114, -0.353252, 0.390442, 0.074526, 0.072534, 0.074344, 0.107016, 0.115173, 0.107538, 0.111832, 0.042953, 0.103431, 0.112287, 0.135509, 0.137868, 0.138183, 0.157224]"
NS(=O)(=O)N(Cc1ccco1)Cc1ccccc1O,"[-0.801806, 1.291641, -0.606671, -0.579466, -0.295124, -0.082017, 0.184556, -0.239023, -0.191793, 0.016998, -0.159527, -0.030289, -0.049256, -0.103124, -0.142462, -0.067885, -0.253225, 0.278026, -0.501091, 0.355738, 0.337341, 0.113352, 0.110684, 0.145371, 0.140636, 0.114106, 0.097669, 0.095705, 0.097091, 0.101722, 0.102339, 0.122444, 0.397339]"
CCCc1nnc(N2CCC3(CC2)N=C(N(C)C)NC3=O)o1,"[-0.328837, -0.057221, -0.223461, 0.365103, -0.3208, -0.405921, 0.435446, -0.180313, -0.001132, -0.203364, 0.165372, -0.19763, -0.013738, -0.586814, 0.459331, -0.124051, -0.219776, -0.21005, -0.487659, 0.522529, -0.523646, -0.272612, 0.1009, 0.102065, 0.098896, 0.070799, 0.073614, 0.109612, 0.116154, 0.074634, 0.09392, 0.114599, 0.098443, 0.107959, 0.103904, 0.08533, 0.069898, 0.105691, 0.100129, 0.122231, 0.096829, 0.107342, 0.114331, 0.341967]"
C[C@H]1[C@H](NC(=O)Cc2ccccc2)C(=O)N1OCC(=O)O,"[-0.379934, 0.106873, -0.004301, -0.434547, 0.589344, -0.571822, -0.31115, 0.127929, -0.160857, -0.092611, -0.109343, -0.091677, -0.146027, 0.437509, -0.438753, -0.143899, -0.140427, -0.123399, 0.678359, -0.543173, -0.558854, 0.129712, 0.123425, 0.127055, 0.066697, 0.107065, 0.308764, 0.126545, 0.124183, 0.108367, 0.101606, 0.101211, 0.101142, 0.111632, 0.117473, 0.120637, 0.435246]"
O=C(OCC)CCC1(C)OOC2(C1)CCCCC2,"[-0.537075, 0.635934, -0.317965, 0.128305, -0.375542, -0.280581, -0.194378, 0.327194, -0.42648, -0.1998, -0.213143, 0.291129, -0.307566, -0.204974, -0.11128, -0.124032, -0.11496, -0.221652, 0.060104, 0.064543, 0.114132, 0.115808, 0.119129, 0.121134, 0.127741, 0.088169, 0.098487, 0.123706, 0.118723, 0.123554, 0.109979, 0.108943, 0.084217, 0.091814, 0.066809, 0.070784, 0.063976, 0.062068, 0.069087, 0.067318, 0.083476, 0.093164]"
CCc1c2oc(C(=O)O)cc(=O)c2c(C)c2c(=O)cc(C(=O)O)oc12,"[-0.318922, -0.090724, -0.095415, 0.218453, -0.139665, 0.146311, 0.608151, -0.527468, -0.508112, -0.287519, 0.453735, -0.468587, -0.203338, 0.218479, -0.393198, -0.209447, 0.456431, -0.469141, -0.288343, 0.147442, 0.609388, -0.513595, -0.524464, -0.144976, 0.222438, 0.1036, 0.105349, 0.108782, 0.088113, 0.087256, 0.431307, 0.171427, 0.130295, 0.141436, 0.129784, 0.169763, 0.434977]"
Clc1cc2c(cc1)NC(=O)CN1OC21c1ccccc1,"[-0.131505, 0.147784, -0.170942, -0.072857, 0.206383, -0.162876, -0.132419, -0.434655, 0.573599, -0.55652, -0.176085, -0.100392, -0.244977, 0.246316, 0.004395, -0.120548, -0.090439, -0.096178, -0.090168, -0.116416, 0.122989, 0.129856, 0.132574, 0.330531, 0.123316, 0.126581, 0.111473, 0.108027, 0.106652, 0.107674, 0.118828]"
Cc1ccc(N2CCn3c2nn(CC#N)c(=O)c3=O)cc1,"[-0.373543, 0.146496, -0.149862, -0.19431, 0.173081, -0.164476, -0.041436, -0.021835, -0.166499, 0.371485, -0.399986, 0.029389, -0.074876, 0.309742, -0.43566, 0.338919, -0.478668, 0.415032, -0.467716, -0.175208, -0.139403, 0.118104, 0.116817, 0.116707, 0.111585, 0.113246, 0.100287, 0.091581, 0.102367, 0.105568, 0.150285, 0.145376, 0.116189, 0.111222]"
CC1c2ncc(Cn3cncn3)n2CCN1C1CCOC1,"[-0.37549, 0.099368, 0.234528, -0.440456, -0.082273, 0.039476, -0.093955, 0.143971, 0.081371, -0.42784, 0.143493, -0.348203, -0.06772, -0.042378, -0.056579, -0.262584, 0.096695, -0.224565, 0.077053, -0.312605, 0.011454, 0.118929, 0.111802, 0.124711, 0.050793, 0.125559, 0.127828, 0.10304, 0.124319, 0.121798, 0.086421, 0.088754, 0.09505, 0.060554, 0.057747, 0.09027, 0.092072, 0.045859, 0.054502, 0.073888, 0.053341]"
CC(CN(c1cccnc1Cl)S(C)(=O)=O)C(=O)O,"[-0.344043, -0.091933, -0.019536, -0.346955, 0.077941, -0.076563, -0.141912, 0.118222, -0.359154, 0.216807, -0.091602, 1.223786, -0.53336, -0.57316, -0.592994, 0.674896, -0.57169, -0.53722, 0.106366, 0.121652, 0.117999, 0.088548, 0.073424, 0.097951, 0.141645, 0.127376, 0.099186, 0.199361, 0.188107, 0.186047, 0.420809]"
Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(F)cc3)nnc1n2C,"[-0.201758, -0.122136, 0.635123, -0.575965, -0.491163, 0.539424, -0.534989, -0.165386, 0.226754, -0.152283, 0.211692, -0.015507, -0.078882, -0.22037, 0.310697, -0.160292, -0.224306, -0.081901, -0.271892, -0.355314, 0.330914, -0.030867, -0.207513, 0.111714, 0.139543, 0.109979, 0.362005, 0.121269, 0.145077, 0.14834, 0.123229, 0.115373, 0.129425, 0.129965]"
CCOC(=O)C(C#N)C1CC(C)(C)NC(C)(C)C1,"[-0.363104, 0.128835, -0.288331, 0.598011, -0.521174, -0.183066, 0.319731, -0.44945, 0.049892, -0.233646, 0.350948, -0.415167, -0.416675, -0.519225, 0.351391, -0.421729, -0.406904, -0.236685, 0.117684, 0.119327, 0.1163, 0.070907, 0.068163, 0.139983, 0.071735, 0.087857, 0.094433, 0.114587, 0.109832, 0.110594, 0.109668, 0.115534, 0.112016, 0.251001, 0.112758, 0.107654, 0.111786, 0.109208, 0.112799, 0.115342, 0.089034, 0.088147]"
CN1CCCC(C(=O)N2c3ccccc3NC(=O)c3cccnc32)C1,"[-0.232594, -0.179612, -0.017803, -0.142405, -0.136665, -0.118682, 0.52431, -0.520101, -0.265682, 0.101669, -0.131419, -0.10396, -0.084308, -0.187114, 0.15668, -0.396921, 0.551504, -0.563868, -0.154778, -0.019251, -0.156165, 0.123377, -0.358313, 0.305811, -0.047898, 0.099249, 0.072335, 0.10061, 0.053333, 0.047952, 0.083708, 0.078919, 0.081245, 0.070269, 0.070169, 0.128207, 0.111027, 0.109911, 0.12473, 0.32118, 0.128114, 0.130722, 0.094254, 0.067655, 0.080597]"
S=c1sc(N)c(C(=O)N)n1-c1ccccc1,"[-0.47386, 0.175582, 0.015387, 0.179209, -0.635494, -0.152729, 0.605056, -0.547905, -0.694704, -0.046629, 0.164169, -0.132693, -0.082799, -0.095012, -0.087518, -0.156355, 0.353859, 0.333824, 0.348952, 0.351458, 0.12713, 0.108706, 0.107147, 0.109323, 0.125895]"
Nc1ccc(F)c2c(Br)cnc(N3CCNCC3)c12,"[-0.644092, 0.29188, -0.222711, -0.19076, 0.208933, -0.15844, -0.036359, 0.029885, -0.115537, 0.025286, -0.365197, 0.309224, -0.230261, -0.042247, 0.011766, -0.443058, -0.012265, -0.046812, -0.129939, 0.292104, 0.326876, 0.128044, 0.146081, 0.104237, 0.064925, 0.07711, 0.057636, 0.052518, 0.241561, 0.056825, 0.078827, 0.078336, 0.055621]"
CCC(=O)Nc1nnc(S(=O)(=O)N(CC)c2ccccc2)s1,"[-0.307585, -0.234106, 0.609382, -0.479245, -0.432352, 0.316906, -0.247291, -0.125073, -0.070566, 1.103384, -0.544924, -0.525287, -0.320751, 0.041093, -0.347232, 0.193969, -0.162273, -0.083672, -0.11467, -0.085983, -0.176464, 0.061697, 0.110038, 0.108244, 0.109273, 0.114726, 0.122082, 0.328911, 0.074133, 0.067091, 0.116554, 0.122217, 0.105353, 0.115137, 0.104572, 0.105306, 0.107218, 0.120189]"
Cc1ccc(N=c2sc3c(=O)[nH]c(=O)[nH]c3n2CCO)cc1,"[-0.371332, 0.137378, -0.146578, -0.189271, 0.232809, -0.43572, 0.280324, 0.025073, -0.321289, 0.566628, -0.561346, -0.494754, 0.704492, -0.604629, -0.435186, 0.339806, -0.132476, -0.053482, 0.091456, -0.528883, -0.189444, -0.146399, 0.113417, 0.115477, 0.115427, 0.107901, 0.11963, 0.35922, 0.315923, 0.108288, 0.097953, 0.072087, 0.088195, 0.39444, 0.116399, 0.108467]"
c1coc(-c2oc3ncn4ncnc4c3c2-c2ccco2)c1,"[-0.196665, 0.045758, -0.140425, 0.136082, 0.125357, -0.172114, 0.348755, -0.403894, 0.184577, 0.090174, -0.346663, 0.184499, -0.445058, 0.289911, -0.156452, -0.081813, 0.190198, -0.230143, -0.206835, 0.037599, -0.13373, -0.204119, 0.147391, 0.121206, 0.126189, 0.128181, 0.14653, 0.145548, 0.116917, 0.153036]"
Fc1ccccc1C1C2N=C3C=CC=CC3C2CCN1CC1N=CC=N1,"[-0.159451, 0.260526, -0.236905, -0.069956, -0.127056, -0.101311, -0.06859, 0.051932, 0.096985, -0.409914, 0.278066, -0.194517, -0.057338, -0.138613, -0.092671, -0.070617, -0.036997, -0.167153, -0.02745, -0.209484, -0.068339, 0.215344, -0.366859, 0.079803, 0.07153, -0.366993, 0.132884, 0.103283, 0.105154, 0.103388, 0.050623, 0.062525, 0.125773, 0.10685, 0.107579, 0.101578, 0.091136, 0.063575, 0.078376, 0.080824, 0.071674, 0.037613, 0.070174, 0.089012, 0.105374, 0.111295, 0.117337]"
O=C(CSc1nncn2c1cc1occc21)Nc1ccccc1F,"[-0.534861, 0.579766, -0.288697, 0.001027, 0.104915, -0.22917, -0.242811, 0.124384, 0.016342, 0.077138, -0.310676, 0.175978, -0.143111, 0.051367, -0.2645, 0.036654, -0.410702, 0.12912, -0.157632, -0.109133, -0.084698, -0.225638, 0.202777, -0.141403, 0.14528, 0.161227, 0.125023, 0.171154, 0.1239, 0.166244, 0.27005, 0.129941, 0.107031, 0.106423, 0.137292]"
COc1cc(OC)nc(Oc2cccc(F)c2C(=O)O)n1,"[-0.129001, -0.202836, 0.49016, -0.449131, 0.494164, -0.200827, -0.12698, -0.566675, 0.600033, -0.283442, 0.272925, -0.220793, -0.016681, -0.244539, 0.323484, -0.14037, -0.294223, 0.686598, -0.523243, -0.53081, -0.547473, 0.113798, 0.106156, 0.108725, 0.182385, 0.11561, 0.112275, 0.108269, 0.138091, 0.120283, 0.149949, 0.354119]"
Cc1cc(C(=N)N)c2c(Cl)ccc(Cl)c2n1,"[-0.410296, 0.350096, -0.215252, 0.01694, 0.491867, -0.753039, -0.673592, -0.059305, 0.109686, -0.095137, -0.145454, -0.123235, 0.077841, -0.118318, 0.166762, -0.39999, 0.134999, 0.134816, 0.134806, 0.135445, 0.309606, 0.335865, 0.32425, 0.134512, 0.136127]"
O(C1=NC2Nc3c(cccc3)N(CC)C2C1c1ccccc1)C,"[-0.199567, 0.415227, -0.535061, 0.248427, -0.446835, 0.149766, 0.081917, -0.192042, -0.125438, -0.122032, -0.202309, -0.19546, 0.03289, -0.357935, 0.026722, -0.169159, 0.088111, -0.147062, -0.093832, -0.107382, -0.085946, -0.147096, -0.127178, 0.040059, 0.286143, 0.109934, 0.099062, 0.101522, 0.115493, 0.057895, 0.064061, 0.109569, 0.104636, 0.106486, 0.059514, 0.112326, 0.106287, 0.104562, 0.102841, 0.103247, 0.106869, 0.103834, 0.111992, 0.104939]"
CC(C)(N)c1nc2ccc(F)c(F)c2n1C(C)(C)CO,"[-0.422915, 0.337367, -0.414885, -0.736296, 0.267633, -0.448381, 0.145335, -0.144075, -0.216416, 0.166243, -0.138315, 0.096163, -0.116359, -0.004142, -0.146287, 0.285974, -0.416975, -0.415234, 0.020965, -0.515185, 0.118859, 0.123636, 0.11392, 0.118508, 0.113306, 0.129342, 0.280778, 0.299712, 0.128598, 0.141722, 0.128638, 0.12903, 0.116298, 0.115779, 0.130506, 0.128201, 0.075225, 0.058384, 0.365345]"
CN(C)CCOc1ccc2c(c1)C(O)c1ccccc1S2,"[-0.229728, -0.141482, -0.227726, -0.07194, 0.039235, -0.243069, 0.26917, -0.24057, -0.101061, -0.006248, 0.010598, -0.256099, 0.19423, -0.535785, 0.003484, -0.119653, -0.107005, -0.095985, -0.134828, 0.020165, -0.093726, 0.098043, 0.074524, 0.102062, 0.073759, 0.100738, 0.09895, 0.074971, 0.076492, 0.06336, 0.06389, 0.124622, 0.117623, 0.128931, 0.049729, 0.377158, 0.115918, 0.104904, 0.107872, 0.114478]"
Cc1c(Sc2nnc(NC3CC3)s2)c(=O)[nH]c2ccccc12,"[-0.386116, 0.188536, -0.17543, -0.021873, 0.063478, -0.163826, -0.332139, 0.298346, -0.366755, 0.13019, -0.250685, -0.263846, -0.004681, 0.531322, -0.582357, -0.393158, 0.228625, -0.212612, -0.052669, -0.135496, -0.10117, -0.062023, 0.134608, 0.127208, 0.126726, 0.309372, 0.070401, 0.128062, 0.123475, 0.123924, 0.127151, 0.334759, 0.127257, 0.107922, 0.112074, 0.111399]"
O1[C@H](C#N)[C@@H](O)[C@@H](O)[C@H]1n1c2ncnc(N)c2nc1,"[-0.302129, 0.129891, 0.26291, -0.416874, 0.137835, -0.538927, 0.101323, -0.51665, 0.223852, -0.15053, 0.272388, -0.479342, 0.279586, -0.504177, 0.437866, -0.636028, -0.05771, -0.380035, 0.132245, 0.108674, 0.066697, 0.383215, 0.087426, 0.36764, 0.087907, 0.081587, 0.349135, 0.357172, 0.115055]"
CCOC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O,"[-0.361913, 0.12068, -0.283461, 0.606233, -0.550718, -0.371433, 0.392629, -0.420021, -0.312858, 0.398106, -0.526606, -0.041965, -0.110556, -0.058828, -0.093723, -0.068208, -0.05418, 0.361065, -0.426873, 0.153558, -0.514639, 0.115377, 0.112519, 0.115053, 0.065234, 0.069961, 0.145386, 0.143364, 0.153169, 0.401392, 0.114895, 0.112612, 0.113904, 0.116521, 0.384324]"
CC12CN3CCN(CC(C3)C13NC(=O)NC3=O)C2,"[-0.386241, 0.086421, -0.084498, -0.194265, -0.05736, -0.057473, -0.207006, -0.051976, -0.079174, -0.061689, 0.086702, -0.506996, 0.701412, -0.602603, -0.51243, 0.529995, -0.495233, -0.075105, 0.113511, 0.120935, 0.115841, 0.072678, 0.08028, 0.061005, 0.059816, 0.060857, 0.061529, 0.059974, 0.087203, 0.08216, 0.07914, 0.069263, 0.325353, 0.367835, 0.086677, 0.063461]"
S1(=O)(=O)O[C@H]2[C@@H](O1)[C@@H]1OC(C)(C)O[C@]1(COC(=O)N)OC2,"[1.342892, -0.510175, -0.555038, -0.376011, 0.134512, 0.13859, -0.379173, 0.039168, -0.353992, 0.558676, -0.464282, -0.473023, -0.370267, 0.353782, -0.063121, -0.305346, 0.789329, -0.617718, -0.750163, -0.310634, -0.00792, 0.087589, 0.093666, 0.08434, 0.135639, 0.138119, 0.138134, 0.131132, 0.133469, 0.135482, 0.106838, 0.098321, 0.366077, 0.35857, 0.099001, 0.073536]"
CSc1nc2n(n1)C(CC(=O)Nc1ccc3c(c1)OCO3)C(=O)N2,"[-0.338939, -0.033144, 0.267261, -0.521821, 0.422859, -0.0059, -0.371975, 0.028625, -0.301504, 0.575044, -0.529214, -0.42189, 0.236369, -0.212627, -0.180866, 0.136015, 0.174665, -0.312225, -0.256931, 0.226948, -0.255601, 0.534073, -0.48319, -0.453911, 0.137514, 0.138498, 0.155997, 0.116474, 0.123466, 0.144696, 0.314854, 0.132777, 0.138437, 0.152028, 0.076335, 0.070317, 0.376486]"
O=C1O[C@H](CCn2c([C@@H]3[C@@H]4C=C[C@H](C3)CC4)ccc2C)C[C@@H](O)C1,"[-0.560209, 0.641231, -0.317773, 0.219581, -0.220303, -0.021145, -0.061602, 0.08169, -0.032769, 0.004276, -0.130736, -0.146157, 0.039677, -0.17334, -0.148857, -0.150943, -0.264748, -0.293232, 0.149272, -0.385497, -0.29926, 0.286178, -0.58637, -0.348372, 0.046177, 0.100904, 0.096892, 0.080435, 0.078078, 0.055657, 0.057854, 0.097052, 0.097884, 0.055571, 0.074304, 0.071102, 0.067378, 0.067299, 0.069914, 0.067634, 0.117853, 0.124498, 0.111439, 0.112327, 0.135122, 0.112099, 0.110112, 0.034967, 0.38375, 0.137754, 0.155353]"
Cc1cccc(NC(=O)N2CCOCC2C)c1Br,"[-0.368633, 0.129862, -0.179932, -0.076847, -0.18514, 0.21699, -0.466675, 0.627871, -0.570356, -0.262042, -0.050646, 0.046555, -0.291854, 0.009246, 0.144237, -0.395567, -0.057302, -0.095992, 0.118413, 0.125447, 0.118035, 0.112941, 0.106081, 0.13501, 0.271836, 0.0968, 0.069849, 0.075928, 0.048033, 0.053074, 0.080606, 0.063484, 0.118169, 0.122582, 0.109938]"
S=c1n(-c2ncc(O)cc2)cnc2c1c(O)cc(O)c2,"[-0.46301, 0.262689, -0.122723, 0.270654, -0.350697, -0.056422, 0.284672, -0.481183, -0.154112, -0.168439, 0.229311, -0.415089, 0.268576, -0.19579, 0.373104, -0.450343, -0.42968, 0.39442, -0.481574, -0.3467, 0.109509, 0.402806, 0.144226, 0.14523, 0.108127, 0.405975, 0.152272, 0.413294, 0.150896]"
O=C1CCC[C@@H]2[C@H]3C[C@H](O)CN4CCC[C@@H](CN12)[C@@H]34,"[-0.60225, 0.517356, -0.256008, -0.110177, -0.183846, 0.101546, -0.066975, -0.212559, 0.245254, -0.580166, -0.118037, -0.237232, -0.026007, -0.145602, -0.149674, -0.029671, -0.039647, -0.191523, 0.087462, 0.112201, 0.111965, 0.076863, 0.077317, 0.086078, 0.091599, 0.03828, 0.061051, 0.096577, 0.073721, 0.016999, 0.370361, 0.071886, 0.073707, 0.047613, 0.070175, 0.063108, 0.075327, 0.065048, 0.07584, 0.068592, 0.068759, 0.075067, 0.029623]"
OCc1oc2ccc(Cl)cc2c1C(F)(F)F,"[-0.508394, 0.038553, 0.22619, -0.187345, 0.192816, -0.165137, -0.150646, 0.14593, -0.136067, -0.193969, 0.033017, -0.322696, 0.808937, -0.242438, -0.253184, -0.267187, 0.372949, 0.104659, 0.088669, 0.145231, 0.129605, 0.140505]"
Cc1ccc(N)c(S(=O)(=O)N2CCOC(C)C2)c1C,"[-0.363831, 0.051099, -0.104953, -0.238231, 0.330339, -0.653501, -0.316207, 1.127542, -0.578475, -0.558557, -0.321315, -0.059969, 0.041378, -0.313114, 0.226637, -0.392578, -0.091966, 0.132267, -0.378589, 0.116443, 0.113068, 0.11222, 0.109252, 0.124699, 0.327039, 0.330848, 0.096909, 0.069899, 0.054041, 0.081556, 0.033572, 0.119166, 0.119128, 0.119009, 0.077543, 0.087637, 0.119197, 0.117846, 0.132953]"
CC(C)(Cc1ccc(Br)cc1)C(=O)c1cncnc1,"[-0.387597, 0.129341, -0.373018, -0.222395, 0.110201, -0.124722, -0.138706, 0.106825, -0.148582, -0.140368, -0.127013, 0.404551, -0.441537, -0.098689, 0.1288, -0.360496, 0.261404, -0.36174, 0.12322, 0.116699, 0.117065, 0.110879, 0.113474, 0.121708, 0.121668, 0.096271, 0.094111, 0.112141, 0.12326, 0.124582, 0.116729, 0.106344, 0.088859, 0.096734]"
CNS(=O)(=O)c1ccccc1CC(N)COC,"[-0.152438, -0.512607, 1.159194, -0.599184, -0.57429, -0.168839, -0.079397, -0.100852, -0.060088, -0.148893, 0.130895, -0.258948, 0.195012, -0.709561, 0.008179, -0.263504, -0.131669, 0.091343, 0.116122, 0.101851, 0.317902, 0.121504, 0.11552, 0.111685, 0.121071, 0.094164, 0.099421, 0.02805, 0.287635, 0.279722, 0.067884, 0.056938, 0.097334, 0.079798, 0.079045]"
CC(=O)N1CC[C@@H](CN(C)CC(C)=Cc2ccccc2)C1,"[-0.474867, 0.564864, -0.59056, -0.196344, -0.007787, -0.174643, -0.007142, -0.069434, -0.163038, -0.225811, -0.076979, 0.135848, -0.368287, -0.239582, 0.125703, -0.151854, -0.095706, -0.112786, -0.096702, -0.148881, -0.0465, 0.143975, 0.148422, 0.143219, 0.06384, 0.073841, 0.079918, 0.07834, 0.061511, 0.060384, 0.070813, 0.100744, 0.094843, 0.073853, 0.052163, 0.076378, 0.11193, 0.110973, 0.119456, 0.104312, 0.106273, 0.101983, 0.100278, 0.101602, 0.105911, 0.075261, 0.060262]"
Cc1cc(=O)c(C2CC(C)c3c(cc(C)oc3=O)O2)c(O)o1,"[-0.423396, 0.370015, -0.390324, 0.457641, -0.53738, -0.332066, 0.229985, -0.247165, 0.10325, -0.364021, -0.296523, 0.3263, -0.412418, 0.387325, -0.426231, -0.275727, 0.562029, -0.549708, -0.238018, 0.494746, -0.468576, -0.25225, 0.147291, 0.14605, 0.145095, 0.162048, 0.068597, 0.098638, 0.108532, 0.059445, 0.106652, 0.114245, 0.103859, 0.163178, 0.13838, 0.145552, 0.144223, 0.430725]"
NC(C(=O)O)c1c(Br)cc(F)c(F)c1O,"[-0.691039, 0.069146, 0.647522, -0.551054, -0.542142, -0.11663, 0.097314, -0.092836, -0.288523, 0.2225, -0.121055, 0.034548, -0.112969, 0.206302, -0.44313, 0.299127, 0.284924, 0.095381, 0.434454, 0.158988, 0.409171]"
C=CCN1CCC12CCN(C(=O)c1ccco1)CC2,"[-0.355595, -0.039302, -0.027998, -0.270306, -0.028372, -0.234029, 0.237887, -0.218206, -0.017442, -0.175757, 0.434353, -0.546152, 0.082897, -0.198546, -0.205516, 0.035084, -0.133133, 0.002272, -0.228184, 0.13258, 0.136792, 0.093629, 0.074958, 0.054071, 0.064001, 0.061817, 0.092507, 0.09372, 0.087743, 0.093024, 0.064213, 0.076201, 0.150303, 0.146071, 0.123209, 0.071663, 0.080025, 0.087108, 0.102411]"
CCOc1ccccc1C1(C)Nc2ccccc2C(=O)N1CC,"[-0.376365, 0.109493, -0.232573, 0.235845, -0.237649, -0.066489, -0.13907, -0.087678, -0.124663, 0.384708, -0.443966, -0.443402, 0.245952, -0.228036, -0.057771, -0.159669, -0.069756, -0.165621, 0.489866, -0.565608, -0.242835, 0.043863, -0.356397, 0.118954, 0.12295, 0.113076, 0.058495, 0.070141, 0.121707, 0.106305, 0.106544, 0.104306, 0.124882, 0.126081, 0.119259, 0.297849, 0.12095, 0.101323, 0.104991, 0.108919, 0.075221, 0.059694, 0.110752, 0.10055, 0.114875]"
O=C(OC)N1C(C)=Cc2c(cccc2)C1C(C(=O)OC)C(=O)C,"[-0.561245, 0.668555, -0.248744, -0.125575, -0.279845, 0.248099, -0.409399, -0.284154, 0.080012, -0.006773, -0.118116, -0.105583, -0.101167, -0.152592, 0.10218, -0.310057, 0.604342, -0.498416, -0.255843, -0.125084, 0.550489, -0.457542, -0.473951, 0.104675, 0.111425, 0.105645, 0.129903, 0.124359, 0.126732, 0.135705, 0.11883, 0.103866, 0.104144, 0.110054, 0.093359, 0.11594, 0.105791, 0.105057, 0.110499, 0.145094, 0.148847, 0.160484]"
CCC12CCCN3CCC4(C5CCCCC5NC4C(C(=O)O)C1)C23,"[-0.326572, -0.130348, 0.100783, -0.165664, -0.147033, -0.017068, -0.218794, -0.01545, -0.19314, 0.040819, -0.068218, -0.148046, -0.118031, -0.116441, -0.177954, 0.143547, -0.495502, 0.099789, -0.165103, 0.676528, -0.570129, -0.557881, -0.197173, 0.035059, 0.094683, 0.104584, 0.103784, 0.065185, 0.07335, 0.075165, 0.0777, 0.066542, 0.079279, 0.05256, 0.036969, 0.045148, 0.051707, 0.076965, 0.079253, 0.050346, 0.073813, 0.068918, 0.064823, 0.065025, 0.064463, 0.063206, 0.074041, 0.079504, 0.029646, 0.243287, 0.062028, 0.095437, 0.416803, 0.086494, 0.078193, 0.033122]"
O(c1c(O)c2c(cc1OC)CC[N+](C)(C)[C@H]2C)C,"[-0.211832, -0.009771, 0.2057, -0.447293, -0.16615, 0.086281, -0.318711, 0.196096, -0.176447, -0.133224, -0.186214, -0.062381, 0.186606, -0.260792, -0.272095, 0.13688, -0.397268, -0.133325, 0.398683, 0.126934, 0.10298, 0.103604, 0.117015, 0.126764, 0.101157, 0.114515, 0.113468, 0.145011, 0.147532, 0.146983, 0.148294, 0.145329, 0.144616, 0.080255, 0.15158, 0.117193, 0.13208, 0.111384, 0.092111, 0.096453]"
CC(N)C(N(C)CC1CCN(C)CC1)C(C)(C)C,"[-0.380128, 0.218935, -0.693877, 0.003349, -0.171125, -0.231588, -0.069096, 0.020581, -0.175931, -0.018637, -0.197284, -0.225973, -0.023179, -0.188696, 0.230217, -0.378968, -0.386929, -0.380182, 0.108005, 0.113592, 0.108929, 0.006482, 0.273183, 0.271366, 0.054984, 0.101346, 0.070487, 0.096661, 0.045067, 0.060891, 0.049589, 0.081824, 0.079275, 0.051818, 0.045601, 0.092051, 0.068639, 0.097998, 0.050086, 0.069268, 0.069647, 0.07325, 0.096134, 0.095768, 0.100357, 0.101048, 0.104145, 0.095148, 0.106366, 0.103127, 0.106376]"
O=C1CC(C(=O)Nc2nc3ccccc3[nH]2)C(c2ccccc2)O1,"[-0.533757, 0.634528, -0.300906, -0.154561, 0.565014, -0.485552, -0.466204, 0.508558, -0.513146, 0.14586, -0.160943, -0.121186, -0.108912, -0.200561, 0.146138, -0.403068, 0.148491, 0.033368, -0.144211, -0.091387, -0.109193, -0.087784, -0.142062, -0.294018, 0.147017, 0.14493, 0.104364, 0.335111, 0.123224, 0.103941, 0.103413, 0.120667, 0.333236, 0.080516, 0.111217, 0.106023, 0.105899, 0.10666, 0.109273]"
CNC(=O)c1ncccc1SCc1ccccc1,"[-0.157361, -0.35492, 0.491358, -0.544221, 0.088085, -0.343026, 0.097907, -0.136627, -0.06776, -0.002297, -0.110969, -0.177625, 0.106542, -0.153637, -0.092121, -0.1098, -0.094695, -0.149501, 0.102135, 0.116229, 0.094239, 0.29938, 0.092113, 0.124112, 0.119312, 0.124382, 0.111982, 0.109378, 0.102952, 0.102846, 0.103895, 0.107711]"
CCCn1ncc(NC(=O)Cn2ccc(-c3nccnc3C)n2)n1,"[-0.321944, -0.093162, -0.070815, 0.278288, -0.2934, -0.146795, 0.291032, -0.408486, 0.561328, -0.519833, -0.200294, 0.182608, -0.078314, -0.257483, 0.133247, 0.100135, -0.301861, 0.032751, 0.042705, -0.335604, 0.259205, -0.402632, -0.337391, -0.378173, 0.102306, 0.102969, 0.105544, 0.079808, 0.077903, 0.098676, 0.103734, 0.150028, 0.290038, 0.140544, 0.133352, 0.145996, 0.150184, 0.100668, 0.096544, 0.130964, 0.129414, 0.126216]"
P1(O)(N2CC[N+](Cc3ccccc3)(C)CC2)=NCCCO1,"[1.208458, -0.639749, -0.405786, -0.026757, -0.089983, 0.186761, -0.117697, 0.05298, -0.138105, -0.083499, -0.080491, -0.082054, -0.137735, -0.269699, -0.089683, -0.02008, -0.821158, 0.096142, -0.219159, 0.11687, -0.445803, 0.441763, 0.11747, 0.080332, 0.123571, 0.119856, 0.120496, 0.120082, 0.111521, 0.11564, 0.116607, 0.115963, 0.112141, 0.136376, 0.144885, 0.148709, 0.114427, 0.11586, 0.133097, 0.081413, 0.067047, 0.043095, 0.089205, 0.112292, 0.072217, 0.052163]"
CN(C)C(C)(O)CC(=O)c1cc2ccccc2s1,"[-0.21681, -0.23628, -0.212896, 0.482569, -0.440331, -0.564899, -0.393521, 0.517102, -0.46117, -0.078773, -0.177912, 0.060732, -0.133203, -0.106287, -0.095288, -0.138497, 0.011392, 0.018294, 0.076029, 0.099334, 0.100902, 0.102414, 0.077458, 0.104682, 0.122538, 0.131025, 0.125837, 0.381494, 0.121064, 0.127609, 0.143016, 0.117729, 0.104187, 0.109086, 0.121374]"
O1C2(O)C(O)CCC(O)C2CCC1C(O)CCCCCC,"[-0.366916, 0.408898, -0.616314, 0.146381, -0.547631, -0.183203, -0.208934, 0.238531, -0.576229, -0.172007, -0.130293, -0.19045, 0.152151, 0.190881, -0.573297, -0.210963, -0.122149, -0.119264, -0.126216, -0.073707, -0.328041, 0.397223, 0.066904, 0.347604, 0.086414, 0.081581, 0.087497, 0.086351, 0.046151, 0.371765, 0.095465, 0.067458, 0.085814, 0.085327, 0.085932, 0.044598, 0.042701, 0.370812, 0.081004, 0.083971, 0.060398, 0.067705, 0.063015, 0.067882, 0.063017, 0.066297, 0.059579, 0.056429, 0.096616, 0.097975, 0.095291]"
COc1cc2c(cc1OC)C1CNC(=O)C1C(c1ccccc1)C2,"[-0.134138, -0.188799, 0.135785, -0.278645, 0.059429, 0.012721, -0.263697, 0.150424, -0.201047, -0.127354, -0.035705, -0.004333, -0.429472, 0.550654, -0.576807, -0.156093, -0.008714, 0.086916, -0.146513, -0.094801, -0.116994, -0.089397, -0.153974, -0.182814, 0.097711, 0.097041, 0.107942, 0.118763, 0.126647, 0.091368, 0.089711, 0.093152, 0.074712, 0.076804, 0.065076, 0.312777, 0.098813, 0.065097, 0.101065, 0.100632, 0.098846, 0.098666, 0.103478, 0.083598, 0.09147]"
Cc1ccc2nc(NC3=NC(=O)CN3)nc(C)c2c1,"[-0.378645, 0.154434, -0.114401, -0.166176, 0.249606, -0.503193, 0.539407, -0.422062, 0.573913, -0.653795, 0.581226, -0.540784, -0.132081, -0.407736, -0.467743, 0.354911, -0.412369, -0.093839, -0.177318, 0.12346, 0.123069, 0.121742, 0.118873, 0.125439, 0.344035, 0.119096, 0.116077, 0.292794, 0.141727, 0.142603, 0.138091, 0.109642]"
O=S(=O)(NC1CCC1)c1ccccc1C#CCO,"[-0.580117, 1.177708, -0.599536, -0.56196, 0.195755, -0.207025, -0.129525, -0.190232, -0.139971, -0.083901, -0.087174, -0.072224, -0.117711, 0.148713, -0.155455, -0.059048, 0.153228, -0.558436, 0.313398, 0.058037, 0.086202, 0.090265, 0.073862, 0.072325, 0.08365, 0.087079, 0.111317, 0.115308, 0.115167, 0.127839, 0.074913, 0.073367, 0.38418]"
O=C(Nn1cnc2ccccc12)c1scnc1C1CC1,"[-0.494525, 0.544383, -0.34889, 0.045573, 0.117578, -0.41803, 0.144907, -0.149739, -0.115053, -0.094423, -0.165639, 0.069084, -0.239687, 0.083874, 0.02174, -0.328003, 0.224262, -0.069449, -0.219633, -0.211969, 0.305186, 0.128862, 0.124251, 0.106594, 0.107038, 0.117661, 0.14649, 0.106098, 0.116941, 0.115239, 0.112645, 0.116635]"
COc1ccccc1C1=NC(CCC(=O)O)C(=O)O1,"[-0.131297, -0.185538, 0.254262, -0.244138, -0.044591, -0.141133, -0.075342, -0.136513, 0.423274, -0.470292, 0.012905, -0.127454, -0.2771, 0.704037, -0.55524, -0.570767, 0.579985, -0.481926, -0.310169, 0.114633, 0.100106, 0.098834, 0.126258, 0.11139, 0.111801, 0.115236, 0.117403, 0.09707, 0.097194, 0.132511, 0.13166, 0.422941]"
Brc1ccc([C@@H]2N(C)C(=O)C(=C)C2)cc1,"[-0.141893, 0.112015, -0.135126, -0.126176, 0.044661, 0.075155, -0.137666, -0.212389, 0.442271, -0.553383, 0.026443, -0.314852, -0.215007, -0.110303, -0.135283, 0.124886, 0.115011, 0.060848, 0.122693, 0.099826, 0.108203, 0.147475, 0.142313, 0.111191, 0.109623, 0.112807, 0.126659]"
Fc1c2c(ccc1)NC(=O)C1=C(C)N(CC)C(=O)NC21,"[-0.146134, 0.27695, -0.195131, 0.242879, -0.23877, -0.03773, -0.275703, -0.427415, 0.54433, -0.573074, -0.311285, 0.302039, -0.407547, -0.192976, 0.035309, -0.361983, 0.631803, -0.586344, -0.483797, 0.193008, 0.127476, 0.111116, 0.141852, 0.3277, 0.128922, 0.150759, 0.147203, 0.078365, 0.08553, 0.111276, 0.118311, 0.117591, 0.317963, 0.047506]"
Cc1ccsc1-c1nsc(NC(=O)N2CCCC2CO)n1,"[-0.361362, 0.152818, -0.184886, -0.175909, 0.067798, -0.137272, 0.382991, -0.439087, 0.124468, 0.345875, -0.422963, 0.609346, -0.559211, -0.220107, -0.014173, -0.134147, -0.172533, 0.087781, 0.052755, -0.551826, -0.499444, 0.12264, 0.11871, 0.122672, 0.131871, 0.152812, 0.328688, 0.070846, 0.07213, 0.08079, 0.090403, 0.085572, 0.094126, 0.062493, 0.07802, 0.055066, 0.382248]"
CSc1ncnc2c1sc1nc(C)c(C)cc21,"[-0.344946, -0.022595, 0.199725, -0.3819, 0.252068, -0.401743, 0.222847, -0.128381, 0.021325, 0.164877, -0.395337, 0.28369, -0.401569, 0.057308, -0.363337, -0.106843, -0.062281, 0.141431, 0.158652, 0.141054, 0.083876, 0.134, 0.130847, 0.129861, 0.123715, 0.120879, 0.121023, 0.121756]"
S(=O)(=O)(N1[C@@H](C(=O)NO)C[C@@H](NOC)C1)c1ccc(OC)cc1,"[1.111982, -0.58086, -0.560488, -0.324621, 0.023739, 0.487184, -0.513145, -0.254522, -0.400385, -0.21165, 0.123133, -0.314227, -0.168073, -0.154095, -0.067417, -0.147723, -0.046989, -0.20324, 0.29161, -0.199613, -0.13725, -0.239567, -0.041428, 0.091231, 0.294408, 0.351646, 0.107021, 0.113859, 0.058581, 0.231119, 0.086248, 0.086293, 0.102202, 0.087479, 0.081591, 0.115168, 0.140229, 0.116003, 0.102717, 0.101864, 0.133159, 0.126825]"
COc1cc2c(c(O)c1Cl)C(=O)OC(C)C2O,"[-0.129765, -0.186642, 0.254438, -0.293159, 0.088519, -0.259354, 0.304462, -0.432871, -0.119791, -0.077953, 0.596226, -0.532553, -0.320129, 0.177814, -0.395378, 0.143354, -0.537726, 0.116924, 0.107916, 0.106662, 0.12879, 0.387124, 0.055433, 0.133907, 0.122812, 0.11535, 0.061271, 0.384319]"
CCCCc1ccc(C(N)=O)c(Br)n1,"[-0.331488, -0.070987, -0.117151, -0.208964, 0.295881, -0.197427, -0.02436, -0.140927, 0.615656, -0.702243, -0.568884, 0.235823, -0.122012, -0.388144, 0.097046, 0.098816, 0.099392, 0.063558, 0.0663, 0.06893, 0.078135, 0.097688, 0.095429, 0.132773, 0.129496, 0.358119, 0.339547]"
O=C1C2C(C3c4c(cccc4)OC3/C(=C/C)C2)CC1,"[-0.486293, 0.497169, -0.131618, -0.017153, -0.08398, -0.036995, 0.218092, -0.215299, -0.088553, -0.139923, -0.122145, -0.278857, 0.130475, -0.00396, -0.102578, -0.314653, -0.168889, -0.145863, -0.269594, 0.102512, 0.06967, 0.080591, 0.130275, 0.105683, 0.101695, 0.107379, 0.052004, 0.092478, 0.109928, 0.11127, 0.108328, 0.092566, 0.093346, 0.082871, 0.082462, 0.118384, 0.119176]"
COC(=O)C=c1sc(=C(C#N)C(N)=O)n(-c2ccccc2)c1=O,"[-0.120648, -0.249807, 0.605848, -0.515927, -0.228929, -0.050033, 0.086093, 0.180832, -0.240864, 0.291566, -0.448711, 0.597363, -0.673388, -0.530659, -0.183543, 0.17571, -0.150956, -0.074019, -0.083296, -0.072154, -0.146634, 0.505216, -0.45244, 0.11192, 0.107095, 0.104862, 0.152638, 0.36128, 0.350885, 0.129522, 0.111952, 0.110344, 0.111247, 0.127637]"
Nc1cc(-c2csc(C#CC(=O)O)n2)ccc1O,"[-0.662844, 0.191207, -0.249322, 0.021262, 0.199613, -0.245379, 0.117423, 0.183325, -0.011626, -0.225806, 0.714153, -0.509485, -0.536172, -0.34466, -0.140166, -0.238939, 0.213051, -0.493065, 0.331376, 0.324267, 0.12115, 0.172717, 0.422463, 0.110053, 0.130785, 0.404621]"
NCC1CCC(c2ccncc2)n2nc(CCN3CCOCC3)nc21,"[-0.703549, 0.047899, -0.071813, -0.149382, -0.179671, 0.061818, 0.096499, -0.186485, 0.105952, -0.386264, 0.100726, -0.190192, 0.069338, -0.417022, 0.347377, -0.222601, -0.019487, -0.227458, -0.074639, 0.044982, -0.326496, 0.047154, -0.071775, -0.549268, 0.26307, 0.28673, 0.291698, 0.046464, 0.069213, 0.093297, 0.082453, 0.102396, 0.108446, 0.096167, 0.092215, 0.122633, 0.091537, 0.090995, 0.131418, 0.113082, 0.113343, 0.047494, 0.079099, 0.086514, 0.067392, 0.049077, 0.066631, 0.076154, 0.050134, 0.073087, 0.063615]"
O1C2(C)C1CCC(CO)C1C(C(C)(C)C1)CC2O,"[-0.367742, 0.205033, -0.411807, 0.080942, -0.15842, -0.143601, -0.053479, 0.090619, -0.559804, -0.01882, -0.056577, 0.214329, -0.383649, -0.383683, -0.239769, -0.196554, 0.177764, -0.555053, 0.119224, 0.118638, 0.130784, 0.07107, 0.084647, 0.077886, 0.062008, 0.068713, 0.062879, 0.065459, 0.039385, 0.358239, 0.056976, 0.056016, 0.10376, 0.108774, 0.108748, 0.105364, 0.104465, 0.104056, 0.083287, 0.084049, 0.09171, 0.082567, 0.038078, 0.373491]"
Cc1oncc1C(=O)N1CCC2C(CC(CN3CCCC3)N2C)C1,"[-0.411642, 0.287405, -0.078502, -0.228887, 0.020985, -0.227771, 0.49685, -0.554503, -0.175976, -0.007099, -0.209015, 0.100998, -0.025642, -0.207206, 0.105688, -0.094872, -0.206334, -0.030108, -0.143403, -0.144191, -0.026976, -0.221595, -0.227891, -0.06107, 0.145856, 0.150133, 0.152242, 0.148762, 0.0714, 0.070844, 0.096424, 0.080181, 0.045974, 0.062528, 0.081782, 0.07875, 0.045545, 0.051255, 0.063399, 0.048661, 0.069008, 0.067471, 0.070196, 0.067529, 0.071036, 0.05284, 0.068536, 0.075881, 0.094472, 0.097091, 0.064833, 0.078128]"
CC(C#N)Cc1ccc2cccc(N3CCOCC3)c2n1,"[-0.361978, 0.064739, 0.294997, -0.474784, -0.231854, 0.252418, -0.195849, -0.078321, 0.03821, -0.189364, -0.076127, -0.222725, 0.115692, -0.141401, -0.060858, 0.03927, -0.298089, 0.04714, -0.073921, 0.12237, -0.364178, 0.121078, 0.122597, 0.124501, 0.099616, 0.10485, 0.114015, 0.120871, 0.118477, 0.107771, 0.107387, 0.111861, 0.058835, 0.075729, 0.045067, 0.078934, 0.057279, 0.054438, 0.075559, 0.095747]"
Cc1nnc(SCc2c(C#N)c(C)nn2-c2ccccc2)s1,"[-0.392295, 0.232035, -0.239978, -0.22838, 0.084757, 0.003948, -0.194965, 0.122338, -0.186416, 0.314842, -0.464214, 0.247727, -0.392917, -0.347411, 0.093494, 0.136172, -0.155277, -0.076234, -0.08573, -0.057182, -0.156217, 0.015376, 0.150775, 0.146208, 0.143067, 0.139671, 0.150978, 0.139501, 0.138853, 0.141868, 0.125698, 0.107926, 0.105291, 0.107765, 0.128928]"
O=S(=O)(O)c1ccccc1I,"[-0.599171, 1.27052, -0.569438, -0.618502, -0.14599, -0.063341, -0.084859, -0.039833, -0.11633, 0.071488, -0.059719, 0.454921, 0.13281, 0.120604, 0.119791, 0.127048]"
COc1cccc(NC(=O)N2CCOC(C)(C)C2C)c1,"[-0.12668, -0.220926, 0.281357, -0.279817, -0.047205, -0.249315, 0.285312, -0.448307, 0.620762, -0.571365, -0.260811, -0.069522, 0.037643, -0.322998, 0.32803, -0.418285, -0.42731, 0.080409, -0.376195, -0.345126, 0.106985, 0.094843, 0.09453, 0.117, 0.107165, 0.130605, 0.29591, 0.091678, 0.083443, 0.055181, 0.070076, 0.120036, 0.119586, 0.12626, 0.108927, 0.12683, 0.125607, 0.075766, 0.117522, 0.106242, 0.116988, 0.139169]"
NCC(Nc1cccc(Cl)c1Cl)c1cccnc1,"[-0.669271, 0.019779, 0.098355, -0.397002, 0.203077, -0.202512, -0.055822, -0.198107, 0.108028, -0.116253, -0.024377, -0.089918, -0.0018, -0.079173, -0.142429, 0.083186, -0.344459, 0.040006, 0.286227, 0.277379, 0.081052, 0.056141, 0.055672, 0.257393, 0.109481, 0.112451, 0.129668, 0.109873, 0.119339, 0.083578, 0.090436]"
FC(F)(F)c1c(C(=O)c2ccccc2)nn(-c2ccccc2)c(=O)c1,"[-0.234072, 0.773406, -0.249912, -0.238357, -0.102074, 0.06018, 0.366616, -0.426569, -0.030961, -0.091308, -0.09773, -0.074499, -0.095651, -0.095994, -0.170805, 0.043874, 0.139984, -0.153983, -0.081327, -0.094128, -0.081042, -0.160568, 0.474383, -0.511948, -0.183999, 0.116461, 0.111251, 0.109637, 0.11089, 0.10548, 0.134132, 0.112166, 0.10856, 0.112888, 0.126029, 0.168993]"
O=C1c2c(O)cc(OC)c(O)c2-c2nccc(C)c21,"[-0.481998, 0.437979, -0.267087, 0.3593, -0.468694, -0.346578, 0.184145, -0.192766, -0.124682, 0.192752, -0.450202, -0.094101, 0.238218, -0.365677, 0.104841, -0.228632, 0.222012, -0.38198, -0.193223, 0.393398, 0.148434, 0.105764, 0.115692, 0.107032, 0.389616, 0.086868, 0.125292, 0.12767, 0.12987, 0.126737]"
O=C(CCOCC1CCCO1)Oc1cccc(Cl)c1Cl,"[-0.504001, 0.637819, -0.321455, 0.079828, -0.281729, -0.020637, 0.186465, -0.186545, -0.153537, 0.073544, -0.337757, -0.302026, 0.223148, -0.190423, -0.058774, -0.158966, 0.111066, -0.099727, -0.020003, -0.054167, 0.141244, 0.145694, 0.056448, 0.056467, 0.06195, 0.060337, 0.041765, 0.081803, 0.087758, 0.074983, 0.08008, 0.052268, 0.040271, 0.14451, 0.118618, 0.133681]"
[O-][N+](=Cc1cc(OC)c(OCc2ccccc2)cc1)C,"[-0.556665, 0.408927, -0.145434, 0.073599, -0.277373, 0.163077, -0.187087, -0.132951, 0.157469, -0.214157, 0.026985, 0.071387, -0.158253, -0.095023, -0.10841, -0.09389, -0.143659, -0.222597, -0.147609, -0.286002, 0.123083, 0.123354, 0.097609, 0.099309, 0.110522, 0.076665, 0.077325, 0.109429, 0.103759, 0.100886, 0.104472, 0.111045, 0.118948, 0.109462, 0.129537, 0.129322, 0.142939]"
COC(=O)C1OC(c2ccccc2)OC1c1ccccc1,"[-0.122679, -0.254648, 0.555261, -0.505784, 0.007269, -0.309714, 0.335707, -0.011108, -0.1225, -0.093548, -0.102433, -0.092569, -0.125686, -0.328235, 0.138101, 0.030611, -0.147237, -0.090033, -0.108271, -0.088911, -0.12664, 0.1044, 0.106698, 0.111638, 0.090073, 0.043983, 0.11079, 0.105455, 0.104135, 0.10407, 0.110506, 0.064005, 0.106369, 0.104046, 0.104593, 0.103246, 0.089038]"
O=C(O)CSC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,"[-0.55382, 0.711129, -0.539699, -0.289774, -0.035898, 0.192861, -0.494688, -0.038944, -0.062702, -0.002505, -0.189072, -0.047038, -0.043979, 0.18282, -0.274792, -0.003586, -0.289387, 0.496531, -0.599075, -0.118338, -0.057852, 0.426868, 0.14959, 0.14409, 0.094131, 0.102011, 0.083266, 0.099419, 0.10129, 0.100865, 0.094294, 0.085284, 0.1281, 0.115726, 0.140774, 0.094108, 0.097993]"
COc1ccccc1CCN1CCCC(N)C1C,"[-0.133354, -0.193065, 0.203491, -0.246782, -0.083267, -0.143788, -0.139868, 0.003431, -0.179738, -0.029535, -0.227121, -0.016373, -0.1388, -0.187227, 0.166329, -0.716479, 0.112299, -0.382348, 0.095183, 0.095094, 0.107512, 0.116436, 0.101331, 0.101784, 0.106348, 0.084416, 0.082606, 0.041349, 0.068261, 0.037242, 0.054386, 0.075824, 0.064735, 0.072704, 0.069008, 0.035634, 0.276951, 0.281506, 0.042698, 0.105291, 0.110979, 0.104917]"
O=C1C(N)=C(c2ccc(O)cc2)OC2C1=CC=C(C)C2,"[-0.504904, 0.350307, -0.011683, -0.626841, 0.156582, -0.013272, -0.081985, -0.261575, 0.337169, -0.508481, -0.223037, -0.080468, -0.254201, 0.193457, -0.130409, -0.053334, -0.214817, 0.192839, -0.387925, -0.230258, 0.29949, 0.298692, 0.110903, 0.131, 0.410205, 0.134187, 0.107409, 0.050385, 0.114392, 0.111839, 0.123473, 0.11878, 0.124384, 0.107861, 0.109836]"
Cc1nc2c(C#N)c(C)nn2c(Cl)c1C1CCCC1,"[-0.404251, 0.325222, -0.413608, 0.274726, -0.226409, 0.321969, -0.471955, 0.278473, -0.391625, -0.365156, 0.083109, 0.174479, 0.012277, -0.132578, 0.032149, -0.154249, -0.119886, -0.119122, -0.152227, 0.137987, 0.138989, 0.138573, 0.143414, 0.144405, 0.144611, 0.06464, 0.065829, 0.076905, 0.066434, 0.059892, 0.058201, 0.067104, 0.065306, 0.076372]"
CCn1cc(S(O)=Nc2ccc([S@](C)=O)c(F)c2)cn1,"[-0.355953, 0.000124, 0.183395, -0.055589, -0.186673, 0.698482, -0.592209, -0.597347, 0.313546, -0.247516, -0.049848, -0.222667, 0.595362, -0.461482, -0.623148, 0.291018, -0.161802, -0.327882, -0.00721, -0.311237, 0.120507, 0.124741, 0.115224, 0.086947, 0.100521, 0.142772, 0.429663, 0.116608, 0.120047, 0.160037, 0.153919, 0.159667, 0.15083, 0.137151]"
S=C1N(c2ccccc2)C(=O)C(c2ccccc2)N1,"[-0.487271, 0.376083, -0.218209, 0.188773, -0.163693, -0.083459, -0.095924, -0.083744, -0.159339, 0.497112, -0.47079, 0.018249, 0.053473, -0.136937, -0.082731, -0.093956, -0.086438, -0.143139, -0.386203, 0.130901, 0.110128, 0.107471, 0.111864, 0.122533, 0.107447, 0.107285, 0.106896, 0.105451, 0.106991, 0.11227, 0.328907]"
CC1CCCc2sc(C(N)C3CCCC3)nc21,"[-0.350926, 0.034891, -0.157466, -0.11983, -0.140819, -0.054982, -0.042192, 0.150981, 0.130771, -0.700079, -0.009548, -0.156697, -0.114936, -0.108226, -0.160473, -0.372617, 0.117369, 0.105093, 0.104326, 0.101832, 0.059246, 0.07587, 0.074403, 0.073517, 0.07383, 0.088719, 0.084026, 0.07443, 0.293544, 0.286452, 0.051744, 0.070534, 0.06705, 0.062866, 0.059375, 0.056529, 0.059844, 0.06779, 0.06376]"
Clc1cc(C2NC(=O)NC2=O)c([S+](O)C)cc1,"[-0.073809, 0.187097, -0.186661, 0.073251, 0.00792, -0.463259, 0.696064, -0.531843, -0.464312, 0.544787, -0.454113, -0.125218, 0.695041, -0.568219, -0.435493, -0.049409, -0.136171, 0.138529, 0.124324, 0.349229, 0.389921, 0.444098, 0.186616, 0.190376, 0.183559, 0.131354, 0.146343]"
NS(=O)(=O)c1cc(OC2CC2)cnc1Br,"[-0.80984, 1.245287, -0.580456, -0.579072, -0.166587, -0.132732, 0.226449, -0.232233, 0.156674, -0.260399, -0.271887, -0.009094, -0.299627, 0.225415, -0.103152, 0.362945, 0.365749, 0.161274, 0.072719, 0.135283, 0.122451, 0.131013, 0.127996, 0.111823]"
COC(C)C(=O)Nc1nc2ccccc2n1C1CCCCC1,"[-0.132255, -0.273706, 0.117009, -0.396946, 0.501399, -0.494587, -0.471303, 0.445985, -0.536583, 0.158077, -0.162775, -0.117815, -0.109914, -0.180108, 0.093082, -0.156678, 0.143951, -0.182899, -0.117187, -0.128381, -0.110298, -0.18644, 0.085424, 0.107819, 0.09103, 0.081953, 0.121126, 0.130725, 0.126498, 0.321325, 0.120294, 0.101525, 0.104184, 0.1124, 0.061646, 0.078969, 0.080927, 0.069645, 0.070953, 0.066965, 0.066276, 0.067031, 0.067172, 0.074017, 0.090469]"
CCOC(=O)C(O)c1c(F)cccc1C(F)(F)F,"[-0.368488, 0.130359, -0.286538, 0.542142, -0.516741, 0.085191, -0.53268, -0.052223, 0.27948, -0.137705, -0.205867, -0.046076, -0.114857, -0.139672, 0.761945, -0.244075, -0.251141, -0.248349, 0.119696, 0.117293, 0.116922, 0.074379, 0.067744, 0.07821, 0.383583, 0.149521, 0.119334, 0.118615]"
O=C1O[C@H]([C@@H](O)COC(=O)CCCCC)C(O)=C1O,"[-0.512183, 0.510902, -0.292787, 0.037124, 0.177418, -0.554767, 0.022137, -0.310738, 0.631914, -0.528747, -0.286077, -0.104197, -0.125796, -0.074304, -0.329461, 0.149562, -0.418175, -0.033696, -0.442096, 0.103995, 0.054178, 0.370264, 0.108545, 0.088097, 0.124234, 0.114401, 0.073321, 0.074382, 0.067989, 0.064642, 0.063546, 0.058181, 0.096593, 0.097981, 0.097543, 0.412606, 0.413471]"
O=c1oc2cc(Br)ccc2n2cnnc12,"[-0.459267, 0.537203, -0.229988, 0.221291, -0.225655, 0.132271, -0.103798, -0.134676, -0.120999, 0.060377, 0.000905, 0.096148, -0.226235, -0.207786, 0.077792, 0.163989, 0.135321, 0.136477, 0.146628]"
O(c1c(O)ccc2c1[C@](O)(c1c(OC)cc(OC)cc1)[C@@H]2OC)C,"[-0.180275, 0.137225, 0.201054, -0.494028, -0.245704, -0.128963, -0.031202, -0.150543, 0.285698, -0.566463, -0.142672, 0.259309, -0.183141, -0.130369, -0.372302, 0.290859, -0.213424, -0.129485, -0.289293, -0.069603, 0.08525, -0.242271, -0.128029, -0.124747, 0.404501, 0.122912, 0.105688, 0.375149, 0.107932, 0.094671, 0.096846, 0.136639, 0.094867, 0.095404, 0.106416, 0.118023, 0.101657, 0.06104, 0.078046, 0.097715, 0.080999, 0.096997, 0.091093, 0.096522]"
Cc1nnc(NC(=O)c2cccnc2N(C)C)s1,"[-0.389068, 0.214013, -0.250486, -0.310167, 0.304463, -0.399458, 0.547655, -0.50583, -0.181661, -0.025789, -0.16734, 0.118282, -0.381512, 0.314936, -0.142655, -0.219257, -0.220806, -0.010146, 0.139754, 0.140798, 0.147053, 0.302515, 0.126002, 0.126262, 0.093256, 0.108836, 0.109475, 0.101566, 0.089631, 0.110381, 0.109299]"
S=C(N1CCN(c2ccccc2)CC1)c1sccc1,"[-0.501372, 0.231235, -0.022504, -0.061872, -0.048384, -0.17465, 0.179299, -0.215911, -0.077054, -0.143425, -0.079054, -0.209779, -0.052931, -0.049452, -0.043282, 0.092437, -0.200106, -0.112201, -0.157442, 0.097221, 0.086266, 0.070805, 0.096177, 0.107254, 0.101583, 0.101097, 0.102738, 0.113741, 0.096776, 0.067371, 0.095137, 0.090727, 0.155013, 0.128281, 0.136262]"
CCOCc1cn(CC(=O)c2cccs2)c(C)nc1=N,"[-0.376713, 0.114482, -0.299962, 0.054217, -0.093273, -0.021458, -0.082639, -0.152932, 0.423411, -0.444679, -0.137919, -0.104774, -0.114605, -0.149644, 0.133965, 0.432195, -0.43518, -0.527414, 0.446686, -0.751703, 0.113687, 0.10984, 0.111414, 0.055647, 0.046062, 0.062312, 0.063025, 0.117878, 0.132617, 0.113122, 0.134644, 0.129351, 0.160177, 0.153696, 0.144656, 0.140385, 0.299426]"
CN1Cc2cc3c(c(I)c2C(O)C1)OCO3,"[-0.223707, -0.16819, -0.059181, 0.058091, -0.253969, 0.177023, 0.112459, -0.074835, -0.053144, -0.076005, 0.214231, -0.565239, -0.094985, -0.2472, 0.234375, -0.246319, 0.075657, 0.098322, 0.100786, 0.053401, 0.08424, 0.141226, 0.052408, 0.37215, 0.08806, 0.051028, 0.074281, 0.075035]"
O=C(O)c1c(Cl)ncn1-c1cccc2ccccc12,"[-0.505299, 0.640979, -0.528123, -0.153192, 0.18954, -0.061549, -0.417528, 0.144673, -0.01828, 0.110162, -0.155039, -0.079086, -0.134935, 0.076821, -0.135067, -0.091479, -0.080069, -0.134756, 0.006557, 0.398617, 0.133129, 0.131977, 0.113473, 0.116478, 0.110832, 0.106948, 0.10997, 0.104244]"
CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)C1c1ccccc1OC,"[-0.361612, 0.120029, -0.26412, 0.604678, -0.541025, -0.242708, 0.383886, -0.426524, -0.42664, 0.240131, -0.177233, 0.459902, -0.494276, -0.255681, -0.102663, -0.198242, -0.006235, -0.034089, -0.118202, -0.134014, -0.078187, -0.242533, 0.211032, -0.192554, -0.132908, 0.116685, 0.120104, 0.112086, 0.068065, 0.066788, 0.122445, 0.135339, 0.147986, 0.145259, 0.10371, 0.10976, 0.072791, 0.079138, 0.099596, 0.10151, 0.079041, 0.098536, 0.100763, 0.105477, 0.119435, 0.11039, 0.096017, 0.098869]"
Cn1cnc2c(C#N)c(N3CCNCC3)n(Cc3ccccc3)c2c1=O,"[-0.218949, -0.073233, 0.192017, -0.409746, 0.174118, -0.20425, 0.322988, -0.465157, 0.214819, -0.213805, -0.041467, -0.009602, -0.430335, -0.012569, -0.048009, 0.000752, -0.063746, 0.072032, -0.131807, -0.095879, -0.102067, -0.100129, -0.141982, -0.110756, 0.445396, -0.531621, 0.125625, 0.122306, 0.121527, 0.102105, 0.057664, 0.073437, 0.082706, 0.069031, 0.232316, 0.057501, 0.067167, 0.082334, 0.065765, 0.098255, 0.105001, 0.115147, 0.102868, 0.103508, 0.105344, 0.093381]"
O=S1(=O)Cc2cnoc2-c2cc(Cl)ccc21,"[-0.591652, 1.099672, -0.587882, -0.301615, -0.021225, -0.013874, -0.202023, -0.047306, 0.117207, 0.053203, -0.16895, 0.176557, -0.109506, -0.146882, -0.046787, -0.12958, 0.177617, 0.162887, 0.154973, 0.145097, 0.144533, 0.135537]"
CC(C)(C)OC(=O)N1CCC(C2=CC3N=CN=C3C(Cl)=N2)CC1,"[-0.4357, 0.453414, -0.423868, -0.433944, -0.358304, 0.673705, -0.599643, -0.25243, -0.010722, -0.177916, -0.025112, 0.189074, -0.210727, 0.092778, -0.380936, 0.242243, -0.363929, 0.166022, 0.261804, -0.085778, -0.3525, -0.173921, -0.009485, 0.120471, 0.123731, 0.127067, 0.120434, 0.121033, 0.121977, 0.127157, 0.123239, 0.122161, 0.064357, 0.088085, 0.084476, 0.088798, 0.075137, 0.132949, 0.136949, 0.117798, 0.084722, 0.090639, 0.061706, 0.082988]"
O=C1NCC(=O)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O,"[-0.545222, 0.462512, -0.372464, -0.109673, 0.581003, -0.561319, -0.47443, 0.23902, -0.335998, 0.078875, 0.058504, -0.529815, 0.110949, -0.555871, 0.122762, -0.558565, 0.110544, -0.545443, 0.331655, 0.105958, 0.12847, 0.32619, 0.058689, 0.062589, 0.074439, 0.369196, 0.05388, 0.389064, 0.064302, 0.385023, 0.092455, 0.382718]"
S(=O)(=O)(c1c2c(nc3c1cc(OC)cc3)ccc(OC)c2)C=C,"[1.082582, -0.577008, -0.566882, -0.183321, 0.062959, 0.195819, -0.373958, 0.199391, 0.068366, -0.298439, 0.27991, -0.196476, -0.13822, -0.201096, -0.123265, -0.119313, -0.203987, 0.286382, -0.196847, -0.137277, -0.298665, -0.246891, -0.182796, 0.142508, 0.098515, 0.100083, 0.114095, 0.126539, 0.123273, 0.12464, 0.127334, 0.099535, 0.113396, 0.100651, 0.126741, 0.163027, 0.154045, 0.154648]"
CCC(=O)C(C)n1nnc(-c2ccc(Br)cc2)n1,"[-0.312905, -0.201551, 0.463371, -0.454239, 0.007914, -0.381405, 0.23933, -0.113735, -0.279556, 0.25021, 0.020311, -0.085191, -0.135662, 0.120529, -0.135089, -0.136441, -0.090059, -0.346038, 0.114611, 0.118303, 0.103695, 0.110695, 0.109027, 0.114962, 0.132642, 0.137224, 0.131089, 0.119994, 0.12989, 0.129285, 0.118788]"
Cc1nc(NC(=O)[C@]23CC[C@H](CC2=O)C3(C)C)sc1C,"[-0.374261, 0.204084, -0.435041, 0.333275, -0.430547, 0.565256, -0.502685, -0.169644, -0.149252, -0.16197, -0.02723, -0.306085, 0.488135, -0.45894, 0.189283, -0.39296, -0.386822, -0.072652, -0.017601, -0.337811, 0.118694, 0.119836, 0.134092, 0.298424, 0.10382, 0.092424, 0.082624, 0.081285, 0.078979, 0.129804, 0.131727, 0.123859, 0.109918, 0.121383, 0.114336, 0.113041, 0.120328, 0.120984, 0.128036, 0.119877]"
ClCC(=O)Oc1c(CCNC(=O)CC)c2c(cc1)ccc(OC)c2,"[-0.09734, -0.201827, 0.620717, -0.493505, -0.288117, 0.203858, -0.033584, -0.187227, 0.014575, -0.436079, 0.576966, -0.585393, -0.209506, -0.306523, 0.062214, 0.035685, -0.119249, -0.207638, -0.104293, -0.229157, 0.273457, -0.20835, -0.133676, -0.283868, 0.152194, 0.154195, 0.096947, 0.080031, 0.068527, 0.072223, 0.284453, 0.094135, 0.112379, 0.105475, 0.101762, 0.106232, 0.113008, 0.136244, 0.114309, 0.123855, 0.096926, 0.108351, 0.097694, 0.118921]"
Oc1cccc(I)c1OCC1CC1,"[-0.479878, 0.225384, -0.245933, -0.073616, -0.154525, -0.030075, -0.083686, 0.109452, -0.234874, 0.06106, -0.034169, -0.233674, -0.24254, 0.411396, 0.130388, 0.110231, 0.115526, 0.067858, 0.063156, 0.080346, 0.108839, 0.108642, 0.110006, 0.110685]"
Cc1ccc(S(=O)(=O)N2CC(C)N(S(C)(=O)=O)C2)cc1,"[-0.381768, 0.187301, -0.15239, -0.068319, -0.127916, 1.11115, -0.570975, -0.572955, -0.317195, -0.05835, 0.177048, -0.391258, -0.376537, 1.2256, -0.530023, -0.602918, -0.597574, 0.099665, -0.071361, -0.156124, 0.127084, 0.121954, 0.125538, 0.122014, 0.118564, 0.084449, 0.107988, 0.053399, 0.111615, 0.115465, 0.118687, 0.192281, 0.185389, 0.188656, 0.069182, 0.092391, 0.121346, 0.118896]"
S(=O)(=O)(NN(c1ccccc1)C)c1ccc([N+]([O-])=O)cc1,"[1.138728, -0.57114, -0.532003, -0.478192, -0.057657, 0.1424, -0.161805, -0.079894, -0.105358, -0.082464, -0.167028, -0.247554, -0.082762, -0.065625, -0.099925, 0.07264, 0.579619, -0.381497, -0.381335, -0.105554, -0.065611, 0.296857, 0.119355, 0.107823, 0.106896, 0.108568, 0.118905, 0.115359, 0.094445, 0.110341, 0.13686, 0.140015, 0.141713, 0.13488]"
c1ccc(-c2nonc2SC2CCNCC2)cc1,"[-0.086478, -0.088659, -0.120928, 0.046343, 0.105614, -0.215981, 0.067989, -0.227111, 0.076907, -0.086839, 0.059567, -0.189668, 0.033006, -0.449345, 0.011612, -0.189792, -0.125012, -0.087637, 0.105614, 0.110721, 0.117402, 0.076814, 0.095509, 0.084936, 0.054416, 0.047683, 0.238795, 0.073098, 0.056619, 0.090082, 0.092383, 0.111157, 0.111185]"
CC(N(C)S(=O)(=O)N1CCCNCC1)C(C)(C)C,"[-0.388604, 0.122367, -0.285684, -0.205551, 1.157747, -0.566164, -0.566097, -0.317907, 0.002364, -0.168615, 0.023978, -0.439965, -0.004801, -0.029864, 0.220223, -0.385686, -0.390719, -0.383123, 0.121381, 0.111435, 0.104154, 0.057187, 0.091133, 0.118381, 0.113921, 0.086088, 0.067182, 0.088917, 0.075453, 0.047542, 0.036142, 0.2503, 0.053217, 0.075715, 0.076341, 0.060484, 0.105589, 0.108821, 0.11298, 0.110213, 0.103171, 0.107876, 0.107508, 0.110553, 0.104415]"
CN(c1ccccc1)c1nc(-n2ccnc2)nc(-n2ccnc2)n1,"[-0.217211, -0.096253, 0.164664, -0.175462, -0.08307, -0.109747, -0.081826, -0.163807, 0.521947, -0.546807, 0.536978, -0.054606, -0.094135, -0.030696, -0.382566, 0.12856, -0.567681, 0.535305, -0.054801, -0.100393, -0.029197, -0.382665, 0.12966, -0.550012, 0.116567, 0.110464, 0.123502, 0.125274, 0.106005, 0.108272, 0.109221, 0.126431, 0.134968, 0.127038, 0.125026, 0.139585, 0.126375, 0.125092]"
COCCNC(=O)c1c(-c2ccccc2)nc2n1CCS2(=O)=O,"[-0.136816, -0.249287, 0.030656, -0.00234, -0.392934, 0.513862, -0.562908, -0.087523, 0.132028, 0.043621, -0.129507, -0.082673, -0.088204, -0.088701, -0.126434, -0.392076, 0.073703, 0.012352, 0.00314, -0.32251, 1.078218, -0.559256, -0.558362, 0.099257, 0.071354, 0.080786, 0.057842, 0.060903, 0.080997, 0.09331, 0.265756, 0.112397, 0.105319, 0.10558, 0.109251, 0.117876, 0.107915, 0.108115, 0.157606, 0.157686]"
COC(=O)C1CC(c2ccccc2)(c2ccccc2)CC1=O,"[-0.125368, -0.257909, 0.614558, -0.530961, -0.247398, -0.194565, 0.08884, 0.054651, -0.151485, -0.089726, -0.111803, -0.091581, -0.140388, 0.057698, -0.150382, -0.090889, -0.10642, -0.088652, -0.139651, -0.318125, 0.529107, -0.46676, 0.107221, 0.112174, 0.103835, 0.128195, 0.101604, 0.097497, 0.106416, 0.103228, 0.104419, 0.104543, 0.10735, 0.105405, 0.101623, 0.101679, 0.1034, 0.100971, 0.138209, 0.129439]"
S1c2c(cccc2)C(=O)C1=NN(c1ccc(OC)cc1)C(=O)C,"[-0.016376, 0.053705, -0.096898, -0.058342, -0.117372, -0.050549, -0.141909, 0.394359, -0.425835, 0.055177, -0.181732, -0.072349, 0.106765, -0.127714, -0.228536, 0.264109, -0.21424, -0.131954, -0.203425, -0.142406, 0.563526, -0.510719, -0.474626, 0.119511, 0.112132, 0.112783, 0.12725, 0.132105, 0.12646, 0.095907, 0.110766, 0.097916, 0.132887, 0.124597, 0.155158, 0.15694, 0.152931]"
COCCOc1ccc(I)c2c(N)noc12,"[-0.1348, -0.263373, 0.03481, 0.022649, -0.219978, 0.181566, -0.205158, -0.118236, 0.030818, -0.075442, -0.141104, 0.365873, -0.640259, -0.346492, -0.062143, 0.116675, 0.083831, 0.103253, 0.075833, 0.06467, 0.074314, 0.069247, 0.078388, 0.130503, 0.122293, 0.312253, 0.34001]"
S=C(NC(=O)C1CC1)Nc1n(CCOC)c(=O)[nH]c(=O)c1,"[-0.451549, 0.442812, -0.436836, 0.606911, -0.523878, -0.156063, -0.194497, -0.211699, -0.414859, 0.382553, -0.218537, -0.054307, 0.040923, -0.258691, -0.142415, 0.651977, -0.572275, -0.48536, 0.611746, -0.554758, -0.433869, 0.324164, 0.119342, 0.121153, 0.120548, 0.118007, 0.122385, 0.324116, 0.109473, 0.093369, 0.056638, 0.06485, 0.090365, 0.098858, 0.082459, 0.347768, 0.179173]"
O=P(O)(O)C[C@H]1[C@H](CP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,"[-0.838646, 1.396394, -0.698775, -0.696945, -0.468816, -0.020847, -0.016235, -0.473653, 1.403124, -0.831565, -0.685216, -0.687607, 0.158257, -0.59905, 0.110433, -0.562613, 0.138828, -0.570627, 0.15278, -0.58143, 0.462176, 0.463872, 0.151197, 0.161053, 0.080365, 0.076121, 0.151374, 0.163706, 0.461019, 0.471581, 0.049684, 0.369977, 0.048793, 0.383082, 0.075293, 0.381525, 0.049496, 0.371895]"
COc1cc(Cl)c(C(C)(CN)CO)cc1Cl,"[-0.129094, -0.238476, 0.204184, -0.257668, 0.11698, -0.102014, 0.008011, 0.112105, -0.388117, 0.011215, -0.666306, 0.068247, -0.514422, -0.17267, 0.04664, -0.109655, 0.090424, 0.111498, 0.093312, 0.147408, 0.103014, 0.103677, 0.114015, 0.032722, 0.062563, 0.28318, 0.276113, 0.039609, 0.062376, 0.369122, 0.122009]"
O=C(O)c1c(F)c(Br)nc2cc(F)ccc12,"[-0.491736, 0.671308, -0.532478, -0.184473, 0.194405, -0.116944, 0.161092, -0.072344, -0.334177, 0.231591, -0.29938, 0.320146, -0.153425, -0.198323, -0.092242, 0.027025, 0.428124, 0.167953, 0.151688, 0.122191]"
O1[C@H]2[C@H](C(CO)=CC1)C[C@@H]1[C@]3(C)[C@H](C(C)(C)CCC3)[C@@H](O)C[C@H]21,"[-0.327369, 0.161101, -0.077875, 0.028617, 0.089247, -0.553528, -0.231727, 0.086289, -0.191784, -0.051813, 0.141453, -0.374257, -0.147638, 0.214295, -0.378398, -0.397078, -0.180377, -0.11199, -0.178711, 0.242801, -0.576575, -0.23397, -0.053532, 0.032447, 0.080533, 0.056934, 0.053992, 0.380444, 0.112765, 0.069428, 0.052011, 0.078556, 0.080123, 0.049597, 0.113918, 0.10988, 0.104776, 0.058775, 0.104855, 0.102144, 0.102204, 0.10247, 0.099894, 0.110627, 0.066082, 0.071784, 0.061979, 0.064169, 0.063475, 0.073414, 0.042698, 0.372546, 0.09022, 0.07433, 0.065748]"
CC(C)c1cc2nnc3c(n2n1)CCC3CC(=O)O,"[-0.355177, 0.070678, -0.356495, 0.211728, -0.355785, 0.224801, -0.22706, -0.175285, 0.052589, 0.136844, 0.126346, -0.366115, -0.178611, -0.147188, 0.011923, -0.342667, 0.696039, -0.523884, -0.568344, 0.109111, 0.108822, 0.110213, 0.068618, 0.108567, 0.110197, 0.110459, 0.167896, 0.110676, 0.112331, 0.090364, 0.092794, 0.081062, 0.127577, 0.134176, 0.4228]"
O=C(O)C[C@]1(C(=O)O)C[C@@H]2C[C@@H](n3cnc4c(=O)[nH]cnc34)C[C@@H]2O1,"[-0.523564, 0.697788, -0.549436, -0.397502, 0.201975, 0.608384, -0.53541, -0.530702, -0.244625, -0.002498, -0.220248, 0.15076, -0.084238, 0.117986, -0.378216, -0.072792, 0.515661, -0.559062, -0.375084, 0.267815, -0.456895, 0.244576, -0.259489, 0.199363, -0.330515, 0.420301, 0.143183, 0.144781, 0.435823, 0.110622, 0.110116, 0.070873, 0.100942, 0.093223, 0.068099, 0.118479, 0.341161, 0.100583, 0.103819, 0.11195, 0.042011]"
O=C1C(=C)[C@H]2[C@@H](O)[C@@]13[C@H](O)C[C@H]1[C@](C)([C@@H]3[C@@H](O)C2)CCC[C@@]1(C=O)C,"[-0.44913, 0.382491, -0.011373, -0.265185, -0.061453, 0.196619, -0.577841, -0.129706, 0.218632, -0.528375, -0.218241, -0.051498, 0.14482, -0.392177, -0.124756, 0.231232, -0.571467, -0.235557, -0.182716, -0.117926, -0.181332, 0.079304, 0.321954, -0.409843, -0.380543, 0.143565, 0.14964, 0.094775, 0.037052, 0.356969, 0.0406, 0.382549, 0.097692, 0.100053, 0.057499, 0.113841, 0.114193, 0.109602, 0.073593, 0.050801, 0.354, 0.097925, 0.092373, 0.079061, 0.081583, 0.078492, 0.065923, 0.085067, 0.076433, 0.040358, 0.110077, 0.11332, 0.117031]"
Oc1ccc(C(C#CC)Cc2ccc(O)cc2)cc1,"[-0.514734, 0.320979, -0.25764, -0.122478, 0.04008, 0.057269, -0.176357, -0.058673, -0.280174, -0.194686, 0.071519, -0.124838, -0.261585, 0.319499, -0.518105, -0.224555, -0.120274, -0.113335, -0.223365, 0.404608, 0.124211, 0.105451, 0.0789, 0.128764, 0.128038, 0.126908, 0.091839, 0.087482, 0.106973, 0.122954, 0.405286, 0.129616, 0.103957, 0.104188, 0.132278]"
Clc1ccc(S(=O)(=O)N2C(C(C)C)Cc3n[nH]cc3C2)cc1,"[-0.124495, 0.171879, -0.152788, -0.057605, -0.109149, 1.099236, -0.56335, -0.559002, -0.350691, 0.125678, 0.073645, -0.358598, -0.361201, -0.23712, 0.161225, -0.343181, -0.107212, -0.086269, -0.092757, -0.017418, -0.062022, -0.149155, 0.140085, 0.129268, 0.050391, 0.053498, 0.107088, 0.100067, 0.10803, 0.10777, 0.095398, 0.108426, 0.108669, 0.107486, 0.304426, 0.13317, 0.079372, 0.102504, 0.128664, 0.13604]"
Clc1c(NC(=O)[C@@H](C(=O)C)C=NOC)ccc(Cl)c1,"[-0.076795, 0.093899, 0.164693, -0.459145, 0.559191, -0.52099, -0.272415, 0.548373, -0.474579, -0.477037, 0.062496, -0.188213, -0.12491, -0.156394, -0.123223, -0.157809, 0.173143, -0.121349, -0.215094, 0.309876, 0.15077, 0.152891, 0.160766, 0.159398, 0.104024, 0.096626, 0.098621, 0.113604, 0.138274, 0.13167, 0.149637]"
O=C1N2[C@@H]3[C@@](O)([C@@H](O)[C@H](O)[C@@H](O)[C@H]3c3c1cc1c(c3)OCO1)CC2,"[-0.56487, 0.479771, -0.19954, 0.028443, 0.270271, -0.576321, 0.099688, -0.550413, 0.113789, -0.565741, 0.171437, -0.556806, -0.139199, 0.070845, -0.105882, -0.1995, 0.147052, 0.176095, -0.25067, -0.249471, 0.221328, -0.2526, -0.234115, 0.010005, 0.069815, 0.390271, 0.061766, 0.385087, 0.048428, 0.383256, 0.058943, 0.367182, 0.0927, 0.148411, 0.147942, 0.07618, 0.077359, 0.105018, 0.10223, 0.070865, 0.07095]"
COC(C(C)C)C1CN(C(=O)OC(C)(C)C)CC1N,"[-0.139909, -0.251277, 0.126375, 0.058712, -0.359369, -0.358165, -0.12589, -0.028731, -0.235401, 0.670324, -0.60427, -0.355544, 0.452655, -0.420341, -0.437909, -0.435529, -0.05461, 0.179687, -0.718817, 0.076041, 0.079427, 0.101312, 0.039208, 0.046035, 0.105987, 0.107592, 0.093761, 0.10545, 0.098953, 0.106472, 0.078557, 0.059809, 0.070548, 0.120904, 0.119452, 0.118353, 0.12191, 0.128303, 0.119652, 0.127772, 0.124489, 0.122054, 0.077947, 0.075811, 0.04927, 0.276174, 0.286763]"
COc1cc(OC)c2c(CO)cn(C(C)C(C)=O)c2c1,"[-0.122707, -0.217611, 0.297741, -0.416592, 0.26714, -0.19059, -0.128381, -0.180913, -0.05103, 0.111086, -0.554139, -0.13012, -0.071723, 0.044375, -0.370542, 0.515728, -0.468122, -0.481463, 0.153846, -0.372909, 0.094853, 0.095025, 0.10603, 0.120839, 0.097179, 0.108241, 0.09813, 0.068119, 0.047931, 0.362114, 0.117712, 0.097383, 0.124167, 0.122293, 0.126635, 0.144407, 0.151393, 0.147975, 0.136499]"
Cc1nn(C(=O)C2CC(=O)N(Cc3ccco3)C2)c(C)c1C(C)C,"[-0.379056, 0.226063, -0.37179, -0.033828, 0.51742, -0.450184, -0.106134, -0.283882, 0.530683, -0.554295, -0.176951, -0.087866, 0.18619, -0.25381, -0.205551, 0.021326, -0.154416, -0.03706, 0.137259, -0.386227, -0.155507, 0.131534, -0.363127, -0.363665, 0.133267, 0.125319, 0.12524, 0.093194, 0.129056, 0.133739, 0.099998, 0.116142, 0.152994, 0.142064, 0.116516, 0.082944, 0.07984, 0.13375, 0.138206, 0.130463, 0.047429, 0.107295, 0.103632, 0.10703, 0.106165, 0.103686, 0.104908]"
NCC(O)Cn1c(N2CCNCC2)nc2c1CCC(N)C2,"[-0.677533, -0.011802, 0.203325, -0.565172, -0.063966, -0.099912, 0.33168, -0.236627, -0.04789, -0.010989, -0.438284, 0.008063, -0.037669, -0.535828, 0.109453, 0.02247, -0.158682, -0.166978, 0.21821, -0.735117, -0.237385, 0.282144, 0.273014, 0.044239, 0.06144, 0.039916, 0.383392, 0.08045, 0.102104, 0.050619, 0.078297, 0.078327, 0.066516, 0.238013, 0.052624, 0.054062, 0.080907, 0.060092, 0.07871, 0.083905, 0.079261, 0.079251, 0.041475, 0.284431, 0.283408, 0.091817, 0.082222]"
O=C(O)C1CN(c2nccs2)c2ccccc2O1,"[-0.528936, 0.642524, -0.533683, 0.045705, -0.079946, -0.207188, 0.254732, -0.363485, 0.038736, -0.218539, 0.052316, 0.080694, -0.174415, -0.111501, -0.10624, -0.199569, 0.174363, -0.24309, 0.427905, 0.101797, 0.097558, 0.104753, 0.119467, 0.163344, 0.115481, 0.106065, 0.105157, 0.135995]"
NCc1ccc(COc2cccn3ccnc23)cc1,"[-0.686586, 0.025792, 0.059108, -0.151079, -0.143901, 0.060329, 0.028795, -0.205781, 0.176097, -0.234, -0.137827, -0.065043, 0.082509, -0.16957, -0.006952, -0.441554, 0.17088, -0.134449, -0.149697, 0.277259, 0.284785, 0.06706, 0.06632, 0.10509, 0.108532, 0.079244, 0.078061, 0.141027, 0.127195, 0.118395, 0.137411, 0.119542, 0.106745, 0.10626]"
CSc1nc(C(=O)N2CCC3(CC(=O)NC3=O)C2)cs1,"[-0.339951, -0.0033, 0.117852, -0.363561, 0.101031, 0.466163, -0.551252, -0.152228, -0.009448, -0.178402, 0.039896, -0.331759, 0.612742, -0.535638, -0.481168, 0.540774, -0.516823, -0.059183, -0.255783, 0.086643, 0.145987, 0.142812, 0.16073, 0.067592, 0.079671, 0.097821, 0.102683, 0.145081, 0.141506, 0.364553, 0.089934, 0.099678, 0.175348]"
Cc1cccc(C(C(=O)N2CCC(n3cnnc3)CC2)N(C)C)c1,"[-0.377326, 0.167503, -0.176797, -0.086049, -0.162307, 0.071243, -0.049873, 0.458718, -0.570914, -0.173656, -0.002393, -0.213545, 0.12981, -0.023118, 0.076821, -0.311844, -0.321547, 0.071427, -0.212981, -0.029187, -0.137129, -0.233542, -0.235706, -0.197689, 0.121537, 0.121651, 0.11888, 0.110786, 0.107347, 0.113359, 0.063558, 0.079874, 0.077654, 0.115188, 0.093603, 0.080522, 0.137749, 0.149933, 0.107511, 0.088279, 0.086514, 0.082961, 0.082747, 0.096343, 0.106883, 0.101748, 0.105647, 0.081392, 0.108415]"
NCC(O)Cc1ccnn1-c1ccc(C(F)(F)F)cc1,"[-0.688061, -0.017308, 0.237579, -0.561235, -0.246828, 0.157074, -0.290496, 0.004191, -0.336882, 0.069727, 0.17138, -0.156168, -0.065891, -0.138215, 0.76183, -0.258442, -0.257803, -0.247887, -0.067298, -0.144938, 0.281256, 0.285433, 0.051344, 0.069312, 0.027672, 0.378734, 0.116018, 0.099941, 0.148085, 0.120567, 0.118905, 0.121281, 0.125504, 0.131616]"
O=C(NC)C(OCc1ccccc1)(c1ccccc1)CC,"[-0.558791, 0.488036, -0.37573, -0.164139, 0.137185, -0.286754, 0.021709, 0.069038, -0.125386, -0.094937, -0.109215, -0.098373, -0.153369, 0.012611, -0.116474, -0.089799, -0.102974, -0.095126, -0.132605, -0.163277, -0.315332, 0.306483, 0.109468, 0.091151, 0.084575, 0.057718, 0.075865, 0.111429, 0.102534, 0.100596, 0.10087, 0.104528, 0.111551, 0.104414, 0.103761, 0.104055, 0.104017, 0.08331, 0.085839, 0.100308, 0.106648, 0.104579]"
C=C1C[C@H](CC)[C@@H]2[C@@H]3Cc4ccc(O)cc4[C@]2(CCN3CC2CC2)C1,"[-0.435922, 0.185305, -0.207344, 0.021948, -0.110325, -0.324561, -0.099648, 0.09582, -0.220963, 0.034173, -0.119664, -0.269282, 0.322434, -0.509687, -0.271652, 0.034965, 0.099325, -0.195413, -0.020499, -0.242818, -0.043015, -0.01554, -0.244491, -0.248768, -0.224959, 0.131248, 0.131863, 0.085981, 0.086897, 0.050157, 0.068123, 0.064656, 0.095621, 0.095628, 0.09893, 0.05716, 0.044782, 0.08591, 0.084241, 0.106793, 0.122433, 0.394964, 0.126796, 0.080458, 0.083432, 0.039935, 0.072773, 0.048333, 0.066667, 0.077528, 0.106963, 0.107975, 0.110113, 0.107394, 0.091476, 0.085349]"
CC(C)n1c(=O)oc(=O)c2cnc(-c3ccccc3)nc12,"[-0.395227, 0.238867, -0.400797, -0.237201, 0.695096, -0.523277, -0.337057, 0.611895, -0.49011, -0.276755, 0.190918, -0.401559, 0.405577, -0.016326, -0.092864, -0.098394, -0.069278, -0.099258, -0.097533, -0.43898, 0.382308, 0.123464, 0.12318, 0.116434, 0.0628, 0.125599, 0.124806, 0.118217, 0.109752, 0.106707, 0.112112, 0.107714, 0.11103, 0.108141]"
CC(C)=C1[C@@H]2CC[C@H]1[C@H](C(=O)N1CCC3(CC1)OCCO3)[C@H]2C(=O)O,"[-0.365632, 0.138143, -0.369987, -0.058062, -0.017854, -0.159344, -0.150901, -0.03009, -0.134752, 0.484754, -0.573204, -0.180605, -0.005642, -0.278253, 0.463702, -0.283009, 0.001058, -0.353645, 0.043717, 0.042814, -0.35391, -0.163177, 0.674663, -0.566425, -0.546279, 0.109239, 0.113383, 0.108727, 0.11148, 0.113541, 0.109812, 0.075418, 0.083038, 0.073088, 0.076203, 0.077689, 0.067536, 0.081946, 0.078049, 0.068255, 0.117684, 0.1061, 0.108252, 0.117977, 0.066102, 0.088862, 0.070699, 0.056999, 0.070609, 0.058, 0.116954, 0.416279]"
Cc1onc(-c2ccccc2)c1-c1csc(CC#N)n1,"[-0.405768, 0.29021, -0.080095, -0.2731, 0.143138, 0.049318, -0.124875, -0.089104, -0.097484, -0.090597, -0.122489, -0.199523, 0.225062, -0.259957, 0.077225, 0.190072, -0.211035, 0.335243, -0.456513, -0.371291, 0.134886, 0.148754, 0.145222, 0.112508, 0.108981, 0.108244, 0.109016, 0.113503, 0.16085, 0.160791, 0.168805]"
O=C(O)C1(C(c2ccccc2)c2ccccc2)CCCN1,"[-0.558567, 0.626375, -0.52325, 0.107703, -0.111231, 0.083627, -0.14469, -0.092188, -0.109392, -0.090558, -0.142001, 0.088305, -0.138091, -0.091103, -0.108954, -0.091533, -0.153973, -0.1958, -0.135047, 0.023901, -0.455218, 0.417707, 0.082198, 0.100446, 0.101576, 0.102463, 0.102616, 0.110951, 0.102478, 0.103168, 0.104159, 0.103871, 0.110773, 0.080135, 0.091293, 0.070676, 0.074756, 0.049832, 0.0688, 0.233787]"
O=C1OC(O)(CCCCCCCC)c2c1c(O)ccc2,"[-0.524667, 0.605156, -0.375318, 0.474589, -0.572148, -0.262942, -0.111741, -0.125595, -0.128235, -0.125117, -0.127757, -0.07378, -0.326269, 0.019884, -0.27052, 0.359275, -0.474712, -0.229077, -0.035785, -0.151505, 0.403831, 0.106156, 0.105361, 0.071858, 0.067243, 0.068744, 0.069878, 0.067127, 0.066316, 0.063715, 0.064895, 0.060203, 0.06372, 0.059828, 0.055352, 0.096691, 0.095405, 0.094934, 0.40409, 0.14196, 0.113081, 0.115877]"
CC(O)C(N)C(=O)N1CCc2c(ncnc2N(C)C)C1,"[-0.419216, 0.26546, -0.547986, 0.006783, -0.692333, 0.449451, -0.540137, -0.192386, -0.032394, -0.169871, -0.116023, 0.229622, -0.44973, 0.26437, -0.451061, 0.308913, -0.089683, -0.217176, -0.223404, -0.084098, 0.113461, 0.117176, 0.120319, 0.042117, 0.373712, 0.074402, 0.296379, 0.289487, 0.086372, 0.08442, 0.099911, 0.085367, 0.077953, 0.091169, 0.107488, 0.117564, 0.109033, 0.10596, 0.095026, 0.095727, 0.117852]"
O=C1OC2=C[C@](O)(C)[C@@]3(O)[C@H](CC2=C1C)[C@](O)(C)CC3,"[-0.503245, 0.544179, -0.309789, 0.18515, -0.23024, 0.309395, -0.575965, -0.433117, 0.230544, -0.546203, -0.116007, -0.154775, 0.0236, -0.048724, -0.332874, 0.387649, -0.594122, -0.445371, -0.216393, -0.215572, 0.142408, 0.383735, 0.134079, 0.129493, 0.126, 0.368016, 0.091039, 0.092425, 0.106625, 0.122415, 0.129914, 0.128517, 0.372091, 0.121537, 0.118129, 0.12393, 0.090468, 0.090219, 0.090838, 0.080003]"
N#Cc1c(NCC2CCOC2c2ccccc2)nc2ccccn12,"[-0.469357, 0.25373, -0.137027, 0.331323, -0.357662, 0.006281, -0.047513, -0.19042, 0.077192, -0.319271, 0.142021, 0.038393, -0.138246, -0.095977, -0.112176, -0.095242, -0.154108, -0.539669, 0.314359, -0.201815, -0.057028, -0.176535, 0.016673, 0.02911, 0.299429, 0.081543, 0.063717, 0.072645, 0.086481, 0.093501, 0.048417, 0.05217, 0.053407, 0.101559, 0.103624, 0.102059, 0.102995, 0.106563, 0.144415, 0.119209, 0.130197, 0.121032]"
C=Cc1nc2ccc(Br)cc2c(=O)[nH]1,"[-0.216692, -0.15983, 0.420182, -0.473156, 0.233242, -0.139735, -0.105774, 0.104754, -0.125451, -0.123591, -0.118756, 0.547583, -0.556463, -0.417886, 0.14158, 0.138429, 0.120116, 0.129924, 0.129069, 0.132677, 0.339779]"
S=C(Cc1ccccc1)NN=Cc1cnc2ccccc2c1,"[-0.528386, 0.329854, -0.238834, 0.121878, -0.147628, -0.09417, -0.107258, -0.092166, -0.152514, -0.152735, -0.154518, 0.024279, 0.007805, 0.09061, -0.362249, 0.198189, -0.163309, -0.074757, -0.097302, -0.129223, 0.032833, -0.125423, 0.128406, 0.108702, 0.106117, 0.106281, 0.103926, 0.101944, 0.100284, 0.290051, 0.102536, 0.084825, 0.124194, 0.111489, 0.111307, 0.112253, 0.122708]"
S1C(=NNC(=O)CCC2CCCCC2)SCC1,"[-0.062763, 0.085209, -0.197717, -0.282917, 0.558261, -0.518752, -0.274858, -0.13918, 0.031302, -0.159301, -0.125551, -0.122779, -0.126462, -0.156663, -0.07755, -0.116696, -0.133185, 0.277576, 0.107674, 0.113868, 0.073767, 0.077085, 0.045469, 0.067603, 0.071786, 0.064423, 0.061263, 0.060994, 0.065381, 0.062735, 0.063765, 0.064107, 0.071474, 0.109203, 0.127635, 0.106546, 0.127244]"
[O-][N+](=O)c1ccc(NC(=O)c2n3c(c(C#N)c2N)CCC3)cc1,"[-0.409533, 0.586067, -0.413889, 0.021918, -0.093935, -0.184475, 0.281408, -0.408176, 0.506321, -0.521229, -0.209999, -0.014539, 0.172087, -0.229907, 0.315559, -0.486579, 0.261307, -0.615924, -0.178706, -0.1283, -0.024104, -0.194495, -0.098318, 0.131855, 0.140229, 0.276278, 0.349597, 0.333956, 0.111134, 0.110604, 0.094121, 0.093069, 0.080374, 0.087592, 0.127697, 0.130935]"
CC(CNC(C)(C)C)Sc1ccc(S(C)(=O)=O)cc1,"[-0.360755, 0.065276, -0.006654, -0.470073, 0.375506, -0.419933, -0.404747, -0.400487, -0.180788, 0.098376, -0.124228, -0.064704, -0.11177, 1.145672, -0.529644, -0.610292, -0.611262, -0.072462, -0.123588, 0.108685, 0.109997, 0.116039, 0.071611, 0.072588, 0.043721, 0.232436, 0.112537, 0.11455, 0.108837, 0.112492, 0.113051, 0.109866, 0.112867, 0.107889, 0.116469, 0.124635, 0.120475, 0.192606, 0.178987, 0.179108, 0.125411, 0.121702]"
CC1(C)[C@]2(C(=O)N(c3ccccc3)c3ccccc3)CC[C@@]1(C)C(=O)O2,"[-0.376574, 0.13657, -0.38865, 0.118788, 0.464337, -0.505096, -0.218905, 0.193149, -0.180269, -0.083912, -0.11315, -0.086081, -0.171484, 0.161441, -0.120204, -0.089393, -0.097636, -0.088809, -0.164104, -0.211279, -0.166805, 0.0076, -0.356932, 0.562614, -0.502074, -0.303118, 0.111082, 0.116556, 0.124735, 0.125356, 0.115056, 0.119006, 0.112718, 0.106675, 0.101539, 0.106332, 0.127117, 0.119559, 0.107654, 0.104604, 0.102309, 0.120814, 0.105575, 0.099916, 0.098425, 0.097702, 0.118461, 0.12066, 0.118121]"
O=C(CBr)Oc1ccccc1C(=O)O,"[-0.508531, 0.654984, -0.239049, -0.125939, -0.303241, 0.278099, -0.200167, -0.036224, -0.115634, -0.058895, -0.172714, 0.660241, -0.54042, -0.536755, 0.170947, 0.159062, 0.144676, 0.110965, 0.115364, 0.118206, 0.425024]"
FC1=C[C@H](CO)C[C@@H]1n1c2nc[nH]c(=O)c2nc1,"[-0.134886, 0.213421, -0.290391, 0.015532, 0.081729, -0.553971, -0.204376, 0.064773, -0.095813, 0.255461, -0.454675, 0.276969, -0.386026, 0.518361, -0.546157, -0.073496, -0.368372, 0.122692, 0.147629, 0.070376, 0.042037, 0.073571, 0.376069, 0.104536, 0.099694, 0.093844, 0.096807, 0.340229, 0.114433]"
Fc1c(=O)[nH]c(=O)n(C2OCc3c(cccc3)NC2)c1,"[-0.125697, 0.046675, 0.495442, -0.557568, -0.455043, 0.646239, -0.601546, -0.182626, 0.260704, -0.303524, 0.041777, -0.03941, 0.183799, -0.207039, -0.092446, -0.126248, -0.137766, -0.412085, -0.082538, -0.028862, 0.363516, 0.059702, 0.093532, 0.071583, 0.126114, 0.11109, 0.10477, 0.111594, 0.280447, 0.08597, 0.108453, 0.160991]"
CCOC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1,"[-0.364086, 0.121531, -0.274847, 0.561553, -0.551865, -0.150595, -0.396433, 0.328082, -0.002769, -0.108291, -0.094342, -0.094287, -0.095611, -0.122018, -0.239062, 0.313738, -0.132853, -0.066946, 0.043568, -0.306453, 0.044445, -0.076422, 0.114627, 0.115605, 0.114187, 0.061158, 0.063979, 0.114224, 0.109974, 0.103394, 0.109695, 0.11038, 0.084266, 0.09635, 0.054929, 0.082884, 0.054552, 0.078328, 0.114603, 0.080826]"
CNCc1cc(-c2ccccc2OC)oc1COC,"[-0.177102, -0.410046, 0.00285, -0.035112, -0.301016, 0.1938, -0.088516, -0.112284, -0.13588, -0.07595, -0.246414, 0.23005, -0.18548, -0.137035, -0.198488, 0.117402, -0.016665, -0.241594, -0.134543, 0.093838, 0.06133, 0.08849, 0.224981, 0.062566, 0.080885, 0.150237, 0.111704, 0.104036, 0.104811, 0.12076, 0.098884, 0.099955, 0.109838, 0.083068, 0.08912, 0.100313, 0.08171, 0.085497]"
CCOC(=O)C1C(=O)OC2(CCOC(C)(C)C2)C1C(=O)OCC,"[-0.374198, 0.123786, -0.285903, 0.620043, -0.519379, -0.275585, 0.617251, -0.514617, -0.298739, 0.319466, -0.277074, 0.093018, -0.334958, 0.395151, -0.434997, -0.418979, -0.319355, -0.219031, 0.597157, -0.519392, -0.280504, 0.119781, -0.364221, 0.117193, 0.118136, 0.122265, 0.075697, 0.069584, 0.149253, 0.0961, 0.117377, 0.046506, 0.066456, 0.12374, 0.109905, 0.126175, 0.118163, 0.122566, 0.11896, 0.110789, 0.120059, 0.127341, 0.072801, 0.067983, 0.118974, 0.118901, 0.116351]"
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1CNCc1ccccc1,"[-0.468453, 0.642615, -0.621925, -0.446606, 0.044235, 0.219895, -0.538677, -0.28914, 0.103658, 0.620443, -0.554153, -0.518957, -0.235538, 0.133878, -0.049696, -0.400706, -0.037807, 0.072113, -0.15667, -0.091965, -0.11069, -0.09499, -0.146648, 0.135112, 0.139335, 0.154023, 0.272639, 0.079431, 0.046406, 0.383981, 0.142602, 0.425402, 0.0659, 0.067534, 0.086201, 0.249571, 0.074706, 0.082177, 0.107278, 0.102848, 0.103474, 0.10368, 0.103485]"
S1C(Nc2ccc(C)cc2)=NC(=O)C12C(=O)OC(COCCC)C2,"[-0.111424, 0.391953, -0.320647, 0.217314, -0.191032, -0.144826, 0.150643, -0.375101, -0.14299, -0.169167, -0.508326, 0.561501, -0.472779, -0.096045, 0.575621, -0.503215, -0.289171, 0.191274, -0.005856, -0.306971, 0.059905, -0.127204, -0.319437, -0.232462, 0.320918, 0.12102, 0.113849, 0.118892, 0.118194, 0.119739, 0.1162, 0.12134, 0.073359, 0.078269, 0.073961, 0.062075, 0.047766, 0.074327, 0.074989, 0.095903, 0.100895, 0.098747, 0.119242, 0.118759]"
O=C(OCC)c1c(=O)c2c(nc(C)cc2)n(CC)c1O,"[-0.554914, 0.612639, -0.245926, 0.120523, -0.377404, -0.447849, 0.434077, -0.519153, -0.16742, 0.304934, -0.428173, 0.34677, -0.412734, -0.230622, -0.016057, -0.133626, 0.034284, -0.353821, 0.464102, -0.475558, 0.065691, 0.073532, 0.11943, 0.121451, 0.115212, 0.133843, 0.130527, 0.133072, 0.129445, 0.120685, 0.086916, 0.080354, 0.119774, 0.112551, 0.11227, 0.391177]"
CN(c1cccc(CN)c1)c1cncc2nnnn12,"[-0.212046, -0.116592, 0.17261, -0.18197, -0.067772, -0.143456, 0.099925, 0.032155, -0.681435, -0.232948, 0.232907, -0.097264, -0.25016, -0.02826, 0.222747, -0.327517, -0.056335, -0.149594, 0.055279, 0.121321, 0.107879, 0.115062, 0.123396, 0.109333, 0.110131, 0.043012, 0.069001, 0.274917, 0.28776, 0.128304, 0.11797, 0.121641]"
Cc1cccc2c(N(C)CCO)ncc(NC(C)C)c12,"[-0.371307, 0.12717, -0.16395, -0.094348, -0.131119, -0.028566, 0.256305, -0.194538, -0.215228, -0.05021, 0.096627, -0.55684, -0.37541, -0.076277, 0.155459, -0.404764, 0.25065, -0.39817, -0.386249, -0.049192, 0.11852, 0.119214, 0.115903, 0.106748, 0.106487, 0.101358, 0.095368, 0.101175, 0.084798, 0.077521, 0.062795, 0.046445, 0.039134, 0.369707, 0.089337, 0.254363, 0.046788, 0.108622, 0.113847, 0.113898, 0.112148, 0.115275, 0.110509]"
CNc1oc(C(=O)Nc2ccccc2)cc1Cl,"[-0.166421, -0.344679, 0.314169, -0.183981, 0.03123, 0.487491, -0.51497, -0.411689, 0.251691, -0.213232, -0.08045, -0.133345, -0.083136, -0.199298, -0.240311, -0.060433, -0.082218, 0.117115, 0.094287, 0.091619, 0.306466, 0.296558, 0.117151, 0.101666, 0.103028, 0.106625, 0.128778, 0.166288]"
Cc1cccc(C(CN)N(C)C(=O)OC(C)(C)C)c1,"[-0.374449, 0.167782, -0.174586, -0.091224, -0.155117, 0.062523, 0.063675, 0.026141, -0.677739, -0.23338, -0.208295, 0.663344, -0.59836, -0.348244, 0.451217, -0.435401, -0.438542, -0.42395, -0.210186, 0.116769, 0.115556, 0.11776, 0.106213, 0.101192, 0.10415, 0.079397, 0.059982, 0.044281, 0.283959, 0.281684, 0.105552, 0.112581, 0.093737, 0.127822, 0.123532, 0.1197, 0.123264, 0.125511, 0.128059, 0.120652, 0.121277, 0.122155, 0.100004]"
Nc1ccccc1-c1nc2cc3c(cc2n1N)OCCO3,"[-0.649732, 0.295537, -0.242195, -0.068512, -0.165283, -0.099459, -0.121115, 0.261224, -0.480791, 0.148698, -0.264891, 0.130374, 0.147201, -0.286657, 0.038596, 0.070628, -0.507555, -0.240015, 0.017313, 0.014441, -0.242366, 0.325469, 0.302543, 0.119611, 0.101918, 0.101912, 0.093627, 0.15004, 0.137435, 0.290808, 0.285541, 0.093331, 0.073637, 0.076665, 0.092023]"
Clc1c(Cl)cc2[nH]c(=O)c(=O)[nH]c2c1C(c1ncccc1)CC,"[-0.050087, 0.027753, 0.096853, -0.102916, -0.245671, 0.169603, -0.355061, 0.445767, -0.502668, 0.444027, -0.498108, -0.358118, 0.096526, -0.031241, -0.059375, 0.224213, -0.385359, 0.100981, -0.157611, -0.032632, -0.192594, -0.105118, -0.327937, 0.156756, 0.332083, 0.321254, 0.082281, 0.085594, 0.11779, 0.112993, 0.120057, 0.082193, 0.079458, 0.09574, 0.110465, 0.10211]"
Cc1cc(N2CC(C)NCC2C(C)C)cnc1Cl,"[-0.362464, 0.09144, -0.216277, 0.142761, -0.177398, -0.09855, 0.177858, -0.384491, -0.447699, -0.041044, 0.04926, 0.074262, -0.364804, -0.364351, -0.019424, -0.351653, 0.198817, -0.150656, 0.124967, 0.122528, 0.122936, 0.119244, 0.090152, 0.072242, 0.043889, 0.110446, 0.108431, 0.109983, 0.242728, 0.082927, 0.069659, 0.048233, 0.047902, 0.107383, 0.10201, 0.105335, 0.111201, 0.105827, 0.104527, 0.091862]"
S=c1n(-c2c([N+]([O-])=O)cccc2)c(=O)c(C#N)c2n1CCCCC2,"[-0.430153, 0.337032, -0.225425, 0.172926, -0.015728, 0.59024, -0.373089, -0.380976, -0.091138, -0.077354, -0.033603, -0.138553, 0.520739, -0.493698, -0.245093, 0.308175, -0.445593, 0.269331, -0.097981, -0.012187, -0.149138, -0.13677, -0.120241, -0.200987, 0.132721, 0.122997, 0.120626, 0.142512, 0.084733, 0.095947, 0.089747, 0.101401, 0.076957, 0.078211, 0.082234, 0.092388, 0.12389, 0.124902]"
C=CC[C@]1(C)C(=O)O[C@@H](C)c2nc([C@@H](C)O)nn21,"[-0.334521, -0.010327, -0.198701, 0.139352, -0.398757, 0.540273, -0.492699, -0.282891, 0.20028, -0.388211, 0.204219, -0.478102, 0.248562, 0.245574, -0.410025, -0.557143, -0.346382, 0.044279, 0.136276, 0.134645, 0.09442, 0.113279, 0.103236, 0.137247, 0.136251, 0.134749, 0.076379, 0.132145, 0.133032, 0.133511, 0.070495, 0.122252, 0.123025, 0.120212, 0.374066]"
COc1ccc(C2=Nc3ccccc3N(C(C)=O)C2C)cc1OC,"[-0.135669, -0.177659, 0.155088, -0.222838, -0.137178, 0.009812, 0.202267, -0.377862, 0.131434, -0.15646, -0.110861, -0.095677, -0.169569, 0.116081, -0.199819, 0.582592, -0.477729, -0.55357, 0.09375, -0.384975, -0.214168, 0.155185, -0.194471, -0.131801, 0.098724, 0.112457, 0.100757, 0.124066, 0.109436, 0.116674, 0.104785, 0.105925, 0.129186, 0.146345, 0.152362, 0.154767, 0.062014, 0.120055, 0.127673, 0.120841, 0.127162, 0.095618, 0.093545, 0.091706]"
CCN1CCOCC1C(=O)Nc1ncc(Cc2cccc(F)c2)s1,"[-0.350385, 0.015504, -0.195337, -0.075792, 0.047562, -0.282327, 0.029855, -0.065181, 0.514021, -0.501834, -0.416869, 0.323008, -0.427447, -0.03123, -0.008645, -0.189747, 0.139363, -0.188859, -0.047579, -0.249, 0.314613, -0.16845, -0.294705, 0.014001, 0.109592, 0.106059, 0.104278, 0.053605, 0.069826, 0.08876, 0.057184, 0.050051, 0.063802, 0.063163, 0.08496, 0.072975, 0.331518, 0.11842, 0.116123, 0.104746, 0.110969, 0.10531, 0.140554, 0.143565]"
O=C(OC)CCC(=O)C1=C(N)CC(C)(C)CC1=O,"[-0.54411, 0.629113, -0.268316, -0.130398, -0.276237, -0.225476, 0.48613, -0.503858, -0.385404, 0.394552, -0.571242, -0.279835, 0.251088, -0.388498, -0.38705, -0.314535, 0.46805, -0.51455, 0.100407, 0.10883, 0.101531, 0.120023, 0.112705, 0.1205, 0.115364, 0.329492, 0.333651, 0.118754, 0.110484, 0.108586, 0.108006, 0.11323, 0.115772, 0.104851, 0.110794, 0.114391, 0.113202]"
CNc1nccc(I)c1OC1CC1,"[-0.170114, -0.322916, 0.298757, -0.446526, 0.116298, -0.234444, 0.008343, -0.049312, 0.070783, -0.24497, 0.159555, -0.277945, -0.268154, 0.099963, 0.087826, 0.098981, 0.297336, 0.088785, 0.125147, 0.071441, 0.124752, 0.117648, 0.116952, 0.131814]"
Cc1nn(C)c(C)c1C1OCCC1CNCc1cnn2ccccc12,"[-0.375808, 0.203795, -0.432145, 0.15434, -0.241098, 0.11675, -0.36859, -0.221234, 0.1812, -0.30536, 0.078659, -0.192256, -0.050476, -0.027622, -0.422589, 0.009944, -0.103005, -0.017462, -0.358425, 0.184458, -0.022412, -0.165751, -0.072857, -0.147927, 0.072683, 0.115415, 0.121197, 0.120752, 0.111842, 0.11253, 0.131836, 0.125613, 0.110549, 0.125669, 0.02036, 0.044014, 0.04184, 0.089499, 0.087625, 0.065669, 0.056223, 0.055573, 0.237793, 0.050406, 0.068554, 0.129193, 0.131523, 0.126771, 0.114561, 0.12818]"
Cc1nc2c(s1)C(OC(=O)COCC1CCCO1)CCC2,"[-0.398091, 0.269328, -0.423925, 0.187548, -0.145279, -0.013334, 0.208309, -0.323336, 0.588523, -0.508274, -0.093837, -0.252964, -0.024007, 0.186616, -0.190177, -0.152988, 0.075073, -0.334137, -0.187197, -0.111469, -0.178587, 0.147279, 0.140788, 0.141006, 0.062562, 0.098505, 0.110312, 0.068708, 0.059899, 0.04236, 0.081565, 0.090175, 0.075789, 0.078508, 0.036286, 0.051956, 0.094516, 0.094478, 0.077474, 0.078656, 0.093453, 0.097928]"
O=c1cc(CO)oc(C(Nc2ccccn2)c2cccs2)c1O,"[-0.520646, 0.389212, -0.36516, 0.261403, 0.033598, -0.515206, -0.16634, 0.111141, 0.092621, -0.43817, 0.390063, -0.251911, -0.025896, -0.210487, 0.107965, -0.415527, -0.035692, -0.156379, -0.114039, -0.192078, 0.063987, 0.058428, -0.43727, 0.159891, 0.103692, 0.082908, 0.374513, 0.101404, 0.274914, 0.128814, 0.110133, 0.115097, 0.080243, 0.129009, 0.121684, 0.151569, 0.402513]"
O=C1NC(=O)C/C1=C/NCCc1cc(OC)c(OC)cc1,"[-0.561538, 0.533805, -0.490312, 0.607286, -0.554513, -0.28589, -0.221356, 0.093136, -0.290923, 0.016319, -0.19769, 0.102543, -0.275802, 0.162319, -0.19861, -0.129092, 0.133428, -0.19228, -0.130321, -0.221901, -0.172637, 0.353646, 0.131165, 0.131833, 0.107662, 0.282925, 0.074173, 0.075778, 0.089282, 0.093695, 0.128636, 0.090896, 0.094939, 0.094094, 0.095526, 0.095208, 0.108241, 0.119731, 0.106597]"
CC1CCCC(C)N1Cc1cccn2ncc(CO)c12,"[-0.389687, 0.167883, -0.186815, -0.112172, -0.1784, 0.179143, -0.389762, -0.236916, -0.069748, 0.038097, -0.128536, -0.15319, -0.039394, 0.1948, -0.360409, -0.040863, -0.14261, 0.110985, -0.550312, 0.040835, 0.102246, 0.105506, 0.108347, 0.03843, 0.070944, 0.077528, 0.065211, 0.06357, 0.072835, 0.079578, 0.019247, 0.103819, 0.107293, 0.110366, 0.078442, 0.06997, 0.104938, 0.12315, 0.125753, 0.127459, 0.066146, 0.054802, 0.371489]"
O=C1NC(c2ccc(F)c(-c3cccs3)c2)N2CCCCC12,"[-0.555372, 0.536157, -0.487287, 0.215747, 0.012205, -0.084332, -0.219027, 0.258365, -0.152422, -0.038517, 0.00412, -0.167568, -0.114739, -0.196086, 0.056455, -0.158146, -0.245099, -0.012569, -0.14439, -0.110382, -0.161208, 0.009892, 0.329651, 0.031187, 0.108903, 0.141726, 0.131209, 0.127317, 0.152067, 0.113546, 0.059785, 0.044669, 0.080869, 0.071641, 0.069243, 0.072345, 0.078654, 0.080548, 0.060845]"
COC(CNS(=O)(=O)c1sccc1Br)C(=O)O,"[-0.140326, -0.232218, 0.028692, -0.016105, -0.526735, 1.175693, -0.552037, -0.570547, -0.270393, 0.176079, -0.144111, -0.149471, 0.108848, -0.05394, 0.632739, -0.552901, -0.52519, 0.093525, 0.090363, 0.110137, 0.084313, 0.068672, 0.102621, 0.318161, 0.170301, 0.146913, 0.426918]"
COc1cccc(F)c1O[C@@H](c1ccccc1)[C@@H]1CNCCO1,"[-0.123749, -0.168904, 0.193602, -0.257762, -0.054229, -0.265133, 0.21376, -0.137052, 0.013151, -0.244682, 0.101658, 0.029614, -0.146076, -0.113005, -0.103509, -0.111844, -0.078473, 0.122967, -0.059058, -0.44347, -0.027213, 0.036442, -0.277283, 0.105308, 0.096843, 0.096618, 0.121086, 0.111779, 0.140069, 0.053255, 0.1037, 0.097418, 0.096981, 0.095971, 0.100894, 0.041999, 0.060163, 0.078597, 0.256587, 0.04556, 0.073057, 0.073488, 0.050877]"
CCCS(=O)(=O)c1c(C)c(C)n(Cc2cccc(Cl)c2)c1N,"[-0.322557, -0.05091, -0.304989, 1.123432, -0.612491, -0.627138, -0.416496, 0.030354, -0.348853, 0.085627, -0.374501, -0.108266, -0.055304, 0.09632, -0.152462, -0.055935, -0.172497, 0.166146, -0.143293, -0.218595, 0.350115, -0.672039, 0.106828, 0.101987, 0.10112, 0.077672, 0.077571, 0.128975, 0.129457, 0.108777, 0.114778, 0.122681, 0.11745, 0.115653, 0.135588, 0.1017, 0.103322, 0.107214, 0.112414, 0.13295, 0.130624, 0.319943, 0.337627]"
Cc1ccccc1CCc1nnc2scc(CCN)n12,"[-0.36453, 0.108992, -0.164782, -0.098631, -0.108393, -0.137887, 0.039537, -0.152354, -0.199591, 0.262052, -0.2966, -0.315228, 0.182086, 0.083357, -0.275267, 0.186475, -0.202217, 0.08936, -0.670668, -0.115943, 0.119955, 0.112406, 0.101064, 0.10312, 0.099199, 0.102262, 0.101096, 0.06985, 0.092545, 0.099219, 0.11601, 0.159808, 0.106999, 0.09879, 0.06411, 0.033766, 0.283469, 0.286564]"
CC(C)C(C(=O)O)c1ccc(Br)s1,"[-0.374155, 0.127674, -0.36554, -0.180551, 0.668286, -0.533375, -0.553507, 0.026638, -0.16249, -0.165776, -0.000632, -0.06485, 0.063229, 0.109933, 0.111959, 0.103495, 0.051722, 0.10512, 0.11408, 0.104367, 0.114265, 0.421797, 0.136223, 0.14209]"
Clc1c(C2N=C(NC(=O)OC)NC2)c(Cl)ccc1,"[-0.116576, 0.121942, -0.056378, 0.137487, -0.585312, 0.531349, -0.505217, 0.728633, -0.565774, -0.280134, -0.125935, -0.461051, -0.021164, 0.121735, -0.091384, -0.169766, -0.056555, -0.168601, 0.064304, 0.35103, 0.10573, 0.106061, 0.115673, 0.295952, 0.077713, 0.074672, 0.126443, 0.118725, 0.1264]"
Cc1ccc(C2CC2C(=O)NCCc2nc(=O)c(C)c(O)[nH]2)s1,"[-0.357649, 0.091602, -0.208875, -0.182266, 0.019316, -0.037015, -0.235434, -0.179055, 0.561919, -0.575371, -0.427994, 0.051794, -0.262468, 0.451677, -0.538606, 0.539063, -0.57113, -0.229426, -0.323323, 0.428918, -0.489768, -0.411106, -0.023473, 0.119968, 0.121708, 0.130687, 0.126811, 0.122809, 0.1014, 0.126127, 0.121516, 0.116186, 0.305876, 0.083896, 0.074282, 0.113648, 0.11866, 0.110263, 0.137021, 0.106655, 0.424833, 0.346325]"
CCN1CCc2c(sc3c2C(=O)NC(c2cccc(C)c2O)N3)C1,"[-0.350057, 0.020757, -0.208475, -0.022985, -0.169707, 0.061163, -0.078932, -0.022894, 0.188794, -0.268579, 0.56624, -0.582452, -0.483886, 0.29662, -0.119071, -0.11657, -0.132106, -0.14205, 0.026953, -0.370297, 0.216047, -0.48501, -0.390652, -0.043902, 0.105643, 0.106826, 0.101919, 0.037815, 0.063081, 0.074061, 0.04121, 0.091449, 0.098298, 0.3099, 0.056089, 0.098703, 0.107133, 0.108298, 0.116074, 0.115865, 0.133604, 0.40124, 0.315695, 0.050772, 0.077379]"
O=c1[nH]nc(SC=C2NCCN2C(F)F)n1Cc1ccccc1,"[-0.594924, 0.577587, -0.258691, -0.289188, 0.185926, -0.015879, -0.430388, 0.343665, -0.380941, 0.020575, -0.018986, -0.298282, 0.531984, -0.241202, -0.221245, -0.207446, -0.045299, 0.071853, -0.137246, -0.08868, -0.103943, -0.090892, -0.14358, 0.337867, 0.141238, 0.268667, 0.07343, 0.079644, 0.086555, 0.080883, 0.049005, 0.111005, 0.08111, 0.106808, 0.103793, 0.10562, 0.106286, 0.103313]"
CC1CCCCC1N(C)c1nc2sccn2c1CN,"[-0.358887, 0.030795, -0.150612, -0.127281, -0.112186, -0.181114, 0.094977, -0.1714, -0.211023, 0.203771, -0.493698, 0.207312, 0.057224, -0.248704, -0.025072, -0.019091, -0.083165, 0.038612, -0.692692, 0.097831, 0.101919, 0.100503, 0.04935, 0.064675, 0.066558, 0.065622, 0.066553, 0.06291, 0.065567, 0.074226, 0.072118, 0.054358, 0.111789, 0.085706, 0.093353, 0.168769, 0.136991, 0.076173, 0.078372, 0.267869, 0.281027]"
N[C@H](C(=O)O)[C@@H]1[C@@H](c2ccccc2)[C@H]1P(=O)(O)O,"[-0.689579, 0.068308, 0.653817, -0.566864, -0.535445, -0.053723, -0.056663, 0.087645, -0.14148, -0.104336, -0.11255, -0.101301, -0.14914, -0.377446, 1.396475, -0.843128, -0.704413, -0.686344, 0.293099, 0.309274, 0.085505, 0.440262, 0.100495, 0.098503, 0.110283, 0.107219, 0.103614, 0.108161, 0.103676, 0.149193, 0.45541, 0.451472]"
CC1NC(CO)(CNC(=O)CN)C(O)C(O)C1O,"[-0.376381, 0.147267, -0.486483, 0.133972, 0.057743, -0.498516, -0.041439, -0.426793, 0.535648, -0.606458, -0.063918, -0.671401, 0.106686, -0.552866, 0.106523, -0.564214, 0.120266, -0.521964, 0.112906, 0.114411, 0.11451, 0.051719, 0.248229, 0.063966, 0.055712, 0.378893, 0.068138, 0.05932, 0.286563, 0.092152, 0.094475, 0.285363, 0.290219, 0.068624, 0.348069, 0.065897, 0.371766, 0.050367, 0.381032]"
O=c1[nH]cc(COCC(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]1,"[-0.607229, 0.691664, -0.386992, 0.101336, -0.196361, 0.063799, -0.250238, -0.092387, 0.406639, -0.188152, -0.189293, 0.215495, -0.151038, -0.150907, 0.656259, -0.208526, -0.212196, -0.210913, 0.550558, -0.547944, -0.489958, 0.349475, 0.124194, 0.074116, 0.074241, 0.109879, 0.1066, 0.357879]"
CC1CNCC(Cc2cccc(Cl)c2Cl)O1,"[-0.410365, 0.226906, -0.061241, -0.435473, -0.065359, 0.190876, -0.233883, 0.076965, -0.146133, -0.08258, -0.153216, 0.093553, -0.122445, 0.025845, -0.091237, -0.352636, 0.108231, 0.120293, 0.117667, 0.04892, 0.080607, 0.046552, 0.266719, 0.076021, 0.051344, 0.034055, 0.110354, 0.094613, 0.126197, 0.122642, 0.136205]"
O=C(N)CCC#CC#C/C=C/C=C/C=C/[C@H](O)CCC,"[-0.585549, 0.649379, -0.738082, -0.266984, -0.077218, -0.030937, -0.118469, -0.070176, -0.059243, -0.089717, -0.067146, -0.118782, -0.082768, -0.115753, -0.130546, 0.252509, -0.583952, -0.20913, -0.069044, -0.326555, 0.355483, 0.349442, 0.120378, 0.120931, 0.113484, 0.112814, 0.124506, 0.113173, 0.109463, 0.108969, 0.105877, 0.117415, 0.032243, 0.373365, 0.082321, 0.079416, 0.067377, 0.059077, 0.099774, 0.092898, 0.099757]"
CC(OC(=O)c1cnn(C)c1)c1c(Cl)ccc(F)c1Cl,"[-0.401593, 0.230679, -0.313985, 0.598497, -0.534067, -0.197171, 0.004538, -0.329206, 0.227221, -0.255125, -0.069758, -0.046016, 0.111555, -0.1014, -0.135287, -0.184632, 0.234646, -0.14229, -0.004948, -0.06316, 0.133062, 0.119887, 0.129792, 0.053058, 0.132446, 0.127608, 0.12757, 0.135259, 0.129773, 0.132333, 0.150713]"
O=C1N(O)C(=O)C(Cc2ccccc2)c2c1cccc2,"[-0.493683, 0.464451, -0.057476, -0.389884, 0.485363, -0.480076, -0.138331, -0.182197, 0.103722, -0.151321, -0.09394, -0.107876, -0.091803, -0.142667, 0.081091, -0.112094, -0.073768, -0.104728, -0.060904, -0.130024, 0.388685, 0.11247, 0.104015, 0.092323, 0.111467, 0.104092, 0.104011, 0.103757, 0.104869, 0.117664, 0.113805, 0.111649, 0.107335]"
S(=O)(=O)(N=C(OCC)c1ccccc1)c1ccc(C)cc1,"[1.197883, -0.57071, -0.586836, -0.604658, 0.489267, -0.283042, 0.11957, -0.371578, -0.02762, -0.101176, -0.090389, -0.084362, -0.089845, -0.108109, -0.12819, -0.072559, -0.161248, 0.186046, -0.38322, -0.166385, -0.05511, 0.075934, 0.049032, 0.123091, 0.110132, 0.127123, 0.116648, 0.113434, 0.109069, 0.109656, 0.116604, 0.121078, 0.120365, 0.124823, 0.126164, 0.120141, 0.11658, 0.1124]"
CC1(C(=O)NCCN2CCOCC2)C=CCN1C(=O)c1ccccc1,"[-0.405712, 0.173488, 0.487045, -0.568419, -0.388259, 0.009099, -0.067872, -0.192734, -0.079099, 0.047231, -0.311594, 0.048962, -0.074641, -0.169809, -0.111932, -0.011424, -0.209734, 0.486859, -0.54734, -0.025299, -0.120177, -0.093295, -0.101661, -0.089843, -0.11764, 0.129953, 0.127216, 0.122353, 0.259245, 0.067169, 0.089611, 0.08197, 0.059863, 0.068753, 0.09101, 0.06769, 0.044725, 0.073922, 0.04946, 0.071474, 0.061074, 0.134307, 0.128569, 0.077689, 0.079955, 0.114616, 0.106439, 0.104806, 0.107068, 0.114864]"
COC(=O)Cc1c(OC)cc2oc(=O)ccc2c1OC,"[-0.129197, -0.268352, 0.633504, -0.531348, -0.29686, -0.113703, 0.262705, -0.175786, -0.12852, -0.369792, 0.301841, -0.250179, 0.606439, -0.549705, -0.304226, 0.00538, -0.164786, 0.198433, -0.229399, -0.128918, 0.103104, 0.10337, 0.109834, 0.131982, 0.134527, 0.112861, 0.104029, 0.104136, 0.150595, 0.15621, 0.126185, 0.109714, 0.091763, 0.094156]"
COc1cc(N2CCN(C)CC2)nc2c1NCCC2,"[-0.12623, -0.194054, 0.215608, -0.398806, 0.33269, -0.195079, -0.045792, -0.044299, -0.185395, -0.232493, -0.052625, -0.045, -0.473112, 0.177109, -0.002514, -0.399013, 0.019372, -0.141591, -0.177647, 0.108721, 0.098306, 0.100378, 0.13051, 0.065546, 0.089384, 0.059224, 0.06159, 0.095459, 0.099128, 0.076152, 0.057517, 0.085534, 0.055601, 0.071556, 0.26571, 0.066286, 0.04891, 0.079088, 0.078698, 0.090619, 0.084954]"
CC1=NC(CCNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)N=C1,"[-0.403341, 0.307946, -0.445683, 0.24363, -0.200415, 0.039213, -0.418969, 0.537034, -0.574352, -0.130007, -0.123667, -0.252428, 0.511681, -0.590805, -0.170141, -0.057608, 0.013591, -0.165698, -0.12119, -0.126645, -0.122998, -0.15498, -0.039142, -0.371587, 0.02818, 0.135429, 0.138067, 0.140366, 0.0922, 0.101846, 0.095396, 0.063815, 0.087133, 0.303275, 0.083425, 0.089574, 0.082075, 0.113157, 0.116419, 0.073484, 0.075155, 0.058664, 0.071417, 0.068059, 0.067304, 0.06317, 0.062529, 0.064979, 0.062192, 0.067499, 0.071978, 0.070596, 0.069145, 0.080871, 0.11916]"
S=C(N1N=C(c2occc2)C[C@@H]1c1occc1)NCC=C,"[-0.562591, 0.345761, -0.017421, -0.26887, 0.157056, 0.134466, -0.143566, 0.047511, -0.198012, -0.20687, -0.229491, 0.058255, 0.148032, -0.150238, 0.019667, -0.202615, -0.224426, -0.335464, 0.029487, -0.052055, -0.334485, 0.120324, 0.146173, 0.151294, 0.122274, 0.122082, 0.091881, 0.113129, 0.142364, 0.154498, 0.285585, 0.078005, 0.080897, 0.10213, 0.133259, 0.141976]"
Cc1nnnn1C(C(=O)NCc1ccon1)c1ccccc1,"[-0.416432, 0.33458, -0.343135, -0.076057, -0.13212, 0.027259, -0.046508, 0.516672, -0.546173, -0.393179, -0.007485, 0.185556, -0.290538, 0.061306, -0.039411, -0.262955, 0.052061, -0.132253, -0.082535, -0.095929, -0.089124, -0.138425, 0.151546, 0.155089, 0.163984, 0.107738, 0.274693, 0.105883, 0.112613, 0.166028, 0.134282, 0.101435, 0.111431, 0.108137, 0.109308, 0.112659]"
Cc1cc(C)c2c(c1O)C(N)C(c1ccccc1Cl)C2,"[-0.362512, 0.014873, -0.218678, 0.080046, -0.357699, 0.012776, -0.14389, 0.206534, -0.484305, 0.177733, -0.702867, -0.045868, 0.02348, -0.126706, -0.103836, -0.092527, -0.157619, 0.102088, -0.135177, -0.178863, 0.131165, 0.110437, 0.111121, 0.105499, 0.113593, 0.111157, 0.110816, 0.393497, 0.048366, 0.279948, 0.282647, 0.069586, 0.108485, 0.10695, 0.108342, 0.122017, 0.088178, 0.091213]"
O=C(OC)c1c(=O)c(O)c(O)cc(C)c1C(=O)OC,"[-0.489977, 0.589544, -0.252528, -0.125551, -0.176699, 0.407807, -0.412245, 0.078936, -0.431112, 0.178254, -0.494287, -0.244619, 0.147055, -0.382349, -0.074409, 0.568885, -0.504473, -0.247634, -0.12346, 0.107932, 0.109454, 0.111906, 0.398022, 0.407023, 0.136929, 0.12431, 0.132674, 0.131955, 0.108054, 0.105522, 0.115081]"
CN(C)S(=O)(=O)n1c(C#N)nc(Cl)c1Cl,"[-0.214034, -0.202208, -0.220063, 1.176328, -0.497506, -0.494179, -0.258826, 0.274159, 0.230861, -0.366442, -0.372259, 0.145579, -0.040645, 0.113076, -0.010949, 0.122237, 0.114278, 0.135043, 0.125882, 0.112763, 0.126905]"
S(=O)(=O)(C1ON=C(c2ccc(OC)cc2)C1)C,"[1.118348, -0.58904, -0.574739, 0.026453, -0.13751, -0.227355, 0.177946, -0.007603, -0.10292, -0.211919, 0.269213, -0.207807, -0.136389, -0.236901, -0.080218, -0.253119, -0.532068, 0.104184, 0.11473, 0.131628, 0.098535, 0.099584, 0.111739, 0.126114, 0.110839, 0.129127, 0.131967, 0.190117, 0.178585, 0.17848]"
Cc1nc(CNC(=O)NCc2nnc(C(C)C)s2)oc1C,"[-0.363316, 0.13186, -0.496855, 0.358113, -0.056574, -0.453348, 0.656585, -0.595578, -0.467118, -0.016774, 0.139228, -0.250331, -0.259174, 0.146269, 0.081254, -0.362337, -0.360071, 0.018252, -0.223107, 0.172661, -0.387529, 0.124199, 0.122989, 0.125655, 0.103194, 0.122464, 0.303098, 0.302428, 0.111037, 0.111723, 0.082072, 0.112536, 0.116272, 0.110189, 0.114976, 0.115919, 0.10744, 0.127578, 0.133421, 0.140701]"
Fc1cc(CSc2ncnc3sccc23)c2ncccc2c1,"[-0.158775, 0.312129, -0.253413, 0.074247, -0.171427, -0.046349, 0.206677, -0.385635, 0.261091, -0.40431, 0.182971, 0.067277, -0.152493, -0.134906, -0.065005, 0.129459, -0.351142, 0.107146, -0.150239, -0.085327, 0.064794, -0.291927, 0.14055, 0.127167, 0.126798, 0.08615, 0.159304, 0.133565, 0.082423, 0.122454, 0.117411, 0.149335]"
CSc1ncc(CN2CCCC2c2nc(C(C)C)no2)cn1,"[-0.346324, -0.054359, 0.334065, -0.380611, 0.115552, -0.023896, -0.067261, -0.219959, -0.034306, -0.141835, -0.161473, 0.038867, 0.37046, -0.521278, 0.324854, 0.063487, -0.357045, -0.359519, -0.297922, -0.0813, 0.096443, -0.395594, 0.136703, 0.138472, 0.153726, 0.10245, 0.065647, 0.088947, 0.061363, 0.076141, 0.083825, 0.075414, 0.087293, 0.088136, 0.093817, 0.078632, 0.110454, 0.111488, 0.112845, 0.113678, 0.110327, 0.112395, 0.097199]"
O=C(O)C(CO)Nc1nc(-c2ccccc2)nc2ccccc12,"[-0.543371, 0.644939, -0.526202, -0.016668, 0.086367, -0.533084, -0.462748, 0.393358, -0.463863, 0.379096, -0.001445, -0.110716, -0.101214, -0.087634, -0.101733, -0.106692, -0.438208, 0.247535, -0.1653, -0.064899, -0.097208, -0.091002, -0.091102, 0.424096, 0.08262, 0.077204, 0.060633, 0.370712, 0.272821, 0.101441, 0.106727, 0.103449, 0.107798, 0.104625, 0.12241, 0.111116, 0.109602, 0.09654]"
c1cnc(OCC2CC(c3ccc(CN4CCCC4)cc3)C2)nc1,"[-0.247827, 0.172017, -0.463891, 0.560144, -0.264274, 0.039848, 0.001751, -0.199947, 0.001391, 0.076737, -0.143714, -0.140533, 0.076953, -0.084169, -0.222866, -0.025382, -0.142764, -0.140543, -0.026937, -0.136042, -0.159016, -0.200011, -0.471489, 0.168269, 0.131634, 0.093484, 0.071754, 0.070613, 0.066758, 0.083515, 0.086314, 0.060795, 0.102671, 0.100702, 0.070619, 0.070805, 0.065352, 0.048918, 0.06842, 0.063865, 0.064042, 0.068439, 0.066532, 0.050244, 0.098796, 0.100939, 0.085204, 0.08742, 0.094461]"
C=C(c1ccccc1OCC(=O)N[C@H]1CCCC[C@H]1C)n1ccnc1,"[-0.409199, 0.203162, -0.084116, -0.105166, -0.133543, -0.060202, -0.240201, 0.228877, -0.194632, -0.076245, 0.551974, -0.566998, -0.462334, 0.136003, -0.187431, -0.115247, -0.124948, -0.154671, 0.031056, -0.359962, 0.002956, -0.122715, -0.035812, -0.413444, 0.100199, 0.158113, 0.153415, 0.1135, 0.106848, 0.105578, 0.118118, 0.099955, 0.097741, 0.29651, 0.044175, 0.082573, 0.076414, 0.065498, 0.069532, 0.064561, 0.070264, 0.067776, 0.073094, 0.051224, 0.112357, 0.103537, 0.10734, 0.129588, 0.118148, 0.106781]"
CCSC1(SCC)CCN(C=NC(C)(C)C)C1,"[-0.311153, -0.083492, -0.178628, 0.123832, -0.180669, -0.081098, -0.310748, -0.19551, -0.026047, -0.141541, 0.188251, -0.456884, 0.388666, -0.408407, -0.401186, -0.412913, -0.076896, 0.105059, 0.111056, 0.110952, 0.082174, 0.089497, 0.095386, 0.082433, 0.111413, 0.108965, 0.108057, 0.105295, 0.100261, 0.054776, 0.083058, 0.069005, 0.112869, 0.107205, 0.113546, 0.109459, 0.105091, 0.108008, 0.112551, 0.106109, 0.112185, 0.086895, 0.073118]"
CC(C)n1nnnc1SCN(C)S(C)(=O)=O,"[-0.389142, 0.209628, -0.389701, 0.042615, -0.145931, -0.087115, -0.318871, 0.178251, -0.095605, -0.019934, -0.256799, -0.209448, 1.219946, -0.535347, -0.592811, -0.580675, 0.128904, 0.121112, 0.123028, 0.06219, 0.124117, 0.121293, 0.127956, 0.122076, 0.112278, 0.105105, 0.117982, 0.124095, 0.188519, 0.203261, 0.189024]"
Nc1ccc2c(c1)[C@H]1CC[C@@H]2N1c1ncc(C(F)(F)F)c(Cl)n1,"[-0.675297, 0.301972, -0.246511, -0.114915, -0.045251, 0.034723, -0.267216, 0.090467, -0.174898, -0.175822, 0.090602, -0.202212, 0.503851, -0.444628, 0.190429, -0.344368, 0.793313, -0.263166, -0.262804, -0.244656, 0.358263, -0.081502, -0.474673, 0.326307, 0.320414, 0.115164, 0.113515, 0.12825, 0.091728, 0.0912, 0.092166, 0.08962, 0.091121, 0.089015, 0.105799]"
Cc1nsc2c1C(N1CCNCC1)CNC2=O,"[-0.394589, 0.298727, -0.409946, 0.205265, -0.157655, -0.057797, 0.073891, -0.199904, -0.071762, -0.009382, -0.436387, -0.011508, -0.068226, -0.02991, -0.39463, 0.550812, -0.581737, 0.133448, 0.134194, 0.130049, 0.067189, 0.075228, 0.048524, 0.074708, 0.067028, 0.239546, 0.071241, 0.070751, 0.048013, 0.073915, 0.085131, 0.065373, 0.3104]"
Clc1c(-n2sc3ncccc3c2=O)cccc1,"[-0.091863, 0.089297, 0.127577, -0.231019, 0.089918, 0.171761, -0.346583, 0.122001, -0.159876, -0.012142, -0.125344, 0.48198, -0.525014, -0.13754, -0.0876, -0.069426, -0.145939, 0.09952, 0.127045, 0.131816, 0.130272, 0.112444, 0.11652, 0.132196]"
O=c1[nH]cnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@]3(O)C)cc(C(OC)=N)c12,"[-0.549724, 0.549383, -0.37668, 0.260969, -0.419468, 0.28378, -0.090227, 0.200874, -0.334689, 0.107706, 0.049165, -0.544232, 0.097789, -0.54526, 0.260954, -0.561633, -0.412971, -0.057772, -0.091007, 0.496869, -0.23115, -0.129207, -0.751146, -0.230919, 0.326841, 0.094155, 0.081104, 0.063448, 0.077749, 0.049845, 0.368945, 0.057845, 0.38185, 0.377173, 0.130343, 0.119261, 0.128523, 0.134965, 0.0924, 0.099746, 0.111887, 0.322517]"
FCC1(CF)Oc2c(cc([N+]([O-])=O)cc2)C(N2C(=O)CCC2)=C1,"[-0.176829, 0.02541, 0.224134, 0.029418, -0.171569, -0.251551, 0.278591, -0.083065, -0.127836, 0.022042, 0.585384, -0.403914, -0.40888, -0.085101, -0.19082, 0.174312, -0.180911, 0.538045, -0.541692, -0.26565, -0.124163, -0.020122, -0.297065, 0.076579, 0.08567, 0.081536, 0.080228, 0.123916, 0.1343, 0.147338, 0.123607, 0.122852, 0.089315, 0.086113, 0.081154, 0.068587, 0.150637]"
O=C(O)C1CCN(c2ccccc2SC(F)F)C1=O,"[-0.55493, 0.689616, -0.545812, -0.239088, -0.144482, -0.023714, -0.195436, 0.161945, -0.157649, -0.068006, -0.095167, -0.118678, -0.009441, -0.141392, 0.403858, -0.204924, -0.188603, 0.515046, -0.528696, 0.423581, 0.138881, 0.102807, 0.106323, 0.076723, 0.06454, 0.128276, 0.114661, 0.113208, 0.11405, 0.0625]"
CCC(N)Cn1c(C)nc(-c2ccccc2)cc1=O,"[-0.317981, -0.132082, 0.187549, -0.699357, -0.106041, -0.153529, 0.428011, -0.436182, -0.488462, 0.269047, 0.026899, -0.125658, -0.095663, -0.093996, -0.093628, -0.114502, -0.375432, 0.518715, -0.561759, 0.096864, 0.0913, 0.100407, 0.071974, 0.074936, 0.056401, 0.286437, 0.290322, 0.088898, 0.08952, 0.150114, 0.137504, 0.147763, 0.11029, 0.104954, 0.105019, 0.104015, 0.10626, 0.151072]"
Cc1ccc(S(=O)(=O)N(C)C2(C#N)CCCC2)s1,"[-0.368257, 0.125183, -0.195819, -0.057623, -0.230732, 1.122921, -0.552616, -0.546633, -0.339019, -0.205598, 0.234541, 0.241695, -0.434692, -0.187381, -0.118398, -0.116818, -0.211225, 0.084082, 0.133789, 0.133922, 0.141108, 0.143461, 0.144334, 0.096366, 0.110812, 0.130844, 0.102475, 0.102805, 0.080928, 0.070319, 0.075218, 0.07959, 0.106594, 0.10382]"
Cc1nn(-c2cccc(Cl)c2CN)c(C)c1Cl,"[-0.377342, 0.198536, -0.379221, 0.072416, 0.109633, -0.159807, -0.064004, -0.154038, 0.115228, -0.119913, -0.057848, 0.03414, -0.663948, 0.128538, -0.386542, -0.103633, -0.077113, 0.136311, 0.128345, 0.128714, 0.132184, 0.115731, 0.12751, 0.071404, 0.073789, 0.271321, 0.287174, 0.136886, 0.13569, 0.139858]"
CCC(C)C(c1cccnc1)n1nnc2ccccc12,"[-0.321683, -0.114189, 0.026849, -0.364531, 0.036176, -0.001223, -0.083768, -0.136888, 0.084867, -0.335997, 0.05525, 0.039039, -0.088398, -0.279416, 0.109687, -0.134382, -0.109824, -0.083858, -0.161466, 0.067639, 0.097304, 0.099805, 0.105995, 0.0817, 0.061104, 0.06262, 0.106393, 0.104772, 0.114917, 0.08288, 0.113225, 0.119126, 0.089004, 0.090567, 0.128559, 0.109781, 0.111499, 0.116862]"
COc1nc(C)c(C(O)c2ccco2)c(Cl)n1,"[-0.12765, -0.218766, 0.578932, -0.514591, 0.361367, -0.410344, -0.193349, 0.188655, -0.540667, 0.127376, -0.244493, -0.197886, 0.023989, -0.158882, 0.327657, -0.079777, -0.506348, 0.112672, 0.104016, 0.103604, 0.140078, 0.136843, 0.141112, 0.061324, 0.377593, 0.148348, 0.144346, 0.11484]"
CCCNc1ncccc1CSc1nccs1,"[-0.322677, -0.101341, 0.038107, -0.388778, 0.339103, -0.429681, 0.110762, -0.214382, -0.068852, -0.058568, -0.153814, -0.051435, 0.120657, -0.356661, 0.037115, -0.235626, 0.067925, 0.10013, 0.10257, 0.101826, 0.074195, 0.072004, 0.060833, 0.05879, 0.27431, 0.080309, 0.114081, 0.112215, 0.122337, 0.1127, 0.117095, 0.164753]"
O=C1N2[C@H](C(=O)N[C@@H]1C)Cc1c3c([nH]c1[C@@H]2c1ccccc1)cccc3,"[-0.544412, 0.457464, -0.206897, 0.026183, 0.517388, -0.560401, -0.435216, 0.108288, -0.381768, -0.169789, -0.081412, -0.032525, 0.170151, -0.329825, 0.09516, 0.059444, 0.047062, -0.137045, -0.093761, -0.105838, -0.096288, -0.137892, -0.202062, -0.108908, -0.132594, -0.136502, 0.074653, 0.317147, 0.08846, 0.124283, 0.125464, 0.118671, 0.114269, 0.092154, 0.319426, 0.082395, 0.099759, 0.102727, 0.10316, 0.104434, 0.114084, 0.120021, 0.100634, 0.100228, 0.110027]"
O=C(N=Cc1c(O)c(O)c(O)cc1)NNc1ccccc1,"[-0.57837, 0.653315, -0.476965, 0.205437, -0.110043, 0.211084, -0.453199, 0.0569, -0.476716, 0.236144, -0.493446, -0.270531, -0.07305, -0.337156, -0.27251, 0.20372, -0.202167, -0.074282, -0.142721, -0.079476, -0.199959, 0.087171, 0.404811, 0.416586, 0.425436, 0.13649, 0.109847, 0.292343, 0.26442, 0.109255, 0.103486, 0.100724, 0.104604, 0.11882]"
N#Cc1c(C(F)(F)F)c2c([nH]c1=O)CCC(O)C2,"[-0.423443, 0.288239, -0.115523, -0.095952, 0.760587, -0.232155, -0.226849, -0.238438, -0.033575, 0.257829, -0.345026, 0.525286, -0.559081, -0.195348, -0.20187, 0.258012, -0.577827, -0.227895, 0.337151, 0.112965, 0.113938, 0.097673, 0.094478, 0.029773, 0.384902, 0.1038, 0.108347]"
S(=O)(=O)(N=C(N(C(C)C)C(C)C)Cc1ccccc1)C,"[1.301022, -0.624719, -0.638613, -0.659913, 0.426295, -0.183347, 0.220172, -0.393309, -0.388354, 0.219325, -0.399499, -0.388732, -0.288722, 0.127027, -0.145676, -0.090137, -0.109686, -0.094758, -0.152212, -0.519135, 0.054369, 0.114997, 0.113148, 0.108723, 0.107257, 0.118217, 0.121031, 0.0428, 0.11064, 0.113819, 0.107149, 0.12403, 0.111179, 0.117378, 0.130542, 0.117994, 0.109538, 0.104515, 0.100354, 0.101853, 0.104219, 0.183591, 0.18285, 0.182779]"
Cc1ccc(C(=O)n2c(C)c(C)c(C)c(C#N)c2=O)cc1,"[-0.384054, 0.191191, -0.15623, -0.076689, -0.070665, 0.531951, -0.445874, -0.255589, 0.261073, -0.408694, -0.052247, -0.351591, 0.18281, -0.377394, -0.20105, 0.309602, -0.460458, 0.48636, -0.533826, -0.072082, -0.160855, 0.125521, 0.123474, 0.123706, 0.114138, 0.106448, 0.151959, 0.144142, 0.139704, 0.1231, 0.122115, 0.118692, 0.135976, 0.14238, 0.139, 0.116336, 0.117617]"
CC1=CC(C)C(CNCCN2CCNCC2)C(C)C1,"[-0.375691, 0.139229, -0.236535, 0.068297, -0.361463, -0.056303, -0.017061, -0.393095, -0.022612, -0.065303, -0.207241, -0.061768, -0.006598, -0.436954, -0.009457, -0.067159, 0.062907, -0.359306, -0.198227, 0.10971, 0.11006, 0.108534, 0.091523, 0.055188, 0.098013, 0.104994, 0.10179, 0.049451, 0.055497, 0.045063, 0.237881, 0.057661, 0.0657, 0.041923, 0.068793, 0.051798, 0.071397, 0.067909, 0.061806, 0.230978, 0.063823, 0.052275, 0.059963, 0.071754, 0.036086, 0.091496, 0.098274, 0.092456, 0.078497, 0.074046]"
CCOC(=O)c1c(C#N)c(C)n(-c2ccccc2)c1C,"[-0.361065, 0.118192, -0.280174, 0.590475, -0.541657, -0.241849, -0.109874, 0.308456, -0.475438, 0.188316, -0.393805, -0.086217, 0.16719, -0.164225, -0.079388, -0.093867, -0.079737, -0.163791, 0.213088, -0.396585, 0.112983, 0.115216, 0.112184, 0.065686, 0.067823, 0.132342, 0.135162, 0.146796, 0.131508, 0.112775, 0.108304, 0.112427, 0.130296, 0.125742, 0.139839, 0.132872]"
CCC(=O)N1[C@@H]2CC[C@H]1[C@@H]1CC[C@H]2N1C/C=C/c1cccc(Cl)c1,"[-0.305291, -0.20588, 0.527686, -0.610002, -0.222898, 0.079299, -0.181224, -0.177141, 0.08059, 0.066017, -0.18733, -0.192405, 0.061451, -0.229568, -0.027953, -0.094645, -0.161306, 0.132418, -0.157488, -0.069277, -0.17493, 0.165614, -0.14918, -0.214801, 0.110685, 0.097847, 0.107946, 0.090626, 0.107013, 0.068587, 0.078693, 0.079662, 0.080779, 0.08212, 0.076283, 0.066746, 0.078001, 0.087143, 0.074531, 0.077997, 0.067163, 0.054605, 0.076496, 0.095554, 0.114725, 0.106086, 0.111199, 0.127064, 0.130696]"
Cc1cnc(CNC(C)(CO)c2cccc(C(F)(F)F)c2)o1,"[-0.405324, 0.255505, -0.146366, -0.423172, 0.346731, -0.086921, -0.430263, 0.220529, -0.400892, 0.030103, -0.520469, 0.047012, -0.127061, -0.086242, -0.102029, -0.127685, 0.766677, -0.25181, -0.259636, -0.259493, -0.129931, -0.23226, 0.141245, 0.135515, 0.141918, 0.141049, 0.105953, 0.10825, 0.255518, 0.125123, 0.130089, 0.107712, 0.044724, 0.072038, 0.372428, 0.115597, 0.110625, 0.111176, 0.104036]"
Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)c(C)[nH]1,"[-0.392788, 0.236986, -0.318875, -0.159985, -0.010031, -0.498075, 0.719375, -0.236988, -0.232341, -0.22307, 0.714805, -0.228557, -0.234911, -0.236562, 0.20684, -0.404795, -0.328732, 0.119482, 0.120506, 0.137678, 0.139996, 0.393316, 0.121194, 0.13452, 0.134924, 0.326089]"
CCN=C(N)NC1CCN(Cc2ccccc2)CC1,"[-0.349557, 0.095924, -0.56669, 0.55193, -0.728101, -0.508297, 0.188604, -0.202867, -0.013533, -0.207986, -0.07879, 0.0861, -0.141297, -0.102837, -0.120966, -0.099562, -0.164035, -0.024312, -0.205883, 0.101363, 0.098094, 0.099385, 0.038458, 0.042012, 0.335014, 0.330763, 0.287976, 0.044314, 0.089874, 0.087302, 0.048086, 0.052393, 0.05702, 0.078122, 0.104032, 0.106785, 0.106826, 0.106077, 0.109691, 0.041144, 0.070878, 0.086963, 0.069585]"
S=c1n(NC(=O)CC#N)c(=O)c2c([nH]1)cccc2,"[-0.492477, 0.34926, -0.037182, -0.341207, 0.57255, -0.495476, -0.296798, 0.341983, -0.452431, 0.484031, -0.478614, -0.148838, 0.242882, -0.327384, -0.197193, -0.041616, -0.117091, -0.059687, 0.306105, 0.179036, 0.184084, 0.330929, 0.135828, 0.11664, 0.117769, 0.124897]"
CCC(C)(CCO)NCC(=O)N(C)C1CCCc2ccccc21,"[-0.316072, -0.161685, 0.293553, -0.398456, -0.253785, 0.130929, -0.563396, -0.468482, -0.119979, 0.469467, -0.557115, -0.151662, -0.218181, 0.098288, -0.176755, -0.112941, -0.172989, 0.082196, -0.14505, -0.087827, -0.098225, -0.137893, -0.016025, 0.09532, 0.098461, 0.097403, 0.062506, 0.073237, 0.109896, 0.113267, 0.097917, 0.088114, 0.080315, 0.041597, 0.067524, 0.36639, 0.233605, 0.097585, 0.083604, 0.098476, 0.116136, 0.105703, 0.048887, 0.088894, 0.081016, 0.07692, 0.067933, 0.090909, 0.083677, 0.106534, 0.099609, 0.103019, 0.10763]"
Ic1ccc(I)nc1,"[-0.076239, 0.007994, -0.047867, -0.140258, 0.20406, -0.100436, -0.305191, 0.081285, 0.131696, 0.139476, 0.10548]"
CO[C@@H]1Cc2ccccc2[C@@]2(CCCN(Cc3ccccc3)C2)O1,"[-0.128956, -0.308657, 0.359624, -0.276861, 0.084382, -0.163905, -0.111637, -0.118602, -0.124469, -0.042953, 0.261215, -0.213124, -0.131226, -0.022755, -0.173421, -0.076373, 0.087459, -0.144401, -0.101951, -0.116716, -0.098776, -0.162702, -0.110937, -0.375559, 0.087043, 0.088464, 0.103179, 0.017087, 0.112915, 0.115038, 0.11478, 0.106443, 0.108976, 0.091139, 0.094559, 0.087455, 0.074877, 0.085671, 0.051989, 0.048196, 0.059559, 0.084316, 0.105937, 0.105632, 0.103823, 0.104801, 0.107445, 0.085986, 0.065993]"
N=C(N)c1cc(-c2nc(-c3ccccc3)cs2)cs1,"[-0.744857, 0.516766, -0.670353, -0.088902, -0.180822, 0.031311, 0.16007, -0.366878, 0.177578, 0.045129, -0.127026, -0.095213, -0.103348, -0.096042, -0.136692, -0.268778, 0.060034, -0.203856, 0.125773, 0.309479, 0.333455, 0.322926, 0.137716, 0.109583, 0.106349, 0.104138, 0.105176, 0.108722, 0.165944, 0.162619]"
S=C(NCc1cc2c(cc1)OCO2)c1ncccc1,"[-0.49358, 0.244716, -0.266431, -0.017919, 0.062155, -0.249073, 0.159895, 0.156283, -0.196826, -0.156, -0.254498, 0.226692, -0.252913, 0.173259, -0.350119, 0.095724, -0.140659, -0.035092, -0.141476, 0.275777, 0.081674, 0.084109, 0.144647, 0.137561, 0.114112, 0.075901, 0.070594, 0.091021, 0.122478, 0.118725, 0.119264]"
Clc1cnc(C(=O)Nc2cc3c(cc2)CCC32N=C(N)OC2)cc1,"[-0.106832, 0.112214, 0.035042, -0.308861, 0.102063, 0.488909, -0.521535, -0.392997, 0.240736, -0.230025, -0.002134, 0.055961, -0.139441, -0.1982, -0.15691, -0.190649, 0.23483, -0.645068, 0.616827, -0.700111, -0.320455, -0.004335, -0.112874, -0.098661, 0.109644, 0.291703, 0.124597, 0.112627, 0.126285, 0.085473, 0.079962, 0.092567, 0.081393, 0.353714, 0.351709, 0.078907, 0.081215, 0.134581, 0.138131]"
CC[C@H](C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1)C(=O)O,"[-0.338208, -0.085084, -0.09855, -0.230472, 0.321761, -0.436977, -0.253184, -0.021794, -0.113425, -0.320405, 0.158515, -0.359229, 0.634681, -0.54678, -0.263449, -0.123836, -0.167717, -0.190592, 0.660665, -0.544847, -0.550873, 0.1026, 0.102922, 0.109462, 0.07478, 0.070242, 0.108069, 0.100006, 0.091599, 0.11673, 0.131435, 0.114718, 0.089802, 0.094669, 0.06947, 0.073282, 0.068895, 0.101967, 0.090483, 0.104487, 0.05405, 0.13556, 0.131527, 0.104083, 0.10917, 0.101692, 0.418103]"
CN(Cc1ccccc1)c1ncccc1C1=NCCCN1,"[-0.224318, -0.138214, -0.075276, 0.076276, -0.147524, -0.085227, -0.10448, -0.08871, -0.145705, 0.282572, -0.400835, 0.106195, -0.188258, -0.053252, -0.131428, 0.369399, -0.504508, 0.042658, -0.191711, 0.040447, -0.413264, 0.077133, 0.105239, 0.115565, 0.087949, 0.083912, 0.108639, 0.101553, 0.10438, 0.107132, 0.111606, 0.083185, 0.118139, 0.12038, 0.061201, 0.061457, 0.088009, 0.080785, 0.057226, 0.063661, 0.238012]"
CC1CNCC(C)N1c1cc(Cl)ccc1Cl,"[-0.385562, 0.151977, -0.032842, -0.440093, -0.032505, 0.148667, -0.385879, -0.275173, 0.151785, -0.222531, 0.162204, -0.139141, -0.153598, -0.126766, 0.07993, -0.123357, 0.110394, 0.117865, 0.110038, 0.025919, 0.050353, 0.072782, 0.246619, 0.072665, 0.04978, 0.026983, 0.112383, 0.109701, 0.117888, 0.139444, 0.131938, 0.128133]"
COC(=O)c1c(I)cnn1CCF,"[-0.115683, -0.240795, 0.560316, -0.518212, -0.081681, -0.065218, -0.02596, -0.053433, -0.252592, 0.188121, -0.103306, 0.09794, -0.189937, 0.111398, 0.106302, 0.105681, 0.141273, 0.107127, 0.107245, 0.060809, 0.060605]"
Clc1cc(CN2C(N)=NC(=O)C2(CC(C)C)C)ccc1,"[-0.138172, 0.16705, -0.215753, 0.102914, -0.049599, -0.258526, 0.568496, -0.665743, -0.653331, 0.528169, -0.504934, 0.151326, -0.219165, 0.130026, -0.362697, -0.363784, -0.392157, -0.146542, -0.06215, -0.168095, 0.12791, 0.081711, 0.091454, 0.3518, 0.35739, 0.0871, 0.079337, 0.051384, 0.101242, 0.103805, 0.102388, 0.10256, 0.09971, 0.101497, 0.123645, 0.11079, 0.125743, 0.112671, 0.112357, 0.12817]"
O=C(O)C1Nc2c(I)cccc2C2C=CCC12,"[-0.53978, 0.645287, -0.540841, 0.012297, -0.401874, 0.167256, -0.049409, -0.084533, -0.120289, -0.124076, -0.136239, -0.010037, -0.00898, -0.155339, -0.10118, -0.154771, -0.030764, 0.433237, 0.082062, 0.252755, 0.115496, 0.106976, 0.11216, 0.071325, 0.108237, 0.106917, 0.08704, 0.083923, 0.07314]"
COc1cc2c(C(=O)O)c(C)n(C)c2c2ccccc12,"[-0.126475, -0.201974, 0.203656, -0.292334, 0.038307, -0.295875, 0.663641, -0.591779, -0.531826, 0.224156, -0.40803, 0.006542, -0.219159, 0.010061, 0.024633, -0.153945, -0.0955, -0.114664, -0.117274, -0.033347, 0.096448, 0.107866, 0.096123, 0.119099, 0.407988, 0.131914, 0.131516, 0.148341, 0.118839, 0.125684, 0.117576, 0.095279, 0.104098, 0.105721, 0.104696]"
O=C(COC(=O)C1CC1)c1cnc(N2CCCCC2)s1,"[-0.480209, 0.416083, -0.046386, -0.269708, 0.608472, -0.552842, -0.162167, -0.202663, -0.204236, -0.205114, 0.080132, -0.440946, 0.269545, -0.096372, -0.004948, -0.15014, -0.120405, -0.143148, -0.019958, -0.005968, 0.100492, 0.102624, 0.122437, 0.120478, 0.119894, 0.12078, 0.12067, 0.116744, 0.074822, 0.084028, 0.079983, 0.09162, 0.071346, 0.070543, 0.081258, 0.089629, 0.077315, 0.086313]"
OC(CNc1cc(F)cc(F)c1F)c1cccs1,"[-0.549764, 0.203669, -0.037603, -0.365401, 0.182091, -0.366724, 0.337869, -0.159573, -0.398467, 0.224763, -0.133391, 0.032949, -0.120179, -0.061351, -0.172133, -0.112194, -0.194873, 0.070062, 0.382901, 0.057055, 0.074052, 0.087109, 0.281616, 0.151406, 0.176865, 0.131946, 0.123143, 0.154154]"
CC(C)C(C#N)(CCCN1CCNCC1)c1ccccc1,"[-0.362855, 0.085702, -0.35906, 0.045159, 0.275004, -0.467507, -0.171201, -0.150162, -0.02888, -0.19667, -0.054372, -0.004835, -0.435142, -0.010204, -0.059583, 0.053567, -0.133942, -0.089794, -0.100936, -0.093419, -0.128882, 0.111118, 0.10774, 0.117227, 0.054723, 0.108965, 0.104105, 0.113082, 0.083061, 0.085542, 0.079873, 0.070874, 0.063999, 0.042403, 0.046245, 0.057809, 0.065358, 0.071105, 0.240004, 0.069119, 0.054915, 0.038384, 0.070727, 0.107363, 0.105104, 0.105604, 0.106622, 0.106939]"
COC(=O)C(C)N(c1cc(C)cc(C)c1)S(C)(=O)=O,"[-0.124212, -0.230519, 0.557767, -0.533227, 0.05785, -0.376772, -0.379439, 0.192863, -0.244916, 0.176308, -0.375557, -0.23163, 0.175796, -0.372735, -0.227703, 1.227288, -0.528439, -0.589716, -0.590192, 0.101762, 0.106981, 0.111293, 0.099708, 0.112868, 0.122816, 0.124643, 0.116514, 0.116849, 0.118536, 0.11937, 0.112345, 0.1179, 0.11723, 0.120892, 0.125362, 0.193373, 0.18921, 0.189534]"
Cc1noc(COCC(=O)OC2CC3CC(C2C)C3(C)C)n1,"[-0.411243, 0.405825, -0.305961, -0.07615, 0.394126, -0.036168, -0.236867, -0.097366, 0.602316, -0.499859, -0.335937, 0.185855, -0.210963, -0.021411, -0.224843, -0.056864, 0.003105, -0.371784, 0.174329, -0.380672, -0.380749, -0.511628, 0.150612, 0.147774, 0.150631, 0.102418, 0.098681, 0.103493, 0.101521, 0.048053, 0.09297, 0.081896, 0.059847, 0.084582, 0.084078, 0.064241, 0.063287, 0.104352, 0.108989, 0.106832, 0.105859, 0.108653, 0.108397, 0.105169, 0.104576, 0.105997]"
CCOC(=O)C1C(=O)C(=O)N(c2ccccc2)C1c1ccccc1,"[-0.364295, 0.12248, -0.282241, 0.610451, -0.525327, -0.285701, 0.378105, -0.373463, 0.375211, -0.470625, -0.156026, 0.195768, -0.183156, -0.077188, -0.109372, -0.079493, -0.178463, 0.069902, 0.039433, -0.134206, -0.079181, -0.100554, -0.085973, -0.139351, 0.118631, 0.119109, 0.116051, 0.073296, 0.069547, 0.149111, 0.106715, 0.107868, 0.107098, 0.11107, 0.132753, 0.079679, 0.109617, 0.107114, 0.106739, 0.107423, 0.111445]"
S(=O)(=O)(c1ccc(OC)cc1)C(CCS)CC,"[1.03682, -0.582696, -0.591735, -0.141731, -0.044698, -0.234901, 0.284819, -0.20461, -0.135495, -0.205864, -0.061561, -0.123266, -0.138783, -0.091788, -0.265404, -0.100694, -0.330866, 0.125361, 0.12949, 0.100754, 0.101708, 0.114835, 0.137535, 0.123066, 0.101384, 0.092537, 0.097086, 0.089126, 0.100987, 0.145964, 0.084805, 0.085257, 0.106909, 0.092375, 0.103274]"
CC1=NC(Nc2cc(C)on2)(C(F)(F)F)C(=O)C1C#N,"[-0.420306, 0.384096, -0.431141, 0.075114, -0.397982, 0.349456, -0.403754, 0.325246, -0.411796, -0.087093, -0.318896, 0.705609, -0.217821, -0.222892, -0.227815, 0.412386, -0.354675, -0.226849, 0.32517, -0.431749, 0.159631, 0.152445, 0.154492, 0.310213, 0.184837, 0.147585, 0.145043, 0.148239, 0.173205]"
CC1CC(c2cccnc2)C(CN)c2nc(CCN(C)C)nn21,"[-0.382009, 0.167186, -0.218119, -0.02339, 0.034363, -0.092242, -0.13338, 0.083415, -0.342258, 0.033399, -0.089126, 0.056666, -0.674848, 0.256215, -0.513588, 0.329442, -0.22081, -0.008877, -0.148927, -0.223295, -0.232378, -0.384412, 0.051271, 0.122024, 0.120381, 0.125968, 0.052518, 0.097501, 0.097219, 0.069, 0.107656, 0.118568, 0.085217, 0.086885, 0.087546, 0.040422, 0.067459, 0.284894, 0.253628, 0.107945, 0.108032, 0.065995, 0.04713, 0.074238, 0.097991, 0.091393, 0.094938, 0.097419, 0.07374]"
NC(C(=O)O)c1cccc(F)c1N1CCNCC1,"[-0.693996, 0.037014, 0.657195, -0.582919, -0.530299, 0.000773, -0.166665, -0.066763, -0.231686, 0.218132, -0.142516, 0.005861, -0.179543, -0.049014, -0.005983, -0.455627, -0.005117, -0.054772, 0.302011, 0.287948, 0.085274, 0.437868, 0.11142, 0.11403, 0.145864, 0.082758, 0.055378, 0.063303, 0.048305, 0.242915, 0.068049, 0.079396, 0.066484, 0.054925]"
CCOC(=O)c1cn(N)c(C(=O)OCC)c1CC,"[-0.364573, 0.121126, -0.300639, 0.592265, -0.539338, -0.229365, -0.063029, 0.226136, -0.5734, -0.169644, 0.553334, -0.563188, -0.258518, 0.123063, -0.364989, 0.082237, -0.114342, -0.314855, 0.113748, 0.113978, 0.115413, 0.062414, 0.062505, 0.136223, 0.312132, 0.296714, 0.065747, 0.063919, 0.11746, 0.117086, 0.116676, 0.078331, 0.089151, 0.10183, 0.100602, 0.093789]"
COc1ccc2c(Cl)c(C(C)C(=O)O)cnc2c1,"[-0.134657, -0.204311, 0.281462, -0.210758, -0.087888, -0.050288, 0.095996, -0.082631, -0.04092, -0.089752, -0.342629, 0.661407, -0.556041, -0.548389, 0.089666, -0.380575, 0.235847, -0.299707, 0.112677, 0.099455, 0.098055, 0.123259, 0.105859, 0.098694, 0.123909, 0.118681, 0.125758, 0.421985, 0.089482, 0.146353]"
O=C(NCc1ccoc1)c1ccc(S(=O)(=O)NCC(F)F)cc1,"[-0.548748, 0.525892, -0.41611, 0.015851, -0.011082, -0.255235, 0.026529, -0.12706, -0.052594, -0.016989, -0.105638, -0.070463, -0.111286, 1.163188, -0.563275, -0.573259, -0.533591, -0.105907, 0.439831, -0.236115, -0.231824, -0.067296, -0.099315, 0.293498, 0.082309, 0.102283, 0.151352, 0.116633, 0.12663, 0.118726, 0.125366, 0.317107, 0.122054, 0.113133, 0.030959, 0.124048, 0.130399]"
ClCCN(S(=O)(=O)C)N(S(=O)(=O)C)C(=O)NC,"[-0.163265, -0.067376, -0.044871, -0.218238, 1.216329, -0.570232, -0.585496, -0.53718, -0.337896, 1.226966, -0.587466, -0.55736, -0.522365, 0.611563, -0.577633, -0.389485, -0.149502, 0.107088, 0.123383, 0.117556, 0.108069, 0.204063, 0.210863, 0.195238, 0.194375, 0.195618, 0.193425, 0.295529, 0.09934, 0.115993, 0.092968]"
O=C1C(=C(C)C)C[C@H]2[C@@](O)(C(C)=C1)CC[C@@]2(O)C,"[-0.484129, 0.429239, -0.161627, 0.251554, -0.390231, -0.388685, -0.17226, -0.139899, 0.284043, -0.583176, 0.120692, -0.373214, -0.30045, -0.189245, -0.225597, 0.380395, -0.602986, -0.437031, 0.109309, 0.130318, 0.130646, 0.123664, 0.127164, 0.132118, 0.080827, 0.087633, 0.093729, 0.35877, 0.127773, 0.122549, 0.123072, 0.131483, 0.084465, 0.10219, 0.079395, 0.0919, 0.382663, 0.120511, 0.119605, 0.122822]"
CC(=O)Nc1sc2c(c1Br)CCNC2,"[-0.481841, 0.646676, -0.590479, -0.426955, 0.088918, 0.001754, -0.026383, 0.01, -0.045935, -0.059937, -0.172537, 0.019666, -0.423582, 0.0043, 0.161222, 0.136349, 0.153613, 0.324413, 0.087933, 0.092439, 0.072896, 0.040258, 0.250208, 0.080905, 0.056098]"
CC(C(=O)N1CCNCC1)n1cc(N2CCCCCC2)ccc1=O,"[-0.371522, 0.041677, 0.438795, -0.539803, -0.161086, -0.052242, -0.00956, -0.439879, -0.013981, -0.070284, -0.073094, -0.080467, 0.101362, -0.192164, -0.032661, -0.147372, -0.114504, -0.121573, -0.155066, -0.024282, -0.102458, -0.252719, 0.470982, -0.600166, 0.128667, 0.12531, 0.117236, 0.090477, 0.066373, 0.08883, 0.078782, 0.06402, 0.248991, 0.062711, 0.074822, 0.092113, 0.074565, 0.115547, 0.068848, 0.05908, 0.066143, 0.071227, 0.06533, 0.06626, 0.064148, 0.065209, 0.069244, 0.077288, 0.083258, 0.058382, 0.120401, 0.138807]"
CN(C1=Nc2c(nc(N)[nH]c2=O)NC1)c1ccc(C(=O)O)cc1,"[-0.207066, -0.178812, 0.285482, -0.331871, -0.170974, 0.377038, -0.619972, 0.632822, -0.67907, -0.480963, 0.511643, -0.583396, -0.3207, -0.064914, 0.219506, -0.198404, -0.062519, -0.113754, 0.638171, -0.580197, -0.557071, -0.061038, -0.212314, 0.103395, 0.11836, 0.105785, 0.362222, 0.356126, 0.343383, 0.307241, 0.088261, 0.084498, 0.118108, 0.113937, 0.425115, 0.116271, 0.115671]"
CC(C)Oc1cccc(F)c1-c1csc(C(N)=O)c1,"[-0.41252, 0.307301, -0.413766, -0.276158, 0.266548, -0.258961, -0.038692, -0.273672, 0.27335, -0.152296, -0.175025, 0.094439, -0.214293, 0.122541, -0.13535, 0.614299, -0.697915, -0.583838, -0.174944, 0.125895, 0.116085, 0.122762, 0.040196, 0.113743, 0.123283, 0.128878, 0.122065, 0.109264, 0.137467, 0.161533, 0.350538, 0.343557, 0.133687]"
CN(C)C(=N)c1nn[nH]c1SCc1ccc(Cl)c(Cl)c1,"[-0.21962, -0.101165, -0.226364, 0.381766, -0.692758, -0.023265, -0.238993, -0.099527, -0.156247, 0.062993, -0.048902, -0.174771, 0.119206, -0.126308, -0.131092, 0.088622, -0.104869, 0.099452, -0.103834, -0.193565, 0.102862, 0.105117, 0.108243, 0.10482, 0.104916, 0.108544, 0.310363, 0.330773, 0.12015, 0.120456, 0.103249, 0.132504, 0.137243]"
O=C(Nc1ncc(Cc2cc(F)cc(F)c2)s1)c1ccc(=O)[nH]c1,"[-0.522357, 0.536263, -0.410767, 0.323298, -0.43075, -0.029235, -0.018255, -0.184172, 0.173146, -0.318467, 0.343295, -0.15722, -0.378673, 0.347333, -0.159793, -0.323956, 0.018991, -0.176319, -0.021049, -0.271706, 0.553641, -0.577401, -0.306039, 0.126099, 0.32495, 0.122389, 0.105631, 0.118602, 0.144949, 0.175493, 0.146467, 0.124055, 0.150702, 0.330766, 0.120092]"
CC(O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)O,"[-0.419361, 0.276696, -0.571224, -0.054814, -0.388177, 0.439787, -0.541106, 0.282179, -0.197619, 0.521208, -0.576111, -0.480836, 0.636712, -0.604594, -0.142819, -0.190439, -0.080382, -0.109192, 0.280893, -0.41224, -0.564336, 0.117992, 0.125935, 0.117213, 0.052029, 0.374931, 0.090106, 0.069786, 0.277005, 0.349728, 0.115209, 0.114078, 0.130177, 0.095573, 0.110031, 0.043136, 0.112401, 0.119097, 0.123057, 0.358289]"
S1CC2N=C(c3ccc(C(F)(F)F)cc3)NC(=O)C2C1,"[-0.148638, -0.187409, 0.165199, -0.46996, 0.370135, 0.014083, -0.114331, -0.073382, -0.129037, 0.762052, -0.254629, -0.255165, -0.246411, -0.076273, -0.101111, -0.466151, 0.579964, -0.518494, -0.155637, -0.149587, 0.11864, 0.107627, 0.071921, 0.12516, 0.119666, 0.124477, 0.123036, 0.326009, 0.118625, 0.115571, 0.104049]"
O=C1OC(C(Cl)(Cl)Cl)OC2=C1CCC2,"[-0.493853, 0.590347, -0.337026, 0.2745, 0.207359, -0.077933, -0.089665, -0.104362, -0.248893, 0.309103, -0.261194, -0.111512, -0.105691, -0.211635, 0.099473, 0.083837, 0.085528, 0.080335, 0.080216, 0.113519, 0.117549]"
COc1cc2c(cc1OC)C1(CC2)CN(CCN)C(=O)O1,"[-0.129472, -0.195639, 0.162171, -0.265834, 0.074613, -0.058817, -0.245061, 0.134899, -0.192356, -0.135197, 0.277223, -0.203724, -0.149271, -0.10973, -0.232638, -0.035565, 0.042518, -0.690337, 0.657801, -0.584281, -0.349777, 0.090934, 0.094583, 0.095065, 0.133228, 0.122505, 0.096728, 0.10877, 0.100166, 0.105542, 0.087415, 0.083266, 0.086317, 0.088378, 0.092602, 0.07983, 0.08189, 0.044953, 0.062356, 0.285952, 0.287997]"
COc1ccc(F)c(-c2nc(COc3cccnc3N)c(C)o2)c1,"[-0.130869, -0.2138, 0.2479, -0.20128, -0.196987, 0.254776, -0.151412, -0.102709, 0.36485, -0.456953, 0.032113, 0.038589, -0.262148, 0.088624, -0.141289, -0.194147, 0.092238, -0.437477, 0.350222, -0.64768, 0.220075, -0.40088, -0.215981, -0.208473, 0.111385, 0.095995, 0.095994, 0.12654, 0.143174, 0.09194, 0.07942, 0.13485, 0.115408, 0.080983, 0.335757, 0.296878, 0.14656, 0.141691, 0.13731, 0.138814]"
O=C(O)C(Sc1ccccc1)C(O)C1CCCC1,"[-0.528538, 0.677452, -0.549124, -0.198829, -0.104983, 0.057586, -0.135435, -0.086478, -0.096463, -0.085354, -0.133334, 0.211685, -0.556476, -0.047188, -0.147064, -0.115316, -0.112583, -0.153817, 0.424307, 0.12315, 0.121845, 0.112649, 0.108187, 0.111277, 0.118768, 0.060843, 0.351738, 0.048161, 0.065975, 0.073335, 0.061534, 0.05936, 0.058293, 0.060592, 0.078162, 0.066082]"
Cc1cc(-c2[nH]c(=O)[nH]c2-c2cc(C)sc2C)c(C)s1,"[-0.358723, 0.102144, -0.251017, -0.036747, 0.079526, -0.424551, 0.65944, -0.655499, -0.435999, 0.076911, -0.037476, -0.248623, 0.100252, -0.3577, -0.030535, 0.059425, -0.354437, 0.05847, -0.354039, -0.031205, 0.131289, 0.123236, 0.123419, 0.133465, 0.337523, 0.349989, 0.132284, 0.122841, 0.13141, 0.123006, 0.123519, 0.122334, 0.1197, 0.121352, 0.123482, 0.121537]"
CNCC#Cc1c(F)ccc2c1/C(=C/c1[nH]ccc1OC)C(=O)N2,"[-0.180578, -0.387252, 0.057565, -0.091146, -0.128612, -0.004743, 0.232478, -0.15843, -0.235075, -0.174227, 0.166825, -0.0377, -0.141213, -0.077362, 0.034157, -0.24469, 0.063473, -0.366877, 0.18914, -0.178455, -0.120291, 0.523271, -0.556135, -0.431911, 0.089277, 0.068566, 0.098596, 0.244064, 0.064186, 0.085644, 0.141467, 0.130437, 0.111242, 0.300336, 0.117665, 0.148221, 0.100554, 0.103181, 0.100363, 0.34399]"
CC(N)Cc1cn(C)c2cccc(Br)c12,"[-0.403124, 0.265147, -0.737529, -0.201571, -0.005662, -0.131009, 0.009592, -0.217727, 0.119265, -0.193069, -0.08675, -0.188336, 0.091349, -0.128465, -0.091489, 0.110364, 0.105362, 0.097686, 0.03324, 0.286501, 0.289581, 0.08293, 0.079637, 0.126687, 0.11012, 0.108702, 0.126983, 0.114529, 0.10792, 0.11914]"
C=C1CN2[C@H]3CC[C@@H]2[C@@H]1[C@H](c1ccc(Br)cc1)C3,"[-0.423532, 0.123161, -0.078768, -0.296186, 0.123397, -0.172958, -0.168027, 0.102527, -0.108959, -0.005924, 0.079216, -0.126364, -0.137274, 0.106143, -0.152605, -0.138608, -0.125266, -0.218797, 0.137447, 0.138146, 0.088426, 0.079313, 0.047643, 0.07853, 0.073385, 0.075338, 0.079767, 0.053916, 0.074771, 0.065312, 0.108831, 0.122603, 0.123431, 0.108666, 0.085728, 0.077572]"
CC(C)[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)ccc2O1,"[-0.363685, 0.067583, -0.359394, 0.176522, -0.311576, 0.364133, -0.568168, -0.362171, 0.723487, -0.558738, -0.557245, -0.092, -0.240622, 0.27923, -0.169573, -0.21237, -0.173769, 0.202888, -0.283862, 0.103624, 0.103993, 0.103529, 0.057723, 0.107927, 0.105604, 0.107091, 0.037424, 0.105699, 0.108788, 0.381623, 0.133337, 0.147884, 0.419808, 0.137556, 0.141072, 0.13665]"
CCOc1cccc(OC)c1-c1cc(C(=N)N)c(=O)[nH]n1,"[-0.37332, 0.118011, -0.248887, 0.25989, -0.27916, -0.032592, -0.281956, 0.250911, -0.199372, -0.130844, -0.220428, 0.196284, -0.111421, -0.11721, 0.514993, -0.752777, -0.685107, 0.485364, -0.576653, -0.176973, -0.200715, 0.110757, 0.11917, 0.119327, 0.059353, 0.071611, 0.122005, 0.10949, 0.119322, 0.098354, 0.110933, 0.09975, 0.138719, 0.303192, 0.340317, 0.325321, 0.314338]"
C1COC2(CCC3C2C2CCC4(OCCO4)C32)O1,"[0.043459, 0.041281, -0.353396, 0.45469, -0.253375, -0.156094, 0.009924, -0.180041, 0.010752, -0.157957, -0.249495, 0.438942, -0.349417, 0.045518, 0.044407, -0.359813, -0.172504, -0.364677, 0.060256, 0.065637, 0.074334, 0.056823, 0.101673, 0.100605, 0.068551, 0.074329, 0.068979, 0.086971, 0.068506, 0.074489, 0.069226, 0.101307, 0.100223, 0.057582, 0.067772, 0.057241, 0.069585, 0.083708]"
O=C(OCC)C1(C(=O)OCC)NN(C)c2ncccc2N1,"[-0.501797, 0.524702, -0.260139, 0.124973, -0.368682, 0.095923, 0.544393, -0.498488, -0.260306, 0.124428, -0.364358, -0.362271, -0.031404, -0.227217, 0.198961, -0.378921, 0.057307, -0.165718, -0.147194, 0.132491, -0.432077, 0.069065, 0.07228, 0.11855, 0.118199, 0.119387, 0.069515, 0.073426, 0.120197, 0.117784, 0.117903, 0.246712, 0.109581, 0.099303, 0.115395, 0.083789, 0.117854, 0.131483, 0.294974]"
NS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,"[-0.824423, 1.255567, -0.604449, -0.592565, -0.190386, -0.171211, -0.035162, -0.144487, 1.120893, -0.522214, -0.523953, -0.122992, -0.075166, -0.08534, -0.055066, -0.082851, -0.074362, -0.016153, 0.353926, 0.358817, 0.151031, 0.132165, 0.125543, 0.12188, 0.116043, 0.118501, 0.126101, 0.140315]"
CCOC(=O)C=C1CN(Cc2ccccc2)CCN1C,"[-0.366933, 0.126324, -0.314214, 0.613062, -0.592467, -0.516036, 0.256078, -0.106436, -0.18998, -0.069325, 0.084616, -0.154469, -0.09677, -0.112379, -0.09625, -0.139052, -0.056268, -0.048833, -0.055342, -0.221656, 0.112008, 0.112855, 0.110801, 0.057922, 0.05823, 0.128726, 0.079825, 0.105451, 0.05941, 0.088575, 0.101945, 0.101496, 0.102915, 0.101235, 0.103101, 0.08251, 0.057431, 0.07224, 0.083487, 0.117432, 0.106317, 0.112416]"
CCOC(=O)c1cnn(C2CCCN(C(=O)NCC3(CC)CC3)C2)c1,"[-0.364149, 0.124238, -0.297035, 0.591167, -0.547195, -0.197731, 0.004764, -0.300416, 0.143003, 0.084849, -0.179221, -0.136031, -0.010239, -0.274861, 0.62038, -0.589761, -0.462319, -0.00895, 0.12422, -0.117188, -0.320731, -0.268165, -0.264952, -0.068308, -0.067302, 0.113353, 0.113542, 0.115637, 0.060865, 0.063233, 0.13097, 0.075784, 0.083108, 0.091761, 0.086201, 0.089111, 0.055131, 0.075266, 0.290844, 0.080863, 0.06422, 0.070515, 0.067887, 0.100807, 0.097369, 0.102008, 0.11334, 0.113377, 0.112647, 0.112086, 0.073164, 0.088751, 0.140092]"
CC(=O)NC(C)(C(=O)N1CCCC(n2ccnc2C(C)C)C1)C1CC1,"[-0.472719, 0.641903, -0.612527, -0.482046, 0.211009, -0.409875, 0.433136, -0.518693, -0.166114, -0.019786, -0.143835, -0.190352, 0.10689, -0.059517, -0.154783, -0.056111, -0.442873, 0.246426, 0.048024, -0.353587, -0.354211, -0.083611, -0.087642, -0.219436, -0.235112, 0.148412, 0.133705, 0.151496, 0.296614, 0.119946, 0.127494, 0.137985, 0.067759, 0.068962, 0.099141, 0.082039, 0.088661, 0.094306, 0.074891, 0.132502, 0.115306, 0.05106, 0.109977, 0.113748, 0.104049, 0.115431, 0.105152, 0.109315, 0.104311, 0.076399, 0.090744, 0.117732, 0.109826, 0.114835, 0.113643]"
Cc1n[nH]c(=O)c2nn(-c3cccc(F)c3)c(C)c12,"[-0.400574, 0.256477, -0.273037, -0.222069, 0.482106, -0.563147, 0.032658, -0.290279, 0.099723, 0.178241, -0.192946, -0.043474, -0.228696, 0.321629, -0.156512, -0.286829, 0.181895, -0.392644, -0.174426, 0.129158, 0.134044, 0.128757, 0.310547, 0.129688, 0.118228, 0.14653, 0.161575, 0.142356, 0.134992, 0.136029]"
CCc1ccc(C(NCc2cccs2)C(N)=O)s1,"[-0.318997, -0.103242, 0.045036, -0.194255, -0.177145, -0.019558, -0.002431, -0.420682, -0.01834, 0.006035, -0.174526, -0.117076, -0.199039, 0.03759, 0.594921, -0.686607, -0.572653, 0.005517, 0.101545, 0.102186, 0.101675, 0.089218, 0.086417, 0.123723, 0.124895, 0.075288, 0.245663, 0.09254, 0.07914, 0.129877, 0.124943, 0.1488, 0.335809, 0.353736]"
COc1cc(C(F)(F)F)cc(C(F)(F)F)c1N,"[-0.132495, -0.195145, 0.156306, -0.205983, -0.156459, 0.768922, -0.261806, -0.247372, -0.261663, -0.087164, -0.267812, 0.78153, -0.261405, -0.240364, -0.26154, 0.244712, -0.622181, 0.104249, 0.102231, 0.113661, 0.129242, 0.118796, 0.343893, 0.337847]"
Cc1c(C(N)C2CCCCC2)oc2ccc(Br)cc12,"[-0.336535, -0.023303, 0.108886, 0.116838, -0.701066, -0.007506, -0.158608, -0.116881, -0.122313, -0.114261, -0.158648, -0.206613, 0.194512, -0.173033, -0.144959, 0.097853, -0.15212, -0.171355, -0.031531, 0.119494, 0.12123, 0.116803, 0.060575, 0.285978, 0.290251, 0.056901, 0.067036, 0.070046, 0.061812, 0.062233, 0.062461, 0.063351, 0.067489, 0.06498, 0.069553, 0.069128, 0.139765, 0.123053, 0.128505]"
CC1CC(C)CN(Cc2noc3ccc(C(=O)O)cc23)C1,"[-0.365256, 0.061811, -0.193818, 0.060525, -0.362133, -0.064951, -0.19986, -0.090775, 0.156048, -0.227659, -0.084882, 0.214823, -0.169455, -0.089151, -0.104123, 0.646333, -0.519902, -0.539528, -0.078619, -0.086407, -0.06671, 0.10507, 0.104726, 0.105019, 0.050103, 0.077222, 0.076997, 0.048806, 0.103796, 0.102302, 0.104518, 0.072235, 0.047098, 0.097177, 0.097525, 0.144061, 0.120109, 0.406508, 0.12136, 0.048385, 0.070672]"
N#Cc1cccc(C(F)(F)F)c1Br,"[-0.411284, 0.270388, 0.013143, -0.065582, -0.079512, -0.044439, -0.162343, 0.770961, -0.252512, -0.251727, -0.237731, 0.084245, -0.035316, 0.139524, 0.129263, 0.132924]"
CCCNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)o1,"[-0.327802, -0.092542, 0.04102, -0.535831, 1.138904, -0.558838, -0.57324, 0.015348, -0.152793, -0.192711, 0.188199, 0.134786, -0.220582, 0.013501, 0.751057, -0.230244, -0.240468, -0.233339, -0.015582, -0.19368, -0.123421, 0.102395, 0.105425, 0.105238, 0.074226, 0.073556, 0.05687, 0.078105, 0.305496, 0.164039, 0.163261, 0.179648]"
O1OCC2OC2C1(c1ccccc1)c1ccccc1,"[-0.173829, -0.15026, -0.015488, 0.077382, -0.302163, 0.013083, 0.152524, 0.019316, -0.137402, -0.092727, -0.1053, -0.093116, -0.132463, 0.029372, -0.131464, -0.093721, -0.100425, -0.095811, -0.122066, 0.087068, 0.109191, 0.090038, 0.093678, 0.103082, 0.104953, 0.103342, 0.105219, 0.110796, 0.11629, 0.106051, 0.104895, 0.107829, 0.112126]"
CCCCNC(=O)n1c(=O)[nH]c2cc(Cl)ccc12,"[-0.330811, -0.069835, -0.159701, 0.039152, -0.450779, 0.655707, -0.563263, -0.291017, 0.637192, -0.569537, -0.428427, 0.174449, -0.260447, 0.156596, -0.142396, -0.176965, -0.144033, 0.109132, 0.098846, 0.096578, 0.098963, 0.064895, 0.063865, 0.075774, 0.076143, 0.070326, 0.07663, 0.306885, 0.362717, 0.152966, 0.129905, 0.140492]"
CCC(C)NC(c1nnco1)c1cccc(C)c1C,"[-0.327712, -0.132622, 0.208761, -0.396215, -0.471317, 0.032621, 0.341226, -0.293142, -0.261203, 0.192612, -0.19354, -0.017105, -0.138106, -0.095682, -0.16445, 0.102961, -0.371987, 0.053439, -0.368215, 0.096306, 0.10111, 0.098949, 0.080794, 0.078679, 0.028667, 0.108029, 0.104998, 0.110467, 0.247181, 0.089805, 0.137289, 0.098096, 0.105798, 0.103808, 0.117784, 0.117388, 0.116811, 0.115373, 0.120916, 0.121427]"
O=C(N1CCC(O)CC1)C1(Cc2ccccc2)CC2CCC1C2,"[-0.535416, 0.45667, -0.205677, -0.019973, -0.209381, 0.275014, -0.589504, -0.237092, -0.00772, 0.021571, -0.221262, 0.120566, -0.148532, -0.094305, -0.112157, -0.096236, -0.151754, -0.213257, 0.031303, -0.15695, -0.162594, -0.010026, -0.211469, 0.063719, 0.072048, 0.08997, 0.097623, 0.020295, 0.375154, 0.085556, 0.091728, 0.071833, 0.083865, 0.095918, 0.081193, 0.109017, 0.103197, 0.102982, 0.102784, 0.105328, 0.077213, 0.077701, 0.054878, 0.067264, 0.06878, 0.07839, 0.073701, 0.063624, 0.087921, 0.076497]"
Cc1ncsc1CCS(=O)c1cc2c(cc1Cl)OCCO2,"[-0.378745, 0.211998, -0.367796, 0.006431, 0.025349, -0.058429, -0.117647, -0.254222, 0.547921, -0.595085, -0.116113, -0.196799, 0.145152, 0.173229, -0.25343, 0.140567, -0.096715, -0.224853, 0.013357, 0.010248, -0.233135, 0.136287, 0.122363, 0.123454, 0.138293, 0.09795, 0.106948, 0.111525, 0.120534, 0.138459, 0.157513, 0.083033, 0.100247, 0.101269, 0.080842]"
O=C1C2=C(c3c4c(c(C)cc3)[C@H](O)CO[C@]14OC)CCCC2(C)C,"[-0.392662, 0.353434, -0.126491, 0.060299, 0.011398, -0.105799, -0.051806, 0.136154, -0.379205, -0.157881, -0.122452, 0.182029, -0.555359, -0.01364, -0.318692, 0.293029, -0.280843, -0.119146, -0.164031, -0.118786, -0.178465, 0.220132, -0.387142, -0.387866, 0.119762, 0.124426, 0.117939, 0.11163, 0.107762, 0.06425, 0.383163, 0.095003, 0.06806, 0.105697, 0.081348, 0.085307, 0.088542, 0.092435, 0.073919, 0.072086, 0.078458, 0.076742, 0.114927, 0.112943, 0.106025, 0.112087, 0.107112, 0.104172]"
C=CCO[C@H]1[C@H](O)[C@@H](CO)O[C@@H]1N1CN=C2C(=O)N=C(N)N=C12,"[-0.309282, -0.076905, 0.062686, -0.294547, 0.06115, 0.13305, -0.560769, 0.098597, 0.049967, -0.54422, -0.326071, 0.227354, -0.171208, 0.07442, -0.267124, 0.06576, 0.540835, -0.52834, -0.655255, 0.641991, -0.618393, -0.569115, 0.339514, 0.138347, 0.128291, 0.099123, 0.087194, 0.061508, 0.071253, 0.066475, 0.384841, 0.057736, 0.08032, 0.060082, 0.375855, 0.072397, 0.114293, 0.116813, 0.357126, 0.354252]"
N#Cc1c(Cl)nsc1NC1COc2ccccc21,"[-0.454781, 0.30243, -0.216958, 0.286055, -0.054804, -0.409037, 0.158257, 0.184177, -0.322646, 0.114517, 0.000723, -0.245161, 0.23142, -0.215853, -0.069665, -0.13481, -0.104756, -0.093002, 0.311659, 0.082832, 0.088887, 0.089318, 0.135703, 0.111238, 0.105493, 0.118763]"
CCOCCC(=O)N1c2ccccc2CC1c1c[nH]c2ccccc12,"[-0.365069, 0.115619, -0.303961, 0.081854, -0.291913, 0.533667, -0.546274, -0.216155, 0.145418, -0.201329, -0.090432, -0.129221, -0.137248, 0.033344, -0.210208, 0.133117, -0.097584, -0.042603, -0.290668, 0.164783, -0.202869, -0.110714, -0.1327, -0.129737, -0.028769, 0.111298, 0.108626, 0.110975, 0.039963, 0.041433, 0.050252, 0.052058, 0.122902, 0.122783, 0.111241, 0.105805, 0.1016, 0.11239, 0.10095, 0.103844, 0.072473, 0.116356, 0.312536, 0.119139, 0.098628, 0.099806, 0.104593]"
CC(N)(CNc1ncc(C#N)cc1Cl)C1CC1,"[-0.405179, 0.309918, -0.719443, -0.096623, -0.344964, 0.324907, -0.397385, 0.096574, -0.024565, 0.276277, -0.456336, -0.111042, 0.013026, -0.055325, -0.075056, -0.218489, -0.243375, 0.120546, 0.115429, 0.115428, 0.292215, 0.293617, 0.081652, 0.068148, 0.287067, 0.106106, 0.144791, 0.077068, 0.106741, 0.103757, 0.108291, 0.106225]"
CCOC(=O)C1(C(F)(F)F)NC(c2ccccc2)CO1,"[-0.37352, 0.127786, -0.279917, 0.52925, -0.487428, 0.099268, 0.689995, -0.231865, -0.232866, -0.226472, -0.47112, 0.1075, 0.043447, -0.147173, -0.095055, -0.100011, -0.091902, -0.139967, 0.032377, -0.29228, 0.120048, 0.121625, 0.119901, 0.0686, 0.075103, 0.278889, 0.060328, 0.109837, 0.107671, 0.104767, 0.10818, 0.105441, 0.083018, 0.076545]"
Cc1ccccc1C(=O)C=c1sc(=Cc2ccsc2)c(=O)n1C,"[-0.378981, 0.140695, -0.165151, -0.094639, -0.109221, -0.121025, -0.073834, 0.459033, -0.485842, -0.391517, 0.191319, 0.022901, -0.123556, -0.07263, 0.091171, -0.156032, -0.186109, 0.122452, -0.230712, 0.479916, -0.504572, -0.083015, -0.204039, 0.118107, 0.120859, 0.126051, 0.109632, 0.10347, 0.105258, 0.106707, 0.134619, 0.127364, 0.133563, 0.157575, 0.158527, 0.118886, 0.119264, 0.133507]"
S(=O)(=O)(c1ccc(OC)cc1)C[C@H](CS)C,"[1.090353, -0.601111, -0.600727, -0.151063, -0.057019, -0.208151, 0.287297, -0.202994, -0.134711, -0.232447, -0.043624, -0.34106, 0.119132, -0.132249, -0.263484, -0.368884, 0.122382, 0.137408, 0.114673, 0.100247, 0.102087, 0.126338, 0.12071, 0.131048, 0.137647, 0.068509, 0.095093, 0.098314, 0.147202, 0.110403, 0.117725, 0.110952]"
S1C2=N/C(=C\c3c(O)cccc3)C(=O)N2C(N)=C1C#N,"[0.070619, 0.271858, -0.417375, 0.053152, -0.095681, -0.015576, 0.300782, -0.48365, -0.264067, -0.035921, -0.144454, -0.088812, 0.478261, -0.479361, -0.230062, 0.421115, -0.614394, -0.260177, 0.301024, -0.466668, 0.121733, 0.406193, 0.131215, 0.106322, 0.110281, 0.1069, 0.361105, 0.355637]"
CCOC(=O)CSc1nnc(-c2ccccc2)n1-n1cccc1,"[-0.365595, 0.125996, -0.29019, 0.638776, -0.528936, -0.29436, -0.007265, 0.167134, -0.293331, -0.283624, 0.20867, 0.013347, -0.111693, -0.086336, -0.083814, -0.09589, -0.107881, -0.023538, 0.107677, -0.116465, -0.171105, -0.175724, -0.108407, 0.118658, 0.117002, 0.116556, 0.068145, 0.066616, 0.153309, 0.161371, 0.104138, 0.107363, 0.106262, 0.110929, 0.113673, 0.135878, 0.132116, 0.13339, 0.137151]"
S(=O)(=O)(NC(=O)c1n(C)ccc1)c1ccc(C)cc1,"[1.203174, -0.566619, -0.566828, -0.583988, 0.546921, -0.528975, -0.05503, 0.082616, -0.224786, -0.068902, -0.205319, -0.201467, -0.141654, -0.063007, -0.154484, 0.194424, -0.384507, -0.153433, -0.064198, 0.312074, 0.119788, 0.11755, 0.120771, 0.125457, 0.131889, 0.132189, 0.125107, 0.122997, 0.125206, 0.125292, 0.131576, 0.122522, 0.123641]"
COC(=O)c1cc(OC)c2c(c1Br)OCO2,"[-0.122249, -0.247207, 0.588803, -0.524491, -0.081114, -0.24943, 0.175964, -0.182522, -0.137715, 0.055924, 0.124643, -0.032149, -0.069724, -0.238283, 0.233082, -0.224902, 0.105571, 0.10473, 0.11154, 0.129913, 0.103438, 0.115303, 0.103183, 0.078919, 0.078774]"
COc1cc(OC)c(OC)c2c1CCN(CCN)C2=O,"[-0.13164, -0.199686, 0.212031, -0.337941, 0.175692, -0.198893, -0.129185, 0.101083, -0.225736, -0.138713, -0.158689, -0.030765, -0.179365, -0.019353, -0.17402, -0.042724, 0.04372, -0.690384, 0.488471, -0.539178, 0.098926, 0.109983, 0.096542, 0.139692, 0.102012, 0.094968, 0.090187, 0.099244, 0.103682, 0.07805, 0.088708, 0.103758, 0.082765, 0.065937, 0.075184, 0.079896, 0.047672, 0.068722, 0.28552, 0.263828]"
OCC1OC(n2c(N3CCOCC3)nc3ccccc23)C(O)C1O,"[-0.550262, 0.046195, 0.117093, -0.3276, 0.244568, -0.207939, 0.400411, -0.227784, -0.071078, 0.044772, -0.298049, 0.039938, -0.060912, -0.527174, 0.156309, -0.168726, -0.125383, -0.11036, -0.175235, 0.100757, 0.139097, -0.552127, 0.138645, -0.562476, 0.379496, 0.062022, 0.056809, 0.058865, 0.062914, 0.081131, 0.076697, 0.079655, 0.052511, 0.08087, 0.052417, 0.071276, 0.094213, 0.122531, 0.102375, 0.100146, 0.102839, 0.072744, 0.385528, 0.053206, 0.389076]"
CC(=N)Nc1cccc(CNCc2cccc(C(C)=N)c2)c1,"[-0.45139, 0.547373, -0.822494, -0.432093, 0.234906, -0.20421, -0.074637, -0.177264, 0.099849, -0.029996, -0.422539, -0.027561, 0.093106, -0.168015, -0.090904, -0.155349, 0.011152, 0.409711, -0.425691, -0.681369, -0.179389, -0.250027, 0.148116, 0.134923, 0.151006, 0.314804, 0.307207, 0.121048, 0.108349, 0.109084, 0.068051, 0.055276, 0.247006, 0.057503, 0.085909, 0.11287, 0.110968, 0.116041, 0.142429, 0.128608, 0.14055, 0.302335, 0.104355, 0.130392]"
CC(=O)N1CCc2c(n(C(C)=O)c3ccccc23)C1C,"[-0.466125, 0.560521, -0.592143, -0.200798, -0.016296, -0.152692, -0.055892, 0.076751, -0.177151, 0.608077, -0.476134, -0.504114, 0.122856, -0.183599, -0.106082, -0.114932, -0.13463, -0.0162, 0.125035, -0.382367, 0.13942, 0.140607, 0.146936, 0.075805, 0.060433, 0.102469, 0.091014, 0.159675, 0.155345, 0.156614, 0.108302, 0.106539, 0.104563, 0.109831, 0.078194, 0.121619, 0.10978, 0.118767]"
CC(NC(=O)c1ccnc(N(C)C)c1)c1ccc2c(c1)CCC(=O)N2,"[-0.392028, 0.186634, -0.444017, 0.533322, -0.5524, 0.029346, -0.235107, 0.116032, -0.410103, 0.328346, -0.08928, -0.218695, -0.219404, -0.266394, 0.016894, -0.133167, -0.206922, 0.179543, 0.017837, -0.184433, -0.137844, -0.263142, 0.592309, -0.584404, -0.431161, 0.11567, 0.119684, 0.12474, 0.068563, 0.294481, 0.119021, 0.083222, 0.105151, 0.114141, 0.093748, 0.091675, 0.101987, 0.104507, 0.126011, 0.104759, 0.120798, 0.116721, 0.099787, 0.090696, 0.122593, 0.122421, 0.32786]"
Cn1c(C(C#N)c2nc(C#N)c(C#N)nc2Cl)nc2ccccc12,"[-0.223598, -0.025251, 0.254358, -0.115375, 0.284452, -0.407494, 0.186166, -0.264317, 0.154193, 0.246874, -0.348242, 0.177635, 0.254567, -0.339828, -0.278173, 0.228446, -0.003304, -0.466875, 0.151198, -0.151499, -0.111431, -0.091789, -0.183734, 0.080873, 0.121035, 0.121523, 0.137937, 0.155051, 0.125388, 0.105277, 0.106609, 0.119328]"
COP(=O)(CNC1(C(=O)O)CCCCCCCCCCC1)OC,"[-0.098135, -0.387802, 1.211582, -0.762413, -0.281278, -0.406079, 0.139496, 0.618674, -0.551854, -0.528965, -0.18658, -0.118478, -0.126064, -0.125466, -0.118514, -0.119026, -0.121933, -0.120948, -0.126499, -0.107644, -0.207191, -0.393091, -0.089478, 0.106845, 0.098763, 0.097326, 0.129212, 0.089254, 0.250937, 0.4183, 0.079765, 0.095304, 0.077152, 0.067024, 0.065071, 0.070852, 0.063791, 0.06633, 0.062172, 0.065907, 0.063638, 0.061024, 0.056318, 0.062612, 0.063554, 0.060301, 0.054592, 0.059897, 0.065669, 0.077048, 0.088185, 0.078454, 0.10366, 0.099404, 0.109322]"
CC(CO)(CO)NC1c2ccccc2C2(CCNCC2)C1O,"[-0.411224, 0.205756, 0.047608, -0.534168, 0.034142, -0.537879, -0.466263, 0.052725, -0.002659, -0.136507, -0.109216, -0.102022, -0.13966, 0.022386, 0.049838, -0.202154, 0.021556, -0.469991, 0.027494, -0.191976, 0.161508, -0.525892, 0.124684, 0.114952, 0.117602, 0.077468, 0.047491, 0.367604, 0.065949, 0.056747, 0.379658, 0.248587, 0.064188, 0.099551, 0.103016, 0.101545, 0.103946, 0.071213, 0.076071, 0.061475, 0.046325, 0.23686, 0.057309, 0.057771, 0.072875, 0.073964, 0.045866, 0.333882]"
O=P(O)(O)C(CC1CCCCN1)P(=O)(O)O,"[-0.795179, 1.37279, -0.667901, -0.683225, -0.545583, -0.165954, 0.155866, -0.167723, -0.111416, -0.143227, 0.030368, -0.487269, 1.371779, -0.798837, -0.686753, -0.671328, 0.445577, 0.461773, 0.172999, 0.084782, 0.091133, 0.042234, 0.070717, 0.075626, 0.070764, 0.066689, 0.06792, 0.076867, 0.038206, 0.047253, 0.258767, 0.4687, 0.453585]"
CN1C[C@@H](OS(C)(=O)=O)C[C@H]1c1cccnc1,"[-0.225034, -0.182535, -0.110244, 0.229684, -0.411077, 1.302969, -0.535856, -0.60774, -0.6044, -0.236549, 0.08232, 0.014155, -0.081758, -0.142711, 0.082755, -0.346882, 0.037146, 0.105116, 0.098613, 0.077184, 0.065417, 0.085983, 0.048698, 0.206006, 0.197385, 0.198167, 0.110723, 0.107112, 0.040273, 0.10958, 0.115587, 0.083564, 0.08635]"
O=C1OC(NCc2ccccc2F)c2ccccc21,"[-0.528323, 0.575416, -0.353231, 0.280742, -0.457069, -0.000708, -0.042828, -0.120737, -0.121119, -0.068561, -0.232924, 0.252539, -0.15809, 0.008525, -0.114443, -0.069738, -0.100611, -0.066834, -0.108202, 0.074744, 0.266951, 0.06395, 0.083399, 0.114266, 0.107183, 0.110169, 0.141192, 0.117868, 0.11302, 0.114764, 0.118688]"
CC(C)(C)c1nc2cc(Cl)cnc2n1C(C)(C)C(=O)O,"[-0.383456, 0.206588, -0.376065, -0.386994, 0.290656, -0.452859, 0.127995, -0.173075, 0.093421, -0.130517, 0.018472, -0.314988, 0.209447, -0.163382, 0.2116, -0.400624, -0.409799, 0.604837, -0.547772, -0.52286, 0.108615, 0.120027, 0.118973, 0.10983, 0.111462, 0.112044, 0.118328, 0.107186, 0.121808, 0.150558, 0.103113, 0.122172, 0.129657, 0.131032, 0.13748, 0.131044, 0.141941, 0.424106]"
O=C(O)C1C=CCCC1C(=O)Nc1cccc(Cl)c1,"[-0.559102, 0.670003, -0.547581, -0.119603, -0.140607, -0.101589, -0.111478, -0.138272, -0.113125, 0.550573, -0.555386, -0.407811, 0.264478, -0.208732, -0.047145, -0.195519, 0.18054, -0.137755, -0.276493, 0.429962, 0.113458, 0.104268, 0.097821, 0.083421, 0.087587, 0.0918, 0.078742, 0.089789, 0.315003, 0.112068, 0.114742, 0.129566, 0.146378]"
CNc1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2,"[-0.170425, -0.237725, 0.087163, -0.115793, -0.022677, -0.066353, -0.105255, -0.096857, -0.174328, 0.125629, -0.089375, -0.213762, 0.419085, -0.557903, 0.394155, -0.499041, -0.078638, -0.085386, -0.109611, -0.077743, -0.140295, 0.067183, 0.092295, 0.111276, 0.113755, 0.297496, 0.110466, 0.111967, 0.11748, 0.115087, 0.131966, 0.116539, 0.109991, 0.10633, 0.106716, 0.106591]"
Cc1ccc(F)c(S(=O)(=O)NC(CCO)C(C)C)c1,"[-0.373106, 0.148877, -0.102388, -0.216427, 0.301286, -0.144432, -0.227372, 1.182829, -0.571596, -0.5892, -0.583365, 0.158849, -0.237165, 0.124205, -0.558984, 0.069677, -0.36688, -0.358703, -0.122997, 0.120986, 0.122862, 0.120694, 0.116625, 0.148076, 0.313122, 0.054061, 0.079568, 0.096167, 0.072002, 0.036361, 0.365614, 0.051412, 0.105346, 0.109179, 0.104881, 0.111321, 0.105536, 0.102923, 0.130157]"
CN(C)c1nsc(NCC2COc3ccccc3C2)n1,"[-0.212934, -0.108934, -0.213057, 0.471746, -0.53255, 0.047481, 0.335035, -0.34685, -0.004415, -0.029859, 0.03411, -0.255287, 0.20841, -0.215934, -0.088905, -0.138663, -0.13368, -0.017218, -0.183536, -0.553136, 0.104628, 0.109147, 0.092046, 0.111657, 0.106628, 0.09403, 0.307452, 0.074033, 0.078508, 0.07847, 0.078472, 0.069763, 0.126554, 0.105437, 0.102118, 0.109018, 0.093077, 0.097137]"
O=C(O)CCC(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,"[-0.570226, 0.703237, -0.564705, -0.257198, -0.243634, 0.516136, -0.544982, -0.173411, -0.023989, -0.153585, -0.072254, 0.096651, -0.328658, 0.174515, -0.200052, -0.104823, -0.13037, -0.129905, -0.038382, -0.09925, 0.72711, -0.248838, -0.247204, -0.239327, 0.42715, 0.12942, 0.131036, 0.117452, 0.122238, 0.088598, 0.073746, 0.088963, 0.10037, 0.316352, 0.122732, 0.100501, 0.099374, 0.10504, 0.130175]"
CCN(CC1COc2ccccc2O1)S(N)(=O)=O,"[-0.361831, 0.042388, -0.331567, -0.070247, 0.142818, -0.018919, -0.236741, 0.141732, -0.201853, -0.114255, -0.112978, -0.200357, 0.144313, -0.263248, 1.299182, -0.783731, -0.604011, -0.597273, 0.115484, 0.108485, 0.117382, 0.071324, 0.082557, 0.107419, 0.088882, 0.060698, 0.094714, 0.083664, 0.133095, 0.104461, 0.102692, 0.132785, 0.360442, 0.362494]"
N#CC(C(=O)c1oc2ccccc2c(=O)c1Cl)c1ccccn1,"[-0.423784, 0.313565, -0.183447, 0.413659, -0.348209, 0.11204, -0.148336, 0.24717, -0.191115, -0.042195, -0.108508, -0.067909, -0.121483, 0.393523, -0.469292, -0.091895, -0.032205, 0.232781, -0.173809, -0.02612, -0.143535, 0.106064, -0.366128, 0.151392, 0.143571, 0.112872, 0.119167, 0.124163, 0.133627, 0.119845, 0.124003, 0.090529]"
Cc1nc(C)c(I)c(=O)[nH]1,"[-0.450304, 0.505757, -0.502662, 0.349459, -0.39749, -0.247293, -0.04435, 0.554242, -0.570678, -0.40754, 0.158076, 0.157638, 0.14264, 0.144774, 0.119244, 0.144431, 0.344055]"
C=CCN(C(C)C)S(=O)(=O)c1cc(C(=O)O)n(C)c1,"[-0.342168, -0.0435, -0.016313, -0.350015, 0.226167, -0.397225, -0.38009, 1.136969, -0.601795, -0.585676, -0.192439, -0.143208, -0.081784, 0.622761, -0.514481, -0.540657, 0.102796, -0.253676, -0.032933, 0.132, 0.134396, 0.095201, 0.095116, 0.079723, 0.058347, 0.110198, 0.117957, 0.119709, 0.107854, 0.120213, 0.114021, 0.154086, 0.406042, 0.11932, 0.143224, 0.133975, 0.145887]"
CCC(C)NC(=O)c1cccc(-n2c(C)nc3cccnc23)c1,"[-0.322152, -0.139199, 0.217321, -0.388675, -0.447677, 0.526811, -0.564089, -0.02521, -0.127531, -0.071092, -0.160687, 0.199374, -0.164608, 0.398206, -0.424955, -0.492042, 0.108616, -0.101061, -0.172709, 0.083219, -0.38282, 0.238274, -0.184673, 0.103241, 0.098499, 0.101557, 0.072851, 0.075172, 0.0609, 0.115398, 0.110033, 0.113978, 0.290252, 0.111799, 0.115167, 0.123141, 0.149406, 0.153616, 0.142392, 0.127499, 0.11928, 0.087481, 0.125698]"
NC(c1cc(OC(F)(F)F)cc(Cl)c1O)C(F)(F)F,"[-0.67218, 0.003489, -0.016063, -0.214143, 0.258976, -0.398381, 0.964303, -0.260833, -0.251916, -0.261696, -0.232909, 0.041477, -0.091941, 0.208301, -0.460232, 0.706755, -0.256261, -0.24889, -0.240825, 0.304415, 0.307936, 0.115802, 0.139594, 0.158052, 0.397172]"
O=C1N2C(=N/C1=C\c1ccccc1)NC(=O)C(N1CCCCC1)=C2N,"[-0.47534, 0.474073, -0.261469, 0.494329, -0.513422, 0.068908, -0.145729, 0.102576, -0.114711, -0.102221, -0.086153, -0.101737, -0.135079, -0.429797, 0.510432, -0.53056, -0.23852, -0.17495, -0.015335, -0.157301, -0.113563, -0.141738, -0.026807, 0.401187, -0.618119, 0.114565, 0.101916, 0.107665, 0.104443, 0.107128, 0.110885, 0.345679, 0.045601, 0.067528, 0.072125, 0.079742, 0.064452, 0.059123, 0.069663, 0.076622, 0.058142, 0.054504, 0.345343, 0.345922]"
COC1C(O)C2OC(C)(C)OC2C2OC(C)(C)OC12,"[-0.131547, -0.259831, 0.083036, 0.140496, -0.545835, 0.057884, -0.369393, 0.548034, -0.465247, -0.464876, -0.355866, 0.085015, 0.084186, -0.35831, 0.545101, -0.462306, -0.465206, -0.35961, 0.074344, 0.085083, 0.082354, 0.096469, 0.073552, 0.061486, 0.379885, 0.053325, 0.134875, 0.133205, 0.134958, 0.136629, 0.133494, 0.132212, 0.061784, 0.06084, 0.132757, 0.134284, 0.131985, 0.133246, 0.135253, 0.134568, 0.057686]"
CCCNS(=O)(=O)c1ccccc1SCCO,"[-0.325085, -0.094292, 0.036986, -0.537961, 1.162022, -0.55655, -0.576892, -0.131377, -0.078659, -0.079673, -0.062259, -0.113293, 0.073519, -0.142666, -0.179935, 0.146675, -0.584967, 0.102602, 0.100378, 0.102999, 0.071939, 0.072348, 0.057664, 0.080792, 0.318549, 0.109333, 0.118114, 0.117809, 0.117464, 0.119072, 0.109238, 0.03425, 0.056094, 0.355759]"
Nc1n[nH]cc1S(=O)(=O)NC(CO)c1ccccc1,"[-0.658293, 0.407334, -0.401316, -0.083505, 0.032062, -0.367124, 1.217109, -0.589895, -0.60799, -0.575187, 0.108315, 0.060179, -0.545542, 0.05202, -0.13612, -0.09505, -0.09937, -0.087092, -0.143092, 0.332674, 0.342225, 0.32033, 0.139675, 0.297183, 0.049522, 0.070731, 0.060866, 0.372395, 0.107472, 0.105699, 0.102171, 0.10234, 0.109273]"
Cn1nnc(CN)c1-c1ccc(I)cc1,"[-0.249289, 0.1592, -0.175202, -0.281299, 0.048313, 0.032573, -0.677063, -0.019023, 0.054603, -0.113816, -0.117515, 0.068801, -0.103954, -0.117335, -0.107189, 0.139789, 0.128554, 0.120611, 0.073024, 0.083066, 0.284111, 0.280617, 0.122241, 0.124519, 0.124837, 0.116825]"
CC1(C)N=C(Nc2cccc(Cl)c2)N=C(N)N1,"[-0.436202, 0.508004, -0.435703, -0.574504, 0.555277, -0.395134, 0.276998, -0.214509, -0.053095, -0.209153, 0.176832, -0.151693, -0.284326, -0.698108, 0.641809, -0.703859, -0.512764, 0.128856, 0.117924, 0.122841, 0.116518, 0.123026, 0.122108, 0.305137, 0.108904, 0.109564, 0.123303, 0.138729, 0.339615, 0.344463, 0.30914]"
Cc1cc(C)n2nc(CCN3CCOCC3)nc2c1C(=O)O,"[-0.379323, 0.202797, -0.295568, 0.256045, -0.404325, 0.092437, -0.398117, 0.370669, -0.228439, -0.018309, -0.210972, -0.071282, 0.049131, -0.311648, 0.046405, -0.078517, -0.51866, 0.275478, -0.226704, 0.688961, -0.556954, -0.534716, 0.135256, 0.128695, 0.1298, 0.141012, 0.141598, 0.142576, 0.144426, 0.108542, 0.115216, 0.07574, 0.045667, 0.061807, 0.071475, 0.048497, 0.073798, 0.046823, 0.06301, 0.089162, 0.066188, 0.422323]"
O=c1c(Br)cccn1CCC1CCCCN1,"[-0.557585, 0.444253, -0.054873, -0.102456, -0.060895, -0.204298, 0.03737, -0.051343, -0.033929, -0.209813, 0.164932, -0.177591, -0.121108, -0.147692, 0.021189, -0.465008, 0.133068, 0.130205, 0.11198, 0.100364, 0.081641, 0.094288, 0.081216, 0.022265, 0.078494, 0.078543, 0.068543, 0.065743, 0.072114, 0.071469, 0.060294, 0.031471, 0.237149]"
OC(c1ccc(Br)cc1)C12CN3CN(CN(C3)C1)C2,"[-0.549465, 0.166787, 0.020282, -0.113396, -0.136695, 0.111204, -0.145694, -0.138646, -0.118618, 0.020004, -0.074678, -0.277145, 0.055475, -0.274824, 0.05244, -0.273922, 0.053951, -0.08185, -0.073974, 0.381269, 0.037289, 0.115837, 0.124299, 0.125114, 0.116772, 0.079401, 0.072113, 0.077335, 0.068115, 0.077843, 0.07178, 0.073255, 0.06911, 0.072475, 0.069682, 0.078563, 0.068511]"
O=C1N(O)C2N(c3c1cccc3)C(=O)c1c2cccc1,"[-0.497617, 0.453671, -0.090637, -0.415739, 0.15885, -0.247127, 0.203077, -0.140215, -0.066786, -0.120548, -0.047293, -0.17949, 0.496417, -0.48908, -0.092256, 0.023441, -0.121737, -0.068696, -0.097293, -0.074715, 0.393776, 0.07942, 0.119069, 0.113085, 0.109677, 0.134046, 0.119946, 0.112237, 0.11281, 0.119708]"
COc1cc(C2CC(=O)Oc3n[nH]c(-c4ccccc4)c32)ccc1O,"[-0.120434, -0.203546, 0.157873, -0.258715, 0.061937, 0.032899, -0.315575, 0.645951, -0.513366, -0.267653, 0.292712, -0.368528, -0.14698, 0.113319, 0.040401, -0.11423, -0.085576, -0.094374, -0.090128, -0.132735, -0.20773, -0.145801, -0.222855, 0.199456, -0.482135, 0.096454, 0.093028, 0.091623, 0.126439, 0.07741, 0.143355, 0.141758, 0.312356, 0.107805, 0.105483, 0.10106, 0.102619, 0.106135, 0.102005, 0.124954, 0.393327]"
s1c([N+]([O-])=O)c(SCC(=O)NC2C(C)CCCC2)cc1,"[0.14117, -0.09189, 0.59323, -0.409105, -0.380413, 0.023951, 0.055879, -0.292644, 0.573831, -0.586457, -0.445444, 0.137444, 0.0303, -0.364459, -0.154, -0.122593, -0.112792, -0.182897, -0.159292, -0.115418, 0.154594, 0.141963, 0.297127, 0.034484, 0.049625, 0.112844, 0.103855, 0.108081, 0.073126, 0.066641, 0.070718, 0.048268, 0.066778, 0.067992, 0.068024, 0.084641, 0.144786, 0.16805]"
CC(O)(CN1CCc2ccccc21)c1cccs1,"[-0.434994, 0.351862, -0.572647, -0.104574, -0.147079, -0.018387, -0.174953, 0.024708, -0.146867, -0.144826, -0.09535, -0.211016, 0.130114, -0.071266, -0.177561, -0.121032, -0.207664, 0.077517, 0.125089, 0.122076, 0.125458, 0.378093, 0.088708, 0.080671, 0.073903, 0.058651, 0.090048, 0.091075, 0.107612, 0.098912, 0.102116, 0.1113, 0.124378, 0.118941, 0.146985]"
CCN1CCOCC1C(=O)NCC1(Cc2ccccc2)CCC1,"[-0.360491, 0.015462, -0.226498, -0.073257, 0.040664, -0.29082, 0.029076, -0.05366, 0.517372, -0.557561, -0.404505, -0.029584, 0.136572, -0.225013, 0.123025, -0.152093, -0.092681, -0.114775, -0.094398, -0.157895, -0.197592, -0.120652, -0.196483, 0.115881, 0.098241, 0.108054, 0.067739, 0.061251, 0.083935, 0.054665, 0.054307, 0.075166, 0.077598, 0.061668, 0.050773, 0.279538, 0.06812, 0.091983, 0.080707, 0.084265, 0.103899, 0.099009, 0.1026, 0.100353, 0.106259, 0.08865, 0.074276, 0.069891, 0.072498, 0.074424, 0.080039]"
[O-][N+](=O)c1ccc(C2OCC3=CCOC(=O)C23C(=O)OCC)cc1,"[-0.398557, 0.582125, -0.396032, 0.048473, -0.113805, -0.121031, 0.055014, 0.134881, -0.29036, 0.026524, 0.029714, -0.186752, 0.078379, -0.267844, 0.572671, -0.490138, -0.193715, 0.579893, -0.487621, -0.277654, 0.123027, -0.367858, -0.095256, -0.110645, 0.130751, 0.116105, 0.079063, 0.079981, 0.084293, 0.141173, 0.0933, 0.074339, 0.074607, 0.073029, 0.120151, 0.123693, 0.117558, 0.127167, 0.131355]"
ClCCN(c1c(=O)n(C)c(=O)[nH]c1)CCCl,"[-0.193955, -0.052584, -0.052292, -0.183312, -0.082892, 0.45269, -0.50468, -0.173639, -0.209733, 0.621527, -0.585495, -0.372701, 0.061704, -0.048197, -0.047786, -0.201491, 0.106122, 0.097201, 0.086125, 0.072065, 0.125161, 0.118547, 0.125653, 0.340809, 0.133172, 0.074702, 0.083533, 0.103592, 0.106156]"
CC(C)Cn1nccc1I,"[-0.359651, 0.106748, -0.364066, -0.090318, 0.144402, -0.319266, 0.002437, -0.271949, 0.040378, -0.035469, 0.104404, 0.109326, 0.107139, 0.054026, 0.110611, 0.101342, 0.099168, 0.097283, 0.085293, 0.123928, 0.154234]"
CC(C)c1nnsc1C(=O)N1CCN2CCNC(=O)C2C1,"[-0.360752, 0.079947, -0.355976, 0.122641, -0.118697, -0.171029, 0.16774, -0.175532, 0.494191, -0.516059, -0.174091, -0.054884, -0.054936, -0.220133, -0.062914, 0.009237, -0.420419, 0.529062, -0.571682, -0.021679, -0.064881, 0.11052, 0.106382, 0.116206, 0.065585, 0.112001, 0.112136, 0.114579, 0.086319, 0.084255, 0.09146, 0.057719, 0.060799, 0.091114, 0.07876, 0.061026, 0.317491, 0.073915, 0.107504, 0.093074]"
CC(C)=CCN1c2ccccc2[C@]2(CC=C(C)C)CCN[C@H]12,"[-0.379594, 0.186699, -0.374306, -0.233325, 0.003497, -0.207631, 0.143564, -0.207948, -0.094537, -0.155015, -0.128317, -0.042317, 0.079499, -0.160033, -0.202413, 0.182178, -0.375537, -0.377403, -0.189932, 0.031877, -0.4907, 0.183949, 0.113176, 0.113491, 0.111495, 0.115575, 0.109409, 0.118342, 0.09554, 0.058942, 0.078997, 0.104975, 0.100667, 0.098173, 0.105023, 0.08703, 0.076551, 0.090208, 0.114833, 0.114699, 0.116612, 0.111289, 0.110389, 0.112176, 0.08771, 0.083981, 0.049972, 0.042832, 0.251771, 0.033889]"
COCC(C)(C)CNC(=O)[C@@]12CC[C@@](C)([C@@H](O)C1)C2(C)C,"[-0.135616, -0.241276, 0.014614, 0.17054, -0.382336, -0.382656, -0.025565, -0.422321, 0.522584, -0.540074, -0.034506, -0.165831, -0.175268, 0.079706, -0.36819, 0.222302, -0.559073, -0.261269, 0.152186, -0.381663, -0.37427, 0.07641, 0.0782, 0.096629, 0.052006, 0.04344, 0.099756, 0.11237, 0.107476, 0.106397, 0.109369, 0.108064, 0.070942, 0.077969, 0.282415, 0.077449, 0.081506, 0.078368, 0.085297, 0.107328, 0.103019, 0.10924, 0.027061, 0.372587, 0.084112, 0.09267, 0.106569, 0.100967, 0.116729, 0.11364, 0.105697, 0.104303]"
O=C1NC(c2ccccc2O)Nc2sc3c(c21)CCC3,"[-0.579357, 0.566019, -0.492975, 0.294362, -0.120228, -0.103489, -0.135286, -0.068718, -0.252649, 0.283934, -0.494046, -0.403875, 0.184623, -0.013836, -0.059971, 0.050505, -0.266289, -0.14589, -0.106022, -0.138418, 0.325582, 0.058448, 0.10647, 0.107123, 0.107156, 0.12738, 0.404285, 0.301325, 0.082902, 0.082967, 0.072778, 0.071646, 0.076483, 0.077061]"
CCCn1cc(S(=O)(=O)NC2(C)CCC2)c(C)n1,"[-0.32496, -0.098611, -0.060168, 0.18413, -0.052921, -0.303223, 1.215837, -0.571824, -0.607629, -0.621399, 0.350957, -0.419644, -0.232029, -0.125997, -0.211855, 0.264853, -0.397831, -0.376547, 0.102653, 0.106951, 0.104781, 0.075113, 0.080188, 0.100059, 0.091628, 0.141455, 0.315199, 0.114452, 0.122922, 0.117444, 0.090391, 0.092091, 0.072841, 0.072532, 0.089012, 0.090879, 0.136649, 0.13482, 0.136798]"
CC(C)C1Nc2ncccc2-n2cnc(C3CC3)c21,"[-0.361759, 0.065939, -0.358649, 0.095437, -0.422425, 0.314057, -0.425172, 0.096113, -0.182941, -0.114445, 0.035459, -0.020517, 0.08297, -0.430526, 0.108054, -0.047706, -0.220973, -0.224468, -0.017516, 0.106088, 0.10301, 0.112281, 0.056777, 0.106347, 0.104713, 0.101317, 0.072792, 0.290956, 0.084616, 0.117424, 0.12667, 0.113775, 0.085681, 0.114088, 0.11013, 0.107595, 0.114805]"
Cc1ccc2ncc(C(=O)Nc3ccc(SC(F)F)nc3)n2c1,"[-0.370603, 0.108786, -0.119704, -0.184275, 0.285706, -0.449009, 0.010088, -0.114335, 0.509116, -0.516017, -0.413826, 0.196496, -0.123193, -0.160581, 0.204517, -0.158489, 0.426359, -0.203599, -0.205132, -0.333939, 0.000255, 0.051608, -0.07006, 0.12535, 0.124304, 0.124006, 0.124907, 0.144437, 0.123536, 0.300207, 0.135547, 0.135377, 0.062218, 0.102889, 0.127057]"
ON=Cc1[n+](CCC[n+]2c(C=NO)cccc2)cccc1,"[-0.352011, -0.077968, -0.069237, 0.20346, 0.07695, -0.054503, -0.17851, -0.049946, 0.074911, 0.204541, -0.070471, -0.07604, -0.352234, -0.13604, 0.03664, -0.102649, 0.0579, 0.05513, -0.099093, 0.036291, -0.142664, 0.411315, 0.142124, 0.119586, 0.109764, 0.100666, 0.101914, 0.119431, 0.108296, 0.141297, 0.411525, 0.161299, 0.152055, 0.161935, 0.146602, 0.146903, 0.160665, 0.152422, 0.167744]"
CS(=O)(=O)c1cnn2cc(CN3CCCCC(N)C3)cnc12,"[-0.523082, 1.204399, -0.627149, -0.627296, -0.316986, 0.061878, -0.313778, 0.152332, -0.021991, -0.00885, -0.073164, -0.176678, -0.029435, -0.139726, -0.10905, -0.173058, 0.19803, -0.727756, -0.08773, 0.104501, -0.349811, 0.259437, 0.196304, 0.177225, 0.177433, 0.140692, 0.14381, 0.090246, 0.070749, 0.055844, 0.061707, 0.065112, 0.065958, 0.064341, 0.060171, 0.075573, 0.079487, 0.01398, 0.281935, 0.281437, 0.050489, 0.075532, 0.09694]"
Oc1ccc2c(c1)C13CCCCC1(O)C(C2)N(CC1CC1)CC3,"[-0.509136, 0.320307, -0.27314, -0.118575, 0.028487, 0.041994, -0.272674, 0.053457, -0.175549, -0.120397, -0.114612, -0.224916, 0.257808, -0.545667, 0.030513, -0.211777, -0.208487, -0.04304, -0.017924, -0.241632, -0.249583, -0.022139, -0.174969, 0.394191, 0.123532, 0.106974, 0.126431, 0.081103, 0.075058, 0.06813, 0.065638, 0.067847, 0.065384, 0.089345, 0.079501, 0.371809, 0.040557, 0.07361, 0.087167, 0.0482, 0.064922, 0.081381, 0.10645, 0.105216, 0.106516, 0.109425, 0.03726, 0.058127, 0.081661, 0.076216]"
CN1CCN(C(=N)Cc2c(Cl)cccc2Cl)CC1,"[-0.233321, -0.185957, -0.042463, -0.04231, -0.229787, 0.448438, -0.695842, -0.2688, 0.006963, 0.104902, -0.096829, -0.167313, -0.055997, -0.165697, 0.111259, -0.095918, -0.040641, -0.049641, 0.077511, 0.095534, 0.099898, 0.065041, 0.05842, 0.069543, 0.059367, 0.302255, 0.117644, 0.109593, 0.130861, 0.116514, 0.128274, 0.058628, 0.06828, 0.058595, 0.082997]"
Cc1nnc(NC(c2ccccc2)c2ccccn2)c(C#N)c1C,"[-0.391439, 0.169067, -0.198858, -0.245625, 0.325409, -0.375713, 0.058275, 0.049366, -0.138738, -0.090628, -0.106032, -0.093441, -0.130439, 0.207736, -0.183955, -0.030716, -0.157465, 0.098985, -0.35371, -0.135044, 0.3028, -0.439208, 0.114094, -0.370333, 0.130054, 0.126016, 0.126269, 0.27364, 0.079267, 0.104833, 0.104139, 0.102531, 0.102252, 0.102649, 0.130507, 0.115991, 0.119876, 0.090393, 0.130283, 0.138182, 0.138728]"
O=C(c1c[nH]c(Cn2cncn2)nc1=O)N1CCCC1c1ccco1,"[-0.565346, 0.495857, -0.250822, 0.122801, -0.303836, 0.411208, -0.152281, 0.140004, 0.094186, -0.417563, 0.158081, -0.342822, -0.510115, 0.551468, -0.529779, -0.185248, -0.018386, -0.138025, -0.164328, 0.074262, 0.162762, -0.247216, -0.206699, 0.004516, -0.153098, 0.134183, 0.31247, 0.140299, 0.133092, 0.14647, 0.126208, 0.077606, 0.067466, 0.088656, 0.07765, 0.093463, 0.089136, 0.077282, 0.154777, 0.139655, 0.112006]"
Cc1ocnc1C1C(N)CCCN1C(=O)OC(C)(C)C,"[-0.394804, 0.209583, -0.198648, 0.195263, -0.393065, 0.013573, 0.048831, 0.180371, -0.717339, -0.193219, -0.136643, -0.000715, -0.254334, 0.66823, -0.591428, -0.360549, 0.45272, -0.436484, -0.42242, -0.433063, 0.135305, 0.139181, 0.133304, 0.118754, 0.075345, 0.051184, 0.282981, 0.28161, 0.080288, 0.079019, 0.081419, 0.06912, 0.06721, 0.059555, 0.123364, 0.128943, 0.122767, 0.122063, 0.118668, 0.121444, 0.12269, 0.12236, 0.127563]"
C#CCC12OC3C(O)C4CC3C1C4C(=O)N2C(C)(C)C,"[-0.405195, 0.072256, -0.217914, 0.359909, -0.319854, 0.12407, 0.15947, -0.518435, -0.068589, -0.190541, -0.062792, -0.128431, -0.144014, 0.513509, -0.56353, -0.322568, 0.390509, -0.420659, -0.403369, -0.413872, 0.247336, 0.127174, 0.123874, 0.061994, 0.035792, 0.377788, 0.078738, 0.088672, 0.095904, 0.076312, 0.10232, 0.106212, 0.119049, 0.118788, 0.108677, 0.11992, 0.106349, 0.12017, 0.123591, 0.113828, 0.107551]"
O=S1(=O)NC(C2CCCN2)Nc2ccccc21,"[-0.592624, 1.200593, -0.594138, -0.598344, 0.258976, 0.106484, -0.174438, -0.130707, 0.027434, -0.449807, -0.456206, 0.271458, -0.213472, -0.051341, -0.147809, -0.055644, -0.241257, 0.324844, 0.042651, 0.040636, 0.085444, 0.085651, 0.078834, 0.072986, 0.044316, 0.046848, 0.262001, 0.294293, 0.124596, 0.109281, 0.111901, 0.116562]"
O=C1N2N(C(=O)C1c1c(OC)cc(C)cc1C#C)CCOCC2,"[-0.502508, 0.476265, -0.132557, -0.132598, 0.478246, -0.503471, -0.241153, -0.044177, 0.22683, -0.195155, -0.12949, -0.292878, 0.195153, -0.373553, -0.220512, 0.085208, 0.010295, -0.333443, -0.075985, 0.039209, -0.300382, 0.042045, -0.07718, 0.1617, 0.099637, 0.112007, 0.099983, 0.126054, 0.123014, 0.12249, 0.122389, 0.119033, 0.241993, 0.078791, 0.112373, 0.081471, 0.064919, 0.080487, 0.062568, 0.113535, 0.079346]"
CC(C)C(C)CC(=O)C(C#N)c1nnc2n1CCCCC2,"[-0.36727, 0.093221, -0.364524, 0.05847, -0.367582, -0.313313, 0.512371, -0.427824, -0.194048, 0.308114, -0.431276, 0.213894, -0.274057, -0.328159, 0.271031, -0.104998, -0.004277, -0.146824, -0.135089, -0.116842, -0.195962, 0.108196, 0.105436, 0.104923, 0.044044, 0.10368, 0.100288, 0.10597, 0.05572, 0.110029, 0.104251, 0.105764, 0.122743, 0.113038, 0.154375, 0.082855, 0.084612, 0.086812, 0.093823, 0.072624, 0.077554, 0.083954, 0.0719, 0.107372, 0.11498]"
O=C(O)c1nnc(-c2c(F)cccc2Br)o1,"[-0.500818, 0.600918, -0.520754, 0.212159, -0.205221, -0.265937, 0.368617, -0.178892, 0.308502, -0.134732, -0.221138, -0.016099, -0.15908, 0.118586, -0.070889, -0.189557, 0.444244, 0.15012, 0.126582, 0.13339]"
CC(C)Oc1ccc(C(C(=O)O)[N+]2=CCCC2)cc1,"[-0.417954, 0.309387, -0.414928, -0.284625, 0.302044, -0.217953, -0.11356, -0.011872, -0.078041, 0.643183, -0.524476, -0.50284, 0.077446, 0.19342, -0.186462, -0.132077, -0.047509, -0.110415, -0.205537, 0.11605, 0.128016, 0.131943, 0.04716, 0.132727, 0.115908, 0.126764, 0.127305, 0.112392, 0.127912, 0.442064, 0.143587, 0.14001, 0.141591, 0.104982, 0.105304, 0.108207, 0.114614, 0.116075, 0.140158]"
COC(=O)c1sc(N2CCCC2)c(S(=O)(=O)C(C)C)c1N,"[-0.118362, -0.26562, 0.569611, -0.571357, -0.346311, -0.010078, 0.172671, -0.073085, -0.019219, -0.135926, -0.144035, -0.011738, -0.388116, 1.069324, -0.613344, -0.583125, -0.031627, -0.352848, -0.347757, 0.35063, -0.599058, 0.097667, 0.104461, 0.09684, 0.076475, 0.077869, 0.090224, 0.08084, 0.091258, 0.082143, 0.099257, 0.071209, 0.094687, 0.123783, 0.111913, 0.122581, 0.120617, 0.117322, 0.126797, 0.335736, 0.327689]"
COc1cc(C)c(Cl)c(C)c1CCOC(=O)CN,"[-0.130388, -0.197322, 0.208101, -0.30893, 0.127555, -0.365722, -0.006502, -0.126922, 0.075274, -0.368571, -0.064159, -0.17725, 0.07202, -0.281913, 0.585464, -0.55056, -0.090632, -0.667596, 0.097136, 0.097661, 0.108604, 0.122101, 0.118928, 0.123774, 0.118267, 0.116028, 0.116934, 0.118886, 0.097379, 0.094882, 0.07344, 0.071581, 0.107359, 0.107365, 0.291896, 0.285833]"
O=C1O[C@@](C2=CC(C)(C)C[C@H]2CC(=O)C)(C)CC1,"[-0.552866, 0.635904, -0.325943, 0.323432, -0.048643, -0.184284, 0.24225, -0.383762, -0.383296, -0.214763, 0.031024, -0.303503, 0.566111, -0.501572, -0.476263, -0.42364, -0.204846, -0.277396, 0.120401, 0.106432, 0.106015, 0.109183, 0.106616, 0.107126, 0.106266, 0.087441, 0.084337, 0.049188, 0.10607, 0.108849, 0.13813, 0.14614, 0.154172, 0.126657, 0.126775, 0.127798, 0.10212, 0.093739, 0.133413, 0.135188]"
CC1CCN(CCC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)CC1,"[-0.364165, 0.08576, -0.182046, -0.025359, -0.211783, -0.029903, -0.157735, -0.152244, -0.021698, -0.036656, -0.147202, -0.120759, -0.120239, -0.15356, 0.012979, -0.167926, -0.147396, 0.594305, -0.54955, -0.322511, 0.22978, -0.397686, -0.091421, -0.031614, -0.182983, 0.100029, 0.102863, 0.099289, 0.041971, 0.075617, 0.076212, 0.064255, 0.035182, 0.062666, 0.043436, 0.068754, 0.072394, 0.072153, 0.069895, 0.05593, 0.051406, 0.071023, 0.070703, 0.064187, 0.06561, 0.065562, 0.065087, 0.06788, 0.065716, 0.053828, 0.078562, 0.090882, 0.105479, 0.046215, 0.119053, 0.125567, 0.120187, 0.071805, 0.064082, 0.036868, 0.076249, 0.075016]"
CC(C)Oc1c(OC2CC2)ccnc1NS(C)(=O)=O,"[-0.41475, 0.283996, -0.39716, -0.263351, -0.006479, 0.217741, -0.217598, 0.163124, -0.263024, -0.269314, -0.317815, 0.112547, -0.418935, 0.3228, -0.557141, 1.299144, -0.528918, -0.583739, -0.611372, 0.112699, 0.121012, 0.127849, 0.035199, 0.116376, 0.117458, 0.118666, 0.072918, 0.120418, 0.133377, 0.125593, 0.132655, 0.133846, 0.089261, 0.329764, 0.196672, 0.189934, 0.176551]"
S1/C(=C(\CC)C)C(=O)N=C1N1CCN(C(=O)C)CC1,"[-0.099252, -0.195017, 0.211412, -0.129162, -0.316804, -0.386978, 0.557315, -0.501418, -0.548878, 0.313109, -0.09487, -0.043674, -0.041304, -0.196322, 0.570945, -0.580587, -0.478091, -0.047196, -0.050447, 0.081314, 0.090266, 0.107856, 0.101417, 0.109118, 0.13248, 0.117286, 0.137118, 0.10994, 0.08673, 0.10402, 0.078503, 0.148064, 0.145908, 0.151475, 0.096918, 0.077269, 0.097006, 0.084534]"
O=C1Nc2ccc(Cl)cc2NC2CCNCC12,"[-0.575455, 0.546344, -0.413544, 0.110476, -0.161563, -0.201698, 0.162955, -0.14923, -0.28562, 0.181686, -0.416477, 0.165278, -0.200349, 0.032179, -0.44783, -0.005408, -0.182408, 0.31573, 0.125475, 0.127864, 0.141693, 0.292348, 0.045693, 0.097615, 0.09728, 0.053163, 0.04031, 0.250429, 0.062743, 0.081793, 0.108528]"
CCN1CC2(CCN(S(=O)(=O)C3CC3)CC2)C2(CCNC2=O)C1,"[-0.351247, 0.017314, -0.210039, -0.093208, 0.10167, -0.198187, 0.009136, -0.326954, 1.142333, -0.588014, -0.585508, -0.192703, -0.194272, -0.19246, -0.000382, -0.209733, -0.03033, -0.19094, 0.032152, -0.419507, 0.521379, -0.56493, -0.060419, 0.103691, 0.107033, 0.104177, 0.062575, 0.040887, 0.053863, 0.081501, 0.094169, 0.08312, 0.061633, 0.068982, 0.14071, 0.122578, 0.125671, 0.126463, 0.126095, 0.089199, 0.060598, 0.08455, 0.095788, 0.092333, 0.092327, 0.053972, 0.067651, 0.314424, 0.064243, 0.066615]"
Cc1c(-c2ccccc2)nc2ccccc2c1C(N)=O,"[-0.370756, 0.063539, 0.18258, 0.040229, -0.132864, -0.091543, -0.1072, -0.090253, -0.131655, -0.401689, 0.201574, -0.159904, -0.083911, -0.093362, -0.134727, 0.004946, -0.100468, 0.615647, -0.696557, -0.567158, 0.12556, 0.128931, 0.119564, 0.112553, 0.104849, 0.104748, 0.105076, 0.112218, 0.120755, 0.109127, 0.110162, 0.103299, 0.343137, 0.353553]"
Cc1cc(C2(C(=O)N3CCNCC3)CC2)c(C)n1C(C)C,"[-0.388196, 0.165988, -0.32848, -0.090937, 0.0288, 0.477461, -0.56248, -0.189946, -0.047167, -0.009496, -0.433312, -0.008339, -0.059394, -0.246087, -0.232276, 0.124397, -0.383058, -0.110436, 0.222098, -0.391024, -0.389281, 0.11858, 0.114745, 0.138544, 0.136081, 0.090113, 0.068196, 0.056359, 0.073113, 0.209757, 0.063171, 0.069987, 0.066989, 0.063165, 0.1175, 0.11964, 0.118268, 0.117489, 0.114797, 0.12606, 0.117765, 0.054223, 0.119597, 0.110583, 0.11702, 0.117708, 0.117998, 0.113717]"
CC1(C)[C@H]2CC[C@]1(C)c1nc(SCC(=O)N3CCCC3)nnc12,"[-0.377067, 0.165879, -0.389314, -0.100102, -0.15259, -0.184294, 0.078892, -0.367937, 0.197344, -0.367733, 0.291266, -0.027935, -0.274966, 0.515722, -0.585691, -0.160236, -0.009963, -0.136184, -0.13399, -0.020025, -0.267028, -0.184333, 0.119197, 0.111243, 0.115672, 0.11898, 0.114894, 0.113003, 0.119123, 0.100253, 0.0876, 0.086399, 0.092432, 0.094224, 0.116616, 0.114768, 0.119923, 0.143559, 0.11866, 0.069507, 0.074709, 0.082914, 0.076151, 0.076774, 0.083896, 0.061608, 0.07818]"
COc1ccc(NC(=O)CC(C#N)C(C)C)cc1OC,"[-0.132663, -0.23263, 0.133717, -0.174954, -0.187093, 0.226463, -0.435225, 0.583952, -0.576672, -0.295949, -0.022231, 0.304241, -0.470236, 0.103635, -0.373791, -0.366462, -0.286768, 0.167146, -0.229908, -0.131524, 0.092293, 0.105556, 0.091649, 0.134265, 0.123378, 0.325874, 0.117056, 0.127102, 0.108635, 0.058119, 0.113252, 0.109764, 0.113024, 0.116815, 0.103449, 0.114655, 0.150831, 0.093262, 0.091862, 0.10611]"
COc1cc(N)cnc1Oc1ccccc1C(C)C,"[-0.127829, -0.183834, 0.1444, -0.30285, 0.266497, -0.670551, -0.063661, -0.360842, 0.238501, -0.256592, 0.207616, -0.215647, -0.087273, -0.129676, -0.131025, -0.017267, 0.100592, -0.359641, -0.359729, 0.103282, 0.09658, 0.095977, 0.147334, 0.325778, 0.334046, 0.098008, 0.121788, 0.105659, 0.101182, 0.101157, 0.057157, 0.104291, 0.101524, 0.103438, 0.101438, 0.104746, 0.105427]"
CC[N+]1=C(C=CN(C)C)c2cccc3cccc1c23,"[-0.35906, 0.027328, -0.048977, 0.20909, -0.316984, 0.098874, 0.09268, -0.236274, -0.244314, -0.023942, -0.072668, -0.08894, -0.092171, 0.088562, -0.136986, -0.070815, -0.14836, 0.116199, -0.064163, 0.128832, 0.120954, 0.115552, 0.092927, 0.088949, 0.118517, 0.10238, 0.125899, 0.126101, 0.139924, 0.127741, 0.132864, 0.12589, 0.11352, 0.116853, 0.125912, 0.122716, 0.117141, 0.128247]"
[O-][N+](=O)c1n(CC(=O)C)c(C)nc1Nc1ccccc1,"[-0.45793, 0.565331, -0.445471, -0.080888, -0.073124, -0.16944, 0.552701, -0.472426, -0.477497, 0.404752, -0.428239, -0.493988, 0.326409, -0.339813, 0.243225, -0.193421, -0.079823, -0.125976, -0.079808, -0.203555, 0.12738, 0.125413, 0.152444, 0.164415, 0.147013, 0.161084, 0.150878, 0.146952, 0.301694, 0.113715, 0.108038, 0.101299, 0.106426, 0.12223]"
N#Cc1oc2ccccc2c1NS(=O)(=O)c1ccccc1,"[-0.41111, 0.247718, 0.025129, -0.184324, 0.231126, -0.190277, -0.068633, -0.120463, -0.100297, -0.091373, 0.165808, -0.508926, 1.17985, -0.542739, -0.543221, -0.124682, -0.073676, -0.085475, -0.056418, -0.084658, -0.075956, 0.141213, 0.109738, 0.112923, 0.114602, 0.326041, 0.127863, 0.119689, 0.11297, 0.119842, 0.127713]"
Clc1c(C)c2c(cc1C)CCC2=NNC(=S)N,"[-0.111579, 0.009287, 0.107334, -0.370357, -0.087898, 0.083939, -0.224085, 0.119169, -0.372268, -0.155461, -0.198851, 0.188042, -0.200556, -0.234008, 0.464726, -0.563468, -0.656422, 0.122822, 0.109729, 0.123348, 0.118486, 0.12021, 0.120092, 0.123899, 0.094019, 0.093967, 0.100643, 0.10294, 0.274686, 0.357965, 0.339649]"
S(/C(Nc1cc2c(cc1)OCCO2)=C/[N+]([O-])=O)C,"[-0.004677, 0.236601, -0.336127, 0.19836, -0.269872, 0.155516, 0.144175, -0.178843, -0.184259, -0.23673, 0.010725, 0.013802, -0.236435, -0.350459, 0.637008, -0.467108, -0.460696, -0.35724, 0.310638, 0.153976, 0.136442, 0.128629, 0.09803, 0.080008, 0.080478, 0.097264, 0.139374, 0.146838, 0.147253, 0.167332]"
Cc1ccc(CNc2nc(-c3cccs3)nn2S(C)(=O)=O)cc1,"[-0.378717, 0.158982, -0.160615, -0.149599, 0.06025, -0.002127, -0.40719, 0.467578, -0.529806, 0.320541, -0.054943, -0.132417, -0.119275, -0.185507, 0.08455, -0.36986, -0.187035, 1.25029, -0.532671, -0.580531, -0.547557, -0.135104, -0.162292, 0.117847, 0.119397, 0.118252, 0.108846, 0.108589, 0.071963, 0.085868, 0.302102, 0.135602, 0.129017, 0.154369, 0.203417, 0.214061, 0.201535, 0.112195, 0.109996]"
CC1=C(Cc2cn(CC3(CO)CCOCC3)nn2)C(C)(C)CCC1,"[-0.367135, 0.0797, -0.034286, -0.190885, 0.147678, -0.186661, 0.154656, -0.115502, 0.098481, 0.055031, -0.534124, -0.222067, 0.078731, -0.307978, 0.077042, -0.228843, -0.167322, -0.264588, 0.19583, -0.385717, -0.382772, -0.177057, -0.124244, -0.158889, 0.109372, 0.107908, 0.103502, 0.09297, 0.098278, 0.150959, 0.098527, 0.101386, 0.06985, 0.059174, 0.366687, 0.077153, 0.083315, 0.046789, 0.066831, 0.061742, 0.044405, 0.076965, 0.090624, 0.10152, 0.100494, 0.107041, 0.106696, 0.107863, 0.099768, 0.076465, 0.072771, 0.065431, 0.067917, 0.073668, 0.074851]"
Cc1cc(-n2cnnc2)ncc1C=CC1CCCCC1,"[-0.372112, 0.178499, -0.287104, 0.316034, -0.049157, 0.077758, -0.265855, -0.266832, 0.095538, -0.389906, 0.065671, 5e-06, -0.160408, -0.103737, 0.025563, -0.153058, -0.127121, -0.124267, -0.124571, -0.153844, 0.123938, 0.124227, 0.129929, 0.139463, 0.13314, 0.132191, 0.093735, 0.106827, 0.097976, 0.057699, 0.069157, 0.072711, 0.067305, 0.066298, 0.064482, 0.066197, 0.066457, 0.065471, 0.07195, 0.069751]"
CCC(C(=O)O)N(CCC(=O)O)S(C)(=O)=O,"[-0.326026, -0.109475, 0.003099, 0.646602, -0.567223, -0.540517, -0.349475, -0.004395, -0.313256, 0.709555, -0.562252, -0.5618, 1.213175, -0.525331, -0.601504, -0.57062, 0.111274, 0.11264, 0.109677, 0.087555, 0.087263, 0.076786, 0.434448, 0.077646, 0.086926, 0.134418, 0.131624, 0.424391, 0.190189, 0.205143, 0.189463]"
CC(C)(C)Sc1cc(C(=O)O)sc1C(=O)O,"[-0.395569, 0.294112, -0.397849, -0.38764, -0.183229, 0.042821, -0.116182, -0.144896, 0.659697, -0.543979, -0.546782, 0.187625, -0.186216, 0.66451, -0.497626, -0.524146, 0.116877, 0.122602, 0.117519, 0.119105, 0.114758, 0.122239, 0.125426, 0.118801, 0.121595, 0.147146, 0.433938, 0.415343]"
C=CCN(CC=C)c1nc(C(F)(F)F)cc(=O)[nH]1,"[-0.318354, -0.064717, -0.036188, -0.174713, -0.034331, -0.043061, -0.325292, 0.499517, -0.482033, 0.11261, 0.733915, -0.238668, -0.240765, -0.243127, -0.356831, 0.599782, -0.563766, -0.440654, 0.140974, 0.142302, 0.09777, 0.106565, 0.090754, 0.096689, 0.090885, 0.099146, 0.13597, 0.137235, 0.164089, 0.314297]"
Cc1cc(C)nc(-n2nc(C)c(Oc3ccccc3O)c2C)n1,"[-0.410544, 0.376771, -0.346131, 0.386034, -0.412224, -0.48333, 0.470134, 0.028854, -0.354851, 0.180755, -0.371259, 0.010157, -0.176751, 0.144033, -0.206901, -0.116783, -0.098376, -0.245207, 0.223609, -0.482434, 0.120189, -0.373968, -0.457976, 0.135062, 0.135208, 0.13348, 0.14058, 0.135396, 0.13602, 0.136344, 0.133678, 0.126926, 0.13778, 0.119325, 0.10759, 0.102075, 0.127282, 0.399335, 0.132305, 0.129177, 0.128638]"
COc1ccc(C(O)c2cccs2)c(O)c1OC,"[-0.130518, -0.188873, 0.175466, -0.269811, -0.094872, -0.097043, 0.220766, -0.556262, -0.049695, -0.17245, -0.116834, -0.1983, 0.060673, 0.192181, -0.464545, -0.005054, -0.21802, -0.13222, 0.09992, 0.108192, 0.097366, 0.11985, 0.111736, 0.058401, 0.376079, 0.129146, 0.119659, 0.150606, 0.388188, 0.102597, 0.09085, 0.09282]"
Cc1nc2cc(C(=O)O)ccc2n1C1(c2ccccc2)CC1,"[-0.421189, 0.394807, -0.503873, 0.146276, -0.140404, -0.093106, 0.644175, -0.576333, -0.545629, -0.096959, -0.175471, 0.108335, -0.155785, 0.197657, 0.023143, -0.127101, -0.091814, -0.099451, -0.094156, -0.137238, -0.261592, -0.269519, 0.153335, 0.139735, 0.140931, 0.13131, 0.42016, 0.11642, 0.118474, 0.102888, 0.107307, 0.105266, 0.106044, 0.104179, 0.132312, 0.134037, 0.128197, 0.13463]"
COc1ccc(-c2cnn3cnnc(O)c23)cc1OC,"[-0.134664, -0.184688, 0.142736, -0.221847, -0.130887, 0.065295, -0.040103, -0.020247, -0.302373, 0.167613, 0.086883, -0.20804, -0.348974, 0.410165, -0.446525, -0.040693, -0.24742, 0.154156, -0.203553, -0.130488, 0.110845, 0.097462, 0.098432, 0.12225, 0.106595, 0.136599, 0.134619, 0.418255, 0.12954, 0.091087, 0.094959, 0.093011]"
COC(=O)CC1Oc2ccccc2N(Cc2cncs2)C1=O,"[-0.129261, -0.259574, 0.634978, -0.535108, -0.340164, 0.118651, -0.251928, 0.174102, -0.195926, -0.089315, -0.110617, -0.167743, 0.063995, -0.16347, -0.039597, -0.026503, -0.035432, -0.310373, 0.013085, 0.057048, 0.448795, -0.505988, 0.103506, 0.111637, 0.103065, 0.141528, 0.14841, 0.080228, 0.133881, 0.105339, 0.110226, 0.116435, 0.110795, 0.116046, 0.127669, 0.141576]"
CC(C)(C)OC(=O)N1[C@H](C(=O)O)[C@H]2CC[C@@H]1C[C@@H]2F,"[-0.441156, 0.454557, -0.439341, -0.421303, -0.356286, 0.676087, -0.590883, -0.27447, -0.019509, 0.634844, -0.567716, -0.53013, -0.092258, -0.140302, -0.180822, 0.137506, -0.270563, 0.241203, -0.22013, 0.127802, 0.123475, 0.130251, 0.124192, 0.121868, 0.12878, 0.121375, 0.121221, 0.120373, 0.097967, 0.43207, 0.094274, 0.084154, 0.084374, 0.083211, 0.08615, 0.071494, 0.100997, 0.11326, 0.033385]"
COc1c(C)c(OC)c(OC)c2c1CCNC2C,"[-0.129189, -0.238255, 0.119375, -0.039491, -0.342308, 0.072117, -0.224291, -0.13256, 0.091513, -0.194174, -0.13241, -0.100107, -0.034624, -0.179229, 0.01665, -0.47072, 0.191778, -0.386757, 0.087613, 0.102421, 0.085152, 0.120878, 0.110304, 0.119319, 0.103939, 0.092375, 0.091335, 0.088588, 0.092977, 0.100298, 0.083279, 0.086551, 0.063926, 0.0657, 0.24246, 0.041168, 0.115138, 0.109437, 0.109823]"
CCC(C#N)(c1cccc(Cl)c1)N1CCNCC1,"[-0.320229, -0.160179, 0.140199, 0.276843, -0.435457, 0.053432, -0.143584, -0.062113, -0.160255, 0.168852, -0.136868, -0.189492, -0.244637, -0.05084, -0.017061, -0.443157, 0.011835, -0.048412, 0.112719, 0.11156, 0.103424, 0.094371, 0.091573, 0.115265, 0.110602, 0.127759, 0.129858, 0.071948, 0.065392, 0.055602, 0.080026, 0.241836, 0.053631, 0.062878, 0.076048, 0.056633]"
O=C(N[C@H]1CN2CCC1CC2)[C@](O)(c1cccs1)C1CCCC1,"[-0.577683, 0.465282, -0.420946, 0.10293, -0.094302, -0.239157, -0.021974, -0.179616, -0.016667, -0.183278, -0.023086, 0.192634, -0.528179, -0.058785, -0.133112, -0.114197, -0.195805, 0.06553, -0.023574, -0.155508, -0.114044, -0.118816, -0.13785, 0.304963, 0.044989, 0.072245, 0.084621, 0.065357, 0.066415, 0.07893, 0.076596, 0.058987, 0.074488, 0.085909, 0.066635, 0.067709, 0.376635, 0.122444, 0.122552, 0.149703, 0.054203, 0.060153, 0.073626, 0.059604, 0.065026, 0.063753, 0.061445, 0.087821, 0.065397]"
Cc1nc2sc3c(N4CCOCC4)ncnc3c2c2c1CCCC2,"[-0.404405, 0.291317, -0.413703, 0.16772, 0.018256, -0.170358, 0.323868, -0.18155, -0.066294, 0.031245, -0.296811, 0.038423, -0.071143, -0.425616, 0.240512, -0.392945, 0.225729, -0.126171, 0.114045, -0.061302, -0.146157, -0.126097, -0.11945, -0.166819, 0.129831, 0.13054, 0.129814, 0.079995, 0.093074, 0.052358, 0.078971, 0.055445, 0.079616, 0.084716, 0.079816, 0.084531, 0.08274, 0.081856, 0.074859, 0.071621, 0.07211, 0.073178, 0.092741, 0.089895]"
Brc1cc(C(=O)OC2CS(=O)SC2)ccc1,"[-0.122736, 0.114067, -0.138558, -0.047261, 0.579472, -0.51419, -0.305337, 0.239347, -0.297987, 0.527742, -0.550332, -0.127808, -0.211698, -0.092696, -0.071578, -0.113259, 0.130163, 0.065243, 0.144219, 0.158536, 0.125915, 0.138879, 0.121105, 0.120803, 0.127948]"
COc1ccnc(Oc2ccc(Cl)cc2)c1C(N)=O,"[-0.132814, -0.18772, 0.304018, -0.324952, 0.150206, -0.442561, 0.427908, -0.235447, 0.251028, -0.172707, -0.141302, 0.140712, -0.148382, -0.144711, -0.173206, -0.324639, 0.647945, -0.70353, -0.576904, 0.114828, 0.103509, 0.106222, 0.135186, 0.098128, 0.145521, 0.128746, 0.134325, 0.140243, 0.348504, 0.331844]"
Cc1cccc(C(N)C(C)(C)c2ccccc2)c1C,"[-0.364571, 0.093967, -0.174408, -0.113969, -0.139005, 0.006255, 0.124388, -0.686113, 0.145918, -0.382555, -0.379959, 0.056358, -0.148582, -0.095467, -0.114952, -0.097144, -0.144906, 0.049656, -0.366809, 0.115731, 0.114258, 0.112766, 0.101633, 0.100792, 0.099633, 0.020352, 0.284937, 0.273087, 0.10341, 0.110376, 0.111324, 0.114169, 0.108951, 0.103761, 0.102396, 0.101507, 0.100227, 0.101592, 0.107038, 0.117074, 0.111163, 0.115723]"
O=C(O)Cc1n[nH]c(Cl)c1Cc1ccccn1,"[-0.547366, 0.710919, -0.561016, -0.326196, 0.158716, -0.320232, -0.15367, 0.144193, -0.059471, -0.105463, -0.19474, 0.262091, -0.192591, -0.03595, -0.167041, 0.097133, -0.402397, 0.422441, 0.151868, 0.148465, 0.324503, 0.110153, 0.106518, 0.121639, 0.111062, 0.115932, 0.0805]"
NCC1(CO)CC1c1cc(Cl)c2c(c1)OCCCO2,"[-0.687543, 0.022436, 0.041028, 0.078509, -0.54031, -0.291001, -0.102765, 0.126234, -0.258949, 0.082285, -0.110565, 0.060604, 0.190374, -0.270521, -0.237283, 0.071462, -0.209898, 0.072552, -0.25958, 0.275646, 0.282241, 0.061662, 0.067276, 0.043052, 0.067358, 0.348531, 0.12015, 0.121197, 0.097574, 0.128137, 0.134332, 0.075697, 0.070188, 0.094299, 0.102925, 0.075217, 0.05745]"
Cn1ccsc1=NC(=O)c1cc(F)c(F)c(F)c1F,"[-0.20549, -0.019102, -0.037151, -0.251598, 0.029652, 0.300313, -0.525718, 0.589477, -0.511773, -0.131745, -0.194736, 0.18617, -0.12482, 0.096888, -0.093451, 0.084462, -0.094559, 0.180185, -0.105752, 0.117594, 0.119245, 0.127322, 0.138861, 0.171817, 0.15391]"
CCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CC(C(=O)O)S3,"[-0.326688, -0.125617, 0.188735, -0.382796, -0.235011, 0.098063, -0.160786, -0.079115, -0.115043, -0.100142, -0.023771, 0.226334, -0.44417, 0.302263, -0.144543, 0.472138, -0.511514, -0.203204, -0.014585, -0.157345, 0.645053, -0.508406, -0.534012, -0.020796, 0.098765, 0.088835, 0.10273, 0.065636, 0.07159, 0.116039, 0.1062, 0.115383, 0.097175, 0.097741, 0.111422, 0.10284, 0.10697, 0.102712, 0.106224, 0.113486, 0.126562, 0.424647]"
CC1COc2c(cc(Cl)cc2C(F)(F)F)NC1=O,"[-0.34397, -0.086486, 0.043167, -0.225549, 0.162152, 0.150748, -0.234832, 0.154996, -0.125244, -0.156171, -0.204381, 0.783989, -0.244171, -0.255569, -0.254034, -0.411091, 0.545692, -0.540613, 0.117398, 0.115291, 0.114855, 0.110769, 0.098189, 0.0797, 0.149685, 0.138249, 0.317231]"
Cc1cc(C)c(C(=O)N2CCOC(C3CCCO3)C2)c(C)c1,"[-0.373238, 0.171242, -0.248577, 0.153893, -0.373859, -0.179609, 0.503396, -0.5426, -0.171366, -0.070069, 0.042068, -0.291702, 0.100727, 0.135149, -0.189082, -0.153679, 0.071839, -0.322109, -0.104771, 0.155095, -0.382132, -0.244246, 0.118401, 0.116017, 0.117138, 0.110654, 0.113855, 0.120672, 0.124701, 0.070822, 0.083832, 0.047484, 0.083764, 0.064395, 0.04738, 0.085245, 0.090352, 0.079144, 0.081429, 0.041282, 0.056697, 0.10033, 0.083025, 0.124861, 0.118718, 0.119656, 0.113773]"
CN1C2=Nc3n(C)c4ccccc4[n+]3CN2c2ccccc21,"[-0.208572, -0.028833, 0.413007, -0.550646, 0.41574, -0.031257, -0.206899, 0.083863, -0.164399, -0.087091, -0.082621, -0.172616, 0.094907, -0.142155, 0.131959, -0.140998, 0.097268, -0.172194, -0.083778, -0.087684, -0.162664, 0.082063, 0.132594, 0.127661, 0.138588, 0.128456, 0.12995, 0.139807, 0.133245, 0.120441, 0.116225, 0.134506, 0.097588, 0.096674, 0.132459, 0.119968, 0.120563, 0.134874]"
C[C@@](O)(c1ccc(F)c(C(=N)N)c1)C(F)(F)F,"[-0.431715, 0.19044, -0.543047, 0.00117, -0.094575, -0.221548, 0.270832, -0.155332, -0.12602, 0.53163, -0.773891, -0.700858, -0.106469, 0.678127, -0.24202, -0.237537, -0.244394, 0.140827, 0.147965, 0.135023, 0.404595, 0.112056, 0.146319, 0.31897, 0.338059, 0.334313, 0.127079]"
s1c2c(nc1NC1=NC(=O)CS1)ccc1oc(=O)ccc21,"[0.005969, -0.045684, 0.175423, -0.414602, 0.314344, -0.334639, 0.385795, -0.54266, 0.621282, -0.499934, -0.290622, -0.075748, -0.104894, -0.196357, 0.256239, -0.248232, 0.603029, -0.525527, -0.271661, -0.004442, -0.055227, 0.354673, 0.163455, 0.162112, 0.135575, 0.144503, 0.161826, 0.126005]"
COCn1c(I)c(C(=O)O)c2ccccc12,"[-0.12919, -0.279907, 0.151864, -0.091648, 0.068926, 0.006708, -0.257821, 0.692139, -0.548757, -0.549544, 0.016235, -0.134823, -0.122634, -0.099573, -0.183366, 0.129398, 0.089725, 0.107421, 0.086122, 0.06756, 0.081737, 0.426011, 0.120495, 0.111298, 0.114109, 0.127512]"
Fc1c(-n2c(C)c(/C=C3\OC(=NC)N(C)C3=O)cc2C)cccc1,"[-0.136454, 0.228154, 0.052474, -0.086327, 0.153527, -0.385994, -0.027457, -0.157295, 0.054144, -0.227057, 0.45515, -0.452052, -0.148304, -0.165771, -0.188764, 0.427773, -0.511457, -0.314141, 0.177807, -0.387771, -0.133274, -0.107137, -0.061349, -0.221223, 0.129895, 0.135802, 0.124671, 0.124772, 0.088873, 0.09457, 0.089267, 0.114455, 0.113615, 0.126995, 0.137586, 0.117744, 0.12196, 0.141931, 0.129374, 0.110472, 0.115123, 0.145692]"
O=C(Nc1nc(C(F)(F)F)n2c1CNCC2)c1ccccc1,"[-0.527777, 0.531276, -0.410105, 0.248559, -0.452793, 0.026149, 0.739585, -0.250248, -0.254473, -0.224648, -0.000788, 0.01862, -0.021695, -0.437588, -0.007496, -0.055455, -0.051372, -0.104774, -0.093848, -0.088022, -0.09102, -0.117614, 0.313856, 0.075509, 0.093381, 0.260634, 0.090036, 0.053537, 0.089268, 0.097389, 0.116238, 0.109904, 0.107178, 0.107208, 0.111389]"
Cn1cc(COc2c(N)cc(Cl)cc2Br)cn1,"[-0.254151, 0.225992, -0.14201, -0.052826, 0.043573, -0.257579, 0.067915, 0.251667, -0.628146, -0.290953, 0.180611, -0.133299, -0.258671, 0.045513, -0.094362, -0.072507, -0.34031, 0.135719, 0.121659, 0.11998, 0.14405, 0.072121, 0.080562, 0.290568, 0.333011, 0.141729, 0.140512, 0.129633]"
NCCn1cc(S(=O)(=O)c2cccs2)c2ccccc12,"[-0.683162, 0.046064, -0.055765, -0.020655, -0.008512, -0.270938, 1.085872, -0.574625, -0.602122, -0.203144, -0.08584, -0.112121, -0.1602, 0.13569, 0.017675, -0.123941, -0.116367, -0.09805, -0.18537, 0.117133, 0.284913, 0.289089, 0.071153, 0.043397, 0.089016, 0.09871, 0.143404, 0.142058, 0.131287, 0.160346, 0.108321, 0.107272, 0.107407, 0.122004]"
Nc1c(C(=O)Nc2ccccc2Cl)oc2ccccc12,"[-0.601112, 0.217225, -0.101575, 0.493128, -0.555202, -0.439388, 0.180473, -0.169243, -0.093887, -0.087229, -0.156473, 0.075525, -0.104718, -0.192434, 0.225962, -0.202177, -0.077335, -0.129112, -0.098506, -0.106597, 0.333889, 0.332479, 0.312375, 0.128553, 0.105398, 0.111323, 0.129867, 0.139232, 0.106441, 0.108885, 0.114238]"
CC1=CCC(C2(C)Cc3c(O)ccc(C(=O)O)c3O2)CC1,"[-0.380657, 0.130813, -0.203705, -0.130658, -0.060035, 0.320398, -0.424649, -0.229895, -0.173757, 0.320136, -0.470524, -0.267712, -0.049208, -0.226038, 0.65703, -0.575571, -0.559811, 0.261944, -0.260855, -0.144814, -0.160699, 0.110737, 0.111092, 0.113133, 0.093053, 0.078907, 0.074978, 0.076361, 0.129124, 0.130898, 0.123043, 0.097666, 0.10715, 0.398726, 0.135582, 0.113114, 0.416199, 0.079971, 0.071853, 0.083116, 0.083561]"
COc1c(C)cc(Cl)cc1C(CC(=O)O)C(C)(C)C,"[-0.137244, -0.207628, 0.116472, 0.081032, -0.356625, -0.224807, 0.150599, -0.151604, -0.212315, 0.010483, -0.026469, -0.318213, 0.706176, -0.570016, -0.557231, 0.24085, -0.386392, -0.385542, -0.385457, 0.089508, 0.103063, 0.097947, 0.124726, 0.121846, 0.117127, 0.129602, 0.127512, 0.069919, 0.115291, 0.130372, 0.416407, 0.10623, 0.108281, 0.110179, 0.111274, 0.104974, 0.110664, 0.105751, 0.106243, 0.107014]"
COc1cc(Br)c(C(C)O)cc1OC,"[-0.126327, -0.18147, 0.154906, -0.274834, 0.074293, -0.134867, -0.017026, 0.288562, -0.416017, -0.574022, -0.248744, 0.161031, -0.197209, -0.129339, 0.110931, 0.098658, 0.098033, 0.12849, 0.047266, 0.126429, 0.120158, 0.111833, 0.362517, 0.135504, 0.092853, 0.093101, 0.095291]"
Cc1nc2scnn2c1C(=O)N1CCNCC1,"[-0.377205, 0.23115, -0.46779, 0.182208, 0.072695, -0.015412, -0.200825, 0.101299, -0.130271, 0.482309, -0.562131, -0.1667, -0.03675, 0.005427, -0.447493, -0.01113, -0.053225, 0.130812, 0.125328, 0.136532, 0.166835, 0.100132, 0.077534, 0.056405, 0.060408, 0.251118, 0.086481, 0.063575, 0.07159, 0.067093]"
CCN(c1ncnc2sc(C(=O)O)c(C)c12)C(C)(C)C,"[-0.354553, 0.03694, -0.295373, 0.37517, -0.420789, 0.273487, -0.391173, 0.193434, 0.069536, -0.208844, 0.66147, -0.558757, -0.52503, 0.183734, -0.378405, -0.15733, 0.355634, -0.408817, -0.413362, -0.419387, 0.112301, 0.112631, 0.108504, 0.070115, 0.04948, 0.086915, 0.419735, 0.109794, 0.129173, 0.12929, 0.118971, 0.110404, 0.116846, 0.126502, 0.11796, 0.117895, 0.113651, 0.111871, 0.120377]"
O=c1[nH]c(N)nc2n(COCC(CO)(CO)C)cnc12,"[-0.550095, 0.535136, -0.472989, 0.61483, -0.68919, -0.571836, 0.282865, -0.105128, 0.137972, -0.275893, 0.008338, 0.068171, 0.072372, -0.541881, 0.064427, -0.55244, -0.38679, 0.100016, -0.372161, -0.111084, 0.335878, 0.355074, 0.349365, 0.086514, 0.07941, 0.05577, 0.061316, 0.062534, 0.054237, 0.368455, 0.043155, 0.071243, 0.372594, 0.116279, 0.108292, 0.106441, 0.118802]"
O=C1CCCN1CC(NCc1noc2c1CCCC2)c1ccccc1,"[-0.572896, 0.515122, -0.259176, -0.126429, -0.021171, -0.174131, -0.091118, 0.084466, -0.433979, -0.015152, 0.140356, -0.294967, -0.082126, 0.196303, -0.128068, -0.125017, -0.128066, -0.110148, -0.197711, 0.054271, -0.141099, -0.091704, -0.10527, -0.089371, -0.137809, 0.115317, 0.114698, 0.080707, 0.08149, 0.063293, 0.057559, 0.079867, 0.077367, 0.066738, 0.235347, 0.088777, 0.081485, 0.07331, 0.085757, 0.076433, 0.074933, 0.077186, 0.075344, 0.108816, 0.10269, 0.100696, 0.104199, 0.102084, 0.103652, 0.107142]"
Nc1oc2cc(=O)ccc-2cc1C1N=c2ccccc2=N1,"[-0.63395, 0.474833, -0.200793, 0.264122, -0.394971, 0.452264, -0.583303, -0.236956, -0.09013, -0.0543, -0.047942, -0.198135, 0.231643, -0.413653, 0.211354, -0.152313, -0.055084, -0.053408, -0.158849, 0.212784, -0.404886, 0.352226, 0.369854, 0.157004, 0.123639, 0.110878, 0.127637, 0.096139, 0.127423, 0.115847, 0.119233, 0.131794]"
O=C(O)c1ccc2c(c1)N1C(=O)CC1CC2Cl,"[-0.564095, 0.64693, -0.537954, -0.051924, -0.096352, -0.123009, -0.014183, 0.160441, -0.16091, -0.278347, 0.549873, -0.489977, -0.349522, 0.152781, -0.221316, 0.113195, -0.19278, 0.423974, 0.121798, 0.121045, 0.1331, 0.139324, 0.140494, 0.063595, 0.113976, 0.105573, 0.09427]"
CC1Cc2nc(N)nn2CC1c1cccc2cccnc12,"[-0.355585, 0.061551, -0.243639, 0.300165, -0.593052, 0.521329, -0.701958, -0.497851, 0.090231, -0.069273, -0.06278, 0.025848, -0.131021, -0.08997, -0.146102, 0.034446, -0.086313, -0.156962, 0.107457, -0.351896, 0.150642, 0.1086, 0.101345, 0.110211, 0.054838, 0.117256, 0.113808, 0.341172, 0.347942, 0.078945, 0.099143, 0.069248, 0.105918, 0.110611, 0.110011, 0.118724, 0.121789, 0.085171]"
COC(=O)C1C(NC(=O)C2CCCC2)CCN1C(C)=O,"[-0.126304, -0.248596, 0.562666, -0.510743, -0.074364, 0.157002, -0.459181, 0.543983, -0.558596, -0.096258, -0.140571, -0.115671, -0.114509, -0.13705, -0.200165, -0.008396, -0.222712, 0.584798, -0.472802, -0.572006, 0.10351, 0.113705, 0.106581, 0.103557, 0.078133, 0.295333, 0.081257, 0.070826, 0.074878, 0.065917, 0.063213, 0.060542, 0.063295, 0.074275, 0.071263, 0.099937, 0.101701, 0.068828, 0.066754, 0.149232, 0.147481, 0.149258]"
Cc1nn2c(S(=O)(=O)Nc3ccccc3C)c(C(C)C)nc2s1,"[-0.393097, 0.238567, -0.257331, 0.124283, -0.215037, 1.180724, -0.544074, -0.575503, -0.523218, 0.180006, -0.19361, -0.094255, -0.113233, -0.149198, 0.082468, -0.367928, 0.179251, 0.063418, -0.350413, -0.351818, -0.423896, 0.197984, 0.025703, 0.151523, 0.159386, 0.151026, 0.318468, 0.120109, 0.107334, 0.105559, 0.108985, 0.107387, 0.123331, 0.121596, 0.058961, 0.104604, 0.109694, 0.112, 0.105914, 0.104323, 0.110009]"
CNC(=O)c1cnc(C(F)(F)F)c(OC2CC2)c1,"[-0.153914, -0.372468, 0.51977, -0.55481, -0.041339, 0.033452, -0.277164, -0.068195, 0.748753, -0.249007, -0.236949, -0.250922, 0.235447, -0.222337, 0.159038, -0.267864, -0.259758, -0.186886, 0.095206, 0.097454, 0.115667, 0.301327, 0.097612, 0.07881, 0.133512, 0.128841, 0.137245, 0.121825, 0.137654]"
Nn1c(NCc2ccc3c(c2)OCO3)nncc1=O,"[-0.519089, -0.019749, 0.422266, -0.367127, -0.000995, 0.062205, -0.154258, -0.198817, 0.157275, 0.160944, -0.252675, -0.25599, 0.225862, -0.255255, -0.378091, -0.105243, -0.168311, 0.456694, -0.550457, 0.306878, 0.298849, 0.287882, 0.089133, 0.079306, 0.113289, 0.138364, 0.141574, 0.078118, 0.074359, 0.133061]"
COc1cc(C)cc2c(C3(CN)CC3)c(C)n(C)c12,"[-0.131583, -0.198559, 0.187525, -0.338014, 0.157896, -0.363784, -0.242648, -0.012058, -0.17238, 0.127149, 0.032957, -0.677512, -0.248688, -0.267679, 0.140847, -0.382709, -0.005724, -0.212701, -0.022892, 0.105578, 0.094855, 0.09454, 0.115113, 0.113437, 0.110015, 0.109989, 0.10746, 0.030379, 0.061165, 0.280259, 0.271239, 0.103755, 0.112614, 0.113658, 0.106635, 0.133457, 0.120934, 0.122439, 0.104419, 0.113131, 0.105489]"
Cc1c(C(N)CO)cc(Cl)c(N2CCCCC2)c1Cl,"[-0.37097, 0.063313, 0.021545, 0.150135, -0.704537, 0.041771, -0.547795, -0.215481, 0.074845, -0.091464, 0.053189, -0.207007, -0.022171, -0.133363, -0.111782, -0.15267, -0.012012, 0.035207, -0.10318, 0.115735, 0.123821, 0.117313, 0.061123, 0.289332, 0.294938, 0.051631, 0.052854, 0.37541, 0.117185, 0.043948, 0.065032, 0.073996, 0.072387, 0.064852, 0.061582, 0.078046, 0.05948, 0.062794, 0.050968]"
Cc1ccc(-c2ocnc2C(=O)OC(C)CCN2CCCC2=O)cc1,"[-0.382202, 0.174072, -0.163581, -0.103882, 0.004788, 0.174953, -0.171402, 0.217894, -0.377379, -0.060887, 0.585259, -0.518064, -0.299348, 0.261956, -0.409149, -0.225572, -0.009575, -0.176387, -0.023971, -0.123818, -0.2607, 0.519612, -0.581636, -0.11255, -0.163818, 0.123621, 0.120867, 0.120232, 0.114585, 0.113063, 0.127051, 0.048935, 0.123768, 0.125289, 0.123585, 0.100464, 0.090329, 0.069722, 0.079372, 0.063893, 0.063465, 0.080834, 0.079581, 0.115038, 0.114801, 0.111161, 0.115732]"
S(=O)(=O)(c1ccccc1)CCC(=O)/C=C/c1ccccc1,"[1.078888, -0.591223, -0.591028, -0.107023, -0.083757, -0.090344, -0.069142, -0.091516, -0.083511, -0.293513, -0.231586, 0.500862, -0.481287, -0.269359, -0.03116, 0.083988, -0.133098, -0.095408, -0.091075, -0.093722, -0.135042, 0.121422, 0.115207, 0.111276, 0.115844, 0.121101, 0.136452, 0.139984, 0.125784, 0.125392, 0.128398, 0.113924, 0.109305, 0.108941, 0.106331, 0.10628, 0.113414]"
O=c1nc2c(cn1[C@@H]1O[C@H](CO)[C@@H](O)C1)[C@@H](O)CO2,"[-0.564959, 0.637336, -0.569326, 0.442612, -0.255489, 0.090073, -0.187109, 0.311436, -0.327909, 0.101657, 0.040353, -0.546307, 0.212787, -0.568074, -0.282728, 0.231449, -0.570824, -0.023302, -0.22849, 0.115237, 0.055658, 0.057539, 0.068068, 0.060548, 0.384214, 0.045833, 0.375728, 0.131144, 0.122081, 0.068355, 0.37756, 0.094235, 0.100614]"
[O-][n+]1onc2c1CCC(=NO)C2=NNc1ccccc1,"[-0.405052, 0.380127, -0.044295, -0.232605, 0.077557, 0.025558, -0.144222, -0.180023, 0.151512, -0.197124, -0.379491, 0.029941, -0.136022, -0.14379, 0.195855, -0.199764, -0.074775, -0.127235, -0.070206, -0.183905, 0.116339, 0.114721, 0.117977, 0.109807, 0.387449, 0.257316, 0.124084, 0.105554, 0.104702, 0.106695, 0.113311]"
Cc1cc(-c2cn3ccccc3c2CN)ccc1F,"[-0.356758, 0.045591, -0.182147, 0.070255, -0.03494, -0.188018, 0.084119, -0.021703, -0.174455, -0.10939, -0.162731, 0.082262, -0.14088, 0.065826, -0.696203, -0.117325, -0.22738, 0.227671, -0.157679, 0.120838, 0.12366, 0.119575, 0.110517, 0.125911, 0.114867, 0.122359, 0.109627, 0.122523, 0.064542, 0.061547, 0.276614, 0.273954, 0.108762, 0.138588]"
S=c1sc(N)nn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"[-0.429476, 0.146374, -0.002111, 0.360116, -0.633494, -0.38873, 0.068509, 0.223574, -0.325972, 0.115946, 0.059622, -0.555633, 0.122297, -0.556306, 0.12911, -0.543394, 0.347975, 0.353979, 0.075575, 0.054163, 0.052766, 0.058323, 0.380768, 0.055001, 0.390643, 0.064116, 0.376259]"
BrCC1=C(C(=O)OCC)C(C)NC(=O)N1,"[-0.144647, -0.161999, 0.27344, -0.275813, 0.574429, -0.544597, -0.284639, 0.121938, -0.360456, 0.234978, -0.405957, -0.483825, 0.691285, -0.620997, -0.439207, 0.135181, 0.137804, 0.064482, 0.067671, 0.11437, 0.11704, 0.109626, 0.059233, 0.124708, 0.119509, 0.118002, 0.330591, 0.32785]"
CC(NC(=O)Oc1ccccn1)(C(F)(F)F)C(F)(F)F,"[-0.405434, -0.010386, -0.479727, 0.739808, -0.541236, -0.331577, 0.417698, -0.239866, -0.014751, -0.167506, 0.11098, -0.407293, 0.716986, -0.226072, -0.230149, -0.219746, 0.707407, -0.212606, -0.231014, -0.238628, 0.156584, 0.151305, 0.143334, 0.332592, 0.149269, 0.118485, 0.120487, 0.091053]"
NCC(F)(F)CNC(=O)c1ccc(I)cc1,"[-0.66551, -0.097897, 0.485021, -0.246475, -0.23113, -0.137878, -0.407289, 0.526852, -0.545819, -0.040661, -0.086206, -0.12079, 0.070848, -0.10378, -0.119781, -0.093301, 0.295638, 0.294151, 0.098114, 0.100188, 0.111218, 0.120346, 0.305641, 0.125301, 0.125183, 0.123357, 0.114661]"
n1c(N)ncc(Cc2c3c(nccc3)c3c(c2)C(C)=CC(C)(C)N3)c1N,"[-0.5946, 0.603971, -0.690987, -0.530327, 0.123818, -0.153113, -0.167584, 0.013708, -0.00518, 0.100515, -0.358869, 0.093658, -0.154117, -0.072863, 0.154295, -0.073852, -0.181634, 0.121338, -0.368713, -0.257352, 0.36816, -0.420257, -0.416141, -0.382928, 0.438135, -0.659132, 0.346708, 0.346272, 0.086637, 0.092521, 0.081921, 0.082344, 0.119023, 0.097022, 0.104546, 0.118221, 0.117261, 0.117525, 0.110134, 0.116143, 0.117476, 0.119298, 0.115212, 0.116638, 0.118848, 0.28102, 0.338471, 0.32681]"
CCC1CN(CC(OC)OC)c2ccc(OC)cc2N1,"[-0.323881, -0.12988, 0.14433, -0.093606, -0.170161, -0.120785, 0.31596, -0.290792, -0.129036, -0.279457, -0.128572, 0.057212, -0.165166, -0.27965, 0.256682, -0.224616, -0.131513, -0.342395, 0.1772, -0.423801, 0.105028, 0.100613, 0.101323, 0.076335, 0.078028, 0.040025, 0.075592, 0.066598, 0.066948, 0.089888, 0.01767, 0.080758, 0.105736, 0.082292, 0.104489, 0.086267, 0.079928, 0.112247, 0.11189, 0.105806, 0.093045, 0.091644, 0.137869, 0.271908]"
Cn1c(C(C)(C)N)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O,"[-0.217749, -0.055732, 0.258743, 0.324648, -0.417707, -0.402218, -0.704151, -0.404264, -0.000328, 0.514896, -0.544899, -0.409544, -0.009704, 0.050776, -0.11834, -0.233284, 0.296075, -0.171239, -0.231014, -0.103772, 0.13312, -0.413063, 0.39048, -0.544154, 0.113499, 0.1218, 0.112278, 0.116878, 0.116023, 0.112138, 0.118139, 0.125337, 0.128791, 0.293002, 0.296207, 0.285947, 0.080829, 0.090272, 0.108916, 0.139714, 0.14172, 0.11929, 0.391641]"
NC(c1nnc(-c2cncs2)o1)c1ccccc1O,"[-0.693082, 0.102195, 0.344315, -0.283844, -0.286237, 0.34361, -0.113516, 0.038862, -0.302501, 0.021866, 0.101315, -0.222519, -0.086485, -0.110531, -0.136866, -0.062751, -0.255666, 0.285832, -0.497665, 0.301827, 0.29276, 0.098302, 0.130107, 0.147676, 0.102729, 0.107951, 0.103042, 0.126621, 0.402652]"
CCOC(=O)C(O)(c1c(C)n(C)c2ccccc12)C(F)(F)F,"[-0.365255, 0.122932, -0.255775, 0.519155, -0.505114, 0.048404, -0.473302, -0.199924, 0.171147, -0.392073, -0.023437, -0.213895, 0.098179, -0.197606, -0.109204, -0.135873, -0.124672, 0.001852, 0.688732, -0.230016, -0.24758, -0.231921, 0.119244, 0.117935, 0.119193, 0.072819, 0.073543, 0.38776, 0.128573, 0.133912, 0.137942, 0.119247, 0.120111, 0.104322, 0.111654, 0.099828, 0.099065, 0.110102]"
O=C(O)C1=CC(/C=C/c2ccnc3ccccc23)ON1,"[-0.558773, 0.645137, -0.547242, 0.01888, -0.208385, 0.201844, -0.147367, -0.127174, 0.114683, -0.202154, 0.122338, -0.413325, 0.201486, -0.170923, -0.080678, -0.096206, -0.127575, -0.021162, -0.226868, -0.259375, 0.449843, 0.168399, 0.064905, 0.11906, 0.126822, 0.129703, 0.088179, 0.119959, 0.116133, 0.112574, 0.11037, 0.276891]"
Cc1cnc(-n2ccn(C3CCNC3)c2=O)s1,"[-0.353679, 0.057365, -0.055692, -0.373882, 0.276883, -0.142285, -0.13059, -0.087559, -0.15428, 0.133859, -0.197971, 0.024359, -0.440103, -0.033529, 0.568712, -0.568718, -0.043141, 0.135579, 0.124114, 0.123773, 0.125842, 0.142012, 0.142217, 0.073011, 0.095549, 0.090759, 0.039197, 0.0572, 0.249684, 0.057814, 0.063499]"
s1c([N+]([O-])=O)ccc1C1=NOC(c2ccccc2)O1,"[0.146245, -0.031572, 0.592569, -0.384367, -0.391267, -0.103657, -0.105373, -0.040721, 0.323051, -0.270584, -0.142411, 0.315599, -0.011996, -0.128159, -0.091622, -0.09553, -0.090476, -0.124004, -0.286372, 0.159003, 0.146667, 0.063878, 0.112926, 0.108115, 0.106638, 0.109014, 0.114407]"
O=C1OC23C(C(C)C(O)C2)(C1)CC1(OC)OCC3(C)C1C,"[-0.540777, 0.632256, -0.323998, 0.202641, 0.090579, -0.046694, -0.360072, 0.241848, -0.57764, -0.280678, -0.356574, -0.312932, 0.410618, -0.298156, -0.128233, -0.339001, 0.016976, 0.059592, -0.367411, -0.104202, -0.341118, 0.06957, 0.114058, 0.108571, 0.110633, 0.033326, 0.375839, 0.11223, 0.113511, 0.147185, 0.142775, 0.090836, 0.115006, 0.08776, 0.087634, 0.104273, 0.066967, 0.071924, 0.114317, 0.120985, 0.115219, 0.083409, 0.11096, 0.113257, 0.112731]"
S(C(C)C)CC(NC(=O)/C=C/c1c(=O)[nH]c(=O)[nH]c1C)CO,"[-0.177603, 0.138372, -0.367605, -0.372923, -0.210381, 0.134572, -0.449627, 0.570063, -0.564185, -0.243412, -0.032663, -0.229103, 0.559089, -0.543082, -0.486091, 0.70179, -0.604619, -0.435391, 0.330337, -0.411088, 0.060185, -0.549237, 0.067805, 0.110766, 0.104541, 0.114939, 0.109246, 0.10552, 0.110793, 0.119935, 0.108209, 0.065168, 0.294043, 0.13776, 0.098024, 0.34697, 0.341286, 0.143806, 0.14833, 0.143003, 0.073469, 0.055932, 0.383056]"
CC(C)(C)OC(=O)N1CCC(F)(F)C2(CCNCC2)C1,"[-0.423711, 0.450895, -0.437929, -0.436815, -0.358862, 0.673432, -0.586696, -0.234864, 0.004484, -0.315306, 0.506882, -0.243173, -0.235292, -0.007766, -0.186193, 0.017263, -0.444548, 0.018227, -0.181774, -0.067329, 0.120347, 0.121271, 0.12195, 0.123744, 0.12091, 0.126319, 0.120885, 0.126538, 0.125772, 0.067646, 0.09498, 0.127903, 0.121048, 0.086077, 0.088765, 0.038709, 0.064072, 0.250789, 0.063086, 0.036379, 0.080048, 0.089376, 0.098079, 0.074383]"
CCOC(=O)c1nnc(-c2cccs2)nc1N1CC(C)OC(C)C1,"[-0.368065, 0.126635, -0.28995, 0.564191, -0.514881, -0.085296, -0.116447, -0.280785, 0.353644, -0.081134, -0.108886, -0.116488, -0.170258, 0.099677, -0.419937, 0.312013, -0.093183, -0.103676, 0.228726, -0.40991, -0.333895, 0.233377, -0.393981, -0.112927, 0.116016, 0.12022, 0.119686, 0.061967, 0.074357, 0.1292, 0.132154, 0.15588, 0.085931, 0.102988, 0.043235, 0.121293, 0.117751, 0.121252, 0.033123, 0.121772, 0.122148, 0.123706, 0.092397, 0.086357]"
COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(F)ccc21,"[-0.12587, -0.194268, 0.315039, -0.388084, 0.047718, -0.013953, -0.290276, 0.10648, 0.010233, -0.351583, -0.044944, 0.056591, -0.191626, -0.017811, -0.129172, -0.232674, -0.226393, -0.225196, 0.105245, -0.293475, 0.290354, -0.177078, -0.248665, -0.113523, -0.008555, 0.113223, 0.096902, 0.102038, 0.101277, 0.09597, 0.079449, 0.105801, 0.110123, 0.113001, 0.091871, 0.081107, 0.056314, 0.04408, 0.076746, 0.093719, 0.099294, 0.074345, 0.097629, 0.098303, 0.111426, 0.114623, 0.145355, 0.135035, 0.103853]"
FC(F)(F)c1nnc2n1N=C(Nc1ccccc1)CS2,"[-0.244724, 0.755009, -0.226117, -0.246101, -0.009338, -0.224604, -0.27368, 0.150041, 0.129651, -0.386034, 0.396352, -0.392785, 0.212845, -0.181946, -0.078919, -0.101257, -0.080373, -0.179066, -0.256342, 0.025858, 0.322006, 0.123162, 0.112702, 0.109647, 0.111567, 0.127552, 0.153612, 0.15128]"
CCOC(=O)C12CCC(=O)N1c1ccccc1C(=O)N2CC(C)C,"[-0.365481, 0.120992, -0.266605, 0.505768, -0.489108, 0.191318, -0.195832, -0.252086, 0.552336, -0.521775, -0.244799, 0.208083, -0.181134, -0.055011, -0.120486, -0.070955, -0.142183, 0.487301, -0.524385, -0.237727, -0.052414, 0.108061, -0.36999, -0.36963, 0.11848, 0.120309, 0.116542, 0.069091, 0.070176, 0.109477, 0.108828, 0.132579, 0.128833, 0.132417, 0.110395, 0.110267, 0.115372, 0.071746, 0.090914, 0.046742, 0.097554, 0.108017, 0.109073, 0.10565, 0.100407, 0.112877]"
Clc1ccc(C(=O)NN2C(N)=C(c3ccccc3)C(=O)C2)cc1,"[-0.129499, 0.159196, -0.149115, -0.093545, -0.05523, 0.514214, -0.522375, -0.348941, -0.072812, 0.360866, -0.609318, -0.311722, 0.124185, -0.148798, -0.091191, -0.114611, -0.096666, -0.162674, 0.424147, -0.509254, -0.188136, -0.08537, -0.148837, 0.131296, 0.123204, 0.29091, 0.339445, 0.345343, 0.112577, 0.10393, 0.101996, 0.102458, 0.103974, 0.124705, 0.1187, 0.125704, 0.131243]"
O=C(O[C@H]1C=C[C@@H](O)[C@H]2[C@H]3C=C[C@@H]([C@@H]12)C3)C(C)(C)C,"[-0.526176, 0.56717, -0.292638, 0.189282, -0.159233, -0.179556, 0.248303, -0.568131, -0.071055, 0.0081, -0.143793, -0.148475, 0.00195, -0.078602, -0.202528, 0.144407, -0.377915, -0.375234, -0.375761, 0.054422, 0.111908, 0.109181, 0.023029, 0.376476, 0.061741, 0.069109, 0.107798, 0.105049, 0.065744, 0.06499, 0.082928, 0.083052, 0.11315, 0.110892, 0.11128, 0.118739, 0.114189, 0.113444, 0.114955, 0.117496, 0.110312]"
NS(=O)(=O)NC(Cn1cnc2ccccc12)c1ccc(F)cc1,"[-0.803434, 1.357932, -0.611706, -0.595422, -0.594555, 0.13158, -0.101992, -0.057052, 0.12994, -0.460382, 0.148396, -0.158954, -0.119738, -0.099761, -0.171332, 0.080956, 0.019535, -0.095035, -0.209543, 0.302727, -0.168017, -0.219005, -0.104239, 0.364976, 0.373228, 0.325476, 0.065868, 0.104221, 0.101247, 0.120003, 0.12028, 0.102438, 0.102906, 0.10836, 0.113228, 0.142177, 0.14308, 0.11161]"
O=C(O)C12CNCC1CN(c1nc3ccccc3o1)C2,"[-0.551132, 0.63685, -0.538061, -0.038943, -0.030238, -0.432048, -0.017019, -0.033128, -0.038497, -0.153894, 0.473958, -0.547161, 0.148919, -0.167478, -0.118003, -0.112271, -0.199785, 0.168615, -0.252801, -0.048873, 0.424159, 0.089175, 0.081877, 0.241221, 0.083215, 0.06601, 0.075361, 0.076412, 0.076436, 0.123397, 0.105309, 0.104886, 0.135975, 0.08546, 0.082099]"
CSSC(CC(=O)O)(CC(=O)O)C(=O)O,"[-0.361327, -0.002767, -0.101268, 0.055789, -0.344296, 0.698315, -0.565477, -0.536814, -0.326897, 0.702381, -0.554666, -0.525798, 0.636367, -0.521548, -0.528026, 0.139625, 0.158092, 0.134314, 0.131992, 0.144834, 0.426286, 0.139863, 0.134671, 0.42504, 0.441315]"
O=C(c1ccco1)N1CCC(n2nnc(-c3ccc(F)cc3)n2)CC1,"[-0.542448, 0.440417, 0.076028, -0.183452, -0.196819, 0.03332, -0.140805, -0.172099, -0.026266, -0.209721, 0.090594, 0.229027, -0.123564, -0.288733, 0.250589, 0.000781, -0.07676, -0.228756, 0.313048, -0.164757, -0.230369, -0.074941, -0.350966, -0.208038, -0.01483, 0.153798, 0.147247, 0.124878, 0.079181, 0.088767, 0.097918, 0.107901, 0.084513, 0.114983, 0.14646, 0.148082, 0.118237, 0.109035, 0.102185, 0.101159, 0.075174]"
c1cc2c(cc1C1CNCC3CCCN13)CCCS2,"[-0.129439, -0.144211, 0.011255, 0.062834, -0.200978, 0.051647, 0.056668, -0.031773, -0.436219, -0.039, 0.101132, -0.175996, -0.131443, -0.025969, -0.245126, -0.158753, -0.114711, -0.127566, -0.130732, 0.09988, 0.114326, 0.107209, 0.034474, 0.047499, 0.071136, 0.246739, 0.045723, 0.069761, 0.02628, 0.077983, 0.079513, 0.073607, 0.07194, 0.056917, 0.045911, 0.086126, 0.087499, 0.083304, 0.080709, 0.092949, 0.108898]"
CC(C)(C)OC(=O)c1c(Cl)cccc1C(=O)O,"[-0.442273, 0.451156, -0.421753, -0.438625, -0.332466, 0.595442, -0.50447, -0.107409, 0.132923, -0.093349, -0.130942, -0.068929, -0.092725, -0.056573, 0.64487, -0.523319, -0.541674, 0.131324, 0.127203, 0.118471, 0.12396, 0.121634, 0.123755, 0.127552, 0.12473, 0.130427, 0.133142, 0.121071, 0.122714, 0.424133]"
O=C(O)c1sc(=O)n(CCO)c1-c1ccco1,"[-0.507571, 0.673866, -0.530345, -0.265956, 0.006231, 0.432142, -0.484423, -0.115794, -0.063491, 0.094206, -0.540622, 0.112139, 0.138141, -0.188682, -0.19661, 0.041265, -0.143303, 0.411695, 0.098049, 0.097324, 0.053464, 0.06985, 0.373981, 0.159434, 0.149383, 0.125626]"
Cn1cc(C(=O)c2cc(F)ccc2O)cc(C#N)c1=O,"[-0.238708, 0.005607, 0.050845, -0.12753, 0.426041, -0.471545, -0.163521, -0.230737, 0.268246, -0.165101, -0.171127, -0.185045, 0.323382, -0.480482, -0.016282, -0.114928, 0.30094, -0.434967, 0.458975, -0.513786, 0.128563, 0.128332, 0.140362, 0.127034, 0.136448, 0.14775, 0.144325, 0.385794, 0.141116]"
NCC1C2CN(c3ccccc3Br)CC12,"[-0.696131, 0.059704, -0.108106, -0.105378, -0.028665, -0.21707, 0.131536, -0.168483, -0.090164, -0.103113, -0.136696, 0.038065, -0.139285, -0.021347, -0.099395, 0.280015, 0.280283, 0.060597, 0.058824, 0.08732, 0.091623, 0.081667, 0.060851, 0.119346, 0.10624, 0.110896, 0.120908, 0.080143, 0.052876, 0.092937]"
C=CCN1C(=N)[C@@H](Cc2ccccc2)N=C1C1CC1,"[-0.325804, -0.055509, -0.010994, -0.217587, 0.384583, -0.706454, 0.085948, -0.196656, 0.112664, -0.16058, -0.100707, -0.116349, -0.097773, -0.145363, -0.501602, 0.336314, -0.080999, -0.220941, -0.216017, 0.139707, 0.136138, 0.105511, 0.088445, 0.086287, 0.304574, 0.090447, 0.090879, 0.100862, 0.107773, 0.100811, 0.100871, 0.101863, 0.101198, 0.115455, 0.123192, 0.116077, 0.122902, 0.100839]"
COC(=O)[C@]12C(=O)NC[C@H](CN1c1ccc(C(F)(F)F)cc1)N2C,"[-0.1306, -0.229786, 0.552699, -0.496604, 0.044225, 0.49609, -0.598609, -0.386933, -0.025956, 0.075446, -0.076777, -0.254192, 0.200461, -0.168218, -0.078383, -0.160364, 0.769066, -0.258547, -0.267389, -0.258408, -0.075336, -0.150181, -0.230576, -0.224988, 0.111476, 0.113923, 0.122472, 0.335417, 0.078061, 0.087401, 0.100997, 0.084668, 0.092645, 0.133897, 0.119208, 0.125009, 0.11329, 0.11629, 0.089643, 0.109465]"
Cc1noc(NC(=O)c2sc(-c3ccsc3)nc2C)n1,"[-0.407325, 0.414875, -0.325144, -0.100351, 0.554187, -0.455722, 0.584566, -0.47787, -0.253663, 0.044942, 0.177815, 0.021828, -0.125031, -0.186133, 0.143948, -0.217587, -0.382519, 0.303534, -0.399563, -0.570286, 0.147472, 0.1485, 0.148902, 0.33855, 0.134249, 0.160658, 0.159891, 0.138994, 0.139661, 0.138621]"
CCN(CC)C(=O)C(c1ccccc1)N1CCCC1Cn1cncn1,"[-0.356939, 0.025268, -0.164713, 0.02023, -0.360757, 0.44669, -0.551196, -0.048902, 0.061361, -0.152941, -0.083437, -0.094469, -0.083144, -0.116311, -0.219612, -0.021046, -0.137555, -0.175273, 0.105118, -0.095266, 0.15209, 0.078177, -0.444385, 0.143327, -0.343398, 0.116238, 0.104812, 0.11214, 0.066841, 0.077805, 0.057297, 0.077818, 0.112436, 0.113903, 0.104386, 0.053508, 0.104156, 0.099594, 0.099732, 0.101783, 0.106764, 0.056119, 0.064764, 0.075402, 0.080932, 0.081803, 0.079247, 0.041569, 0.084253, 0.103238, 0.12475, 0.11579]"
CC12CCCCN1CCCc1c2[nH]c2ccccc12,"[-0.413157, 0.220945, -0.204149, -0.111862, -0.155705, -0.0227, -0.271739, -0.021732, -0.148994, -0.121341, -0.09327, 0.090765, -0.337992, 0.162107, -0.204408, -0.126354, -0.145292, -0.146452, -0.050629, 0.124182, 0.114966, 0.119503, 0.081947, 0.086382, 0.067578, 0.070909, 0.074823, 0.07348, 0.051973, 0.06929, 0.050544, 0.064982, 0.071377, 0.075156, 0.071394, 0.079044, 0.318627, 0.126502, 0.101799, 0.100778, 0.106723]"
CCC(N)C(Sc1cnn(C)c1)c1ccccc1F,"[-0.318169, -0.149697, 0.179216, -0.688617, -0.046881, -0.163483, -0.062785, -0.032026, -0.340727, 0.226263, -0.257863, -0.122881, -0.044663, -0.097246, -0.116242, -0.06613, -0.224593, 0.249905, -0.161409, 0.09388, 0.102633, 0.100646, 0.069644, 0.076028, 0.048594, 0.289976, 0.281579, 0.084071, 0.12443, 0.131524, 0.117491, 0.128892, 0.137479, 0.104262, 0.10445, 0.106399, 0.13605]"
Fc1nc(F)c(F)c(NN=Cc2cc(OC)c(O)c(OC)c2)c1F,"[-0.131282, 0.342787, -0.479027, 0.344059, -0.133525, 0.018209, -0.103286, 0.074766, -0.180811, -0.151861, 0.009735, 0.079738, -0.269469, 0.169826, -0.188771, -0.121974, 0.094722, -0.451424, 0.151818, -0.211514, -0.123342, -0.308034, 0.046488, -0.105711, 0.291718, 0.094408, 0.131192, 0.096248, 0.098292, 0.093152, 0.388011, 0.100444, 0.10032, 0.111211, 0.122888]"
CC(NS(C)(=O)=O)(c1ccccc1)c1ccccc1,"[-0.416736, 0.268556, -0.61436, 1.283742, -0.526652, -0.604882, -0.622424, 0.036281, -0.13243, -0.091874, -0.102174, -0.092991, -0.134301, 0.014792, -0.136762, -0.096151, -0.107179, -0.092923, -0.125737, 0.119778, 0.122158, 0.132184, 0.315853, 0.186186, 0.175066, 0.191595, 0.10817, 0.104804, 0.10449, 0.107307, 0.10081, 0.109654, 0.103912, 0.104335, 0.102094, 0.105807]"
CNCc1csc(-c2c(F)cc(F)cc2F)c1,"[-0.177866, -0.391052, -0.010683, 0.0864, -0.23391, 0.056653, 0.024657, -0.198134, 0.318861, -0.14027, -0.383826, 0.365719, -0.150142, -0.387612, 0.324118, -0.138043, -0.218216, 0.088914, 0.093394, 0.065189, 0.237162, 0.049109, 0.071622, 0.15523, 0.179856, 0.179988, 0.132883]"
F[C@@H]1[C@@H](n2c(=O)nc(N)cc2)O[C@](N=[N+]=[N-])(CO)[C@@H]1O,"[-0.174453, 0.12715, 0.22371, -0.211494, 0.64679, -0.587907, -0.613071, 0.52829, -0.648057, -0.364741, 0.122894, -0.34831, 0.310462, -0.360889, 0.424078, -0.235169, 0.004317, -0.517771, 0.086725, -0.528835, 0.074213, 0.091785, 0.34983, 0.355804, 0.149455, 0.095396, 0.082614, 0.088375, 0.392426, 0.067895, 0.368487]"
C/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O,"[-0.359312, 0.009105, -0.114598, -0.022853, 0.018933, -0.038936, 0.377941, -0.413482, -0.041764, -0.079471, -0.07029, -0.069279, -0.080992, -0.051653, 0.3961, -0.416921, 0.637774, -0.567408, -0.526041, 0.116749, 0.13339, 0.127263, 0.13638, 0.122592, 0.116787, 0.116728, 0.120334, 0.422921]"
s1c2nc(N(CC)CC)oc(=O)c2c(C(C)C)c1,"[0.063377, 0.219346, -0.531229, 0.536405, -0.165405, 0.030737, -0.361163, 0.034779, -0.356305, -0.314559, 0.59474, -0.507931, -0.279129, 0.092867, 0.093998, -0.357257, -0.360618, -0.267961, 0.080169, 0.076085, 0.115483, 0.108424, 0.11845, 0.073448, 0.076085, 0.11776, 0.112672, 0.107868, 0.06334, 0.103594, 0.105908, 0.10694, 0.105106, 0.103483, 0.107215, 0.153278]"
O=c1cc[nH]c(C2NCCc3ccc4ccccc4c32)c1,"[-0.575723, 0.466074, -0.316883, 0.10054, -0.288004, 0.20955, 0.076742, -0.425868, 0.018145, -0.20635, 0.078824, -0.157182, -0.13907, 0.060689, -0.148206, -0.101586, -0.093176, -0.142576, 0.029301, -0.051383, -0.332846, 0.141589, 0.105725, 0.302935, 0.047811, 0.247742, 0.052885, 0.072743, 0.102829, 0.092701, 0.112726, 0.110243, 0.110475, 0.103736, 0.106907, 0.093568, 0.134373]"
CCN(CCO)C(=O)NC1CC(=O)N(C)C1c1ccc(Cl)cc1,"[-0.356989, 0.026336, -0.230355, -0.073872, 0.097909, -0.552716, 0.613832, -0.609064, -0.488319, 0.160554, -0.322723, 0.505449, -0.586055, -0.134073, -0.207385, 0.013561, 0.041551, -0.112307, -0.155825, 0.152273, -0.147318, -0.151731, -0.111554, 0.114784, 0.107104, 0.113349, 0.081067, 0.061914, 0.078688, 0.080309, 0.04587, 0.063879, 0.371576, 0.288589, 0.076759, 0.133675, 0.133215, 0.103636, 0.101717, 0.12162, 0.066735, 0.110719, 0.131538, 0.129219, 0.11286]"
CC(CN)n1c(=O)c2c(nc(C3CCCO3)n2C)n(C)c1=O,"[-0.387492, 0.147702, 0.009515, -0.686139, -0.266789, 0.477208, -0.523279, -0.185935, 0.254121, -0.496092, 0.228881, 0.145246, -0.178047, -0.150637, 0.072515, -0.316214, 0.053839, -0.220751, -0.12351, -0.194762, 0.568786, -0.579608, 0.118221, 0.115673, 0.115137, 0.068506, 0.073978, 0.068032, 0.275916, 0.284772, 0.065653, 0.093205, 0.087801, 0.081706, 0.082744, 0.063424, 0.044153, 0.12539, 0.115053, 0.117908, 0.111031, 0.11941, 0.12373]"
Cc1ccnc(C(NS(=O)(=O)CC(C)c2ccccc2)C2CC2)n1,"[-0.412695, 0.375309, -0.263489, 0.153651, -0.408405, 0.369955, 0.07956, -0.573663, 1.227712, -0.580011, -0.60562, -0.35215, 0.066595, -0.367703, 0.076842, -0.149034, -0.094617, -0.112677, -0.091088, -0.156903, -0.060576, -0.230603, -0.23198, -0.455685, 0.134133, 0.135006, 0.137361, 0.13594, 0.091783, 0.087029, 0.306862, 0.144026, 0.145517, 0.067047, 0.114147, 0.113772, 0.112892, 0.107255, 0.104133, 0.104439, 0.104191, 0.109632, 0.089001, 0.118968, 0.111978, 0.110764, 0.111399]"
C=CCN(Cc1cc(=O)n(C)c(=O)n1C)c1nc2c(s1)CCCC2,"[-0.331511, -0.051615, -0.024515, -0.144952, -0.099101, 0.230433, -0.419767, 0.53825, -0.547705, -0.181296, -0.206519, 0.567952, -0.571034, -0.125376, -0.217936, 0.258697, -0.454087, 0.168344, -0.071221, -0.053834, -0.135743, -0.120041, -0.11811, -0.174791, 0.135943, 0.135873, 0.100782, 0.086848, 0.095726, 0.08762, 0.117301, 0.161396, 0.113659, 0.117949, 0.124617, 0.12139, 0.108921, 0.136317, 0.08712, 0.08135, 0.072862, 0.074661, 0.072898, 0.071751, 0.093574, 0.086919]"
COc1cccc(CSC(C(=O)O)c2ccccc2)c1,"[-0.127833, -0.218032, 0.268152, -0.227199, -0.067037, -0.189151, 0.14585, -0.191438, -0.105798, -0.197901, 0.658148, -0.511356, -0.533968, 0.069231, -0.148872, -0.082428, -0.096954, -0.088587, -0.142623, -0.300557, 0.096742, 0.094717, 0.107751, 0.129208, 0.105942, 0.111259, 0.112193, 0.113339, 0.133517, 0.407249, 0.114897, 0.111182, 0.107101, 0.108923, 0.115396, 0.118936]"
N=C(N)NCc1ccc(F)c(I)c1,"[-0.851081, 0.649308, -0.729988, -0.468846, -0.012331, 0.07159, -0.114827, -0.202818, 0.268825, -0.15013, -0.06449, -0.058972, -0.140312, 0.313594, 0.347056, 0.324885, 0.282755, 0.079005, 0.068156, 0.119955, 0.143805, 0.124861]"
OCC1CCC2(CCN(c3ncnc4[nH]cnc34)CC2)NC1,"[-0.556425, 0.095373, -0.029727, -0.144056, -0.215097, 0.253123, -0.221184, -0.016388, -0.084213, 0.30136, -0.493285, 0.268808, -0.512352, 0.317802, -0.31782, 0.167152, -0.408388, -0.041911, -0.018148, -0.217032, -0.479259, -0.023886, 0.367759, 0.034303, 0.043056, 0.065259, 0.075548, 0.068262, 0.076323, 0.077457, 0.090433, 0.094063, 0.066391, 0.083734, 0.07388, 0.333484, 0.111994, 0.066396, 0.085627, 0.091486, 0.097748, 0.242689, 0.066851, 0.062808]"
C=CCCS(=O)(=O)N[C@H]1CC(=O)N(C)[C@@H]1c1ccc(Cl)cc1,"[-0.347452, -0.023137, -0.104247, -0.318698, 1.212845, -0.602359, -0.581901, -0.584966, 0.165223, -0.334526, 0.51474, -0.580563, -0.151923, -0.201247, 0.02453, 0.040435, -0.111994, -0.150965, 0.152742, -0.143687, -0.153607, -0.118607, 0.13573, 0.140306, 0.094316, 0.09693, 0.096126, 0.141547, 0.147314, 0.317913, 0.070992, 0.139584, 0.138125, 0.10633, 0.122528, 0.098332, 0.067958, 0.115213, 0.130433, 0.128437, 0.111247]"
NC(c1nc2cc(Cl)ccc2o1)C1CCCCC1,"[-0.68684, 0.07904, 0.370189, -0.482986, 0.153695, -0.224332, 0.146003, -0.148405, -0.162182, -0.160837, 0.167233, -0.227376, -0.003019, -0.148183, -0.121886, -0.125425, -0.114986, -0.165076, 0.294303, 0.297249, 0.088677, 0.153557, 0.135612, 0.148599, 0.064433, 0.072562, 0.064037, 0.063972, 0.064431, 0.064109, 0.06522, 0.066891, 0.06764, 0.071482, 0.072599]"
COc1cc(OC)c2c(c1OC)CNCC2CN,"[-0.128802, -0.186522, 0.175789, -0.384728, 0.218922, -0.194897, -0.129349, -0.107387, -0.023274, 0.046839, -0.222156, -0.135569, 0.003002, -0.417101, -0.014361, -0.024028, 0.052818, -0.697731, 0.097327, 0.098344, 0.108084, 0.121309, 0.096468, 0.106513, 0.096899, 0.08353, 0.084992, 0.099991, 0.071179, 0.050645, 0.246012, 0.036413, 0.061952, 0.065526, 0.027198, 0.054436, 0.283031, 0.278686]"
Clc1c2c(c(C)cc1)S(=O)(=O)c1c(cccc1)C2=O,"[-0.095725, 0.141276, -0.087996, -0.160092, 0.179738, -0.39546, -0.109347, -0.129404, 1.058209, -0.556657, -0.561076, -0.115102, -0.026782, -0.080582, -0.067469, -0.065303, -0.075673, 0.406052, -0.414611, 0.139377, 0.134343, 0.126344, 0.127158, 0.137535, 0.1236, 0.118559, 0.119735, 0.129357]"
CCn1cncc1-c1c(-c2ccccc2)ncn1Cc1ccoc1,"[-0.354998, 0.021771, -0.01192, 0.077828, -0.409928, -0.075102, 0.027062, -0.018645, 0.081668, 0.058536, -0.131365, -0.091697, -0.106901, -0.097083, -0.126813, -0.431707, 0.0919, -0.007402, -0.045031, -0.008255, -0.25641, 0.031101, -0.127, -0.044716, 0.118431, 0.101609, 0.109876, 0.08229, 0.078334, 0.120275, 0.11815, 0.097088, 0.104233, 0.101967, 0.105335, 0.11026, 0.116765, 0.094307, 0.10119, 0.14593, 0.121561, 0.127506]"
O=C1NC(C(F)F)Cc2ccc(I)cc21,"[-0.563664, 0.543927, -0.440592, 0.054006, 0.395444, -0.213798, -0.220024, -0.226994, 0.109098, -0.13066, -0.099271, 0.057089, -0.097318, -0.118419, -0.077253, 0.309704, 0.075862, 0.045292, 0.110668, 0.116319, 0.120334, 0.12183, 0.128422]"
Cc1c(NC(C(N)=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,"[-0.368498, 0.125188, -0.057356, -0.359896, -0.01879, 0.590553, -0.68553, -0.559677, 0.052742, -0.1588, -0.090938, -0.108372, -0.087499, -0.130688, 0.414153, -0.516169, -0.148587, 0.177905, -0.188445, -0.084257, -0.123809, -0.082201, -0.174711, -0.036132, -0.244426, 0.135881, 0.127476, 0.133648, 0.26394, 0.082658, 0.334809, 0.354149, 0.104444, 0.103491, 0.104246, 0.106931, 0.112067, 0.113285, 0.106423, 0.103131, 0.106563, 0.129376, 0.120126, 0.102642, 0.118955]"
s1nc(C)c2n([C@@H]3O[C@H](CO)[C@@H](O)C3)c(SC)nc12,"[0.127386, -0.428955, 0.271155, -0.391816, -0.048473, -0.121285, 0.316072, -0.343024, 0.110346, 0.054669, -0.550796, 0.216438, -0.570337, -0.284155, 0.24362, -0.007273, -0.335317, -0.433351, 0.0821, 0.141297, 0.13701, 0.134769, 0.046063, 0.051476, 0.053067, 0.061427, 0.373166, 0.031815, 0.378436, 0.134192, 0.107747, 0.141794, 0.141744, 0.158992]"
COC(=O)[C@@H]1Nc2ccc(Cl)cc2C1=CN(C)C,"[-0.125362, -0.253126, 0.573365, -0.524309, 0.005487, -0.405842, 0.194461, -0.195323, -0.158724, 0.125617, -0.162881, -0.193054, 0.000706, -0.073753, -0.034454, -0.063267, -0.2332, -0.22766, 0.107523, 0.103119, 0.111179, 0.092828, 0.289204, 0.123331, 0.123708, 0.119584, 0.086281, 0.107595, 0.085107, 0.108865, 0.106228, 0.100024, 0.086742]"
COc1ccc2c3c1O[C@@H]1C(=O)[C@@H]4O[C@@H]4[C@@H]4[C@H](C2)N(C)CC[C@@]314,"[-0.130468, -0.196871, 0.153172, -0.231691, -0.166292, 0.074295, -0.106672, 0.108319, -0.238698, 0.048406, 0.419368, -0.443872, -0.03387, -0.244575, 0.091848, -0.114246, 0.101095, -0.214691, -0.208502, -0.231908, -0.020189, -0.199669, 0.064989, 0.094989, 0.108259, 0.094901, 0.114249, 0.10868, 0.09169, 0.107421, 0.089281, 0.085149, 0.052828, 0.09485, 0.093007, 0.102163, 0.100565, 0.076015, 0.046814, 0.07697, 0.086723, 0.096166]"
COc1ccc2c(c1)nc1[nH]c(N(C(C)=O)c3ccc(N)cc3)nn21,"[-0.12896, -0.221969, 0.252599, -0.258716, -0.139503, 0.036227, 0.183114, -0.299993, -0.556306, 0.413346, -0.414468, 0.41676, -0.248065, 0.607275, -0.482336, -0.541043, 0.120958, -0.133497, -0.221759, 0.314437, -0.683918, -0.220626, -0.1444, -0.38391, 0.043432, 0.092501, 0.106548, 0.092891, 0.117701, 0.123852, 0.147082, 0.366159, 0.156697, 0.157605, 0.157039, 0.12292, 0.124945, 0.337324, 0.337693, 0.123763, 0.126597]"
OC1CCCCC1n1ncc2c(Cl)ncnc12,"[-0.574809, 0.215531, -0.205934, -0.119524, -0.12236, -0.17835, 0.047744, 0.065764, -0.251526, -0.006269, -0.17721, 0.327351, -0.089975, -0.431623, 0.283205, -0.41822, 0.278573, 0.377495, 0.034148, 0.086896, 0.083009, 0.072078, 0.072071, 0.076054, 0.074649, 0.084396, 0.08927, 0.086187, 0.131034, 0.090345]"
CC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cn1,"[-0.464278, 0.489411, -0.475592, 0.105154, -0.127849, -0.082868, 0.02806, 0.070923, -0.123212, -0.074348, -0.093339, -0.118645, 0.759859, -0.254321, -0.246884, -0.253883, -0.13148, 0.049991, -0.319691, 0.142847, 0.145234, 0.153081, 0.12843, 0.124671, 0.116713, 0.11709, 0.121445, 0.120534, 0.092947]"
CC(C)CC(NC(=O)C1(N(C)C)Cc2ccccc2C1)C(N)=O,"[-0.360811, 0.125605, -0.364847, -0.20416, 0.033303, -0.422546, 0.491276, -0.542269, 0.105902, -0.159314, -0.230806, -0.228749, -0.238048, 0.066123, -0.152285, -0.115046, -0.108323, -0.153623, 0.073388, -0.237857, 0.597243, -0.693043, -0.576385, 0.101503, 0.104879, 0.10269, 0.032874, 0.107091, 0.102125, 0.104379, 0.08551, 0.090102, 0.082089, 0.281685, 0.078078, 0.103166, 0.104265, 0.10411, 0.10426, 0.082493, 0.094071, 0.107174, 0.110787, 0.100726, 0.098214, 0.111119, 0.102747, 0.103602, 0.351494, 0.344043]"
Cn1ncc(-c2cccc(F)c2)c(CCC(=O)O)c1=O,"[-0.251008, 0.110559, -0.227536, -0.032673, 0.020051, 0.100147, -0.160791, -0.051884, -0.23027, 0.309698, -0.162856, -0.275034, -0.050043, -0.122602, -0.2831, 0.705177, -0.582266, -0.541065, 0.398342, -0.542881, 0.123896, 0.124229, 0.133145, 0.109316, 0.114164, 0.11438, 0.141917, 0.149229, 0.100031, 0.082238, 0.138529, 0.12106, 0.417901]"
S1/C(=C/C(=O)OC)C(=O)N=C1NN=Cc1ccc(N(C)C)cc1,"[-0.045579, -0.045682, -0.219565, 0.629176, -0.523172, -0.258033, -0.123173, 0.553509, -0.472587, -0.548764, 0.353394, -0.183171, -0.177938, 0.03174, 0.007686, -0.111123, -0.212089, 0.197057, -0.071127, -0.226741, -0.225469, -0.207497, -0.086354, 0.163466, 0.108477, 0.101373, 0.111832, 0.313733, 0.095668, 0.109917, 0.11139, 0.115016, 0.095097, 0.104775, 0.105173, 0.09431, 0.114224, 0.116933, 0.104116]"
CC(C)(C)OC(=O)Nc1ccoc1S(N)(=O)=O,"[-0.441924, 0.453699, -0.427249, -0.440496, -0.337802, 0.740742, -0.589977, -0.440213, 0.238371, -0.296482, 0.097407, -0.115432, -0.165536, 1.2128, -0.79373, -0.590148, -0.584937, 0.129754, 0.125652, 0.1311, 0.124884, 0.125205, 0.126919, 0.130889, 0.128484, 0.124622, 0.32485, 0.15676, 0.12852, 0.36589, 0.357379]"
Cc1onc(N)c1S(=O)(=O)Nc1ccncc1,"[-0.427005, 0.376504, -0.05878, -0.369582, 0.416981, -0.657304, -0.432982, 1.229904, -0.576366, -0.548023, -0.544603, 0.308691, -0.263076, 0.109592, -0.386547, 0.11562, -0.263173, 0.159053, 0.159458, 0.160973, 0.34908, 0.364668, 0.330424, 0.130132, 0.089768, 0.086309, 0.140284]"
CN1CCc2c(C#N)c(N3CCCCC3)nc(N3CCCCC3)c2C1,"[-0.230909, -0.176433, -0.01732, -0.193776, 0.117176, -0.200288, 0.293282, -0.492195, 0.319718, -0.134747, -0.028104, -0.150962, -0.119618, -0.150032, -0.021673, -0.467194, 0.316796, -0.214154, -0.013678, -0.143829, -0.12029, -0.144343, -0.017904, -0.14115, -0.03869, 0.077016, 0.098918, 0.101986, 0.076129, 0.048574, 0.098079, 0.102558, 0.073454, 0.086747, 0.074828, 0.077904, 0.074333, 0.071017, 0.067854, 0.083019, 0.060566, 0.079003, 0.056011, 0.0682, 0.0718, 0.080963, 0.06559, 0.066007, 0.077409, 0.080878, 0.078806, 0.055745, 0.065615, 0.051308]"
NCC1CN(C2CCCN(C(=O)OCc3ccccc3)C2)C1,"[-0.69241, 0.04689, -0.025982, -0.073962, -0.255999, 0.108268, -0.190803, -0.138576, -0.008276, -0.220787, 0.647819, -0.603463, -0.32016, 0.037784, 0.057344, -0.142869, -0.101359, -0.100774, -0.096487, -0.136395, -0.06595, -0.070249, 0.280143, 0.274582, 0.05678, 0.037646, 0.064058, 0.06798, 0.067981, 0.050883, 0.082805, 0.073086, 0.086888, 0.077783, 0.068817, 0.06383, 0.081731, 0.078471, 0.107763, 0.103647, 0.102984, 0.104937, 0.114542, 0.093908, 0.071233, 0.070267, 0.06365]"
N#CC1CCCN(C(=O)c2cccc(S(=O)(=O)NCCF)c2)C1,"[-0.46653, 0.29672, -0.00985, -0.157162, -0.147923, -0.040847, -0.169523, 0.46832, -0.539893, -0.019543, -0.079394, -0.073524, -0.071166, -0.10038, 1.155776, -0.583748, -0.580885, -0.549406, -0.014582, 0.074773, -0.204988, -0.09736, -0.057023, 0.108759, 0.090208, 0.095511, 0.097195, 0.080768, 0.083751, 0.083271, 0.124247, 0.121854, 0.123784, 0.326671, 0.098206, 0.081306, 0.060999, 0.0668, 0.12723, 0.107114, 0.090461]"
O1C(C)(C)OC2C1OC(C1OC(C)(C)OC1)C2c1ccccc1,"[-0.382249, 0.545757, -0.466987, -0.463824, -0.348955, 0.090287, 0.29479, -0.33867, 0.11047, 0.11445, -0.354205, 0.551054, -0.469733, -0.47151, -0.346664, 0.003123, -0.131129, 0.083678, -0.148676, -0.092195, -0.109533, -0.08852, -0.155061, 0.139895, 0.137137, 0.135061, 0.133443, 0.137621, 0.139034, 0.058594, 0.032323, 0.060521, 0.071733, 0.131165, 0.133503, 0.131347, 0.134634, 0.122849, 0.133189, 0.070705, 0.071317, 0.091471, 0.101944, 0.103293, 0.10071, 0.104652, 0.098162]"
CN(C)c1nc(-c2ccccc2)nnc1C(F)(F)F,"[-0.233707, -0.035285, -0.226717, 0.320304, -0.404607, 0.347785, -0.002312, -0.10253, -0.094288, -0.075533, -0.099155, -0.10663, -0.265681, -0.089734, -0.175095, 0.764069, -0.248271, -0.258519, -0.245099, 0.1065, 0.125369, 0.11753, 0.113624, 0.117715, 0.106622, 0.105747, 0.111082, 0.106482, 0.110376, 0.109956]"
Cc1sc2nc(NC(=O)c3ccccc3)sc(=O)c2c1C,"[-0.354609, 0.023526, 0.013131, 0.181928, -0.438185, 0.382573, -0.419417, 0.551036, -0.484963, -0.053178, -0.101337, -0.089329, -0.082277, -0.085741, -0.117231, -0.067864, 0.393048, -0.427511, -0.199306, 0.082583, -0.351636, 0.128247, 0.12934, 0.130337, 0.324172, 0.119048, 0.11208, 0.106957, 0.111482, 0.114191, 0.115594, 0.126676, 0.126632]"
s1cc(C(=O)N[C@H](c2nnn([C@@H](C#N)C)c2)C2CCCCC2)cc1,"[0.119016, -0.207095, -0.054097, 0.539112, -0.555792, -0.437801, 0.098087, 0.095367, -0.243152, -0.149347, 0.099626, 0.117098, 0.266964, -0.411127, -0.382966, -0.145216, -0.022216, -0.156451, -0.118309, -0.12647, -0.121078, -0.154303, -0.125821, -0.192986, 0.160327, 0.284189, 0.076831, 0.127717, 0.142605, 0.134862, 0.145556, 0.158517, 0.068596, 0.059823, 0.073281, 0.069358, 0.063762, 0.066638, 0.064137, 0.066259, 0.068603, 0.070044, 0.071806, 0.1352, 0.160847]"
Cc1ccc(CN(C)Cc2cc(C)c(CN)o2)o1,"[-0.407886, 0.276655, -0.29552, -0.252692, 0.186015, -0.119167, -0.158184, -0.225909, -0.105171, 0.20729, -0.322127, 0.028933, -0.341309, 0.086414, 0.007576, -0.689874, -0.212178, -0.208973, 0.127079, 0.137405, 0.13589, 0.150427, 0.14676, 0.093416, 0.090644, 0.097769, 0.099984, 0.072692, 0.076509, 0.09011, 0.150742, 0.116421, 0.113177, 0.115542, 0.079219, 0.082069, 0.280068, 0.290184]"
O=C1C(=O)N(CN2CC=CCC2)c2ccc(Br)cc21,"[-0.379303, 0.343931, 0.41486, -0.440158, -0.227723, 0.080355, -0.20792, -0.017219, -0.150784, -0.113365, -0.139856, -0.026208, 0.182622, -0.163292, -0.076057, 0.081142, -0.133081, -0.088714, -0.119184, 0.082503, 0.080931, 0.083951, 0.057478, 0.106289, 0.096524, 0.083348, 0.086173, 0.062474, 0.048831, 0.125698, 0.12899, 0.136767]"
COCCn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12,"[-0.138676, -0.244151, 0.028854, -0.060633, -0.078692, 0.043639, 0.229564, -0.381487, -0.387492, -0.384244, -0.172377, 0.014882, -0.197884, 0.467646, -0.549773, -0.192185, -0.201012, 0.56131, -0.575195, -0.128924, -0.199645, 0.26515, -0.542022, 0.345654, 0.086848, 0.105764, 0.078812, 0.074662, 0.063128, 0.101596, 0.087373, 0.114036, 0.121113, 0.114055, 0.116959, 0.122227, 0.091892, 0.108162, 0.119458, 0.117131, 0.148278, 0.114211, 0.11071, 0.122785, 0.123189, 0.111634, 0.123669]"
CCOC(=O)c1cnn2c(Cl)c(C(C)C)c(Cl)nc12,"[-0.362266, 0.123258, -0.29726, 0.600547, -0.545096, -0.269275, 0.057637, -0.3059, 0.073921, 0.196594, 0.003385, -0.122039, 0.115692, -0.370448, -0.363122, 0.284562, -0.072576, -0.387393, 0.307282, 0.114789, 0.113367, 0.113918, 0.065472, 0.065987, 0.136805, 0.059935, 0.113096, 0.11692, 0.101937, 0.111546, 0.099768, 0.118953]"
CCC1c2c(C(=O)O)ncn2-c2cccnc2N1C,"[-0.320972, -0.126237, 0.070721, 0.073415, -0.062907, 0.637316, -0.56907, -0.527615, -0.375863, 0.100928, -0.010437, 0.03655, -0.115587, -0.18023, 0.097656, -0.397187, 0.256245, -0.142559, -0.205833, 0.106114, 0.097141, 0.106839, 0.086606, 0.083876, 0.084577, 0.418114, 0.122942, 0.126932, 0.120826, 0.085223, 0.106022, 0.117954, 0.098499]"
NCc1csc(C(CC(=O)O)Cc2ccccc2)n1,"[-0.679245, 0.022949, 0.200047, -0.280925, 0.047282, 0.169742, 0.006409, -0.320899, 0.708483, -0.560384, -0.551832, -0.197992, 0.098405, -0.15119, -0.093693, -0.108035, -0.095422, -0.145439, -0.410815, 0.27565, 0.290978, 0.057693, 0.076965, 0.161644, 0.093254, 0.119345, 0.138144, 0.420327, 0.094651, 0.101827, 0.100813, 0.100702, 0.100454, 0.104096, 0.106013]"
Clc1cc(Cl)cc(N=C(NC#N)NCCC)c1,"[-0.123101, 0.191967, -0.264032, 0.19396, -0.125554, -0.2749, 0.305668, -0.52881, 0.52607, -0.417606, 0.442824, -0.528853, -0.4158, 0.033882, -0.112593, -0.322141, -0.26502, 0.146941, 0.144111, 0.346577, 0.301244, 0.083375, 0.06338, 0.072524, 0.07613, 0.106332, 0.101371, 0.099628, 0.142424]"
CCC1CCc2c(sc(=O)n2CN2CC(C)OC(C)C2)C1,"[-0.32699, -0.110699, 0.038195, -0.148087, -0.170549, 0.110473, -0.062017, -0.084733, 0.433643, -0.513575, -0.185125, 0.081782, -0.19255, -0.116083, 0.232283, -0.397821, -0.342569, 0.233073, -0.409949, -0.107148, -0.174969, 0.101444, 0.097686, 0.099241, 0.068995, 0.062297, 0.051692, 0.076158, 0.0768, 0.095595, 0.080579, 0.081062, 0.078196, 0.06509, 0.081809, 0.029395, 0.117253, 0.117118, 0.116659, 0.045302, 0.121994, 0.104879, 0.118876, 0.089841, 0.059221, 0.084178, 0.092056]"
CC(=O)C1(O)C2c3ccccc3C1c1c(F)c(F)c(F)c(F)c12,"[-0.465403, 0.469178, -0.460082, 0.183015, -0.517106, -0.112509, 0.036318, -0.130258, -0.098583, -0.101484, -0.138759, 0.024365, -0.096023, -0.054515, 0.142216, -0.117248, 0.078094, -0.102244, 0.074849, -0.101676, 0.142368, -0.116843, -0.064504, 0.148935, 0.152758, 0.154944, 0.395927, 0.115482, 0.116484, 0.105236, 0.104853, 0.117042, 0.115173]"
CCn1ncc(NC(=O)c2cc(N)nn2C)c1C(=O)O,"[-0.35405, -0.004508, 0.177067, -0.270159, -0.124407, 0.156469, -0.381595, 0.533513, -0.536954, -0.024706, -0.362144, 0.380159, -0.68473, -0.438336, 0.208585, -0.255703, -0.175636, 0.632394, -0.550936, -0.53008, 0.120712, 0.114418, 0.108499, 0.088408, 0.090836, 0.132587, 0.317125, 0.164285, 0.328011, 0.335546, 0.134286, 0.129294, 0.115051, 0.426699]"
CCC1(OC(=O)c2ccccc2)CC(C)N(C)CC1C,"[-0.321766, -0.160816, 0.285492, -0.321763, 0.588802, -0.540681, -0.07904, -0.097629, -0.102868, -0.076021, -0.104279, -0.095923, -0.29005, 0.175765, -0.382459, -0.224297, -0.227087, -0.061116, -0.025369, -0.354605, 0.106683, 0.101075, 0.103353, 0.092143, 0.079597, 0.114777, 0.115152, 0.109669, 0.115545, 0.112384, 0.101236, 0.102013, 0.02589, 0.109309, 0.11217, 0.118649, 0.078371, 0.098535, 0.101041, 0.077025, 0.049624, 0.067809, 0.110779, 0.106926, 0.105955]"
O=C1N=C(O)/C(=C(\NC2CC2)CC)C(=O)N1C1CCCCC1,"[-0.56959, 0.668116, -0.643851, 0.535391, -0.494521, -0.397319, 0.363008, -0.320596, 0.120081, -0.256864, -0.249213, -0.173964, -0.311289, 0.512191, -0.514891, -0.291309, 0.151257, -0.183236, -0.109405, -0.128863, -0.118479, -0.181766, 0.421086, 0.297088, 0.078894, 0.128799, 0.126087, 0.126212, 0.12285, 0.089327, 0.121716, 0.110856, 0.100189, 0.11497, 0.062541, 0.080259, 0.070547, 0.064021, 0.067487, 0.066739, 0.064086, 0.063746, 0.060568, 0.080182, 0.076859]"
Cc1ccc(-n2c(C)cn(CN(C3CCCC3)C3CC3)c2=O)cc1,"[-0.374653, 0.147421, -0.14842, -0.171209, 0.191237, -0.213853, 0.16203, -0.378531, -0.199727, -0.177673, 0.090512, -0.259642, 0.12823, -0.1817, -0.123217, -0.115354, -0.18338, 0.089259, -0.258547, -0.249218, 0.55534, -0.588488, -0.174398, -0.156692, 0.117337, 0.116177, 0.11733, 0.113201, 0.125037, 0.126778, 0.120707, 0.136942, 0.135228, 0.076268, 0.0677, 0.043352, 0.075936, 0.075325, 0.066385, 0.061256, 0.065073, 0.064211, 0.072523, 0.076901, 0.052346, 0.114275, 0.119323, 0.108812, 0.111906, 0.120708, 0.109637]"
O=C(NCCC1=C(C(C)C)Cc2c1c1c(cc2)OCC1)C,"[-0.668499, 0.642324, -0.440638, 0.032416, -0.174205, -0.020428, 0.02515, 0.09629, -0.359469, -0.361473, -0.219614, 0.025674, -0.033464, -0.059242, 0.206444, -0.25801, -0.144042, -0.283477, 0.079948, -0.185928, -0.476626, 0.315505, 0.070783, 0.057878, 0.091213, 0.09333, 0.051287, 0.106034, 0.106348, 0.103467, 0.103403, 0.107581, 0.107119, 0.111981, 0.112133, 0.127818, 0.114132, 0.071403, 0.070077, 0.098387, 0.100408, 0.149891, 0.154178, 0.152515]"
NC(=O)C(CCSc1ccccc1)c1ccccc1,"[-0.702799, 0.618004, -0.581722, -0.147622, -0.131571, -0.136631, -0.121613, 0.07033, -0.149407, -0.084791, -0.11811, -0.085719, -0.147502, 0.087331, -0.15796, -0.091542, -0.107226, -0.088848, -0.144165, 0.34963, 0.336919, 0.097162, 0.090941, 0.090081, 0.100065, 0.088295, 0.109071, 0.103782, 0.103056, 0.106829, 0.11352, 0.106808, 0.104219, 0.10251, 0.106911, 0.111764]"
Cc1noc(-c2ccc(Br)s2)c1N,"[-0.371543, 0.172803, -0.281135, -0.066034, 0.044208, -0.019144, -0.135526, -0.158301, 0.003444, -0.057702, 0.066635, 0.088743, -0.608129, 0.132195, 0.142758, 0.135479, 0.140149, 0.147202, 0.309556, 0.314342]"
O=C1c2c(cccc2)O[C@@H]2[C@@]1(C#N)[C@H]1C=C[C@@H]2CC1,"[-0.443532, 0.417383, -0.175734, 0.277275, -0.220586, -0.034205, -0.136533, -0.054277, -0.247149, 0.151622, -0.073731, 0.284715, -0.44417, 0.009436, -0.140661, -0.129689, -0.036947, -0.149934, -0.159062, 0.139578, 0.112898, 0.113454, 0.117845, 0.070548, 0.090394, 0.117833, 0.114538, 0.090822, 0.071232, 0.090025, 0.094944, 0.081669]"
CCC(CC#N)NC(CC)c1cccc(Br)c1,"[-0.319387, -0.149547, 0.171466, -0.227891, 0.347478, -0.490802, -0.492185, 0.115692, -0.125471, -0.32303, 0.066132, -0.137965, -0.065141, -0.153352, 0.12619, -0.145226, -0.196553, 0.098623, 0.106498, 0.09851, 0.075169, 0.081663, 0.052222, 0.135, 0.126873, 0.252013, 0.060593, 0.080541, 0.068185, 0.103268, 0.096693, 0.103656, 0.101896, 0.109037, 0.123457, 0.125698]"
O=C1OC(c2ccc(O)cc2)Sc2ccccc21,"[-0.520147, 0.588157, -0.286005, 0.151356, -0.005657, -0.092131, -0.218748, 0.333036, -0.505959, -0.252827, -0.09832, -0.127324, 0.070422, -0.137622, -0.054231, -0.110159, -0.059216, -0.125417, 0.07864, 0.114294, 0.138679, 0.408509, 0.128547, 0.112001, 0.122795, 0.114639, 0.114799, 0.117892]"
N#CCSc1sc(C#N)c(N)c1-c1ccccc1,"[-0.440664, 0.343067, -0.189948, -0.002543, -0.055423, 0.066238, -0.188405, 0.297334, -0.466404, 0.267171, -0.604613, -0.087796, 0.071923, -0.142669, -0.089269, -0.091746, -0.084387, -0.129572, 0.138104, 0.159849, 0.345086, 0.328097, 0.114434, 0.110001, 0.107775, 0.110571, 0.11379]"
O=C(/C=C/c1oc(CO)cc1)/C=C(O)/C=C/c1cc(OC)c(O)cc1,"[-0.52318, 0.497475, -0.194296, -0.133993, 0.216115, -0.20165, 0.178197, 0.051241, -0.550071, -0.243128, -0.225357, -0.42974, 0.381754, -0.462719, -0.229141, -0.089101, 0.087702, -0.272588, 0.153838, -0.186335, -0.133043, 0.226633, -0.476966, -0.240065, -0.139627, 0.119251, 0.129509, 0.070984, 0.085636, 0.377482, 0.151606, 0.147933, 0.14376, 0.390808, 0.134641, 0.114465, 0.119561, 0.097336, 0.111139, 0.099016, 0.401851, 0.13199, 0.111075]"
OC12C(O)C(C)(C(O)CC1)CCC1C(C)(C)CC21,"[-0.587709, 0.258406, 0.142182, -0.543928, 0.060232, -0.371934, 0.21591, -0.570147, -0.176865, -0.216253, -0.177417, -0.14964, -0.050998, 0.214811, -0.379291, -0.383378, -0.231715, -0.095141, 0.381734, 0.034656, 0.369724, 0.095322, 0.112679, 0.111168, 0.022408, 0.370664, 0.086985, 0.083874, 0.091201, 0.07945, 0.07508, 0.073108, 0.063804, 0.075973, 0.057237, 0.108251, 0.100012, 0.106034, 0.104981, 0.105645, 0.102233, 0.08411, 0.082494, 0.064048]"
O=C(N/C=C/c1c(OC)ccc2c1cc(OC)cc2)NC,"[-0.625145, 0.660853, -0.409057, 0.082615, -0.233365, -0.061605, 0.209703, -0.192886, -0.134682, -0.237362, -0.123595, 0.023013, 0.059983, -0.291223, 0.267702, -0.21522, -0.133886, -0.2463, -0.104755, -0.440846, -0.163173, 0.300069, 0.10941, 0.114326, 0.095436, 0.09696, 0.109637, 0.118441, 0.109398, 0.122738, 0.095202, 0.095957, 0.108159, 0.12039, 0.109448, 0.306724, 0.116356, 0.091967, 0.088613]"
CCOC(=O)Cc1c(Cl)ccnc1C(F)(F)F,"[-0.368399, 0.129522, -0.29219, 0.618907, -0.538196, -0.333118, 0.041965, 0.145833, -0.069228, -0.18467, 0.124397, -0.313955, 0.006173, 0.7306, -0.236999, -0.245906, -0.235621, 0.116245, 0.118366, 0.117434, 0.06648, 0.068298, 0.144106, 0.144293, 0.145085, 0.100578]"
N#Cc1c2c(c[nH]c1=O)C(=O)CC(c1ccco1)C2,"[-0.43925, 0.304919, -0.18896, 0.171985, -0.204533, 0.157833, -0.307283, 0.526162, -0.537521, 0.476253, -0.499633, -0.285425, -0.009516, 0.191042, -0.260616, -0.202444, 0.014588, -0.166942, -0.211032, 0.127597, 0.349877, 0.126224, 0.128599, 0.092509, 0.150378, 0.143028, 0.114705, 0.123304, 0.11415]"
CCCC1Nc2ccc(C(=O)O)cc2C2C=CCC12,"[-0.331166, -0.07384, -0.192035, 0.140005, -0.409231, 0.222528, -0.223622, -0.080951, -0.132923, 0.643938, -0.614449, -0.555722, -0.126584, -0.031357, -0.003965, -0.170535, -0.114604, -0.156171, -0.045789, 0.100225, 0.103568, 0.103605, 0.064536, 0.066937, 0.084968, 0.086579, 0.037367, 0.279213, 0.132397, 0.110127, 0.428371, 0.115661, 0.075248, 0.113959, 0.111686, 0.086198, 0.087483, 0.068344]"
Brc1c(CSCCNC(=NC#N)NCC)nccc1,"[-0.099641, 0.014073, 0.222599, -0.217743, -0.106989, -0.185332, 0.030267, -0.435245, 0.548858, -0.527499, 0.44479, -0.60996, -0.405993, 0.089395, -0.356573, -0.348149, 0.092321, -0.130064, -0.080967, 0.124751, 0.120955, 0.118154, 0.113217, 0.064376, 0.085999, 0.314611, 0.291823, 0.070461, 0.060061, 0.11078, 0.121314, 0.112645, 0.093785, 0.129136, 0.129786]"
S=C(NC1CC1)[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O,"[-0.488337, 0.251933, -0.288062, 0.134859, -0.250842, -0.255281, 0.063024, -0.309345, 0.222286, -0.14002, 0.260677, -0.455767, 0.275101, -0.50078, 0.44057, -0.633655, -0.055962, -0.386007, 0.137444, 0.093517, -0.534673, 0.165973, -0.535379, 0.249018, 0.077423, 0.127367, 0.123639, 0.124709, 0.118182, 0.101636, 0.069978, 0.086675, 0.359069, 0.352179, 0.12867, 0.067551, 0.361115, 0.061318, 0.380195]"
CCOC(=O)c1cc2c(C)n(C)c(C)c2ccc1=O,"[-0.363276, 0.124722, -0.296867, 0.590128, -0.538518, -0.216983, -0.040049, -0.094978, 0.12733, -0.385364, 0.003426, -0.220921, 0.116769, -0.382731, -0.087776, -0.055437, -0.251355, 0.494873, -0.473565, 0.114328, 0.112416, 0.115244, 0.060932, 0.066619, 0.105624, 0.139261, 0.127115, 0.125582, 0.112939, 0.12348, 0.124153, 0.124581, 0.123933, 0.137424, 0.101227, 0.135714]"
O=C1N=C(Br)SC1Cc1ccc(F)cc1,"[-0.452531, 0.585621, -0.447372, 0.244717, 0.009684, -0.032575, -0.110717, -0.183479, 0.079887, -0.118622, -0.224283, 0.294029, -0.165657, -0.223689, -0.12165, 0.132911, 0.105735, 0.112171, 0.118953, 0.141591, 0.142748, 0.112527]"
Clc1cc(Cl)cc(N2C(=S)N(C=O)CC2)c1,"[-0.117781, 0.191185, -0.238205, 0.193976, -0.1227, -0.258166, 0.217699, -0.107706, 0.346621, -0.52572, -0.153513, 0.417461, -0.478288, -0.040142, -0.030203, -0.246791, 0.155102, 0.15543, 0.08043, 0.10745, 0.103794, 0.104402, 0.100886, 0.144778]"
S(=O)(=O)(/C(C#N)=C/c1cscc1)C(C)(C)C,"[1.008319, -0.573085, -0.556719, -0.174759, 0.297049, -0.413392, -0.008129, 0.06947, -0.206744, 0.164843, -0.186041, -0.1483, 0.145107, -0.394076, -0.390947, -0.380151, 0.14278, 0.15965, 0.162051, 0.140225, 0.125645, 0.137993, 0.114897, 0.127461, 0.133986, 0.118034, 0.135248, 0.125869, 0.123719]"
S(c1ncccc1O)C1C(CO)OC(OC)C(O)C1O,"[-0.139388, 0.061025, -0.300138, 0.063241, -0.118121, -0.154168, 0.257735, -0.465582, -0.110194, 0.150625, 0.035917, -0.538513, -0.347724, 0.298625, -0.310342, -0.13589, 0.115573, -0.563387, 0.186897, -0.559207, 0.093139, 0.125302, 0.141405, 0.380052, 0.095676, 0.06637, 0.081147, 0.066691, 0.347248, 0.035758, 0.10839, 0.08805, 0.090047, 0.076248, 0.385272, 0.050034, 0.342188]"
CC(=O)Oc1ccc2c(OC(C)=O)c(C(C)=O)oc2c1,"[-0.506119, 0.694956, -0.533538, -0.311893, 0.283894, -0.224095, -0.052792, -0.116905, 0.169865, -0.254043, 0.699021, -0.506144, -0.504453, -0.032716, 0.492297, -0.46145, -0.482743, -0.17101, 0.248745, -0.302278, 0.163894, 0.166353, 0.162348, 0.143195, 0.124706, 0.1725, 0.166383, 0.161096, 0.148689, 0.144268, 0.148017, 0.169953]"
CN(C)CCC1(c2ccccc2)C=Cc2ccccc21,"[-0.22479, -0.142725, -0.227128, -0.026106, -0.195081, 0.073458, 0.067089, -0.139031, -0.095384, -0.112831, -0.096802, -0.152344, -0.136468, -0.156651, 0.057156, -0.146565, -0.108851, -0.108045, -0.129385, 0.021593, 0.072924, 0.097666, 0.096872, 0.096489, 0.096648, 0.072917, 0.041973, 0.065656, 0.084478, 0.083985, 0.098496, 0.101828, 0.101345, 0.101404, 0.103305, 0.12314, 0.12204, 0.10805, 0.09933, 0.101106, 0.109236]"
c1ccc(N=C(N2CCOCC2)n2nnc3ccccc23)cc1,"[-0.126046, -0.083742, -0.185206, 0.241686, -0.483184, 0.399858, -0.170167, -0.067494, 0.045254, -0.304339, 0.043, -0.056851, -0.041939, -0.084749, -0.244441, 0.10702, -0.131118, -0.103498, -0.072808, -0.148984, 0.087656, -0.187421, -0.077345, 0.099232, 0.101631, 0.116071, 0.082202, 0.099011, 0.056535, 0.07955, 0.057788, 0.081996, 0.097388, 0.079145, 0.129161, 0.111421, 0.110215, 0.122507, 0.117011, 0.103994]"
CCOC(=O)c1sc(C=CN(C)C)nc1C(F)(F)F,"[-0.365707, 0.125869, -0.286456, 0.576961, -0.549177, -0.207835, 0.037118, 0.234646, -0.342492, 0.062687, 0.095105, -0.239455, -0.251534, -0.403881, 0.031059, 0.752582, -0.246739, -0.246152, -0.247648, 0.116877, 0.119477, 0.116142, 0.06953, 0.069368, 0.139301, 0.110395, 0.114131, 0.120695, 0.131455, 0.126334, 0.113106, 0.124239]"
S=C(N1c2nc3c(n2CC1)cccc3)Nc1ccccc1,"[-0.546941, 0.392329, -0.164715, 0.391083, -0.517394, 0.155509, 0.08906, -0.117116, -0.018348, -0.02156, -0.1829, -0.109129, -0.122066, -0.166796, -0.364235, 0.222725, -0.162865, -0.08767, -0.103787, -0.087266, -0.179075, 0.096269, 0.095172, 0.096387, 0.095769, 0.119059, 0.105492, 0.105524, 0.126286, 0.290925, 0.123077, 0.109404, 0.105055, 0.106744, 0.125993]"
CNCC1(CN(C)C(C)C(C)(C)C)CCOCC1,"[-0.177401, -0.388837, -0.040707, 0.11155, -0.086374, -0.158096, -0.223068, 0.098534, -0.388987, 0.212006, -0.374785, -0.382231, -0.380165, -0.222687, 0.072906, -0.315176, 0.081369, -0.222769, 0.095068, 0.065128, 0.091069, 0.220502, 0.037645, 0.062177, 0.065996, 0.047281, 0.082183, 0.098625, 0.073699, 0.043971, 0.110835, 0.106187, 0.109138, 0.104588, 0.104071, 0.100139, 0.104827, 0.104554, 0.103229, 0.106863, 0.101595, 0.106556, 0.085541, 0.089208, 0.0383, 0.061473, 0.037272, 0.055156, 0.091906, 0.080135]"
CC1(C)C(C(=O)NC(C#N)C2CCOC2)C1(C)C,"[-0.378746, 0.167386, -0.375244, -0.302102, 0.588113, -0.553567, -0.447402, 0.111231, 0.266474, -0.434011, -0.043995, -0.19541, 0.074235, -0.302361, 0.029783, 0.176558, -0.369115, -0.373411, 0.118957, 0.106393, 0.104702, 0.111357, 0.111323, 0.108971, 0.132469, 0.294892, 0.112309, 0.081433, 0.091807, 0.086461, 0.044416, 0.067722, 0.05479, 0.073473, 0.113598, 0.107803, 0.107404, 0.108417, 0.109011, 0.113874]"
CC(C)(C)OC(=O)N1CCCCC1C1(CN)CCC1,"[-0.435928, 0.451762, -0.421021, -0.440281, -0.357189, 0.660031, -0.594555, -0.255229, 0.001415, -0.149086, -0.115867, -0.168029, 0.083841, 0.066603, 0.009415, -0.678921, -0.204221, -0.129841, -0.19372, 0.124421, 0.122315, 0.119953, 0.119357, 0.119623, 0.119673, 0.125243, 0.128034, 0.122362, 0.060101, 0.066096, 0.084774, 0.077714, 0.067999, 0.0652, 0.075897, 0.084805, 0.056076, 0.057879, 0.068738, 0.27591, 0.272931, 0.082973, 0.077641, 0.068304, 0.07035, 0.079078, 0.077374]"
Cc1ncc(-c2nsc3occ(Br)c23)o1,"[-0.445395, 0.470493, -0.443239, -0.066323, 0.122505, 0.19219, -0.372273, 0.177532, 0.128729, -0.102668, -0.015554, 0.002667, -0.044675, -0.14524, -0.206653, 0.154782, 0.15721, 0.155343, 0.137405, 0.143164]"
COc1ccc(-c2cc(N3CCOCC3)c(C#N)c(=O)o2)cc1OC,"[-0.134552, -0.173847, 0.159835, -0.218203, -0.114677, -0.010016, 0.307999, -0.377352, 0.260665, -0.055364, -0.078014, 0.043188, -0.300341, 0.039427, -0.072537, -0.305533, 0.308277, -0.486008, 0.574596, -0.542224, -0.238317, -0.211644, 0.15365, -0.199417, -0.131947, 0.100962, 0.114122, 0.10108, 0.123011, 0.113191, 0.140721, 0.108109, 0.094042, 0.089676, 0.056456, 0.083664, 0.062752, 0.088736, 0.102468, 0.139457, 0.097497, 0.096974, 0.089439]"
Cc1cccc(C)c1C(C)OC(=O)c1ncn(-c2ccccc2)n1,"[-0.37461, 0.118872, -0.179233, -0.095976, -0.175094, 0.134167, -0.375724, -0.091263, 0.232014, -0.406463, -0.260441, 0.54667, -0.511116, 0.160121, -0.373606, 0.102903, 0.128266, 0.144665, -0.177794, -0.069865, -0.101087, -0.070919, -0.160139, -0.290258, 0.119737, 0.116982, 0.121205, 0.10294, 0.099529, 0.105711, 0.111066, 0.107886, 0.110961, 0.052302, 0.126658, 0.126552, 0.128609, 0.134971, 0.12206, 0.108745, 0.109573, 0.112099, 0.128327]"
Cn1c(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc(=O)n(C)c1=O,"[-0.215419, -0.152192, 0.383299, -0.422151, 0.555643, -0.457835, -0.298428, -0.357548, 0.756724, -0.225851, -0.232316, -0.230393, 0.754314, -0.232924, -0.220999, -0.233996, -0.453554, 0.543871, -0.54646, -0.184331, -0.201329, 0.570379, -0.565461, 0.118627, 0.143817, 0.115846, 0.302165, 0.150633, 0.153464, 0.141109, 0.184369, 0.116824, 0.127066, 0.113038]"
O=C1c2c(c(O)c3c(c2)CC(O)(C)C(O)C3)C(=O)C=C1OC,"[-0.420344, 0.361561, -0.033172, -0.224078, 0.29761, -0.465359, -0.03629, 0.100178, -0.160591, -0.266576, 0.322017, -0.604193, -0.431405, 0.185015, -0.560095, -0.205427, 0.4664, -0.48066, -0.360811, 0.197467, -0.153621, -0.137393, 0.382912, 0.12116, 0.108204, 0.109216, 0.391705, 0.120004, 0.123973, 0.125804, 0.043475, 0.376485, 0.107701, 0.109721, 0.151027, 0.109259, 0.108729, 0.120389]"
CN(C)c1cccc(F)c1C(C)(O)C(F)(F)F,"[-0.224509, -0.120668, -0.226632, 0.16695, -0.195368, -0.049098, -0.231341, 0.270196, -0.143644, -0.17837, 0.225876, -0.420708, -0.563749, 0.704849, -0.249356, -0.253166, -0.236051, 0.089783, 0.108504, 0.107945, 0.114411, 0.10906, 0.089624, 0.115799, 0.114343, 0.14514, 0.133795, 0.128973, 0.137005, 0.330407]"
s1c2c(nc(-c3cc([N+]([O-])=O)ccc3)c1=NO)cccc2,"[-0.003674, -0.008945, 0.173692, -0.342076, 0.190304, 0.043444, -0.124257, 0.054593, 0.587439, -0.398477, -0.387259, -0.103669, -0.073771, -0.081936, 0.065947, -0.138128, -0.354101, -0.14516, -0.098484, -0.084313, -0.130287, 0.128311, 0.131256, 0.121826, 0.113131, 0.393918, 0.125175, 0.110862, 0.113328, 0.12131]"
CN(Cc1ccccc1F)C(=O)Nc1nnc2ccccn12,"[-0.224021, -0.170927, -0.053031, -0.042461, -0.125354, -0.120117, -0.064894, -0.226747, 0.250262, -0.140548, 0.612705, -0.589195, -0.481761, 0.368571, -0.328726, -0.325164, 0.258987, -0.179706, -0.06925, -0.157387, 0.034766, -0.054362, 0.112752, 0.126953, 0.099845, 0.08881, 0.107889, 0.112419, 0.109206, 0.108305, 0.137926, 0.319155, 0.143336, 0.118178, 0.126402, 0.117183]"
CNCc1c(C)noc1-c1c(OC)cc(OC)cc1OC,"[-0.181216, -0.385606, 0.023553, -0.142284, 0.233617, -0.371654, -0.306103, -0.088082, 0.179151, -0.261813, 0.280487, -0.192256, -0.128545, -0.408132, 0.32276, -0.204397, -0.129968, -0.414729, 0.292127, -0.191254, -0.124194, 0.070281, 0.093156, 0.088688, 0.247397, 0.049506, 0.070772, 0.12065, 0.130432, 0.131966, 0.111784, 0.100775, 0.096843, 0.141355, 0.09939, 0.109981, 0.098082, 0.140287, 0.0926, 0.101866, 0.10273]"
COc1ccc(-c2cc(CC#N)c(C)s2)cc1OC,"[-0.132989, -0.194225, 0.155302, -0.224541, -0.144752, 0.067801, 0.007309, -0.235754, 0.016193, -0.175563, 0.336442, -0.484552, 0.034279, -0.358258, 0.00441, -0.272285, 0.162198, -0.194621, -0.130693, 0.111086, 0.098034, 0.096643, 0.121497, 0.112778, 0.136052, 0.143586, 0.135745, 0.12541, 0.134717, 0.127061, 0.114537, 0.098199, 0.110006, 0.09895]"
NC(c1ccco1)c1nc(-c2cccs2)cs1,"[-0.683192, 0.095904, 0.161503, -0.242396, -0.197473, 0.023351, -0.157853, 0.170807, -0.385422, 0.187161, -0.02827, -0.163184, -0.115875, -0.198173, 0.076043, -0.263364, 0.074625, 0.291774, 0.297683, 0.077383, 0.146434, 0.144592, 0.114937, 0.128848, 0.125554, 0.151764, 0.166839]"
CNCc1sc(N(Cc2cccs2)C(C)C)nc1C,"[-0.177308, -0.387768, 0.011541, -0.12005, -0.081657, 0.278287, -0.165321, -0.046313, -0.001222, -0.169798, -0.116313, -0.192814, 0.048212, 0.238819, -0.391844, -0.391891, -0.460513, 0.218241, -0.371854, 0.065261, 0.087471, 0.094518, 0.23721, 0.069844, 0.056963, 0.101521, 0.087914, 0.124721, 0.12573, 0.150989, 0.048078, 0.11378, 0.115869, 0.104769, 0.110699, 0.115039, 0.111771, 0.116488, 0.114008, 0.126921]"
N#Cc1nn(CC(F)F)cc1I,"[-0.408487, 0.275176, 0.101032, -0.293789, 0.22224, -0.197471, 0.433709, -0.217056, -0.22415, -0.102118, -0.089313, -0.000495, 0.137076, 0.146533, 0.060107, 0.157005]"
CCOC(=O)C1=C(COC(=O)c2cc(C)sc2C)NC(=O)NC1,"[-0.366613, 0.123349, -0.289194, 0.564452, -0.558515, -0.274069, 0.247447, -0.003819, -0.279342, 0.588335, -0.513847, -0.163452, -0.220203, 0.098097, -0.359429, 0.009479, 0.1203, -0.374086, -0.424737, 0.68833, -0.626048, -0.447954, 0.060784, 0.113094, 0.114475, 0.117239, 0.064615, 0.063855, 0.107406, 0.109155, 0.136805, 0.125754, 0.135837, 0.12636, 0.134416, 0.131231, 0.141009, 0.313916, 0.333051, 0.06716, 0.065356]"
CC(=O)Nc1nc(C)c(-c2sccc2C)s1,"[-0.482286, 0.655208, -0.560005, -0.422704, 0.325838, -0.474363, 0.25651, -0.383419, -0.115609, -0.064579, 0.040311, -0.180725, -0.17866, 0.117854, -0.359937, -0.020186, 0.15589, 0.163693, 0.156051, 0.335085, 0.131982, 0.134452, 0.127154, 0.150992, 0.129255, 0.123491, 0.116019, 0.122685]"
O=c1c(O)ccccc1C1OCCc2c1cccc2,"[-0.485688, 0.333204, 0.227276, -0.460087, -0.201191, -0.05338, -0.111861, -0.065572, -0.07656, 0.133402, -0.299222, 0.068621, -0.210339, 0.074357, -0.019689, -0.137843, -0.105207, -0.106013, -0.152532, 0.394346, 0.137165, 0.108303, 0.102372, 0.099067, 0.073616, 0.071916, 0.042545, 0.096957, 0.096079, 0.112393, 0.104766, 0.103533, 0.105267]"
O=C(OC)c1c(=N)n(CC)c2nc3n(c(=O)c2c1)cccc3,"[-0.529773, 0.607808, -0.258095, -0.12456, -0.186054, 0.413307, -0.713918, -0.147984, 0.039193, -0.355554, 0.355929, -0.506968, 0.368916, -0.100606, 0.473754, -0.524725, -0.235075, -0.033055, 0.046848, -0.163638, -0.017204, -0.203322, 0.101247, 0.103411, 0.11094, 0.313401, 0.075431, 0.085338, 0.113031, 0.11402, 0.118855, 0.131695, 0.126683, 0.13225, 0.12473, 0.143742]"
Fc1c(C(C#N)c2n3ncnc3nc(C)c2)cccc1,"[-0.143125, 0.253087, -0.05516, -0.068606, 0.296659, -0.426546, 0.204207, 0.057637, -0.339409, 0.200486, -0.49099, 0.428472, -0.434516, 0.382023, -0.41476, -0.299783, -0.107102, -0.107384, -0.051725, -0.218369, 0.140096, 0.128802, 0.134702, 0.146377, 0.146606, 0.143992, 0.120751, 0.112254, 0.113706, 0.147617]"
CCC1CNCCN1C1OC(CO)C(O)C(O)C1O,"[-0.321728, -0.128833, 0.092171, -0.049787, -0.431275, -0.007116, -0.055632, -0.270805, 0.227895, -0.337854, 0.075878, 0.064592, -0.535346, 0.138233, -0.547929, 0.14733, -0.55126, 0.093303, -0.555652, 0.094461, 0.09994, 0.096992, 0.06884, 0.07203, 0.053745, 0.069626, 0.058412, 0.231875, 0.069198, 0.059287, 0.05478, 0.073042, 0.037845, 0.045131, 0.077066, 0.058165, 0.359738, 0.034463, 0.372871, 0.051449, 0.377131, 0.062403, 0.375323]"
CC(C)(C)C1CCC(CC(=O)O)(n2cnnn2)CC1,"[-0.384933, 0.232407, -0.378475, -0.38867, -0.020075, -0.145299, -0.216797, 0.23331, -0.372026, 0.712314, -0.555458, -0.548035, 0.062686, 0.095612, -0.296864, -0.100094, -0.145883, -0.201335, -0.147616, 0.106509, 0.107105, 0.104451, 0.103181, 0.106605, 0.109026, 0.101706, 0.107554, 0.105803, 0.049551, 0.068052, 0.08157, 0.097725, 0.095043, 0.148528, 0.149047, 0.424431, 0.158164, 0.090322, 0.093018, 0.082556, 0.075284]"
Fc1ccc(C2=CCN(c3ncccn3)CC2)cc1,"[-0.169966, 0.295804, -0.232909, -0.108781, 0.041808, 0.052895, -0.195288, -0.007234, -0.179703, 0.470935, -0.44832, 0.159908, -0.267258, 0.161754, -0.450853, -0.018051, -0.185915, -0.112842, -0.231679, 0.141158, 0.110027, 0.111195, 0.073909, 0.087206, 0.087704, 0.128806, 0.087429, 0.075738, 0.07766, 0.092831, 0.097301, 0.114312, 0.140422]"
Nc1c(-c2ccccc2)ncnc1N1CCCCC1,"[-0.616733, 0.088021, 0.138514, 0.041796, -0.133707, -0.097073, -0.099821, -0.094282, -0.126048, -0.418965, 0.222639, -0.427855, 0.260252, -0.217502, -0.013082, -0.145676, -0.11976, -0.1444, -0.019662, 0.304497, 0.304409, 0.113031, 0.106221, 0.105007, 0.107107, 0.111267, 0.073822, 0.066856, 0.054299, 0.082845, 0.070703, 0.067302, 0.06578, 0.079889, 0.078063, 0.055509, 0.076737]"
CCN1C(=O)C2(CCC3CN(Cc4c(C)noc4C)CC23)N=C1C,"[-0.357766, 0.049284, -0.229083, 0.45448, -0.507692, 0.133896, -0.168999, -0.145155, -0.005014, -0.067247, -0.195345, -0.022511, -0.17713, 0.218715, -0.37645, -0.318927, -0.095333, 0.265548, -0.40207, -0.076851, -0.058869, -0.527413, 0.412036, -0.423979, 0.10792, 0.118503, 0.115098, 0.07923, 0.073652, 0.096048, 0.088269, 0.075692, 0.072536, 0.052208, 0.065244, 0.072955, 0.075803, 0.05813, 0.133641, 0.13095, 0.13708, 0.131007, 0.137012, 0.142458, 0.07841, 0.072966, 0.068154, 0.146367, 0.142215, 0.150329]"
CSc1c(C#N)c(N)c(C#N)c(N)c1NC(C)=O,"[-0.354187, -0.014952, 0.007902, -0.174241, 0.285282, -0.464693, 0.316047, -0.606497, -0.22515, 0.295426, -0.459577, 0.266465, -0.59276, 0.025447, -0.445227, 0.632344, -0.478261, -0.59958, 0.152505, 0.135402, 0.14367, 0.350756, 0.343133, 0.342687, 0.349562, 0.3154, 0.132803, 0.159353, 0.160939]"
CC(C)(C)C(=O)Nc1ccc(F)c(F)c1C(=O)O,"[-0.378368, 0.150844, -0.375476, -0.37807, 0.518297, -0.50089, -0.41536, 0.277064, -0.190864, -0.147352, 0.14779, -0.135872, 0.196758, -0.11234, -0.278964, 0.672701, -0.551296, -0.522533, 0.117361, 0.120164, 0.111617, 0.112577, 0.111708, 0.110293, 0.110966, 0.119674, 0.118141, 0.275968, 0.137597, 0.153094, 0.424772]"
CN1CC2(CCNCC2)Nc2cc3c(cc21)OCCO3,"[-0.218366, -0.125127, -0.117288, 0.260276, -0.233227, 0.020809, -0.455602, 0.039852, -0.230797, -0.439002, 0.160459, -0.322841, 0.131785, 0.110415, -0.294218, 0.071807, -0.251474, 0.016715, 0.016272, -0.249586, 0.101443, 0.10713, 0.086214, 0.084525, 0.066839, 0.08508, 0.078565, 0.046114, 0.066506, 0.239962, 0.047068, 0.044056, 0.095994, 0.094042, 0.273084, 0.140466, 0.13128, 0.089278, 0.070529, 0.088799, 0.072163]"
Clc1sc2c(c1)S(=O)(=O)NCN2CC,"[-0.066892, 0.031709, 0.030517, 0.148249, -0.275198, -0.157591, 1.220835, -0.584351, -0.614199, -0.585623, 0.145399, -0.136567, 0.027962, -0.357152, 0.156946, 0.34657, 0.058954, 0.100511, 0.082802, 0.080078, 0.112287, 0.12005, 0.114702]"
CN(C)CC(Nc1nc(N)nc2c1CCNCC2)c1ccccc1,"[-0.228981, -0.11829, -0.227845, -0.083525, 0.099904, -0.409531, 0.385521, -0.554585, 0.602851, -0.687639, -0.577946, 0.269471, -0.19284, -0.152852, 0.017513, -0.457666, 0.035192, -0.205692, 0.061489, -0.144935, -0.09249, -0.114016, -0.094635, -0.137666, 0.098165, 0.097009, 0.073232, 0.099976, 0.101487, 0.073927, 0.060339, 0.074786, 0.065345, 0.263698, 0.336806, 0.335965, 0.079787, 0.074696, 0.060469, 0.065714, 0.240087, 0.043864, 0.057151, 0.101921, 0.100858, 0.099588, 0.09763, 0.102128, 0.10146, 0.103105]"
Clc1nc2c(cn1)N(C)Cc1c(cccc1)N2C,"[-0.14223, 0.433635, -0.463044, 0.295131, 0.00479, 0.037637, -0.430392, -0.110028, -0.229497, -0.067058, 0.001071, 0.128016, -0.180043, -0.087244, -0.11143, -0.137803, -0.104628, -0.207816, 0.100824, 0.11366, 0.110713, 0.094606, 0.100137, 0.076876, 0.121662, 0.10539, 0.105674, 0.10873, 0.111865, 0.116559, 0.104239]"
COc1c(C(=O)O)c(O)c(S(N)(=O)=O)c2occc12,"[-0.134065, -0.217919, 0.265051, -0.346809, 0.670372, -0.537764, -0.52173, 0.39053, -0.455413, -0.353209, 1.278185, -0.805044, -0.58963, -0.594654, 0.261514, -0.163366, 0.049232, -0.211145, -0.130615, 0.108105, 0.109485, 0.122617, 0.379977, 0.402541, 0.359504, 0.369881, 0.138631, 0.155739]"
Cc1nnc(N2CCCC3(CN(c4ccccn4)CCO3)C2)o1,"[-0.431357, 0.412035, -0.330627, -0.394011, 0.435275, -0.153288, -0.026411, -0.138931, -0.227154, 0.257516, -0.125679, -0.167007, 0.33529, -0.250883, -0.023284, -0.204939, 0.103752, -0.412912, -0.06808, 0.040232, -0.312703, -0.104737, -0.271221, 0.149344, 0.15667, 0.148668, 0.0673, 0.089044, 0.087245, 0.088931, 0.089808, 0.095812, 0.081916, 0.092727, 0.124263, 0.107366, 0.115851, 0.083897, 0.08899, 0.070195, 0.058237, 0.082562, 0.098909, 0.08139]"
CCOC(=O)c1[nH]c2ccccc2c(=O)c1Br,"[-0.362611, 0.125264, -0.253492, 0.549899, -0.51668, 0.067415, -0.283583, 0.220866, -0.199575, -0.054828, -0.114634, -0.073214, -0.106357, 0.378854, -0.503711, -0.09366, -0.065966, 0.118535, 0.119742, 0.11807, 0.070998, 0.074358, 0.31318, 0.13152, 0.109187, 0.113906, 0.116517]"
Cc1cnnn1Cc1ncn2c1CN(c1ncccn1)CCC2,"[-0.383283, 0.168262, -0.168583, -0.253425, -0.123841, 0.081747, -0.073831, 0.081993, -0.414315, 0.077429, -0.023245, 0.012501, -0.067624, -0.198736, 0.465403, -0.438688, 0.172784, -0.244341, 0.152865, -0.445706, -0.027221, -0.177348, -0.024225, 0.136227, 0.119809, 0.126736, 0.140572, 0.101474, 0.105535, 0.113188, 0.099152, 0.09374, 0.084003, 0.128733, 0.087708, 0.079891, 0.072423, 0.090543, 0.098474, 0.094077, 0.079143]"
Cc1ocnc1C1NCCC1NC(=O)OC(C)(C)C,"[-0.396977, 0.213623, -0.197017, 0.198279, -0.418139, 0.017826, 0.08619, -0.459476, 0.017418, -0.211967, 0.150427, -0.509571, 0.726281, -0.597142, -0.384743, 0.455196, -0.423469, -0.435971, -0.438135, 0.14169, 0.131587, 0.134156, 0.117744, 0.055474, 0.241069, 0.073781, 0.049998, 0.090169, 0.088739, 0.066674, 0.310966, 0.12113, 0.121156, 0.120632, 0.126583, 0.121597, 0.124361, 0.124333, 0.121414, 0.124113]"
CCOc1cc(CCC(=O)N2CC(C)CC(C)C2)cc(N)c1O,"[-0.366021, 0.124048, -0.252006, 0.143723, -0.333852, 0.124775, -0.141366, -0.254733, 0.515687, -0.565992, -0.209451, -0.067134, 0.052707, -0.361125, -0.19384, 0.056114, -0.358823, -0.053791, -0.314228, 0.204888, -0.65699, 0.06995, -0.473348, 0.115521, 0.114987, 0.114189, 0.060491, 0.061708, 0.114558, 0.08706, 0.087848, 0.107512, 0.108331, 0.075426, 0.080106, 0.052737, 0.107039, 0.104694, 0.103364, 0.073666, 0.077494, 0.054161, 0.104821, 0.104656, 0.101896, 0.08578, 0.068858, 0.119321, 0.321857, 0.315981, 0.386746]"
NCc1ccccc1-c1cccc(-c2cc(=O)n(O)c3ncccc23)c1,"[-0.672218, 0.026324, 0.023861, -0.149262, -0.10039, -0.103486, -0.141199, 0.008586, 0.081226, -0.146406, -0.076947, -0.142588, 0.068406, 0.09243, -0.294006, 0.45957, -0.561725, 0.050534, -0.385307, 0.26745, -0.381418, 0.126566, -0.17574, -0.046201, -0.078367, -0.18145, 0.263603, 0.280215, 0.07063, 0.064731, 0.105985, 0.104294, 0.103647, 0.107677, 0.112038, 0.10699, 0.115187, 0.158739, 0.387128, 0.096311, 0.125092, 0.111344, 0.118145]"
COc1cccc(Cl)c1CN1CC(C)OC(C(N)=O)C1,"[-0.133919, -0.198654, 0.226115, -0.253784, -0.053367, -0.200252, 0.131861, -0.119281, -0.09051, -0.054734, -0.191294, -0.112595, 0.237298, -0.397123, -0.325851, 0.060545, 0.57865, -0.687191, -0.58583, -0.089522, 0.096923, 0.099315, 0.111279, 0.120509, 0.112983, 0.121984, 0.065307, 0.082311, 0.088257, 0.073457, 0.030143, 0.11754, 0.115705, 0.117309, 0.072286, 0.349435, 0.333517, 0.083567, 0.067613]"
s1c2[n+](c(-c3ccc([N+]([O-])=O)cc3)c1)CCS2,"[0.28683, 0.0462, -0.003577, 0.15453, 0.041752, -0.106261, -0.097813, 0.066865, 0.57798, -0.369461, -0.369382, -0.095832, -0.109405, -0.25552, 0.004213, -0.150432, 0.104621, 0.130812, 0.144569, 0.14299, 0.134613, 0.207142, 0.115803, 0.114933, 0.139876, 0.143955]"
OCc1c(OCC(F)(F)C(F)F)nc2sccn12,"[-0.5406, 0.098564, -0.110356, 0.287471, -0.212697, -0.083944, 0.403632, -0.204343, -0.197344, 0.304164, -0.18874, -0.189279, -0.52379, 0.21674, 0.071401, -0.243218, -0.014129, -0.005071, 0.370799, 0.073413, 0.07276, 0.11527, 0.113105, 0.072758, 0.17293, 0.140506]"
CN1Cc2c(F)ccc(N)c2C2(CCCCC2)S1(=O)=O,"[-0.205054, -0.27515, -0.038848, -0.071987, 0.215273, -0.160574, -0.208351, -0.201694, 0.265774, -0.645425, -0.102201, 0.005085, -0.162683, -0.123284, -0.126705, -0.11265, -0.174088, 1.083012, -0.586885, -0.578686, 0.115591, 0.123155, 0.096345, 0.101661, 0.072541, 0.140602, 0.127689, 0.318553, 0.323002, 0.09554, 0.081644, 0.080273, 0.067017, 0.068483, 0.069444, 0.069692, 0.078757, 0.080996, 0.094135]"
Cn1ncc(C#N)c1NS(=O)(=O)c1ccc(F)c(F)c1,"[-0.247543, 0.154989, -0.307651, -0.009544, -0.162923, 0.304724, -0.460403, 0.242598, -0.550437, 1.166647, -0.541996, -0.536348, -0.10576, -0.069892, -0.18354, 0.207001, -0.120265, 0.194554, -0.121901, -0.183008, 0.138166, 0.121268, 0.135171, 0.14198, 0.335454, 0.130107, 0.16187, 0.166683]"
Oc1ccccc1-c1[nH]nc(C(F)(F)F)c1Cl,"[-0.48983, 0.297133, -0.252505, -0.056704, -0.133328, -0.101109, -0.080041, 0.108456, -0.107327, -0.226963, -0.108545, 0.774126, -0.255117, -0.25517, -0.235738, -0.016954, -0.042862, 0.408915, 0.131302, 0.109988, 0.111491, 0.103788, 0.316993]"
CC1(C)CC2C(CO)OC(n3cnc4c(N)ncnc34)C2C1,"[-0.39143, 0.240061, -0.387086, -0.209913, -0.044831, 0.142183, 0.036506, -0.543237, -0.348724, 0.280012, -0.160423, 0.139495, -0.398332, -0.05815, 0.437751, -0.640425, -0.507409, 0.263682, -0.451281, 0.272542, -0.07553, -0.206901, 0.107142, 0.106323, 0.103055, 0.105612, 0.112898, 0.106339, 0.078822, 0.085952, 0.066621, 0.049261, 0.078498, 0.046467, 0.358193, 0.052882, 0.12227, 0.355723, 0.349069, 0.078461, 0.07906, 0.088449, 0.080343]"
O=c1sc2nnnn2c2sc3c(c12)CCCC3,"[-0.393611, 0.396625, -0.004444, 0.205425, -0.307074, -0.042947, -0.140667, 0.08331, 0.075118, 0.096788, -0.008928, 0.053073, -0.161666, -0.15753, -0.122127, -0.120525, -0.146293, 0.099571, 0.094386, 0.074355, 0.078098, 0.080065, 0.07783, 0.097312, 0.093857]"
CC1CC(C)CN(C(=O)C(C)Sc2nncn2Cc2ccco2)C1,"[-0.357647, 0.062653, -0.19783, 0.050698, -0.361466, -0.055506, -0.181316, 0.465865, -0.551642, -0.042958, -0.340455, -0.05877, 0.173914, -0.295713, -0.249601, 0.071219, -0.042415, -0.089826, 0.171028, -0.232491, -0.184601, 0.037728, -0.165404, -0.063648, 0.102117, 0.103264, 0.102832, 0.041502, 0.066903, 0.074655, 0.053378, 0.105459, 0.105064, 0.104408, 0.088194, 0.072641, 0.103078, 0.120972, 0.123028, 0.129685, 0.133785, 0.119935, 0.12413, 0.148518, 0.143257, 0.119501, 0.076252, 0.075624]"
O=c1c(Br)cccn1CC1CCCNC1,"[-0.56401, 0.44103, -0.052625, -0.102948, -0.05733, -0.204331, 0.029533, -0.046369, -0.067859, -0.014194, -0.137647, -0.137764, 0.016301, -0.431189, -0.006337, 0.131993, 0.13236, 0.113493, 0.095569, 0.091415, 0.070803, 0.071263, 0.075095, 0.065548, 0.07113, 0.060112, 0.029031, 0.242824, 0.042996, 0.042105]"
O=C(c1c(O)c(NC(CO)CO)c(O)cc1)c1ccccc1,"[-0.481085, 0.423136, -0.21302, 0.26, -0.472222, -0.0153, -0.396356, 0.050537, 0.052862, -0.516956, 0.078717, -0.56993, 0.273082, -0.453513, -0.278191, -0.067438, -0.015817, -0.115116, -0.092991, -0.097385, -0.092085, -0.117923, 0.384063, 0.26317, 0.062133, 0.074479, 0.054131, 0.376418, 0.06497, 0.042125, 0.349893, 0.401947, 0.129192, 0.102211, 0.114567, 0.10869, 0.107978, 0.108394, 0.112634]"
O=c1nc2n(c3[nH]ncc13)C(O)(c1ccc(Cl)cc1)CS2,"[-0.540012, 0.578678, -0.513141, 0.329663, -0.236037, 0.296233, -0.186917, -0.259215, 0.025251, -0.257074, 0.435722, -0.54978, -0.063808, -0.085807, -0.139791, 0.163604, -0.128274, -0.141973, -0.110168, -0.255525, -0.003461, 0.318105, 0.135655, 0.39072, 0.118326, 0.137117, 0.134888, 0.12218, 0.141734, 0.143105]"
O=C(O)C1CCCN1C(=O)N(CC(F)(F)F)C1CC1,"[-0.545264, 0.64994, -0.553194, -0.009745, -0.152916, -0.138205, -0.015292, -0.250754, 0.568803, -0.566616, -0.208613, -0.236272, 0.766823, -0.237976, -0.254455, -0.258314, 0.09175, -0.244447, -0.264699, 0.418503, 0.104605, 0.089446, 0.092581, 0.081953, 0.085898, 0.062964, 0.080214, 0.142593, 0.13499, 0.076709, 0.1276, 0.120314, 0.123337, 0.117737]"
OCc1cnnn1Cc1ccc(Cl)c(Cl)c1,"[-0.522704, 0.07375, 0.072676, -0.123675, -0.23324, -0.17143, 0.091084, -0.086552, 0.087149, -0.120298, -0.12765, 0.089563, -0.100446, 0.098104, -0.100787, -0.201704, 0.378254, 0.062287, 0.068164, 0.149752, 0.121627, 0.101961, 0.122942, 0.135257, 0.135914]"
Nc1cc(-c2ccccc2I)no1,"[-0.672137, 0.462969, -0.462894, 0.191172, 0.029521, -0.114198, -0.092516, -0.080678, -0.121456, 0.027273, -0.090161, -0.310042, -0.121147, 0.356544, 0.352926, 0.17526, 0.12252, 0.112472, 0.114942, 0.119628]"
Cc1cc(C)c(NS(=O)(=O)CC(C)CO)c(Cl)c1,"[-0.372731, 0.185304, -0.231143, 0.11503, -0.359511, 0.102128, -0.558993, 1.216782, -0.569771, -0.60222, -0.352544, 0.075882, -0.365239, 0.089047, -0.549485, 0.082071, -0.110468, -0.23112, 0.122979, 0.119817, 0.12112, 0.114994, 0.121627, 0.120986, 0.114879, 0.31607, 0.136235, 0.142441, 0.069928, 0.115373, 0.114597, 0.105919, 0.047379, 0.047073, 0.374986, 0.13058]"
O=C1N(CC=C)N=C(c2cc(OC)c(OC)cc2)[C@@H]2[C@@H]1CCCC2,"[-0.522931, 0.461047, -0.027175, -0.048505, -0.044715, -0.334122, -0.301807, 0.161095, 0.028435, -0.239984, 0.158863, -0.197666, -0.12637, 0.141175, -0.18791, -0.131131, -0.221419, -0.14166, -0.049624, -0.10762, -0.140975, -0.124036, -0.120776, -0.147098, 0.095827, 0.091659, 0.09418, 0.134184, 0.139936, 0.131605, 0.089856, 0.09481, 0.091539, 0.095627, 0.097346, 0.108254, 0.123326, 0.10858, 0.084114, 0.09811, 0.077155, 0.079112, 0.072339, 0.068238, 0.06807, 0.071426, 0.074369, 0.075248]"
COC(Cc1cc(C)n(C2CC2)c1C)(OC)OC,"[-0.11926, -0.319751, 0.599794, -0.308553, -0.01574, -0.344618, 0.16038, -0.381028, -0.08688, 0.098369, -0.253093, -0.247705, 0.092533, -0.37904, -0.358842, -0.112647, -0.318934, -0.106295, 0.08718, 0.097395, 0.087704, 0.099533, 0.112151, 0.130296, 0.11008, 0.11689, 0.126764, 0.065544, 0.126792, 0.119527, 0.117859, 0.124057, 0.119772, 0.125028, 0.104855, 0.083207, 0.081771, 0.098951, 0.084097, 0.099025, 0.08283]"
CC(=O)CC[C@]1(C)[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C,"[-0.473957, 0.578727, -0.516483, -0.266965, -0.158552, 0.092371, -0.380765, 0.065573, -0.214041, 0.030823, -0.116497, -0.27281, 0.323977, -0.511365, -0.26853, 0.030697, 0.109841, -0.380638, -0.208982, -0.023812, -0.194868, -0.224695, 0.139844, 0.144802, 0.149395, 0.104142, 0.100333, 0.08405, 0.06691, 0.109876, 0.111566, 0.104335, 0.049437, 0.087905, 0.079808, 0.107342, 0.123493, 0.395362, 0.125241, 0.116282, 0.110562, 0.109169, 0.089625, 0.079264, 0.074363, 0.055521, 0.086852, 0.100655, 0.074819]"
CCc1nnc2sc(SCC(=O)n3ccnc3)nn2c1=O,"[-0.318365, -0.128574, 0.09263, -0.147899, -0.298607, 0.217498, 0.101204, 0.091623, 0.070905, -0.301212, 0.572763, -0.454607, -0.097814, -0.095413, -0.020754, -0.367361, 0.122585, -0.226985, 0.025598, 0.409154, -0.481099, 0.102141, 0.106667, 0.100999, 0.102499, 0.102106, 0.16295, 0.161995, 0.145576, 0.130108, 0.119689]"
CCOc1ccc(NC(=O)c2cc(C#N)c(=O)[nH]c2CC)cc1,"[-0.367208, 0.116483, -0.253529, 0.249429, -0.234531, -0.172629, 0.208395, -0.432466, 0.540021, -0.513287, -0.214252, -0.028628, -0.124509, 0.295494, -0.446856, 0.525386, -0.551914, -0.36257, 0.303787, -0.162142, -0.317742, -0.159329, -0.199547, 0.116266, 0.115914, 0.115081, 0.05764, 0.058003, 0.119854, 0.122545, 0.311605, 0.135546, 0.343495, 0.102481, 0.110985, 0.105626, 0.11393, 0.115094, 0.126807, 0.131274]"
CC(CO)CSc1nnnn1-c1ccc(Br)cc1,"[-0.365969, 0.060194, 0.090912, -0.561404, -0.169634, -0.020946, 0.186875, -0.319229, -0.067114, -0.149677, 0.04455, 0.14083, -0.135763, -0.115531, 0.118325, -0.123996, -0.118546, -0.12621, 0.10955, 0.10108, 0.113617, 0.072762, 0.044443, 0.052774, 0.38199, 0.115743, 0.105454, 0.129008, 0.133763, 0.134491, 0.137657]"
Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)N(C)c1cnn(C)c1,"[-0.38311, 0.202119, -0.265944, 0.229446, -0.16322, -0.025953, -0.121486, -0.2642, 0.532744, -0.535823, -0.189034, -0.048686, -0.201727, 1.118442, -0.568011, -0.564681, -0.271697, -0.200819, 0.090069, -0.100978, -0.336915, 0.227414, -0.247113, -0.215162, 0.128404, 0.120218, 0.13561, 0.120323, 0.07576, 0.080978, 0.086238, 0.086028, 0.124122, 0.123482, 0.134459, 0.120548, 0.120783, 0.107224, 0.100473, 0.135262, 0.113947, 0.133909, 0.115563, 0.140993]"
[O-][N+](=O)c1cc2c(cc1)NC1C(N2)C=CC([N+]([O-])=O)=C1,"[-0.417456, 0.587953, -0.416174, 0.030859, -0.223541, 0.146286, 0.174228, -0.191667, -0.129388, -0.403921, 0.120857, 0.116828, -0.419958, -0.111287, -0.164608, 0.062377, 0.585558, -0.400461, -0.375188, -0.113229, 0.143215, 0.132908, 0.130152, 0.304932, 0.074689, 0.061337, 0.287982, 0.129923, 0.135026, 0.141768]"
C[C@H]1CN[C@H](C)CN1C(=O)[C@@](C)(O)C(F)(F)F,"[-0.392203, 0.148299, -0.050495, -0.452492, 0.195355, -0.390223, -0.095271, -0.156247, 0.40071, -0.542032, 0.11498, -0.391251, -0.509091, 0.699145, -0.23786, -0.243925, -0.245266, 0.117231, 0.10809, 0.12371, 0.058286, 0.089573, 0.065065, 0.245091, 0.028132, 0.107938, 0.110807, 0.114236, 0.094074, 0.075527, 0.141185, 0.138945, 0.141976, 0.387999]"
Cc1cn2c(n1)CCC(NS(=O)(=O)c1sc(C)nc1C)C2,"[-0.374496, 0.227932, -0.237377, -0.014445, 0.278245, -0.534556, -0.197565, -0.184208, 0.162214, -0.58229, 1.193717, -0.560417, -0.563719, -0.32379, 0.069287, 0.28699, -0.400625, -0.410772, 0.321323, -0.400968, -0.08316, 0.115938, 0.126578, 0.115734, 0.1344, 0.112272, 0.103001, 0.098029, 0.091728, 0.070185, 0.315462, 0.148199, 0.152488, 0.149202, 0.139069, 0.142183, 0.137695, 0.086498, 0.090022]"
CC(C)(C)[C@@H](NC(=O)C=C(c1ccccc1)C(F)(F)F)C(N)=O,"[-0.391422, 0.243153, -0.390655, -0.390072, -0.020235, -0.405239, 0.573959, -0.554148, -0.201954, -0.11567, 0.070337, -0.146257, -0.078552, -0.08452, -0.073447, -0.130314, 0.761856, -0.241398, -0.250098, -0.252487, 0.590937, -0.697317, -0.557669, 0.108392, 0.112897, 0.115315, 0.090342, 0.113028, 0.110279, 0.117918, 0.117361, 0.094897, 0.085207, 0.280742, 0.153223, 0.11705, 0.111153, 0.106934, 0.108751, 0.119382, 0.331959, 0.346385]"
CN1CCc2c(sc3c2C(=O)NC(c2ccccc2F)N3)C1,"[-0.232152, -0.170575, -0.022377, -0.176977, 0.064846, -0.083673, -0.016282, 0.187557, -0.273351, 0.564206, -0.578884, -0.488848, 0.296038, -0.134046, -0.088434, -0.116255, -0.063286, -0.228273, 0.262343, -0.160928, -0.385732, -0.036265, 0.10043, 0.074306, 0.101015, 0.04262, 0.072498, 0.094033, 0.09961, 0.325615, 0.057796, 0.105747, 0.111326, 0.111166, 0.138675, 0.314846, 0.078773, 0.052891]"
N#CCC(=O)NS(=O)(=O)c1ccc(Cl)cc1,"[-0.455804, 0.344015, -0.304918, 0.632933, -0.515743, -0.592914, 1.198905, -0.55454, -0.547613, -0.139391, -0.042349, -0.147146, 0.183354, -0.109054, -0.143774, -0.048216, 0.176815, 0.180821, 0.324622, 0.1369, 0.146432, 0.141522, 0.135142]"
Cc1nnc2c(N3CCCCC3C)nc3ccccc3n12,"[-0.414559, 0.319215, -0.322188, -0.244307, 0.136956, 0.272842, -0.134328, -0.0115, -0.151062, -0.115947, -0.180572, 0.165654, -0.391284, -0.469821, 0.170493, -0.168352, -0.093054, -0.111611, -0.171046, 0.089168, -0.061306, 0.143562, 0.144161, 0.154908, 0.078672, 0.066718, 0.075534, 0.085429, 0.066418, 0.068454, 0.090283, 0.077413, 0.047024, 0.119088, 0.112399, 0.109081, 0.122259, 0.105667, 0.108601, 0.110937]"
Nc1nc(N2CCOCC2)nc2ncc3c(c12)CCCC3=O,"[-0.638433, 0.487839, -0.559773, 0.491732, -0.125253, -0.064021, 0.042561, -0.307598, 0.044553, -0.066819, -0.551762, 0.40197, -0.405693, 0.148675, -0.187101, 0.158796, -0.243047, -0.186384, -0.103525, -0.258387, 0.465178, -0.50552, 0.34448, 0.328875, 0.080429, 0.094852, 0.081021, 0.053847, 0.055163, 0.076112, 0.095813, 0.078341, 0.091058, 0.095354, 0.099399, 0.081002, 0.081644, 0.113752, 0.110869]"
CCc1cn(CC(C(=O)OC)N(C)C)c(=O)[nH]c1=O,"[-0.325797, -0.079809, -0.143617, 0.029133, -0.120192, -0.080051, -0.05412, 0.560432, -0.525647, -0.234568, -0.126775, -0.110359, -0.23358, -0.230518, 0.631861, -0.596425, -0.487058, 0.533599, -0.561412, 0.103439, 0.102931, 0.096401, 0.084931, 0.073695, 0.113426, 0.106796, 0.094494, 0.1026, 0.110133, 0.113319, 0.105148, 0.101931, 0.087716, 0.107805, 0.088738, 0.102929, 0.103535, 0.354935]"
O=C1C(C)=C2[C@](C)(CC1)CC[C@@H]([C@@](O)(CO)C)C2,"[-0.500378, 0.45093, -0.065001, -0.34828, 0.068043, 0.1351, -0.37538, -0.167184, -0.252461, -0.171798, -0.160683, -0.038801, 0.328621, -0.581805, 0.011201, -0.534039, -0.433345, -0.191928, 0.113845, 0.11435, 0.112467, 0.113409, 0.108955, 0.108865, 0.081511, 0.075846, 0.103737, 0.106125, 0.075132, 0.08139, 0.075811, 0.075755, 0.063154, 0.373884, 0.059944, 0.055642, 0.37565, 0.120882, 0.124687, 0.118104, 0.093611, 0.094435]"
Cn1ccnc1-c1c(-c2ccccc2)ncn1C(CO)CO,"[-0.215563, 0.026046, -0.135873, -0.048301, -0.415895, 0.206992, -0.040779, 0.091793, 0.053444, -0.12634, -0.094769, -0.105687, -0.09658, -0.131639, -0.431359, 0.083162, -0.02705, 0.020011, 0.062648, -0.538332, 0.063324, -0.53911, 0.123904, 0.104041, 0.117095, 0.136576, 0.117224, 0.109182, 0.105699, 0.102316, 0.106301, 0.104603, 0.115419, 0.081257, 0.075567, 0.057868, 0.370514, 0.057519, 0.075791, 0.378982]"
Cc1csc(C(=NOC(=O)c2ccco2)C(N)=O)n1,"[-0.389127, 0.294829, -0.280105, 0.107158, 0.123739, 0.052687, -0.127377, -0.156816, 0.52826, -0.501874, 0.027375, -0.137402, -0.194598, 0.083212, -0.130373, 0.584096, -0.673091, -0.583095, -0.396864, 0.133509, 0.132438, 0.131762, 0.182661, 0.164195, 0.159247, 0.13242, 0.379665, 0.353469]"
COC(=O)c1cccc(COc2cccnc2C)c1C#N,"[-0.12728, -0.24835, 0.568041, -0.500914, -0.063521, -0.100736, -0.055567, -0.115544, 0.066527, 0.015345, -0.209693, 0.155182, -0.187028, -0.132463, 0.052583, -0.377387, 0.222044, -0.391899, -0.008299, 0.276262, -0.421452, 0.107635, 0.107182, 0.113647, 0.125515, 0.121516, 0.118251, 0.089316, 0.088047, 0.125746, 0.122245, 0.082562, 0.12931, 0.126922, 0.126255]"
CC1(C)CCCN1c1nc(Cl)nc(-n2cncn2)n1,"[-0.417048, 0.330656, -0.41779, -0.20397, -0.149686, -0.003728, -0.184163, 0.540103, -0.505336, 0.50059, -0.091328, -0.538182, 0.525194, 0.054989, 0.141932, -0.405989, 0.164462, -0.290817, -0.563992, 0.116952, 0.119166, 0.123925, 0.122016, 0.123471, 0.119887, 0.089796, 0.101745, 0.083355, 0.094054, 0.082656, 0.072999, 0.133775, 0.130307]"
ClC(Cl)C(=O)NC[C@@H]1OC(=O)N(c2ccc(C(=O)C)cc2)C1,"[-0.11617, 0.041332, -0.116308, 0.509404, -0.521607, -0.405961, -0.041734, 0.169669, -0.326731, 0.663797, -0.541298, -0.20254, 0.22744, -0.209086, -0.080212, -0.080124, 0.505293, -0.496819, -0.468005, -0.065622, -0.196197, -0.084588, 0.140302, 0.300019, 0.103112, 0.107082, 0.075016, 0.116899, 0.111005, 0.141711, 0.144275, 0.144367, 0.115233, 0.135049, 0.103035, 0.098961]"
CC(C)(C)C(N)(CC(=O)OCc1ccccc1)C(=O)O,"[-0.394112, 0.214875, -0.381946, -0.387018, 0.14875, -0.701197, -0.336499, 0.646935, -0.54798, -0.28226, 0.028019, 0.064989, -0.151183, -0.095933, -0.10162, -0.096556, -0.127865, 0.606542, -0.55358, -0.526066, 0.109118, 0.117459, 0.109714, 0.103297, 0.111275, 0.099901, 0.110289, 0.11684, 0.115558, 0.298163, 0.300404, 0.127645, 0.131311, 0.084543, 0.082487, 0.108481, 0.104933, 0.103758, 0.10587, 0.108005, 0.424651]"
Cc1cc(C(CC(=O)O)NC(=O)OC(C)(C)C)cc(Cl)n1,"[-0.408881, 0.354866, -0.264502, 0.114703, 0.155419, -0.339616, 0.705254, -0.578519, -0.533555, -0.503468, 0.73223, -0.585534, -0.375181, 0.45508, -0.435511, -0.439242, -0.42296, -0.257082, 0.316363, -0.141366, -0.430558, 0.131515, 0.13356, 0.132484, 0.124229, 0.08054, 0.131488, 0.150102, 0.427519, 0.311709, 0.121888, 0.124231, 0.127104, 0.127803, 0.126683, 0.123029, 0.12175, 0.120898, 0.121433, 0.144094]"
N#Cc1cc2sc(N3CCC(N4CCCCC4)CC3)nc2cn1,"[-0.475372, 0.271433, 0.160006, -0.164874, 0.006583, -0.008891, 0.287077, -0.088857, -0.004232, -0.206754, 0.121878, -0.271366, -0.022456, -0.144271, -0.115265, -0.148829, -0.029033, -0.202537, -0.01451, -0.484162, 0.173123, 0.036266, -0.362213, 0.156688, 0.083842, 0.094393, 0.0882, 0.09894, 0.026109, 0.055628, 0.051518, 0.072448, 0.079343, 0.063295, 0.063816, 0.07535, 0.068831, 0.07302, 0.054572, 0.096577, 0.102942, 0.088614, 0.08045, 0.112682]"
Cc1ccc(C(=O)C2(c3cccnc3)C(=O)c3ccccc3C2=O)cc1,"[-0.375286, 0.168881, -0.158663, -0.102636, -0.043979, 0.447399, -0.434904, -0.226734, 0.031616, -0.079534, -0.131854, 0.088302, -0.340613, 0.044171, 0.418555, -0.411668, -0.047966, -0.069732, -0.064852, -0.062607, -0.069267, -0.045405, 0.417821, -0.410717, -0.098599, -0.149852, 0.120122, 0.120715, 0.117834, 0.115137, 0.113677, 0.115148, 0.118103, 0.086306, 0.09373, 0.124815, 0.118932, 0.118078, 0.125682, 0.106219, 0.113625]"
CCSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1,"[-0.319315, -0.073176, -0.074066, 0.325688, -0.420883, 0.098605, 0.743056, -0.239523, -0.241491, -0.244128, -0.309672, 0.550469, -0.52659, -0.198534, 0.16988, -0.153315, -0.076809, -0.08859, -0.078317, -0.155834, 0.123952, 0.113015, 0.113396, 0.104838, 0.103179, 0.162659, 0.128846, 0.11017, 0.110542, 0.112763, 0.129187]"
CCC(C)(C)NC1C(=O)Nc2cccc(Br)c21,"[-0.316073, -0.153815, 0.344831, -0.410081, -0.415552, -0.476855, 0.021892, 0.543299, -0.520324, -0.422665, 0.222393, -0.215385, -0.053722, -0.18337, 0.090806, -0.101306, -0.099673, 0.101397, 0.101147, 0.099404, 0.077577, 0.064886, 0.12289, 0.119186, 0.110142, 0.102557, 0.118302, 0.107989, 0.23914, 0.081502, 0.333895, 0.129419, 0.114538, 0.121629]"
COC(=O)C(C)Sc1nnc(N2CCCC2)n1CC1CCCO1,"[-0.127553, -0.252533, 0.589886, -0.512136, -0.06324, -0.349212, -0.090318, 0.172154, -0.295241, -0.333459, 0.324764, -0.224694, -0.019225, -0.143241, -0.140453, -0.024551, -0.103127, -0.089103, 0.189296, -0.195261, -0.151985, 0.073839, -0.312283, 0.105818, 0.105553, 0.114478, 0.112076, 0.127541, 0.11899, 0.127746, 0.062779, 0.081995, 0.073161, 0.075599, 0.074132, 0.07569, 0.058142, 0.080189, 0.083943, 0.104101, 0.050626, 0.091253, 0.09197, 0.079176, 0.084042, 0.04005, 0.058626]"
N#Cc1nc2c(c(N3CCNCC3)c1-c1ccccc1)CCCC2,"[-0.424084, 0.258454, 0.154525, -0.390389, 0.22875, -0.019913, 0.121047, -0.201932, -0.049172, -0.004915, -0.430228, -0.002906, -0.046843, -0.073876, 0.074721, -0.132947, -0.084458, -0.094995, -0.082996, -0.136669, -0.156658, -0.123051, -0.119298, -0.193053, 0.049732, 0.082188, 0.038965, 0.070627, 0.246068, 0.069754, 0.039745, 0.081413, 0.053411, 0.109685, 0.105558, 0.103065, 0.10455, 0.113088, 0.083151, 0.0905, 0.073705, 0.074376, 0.073214, 0.074386, 0.09749, 0.096219]"
CN1CN(c2ncnc3sc4c(c23)CCCC4)CC1=O,"[-0.205421, -0.150534, 0.070279, -0.204679, 0.341723, -0.443726, 0.262417, -0.414353, 0.190682, -0.003912, 0.001614, 0.016284, -0.15385, -0.151184, -0.121184, -0.117651, -0.150143, -0.161761, 0.499258, -0.549368, 0.117323, 0.107612, 0.102448, 0.062955, 0.086896, 0.082051, 0.08597, 0.078798, 0.07504, 0.074371, 0.075459, 0.075767, 0.090285, 0.095213, 0.128133, 0.107186]"
CN(C)CCn1ccc(=O)c(Cc2ccc(Cl)cc2)c1O,"[-0.225822, -0.134374, -0.243392, -0.080397, -0.068076, -0.096049, 0.037817, -0.313199, 0.413995, -0.559949, -0.209158, -0.15804, 0.106885, -0.126172, -0.162437, 0.145166, -0.159029, -0.166875, -0.133348, 0.354152, -0.470693, 0.104466, 0.10299, 0.081443, 0.105889, 0.118187, 0.079083, 0.078025, 0.084973, 0.085263, 0.107048, 0.114562, 0.142352, 0.100363, 0.091089, 0.120493, 0.12829, 0.126256, 0.110186, 0.368035]"
COc1ccc2c(c1OC)C(=O)OC2NC(N)=O,"[-0.131053, -0.184376, 0.159758, -0.194829, -0.105112, -0.024607, -0.200411, 0.171948, -0.220719, -0.123248, 0.600714, -0.506326, -0.348732, 0.31335, -0.519343, 0.750485, -0.748083, -0.649571, 0.113602, 0.09897, 0.101646, 0.124546, 0.12446, 0.09302, 0.111233, 0.08989, 0.071335, 0.326936, 0.337732, 0.366784]"
NCc1ccc(F)cc1I,"[-0.678554, 0.034363, 0.00971, -0.099526, -0.225985, 0.309288, -0.158718, -0.257963, 0.041745, -0.081776, 0.273551, 0.286056, 0.072279, 0.06558, 0.117386, 0.144381, 0.148184]"
O=C1CC2CCC(CN1)N2C(=O)C1N=c2ccccc2=N1,"[-0.619755, 0.585755, -0.317753, 0.144817, -0.173349, -0.178701, 0.119492, -0.03575, -0.41271, -0.23446, 0.476675, -0.542306, 0.117808, -0.386651, 0.212381, -0.15313, -0.056608, -0.05587, -0.155978, 0.214914, -0.400364, 0.123861, 0.130102, 0.066696, 0.093036, 0.095102, 0.088397, 0.092242, 0.077159, 0.077416, 0.093518, 0.310973, 0.111766, 0.129747, 0.116529, 0.116991, 0.128009]"
CC(C)c1ccc(C2CC(=O)N3CN(C)CSC3=C2C#N)cc1,"[-0.362358, 0.087016, -0.360746, 0.074679, -0.135847, -0.137896, 0.05287, 0.014542, -0.293244, 0.549323, -0.522624, -0.190416, 0.072668, -0.163077, -0.223437, -0.043327, -0.062623, 0.136052, -0.151044, 0.280665, -0.475696, -0.139608, -0.152686, 0.105543, 0.104862, 0.104425, 0.051733, 0.105292, 0.103988, 0.103108, 0.10267, 0.097451, 0.088007, 0.140794, 0.137035, 0.108401, 0.069098, 0.112468, 0.114888, 0.08682, 0.081205, 0.117906, 0.105439, 0.105678]"
CC1CCCC(C)N1C(=O)COc1nnc2ccccn12,"[-0.392305, 0.179408, -0.179642, -0.10978, -0.186486, 0.186906, -0.38986, -0.240014, 0.48244, -0.5574, -0.063804, -0.211696, 0.385527, -0.363014, -0.327259, 0.25641, -0.17466, -0.069503, -0.162971, 0.024252, -0.072414, 0.117957, 0.118252, 0.112006, 0.046934, 0.074673, 0.088805, 0.069159, 0.070643, 0.089299, 0.073388, 0.054321, 0.110252, 0.114325, 0.118183, 0.105852, 0.103806, 0.144217, 0.119388, 0.130458, 0.123947]"
COC(=O)C1CC(O)(c2ccc(Br)cc2)C1,"[-0.126126, -0.271671, 0.595207, -0.536636, -0.094607, -0.261593, 0.332521, -0.579256, -0.003727, -0.102236, -0.139257, 0.112372, -0.145734, -0.136846, -0.119825, -0.226964, 0.109637, 0.101715, 0.102726, 0.095358, 0.09848, 0.113017, 0.386555, 0.116693, 0.125275, 0.123947, 0.11377, 0.115543, 0.101663]"
O=C(COC(=O)[C@@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)N[C@@H]1CCCCNC1=O,"[-0.582773, 0.546965, -0.060007, -0.271324, 0.584158, -0.505239, -0.185878, 0.027138, -0.193558, 0.040644, -0.192175, 0.042492, -0.187916, -0.191724, 0.034725, -0.194428, -0.420115, 0.036049, -0.169891, -0.126242, -0.152422, 0.026316, -0.422574, 0.522327, -0.569858, 0.113107, 0.105577, 0.094317, 0.046896, 0.077307, 0.074148, 0.047517, 0.070981, 0.069599, 0.04699, 0.075741, 0.07135, 0.078237, 0.0748, 0.057079, 0.075861, 0.080051, 0.307021, 0.069089, 0.073618, 0.097037, 0.072525, 0.082882, 0.071666, 0.074836, 0.082163, 0.061885, 0.313033]"
CCC(C)N(C)CC(N)c1cccc2ccccc12,"[-0.327606, -0.133375, 0.158513, -0.381123, -0.183077, -0.225364, -0.092548, 0.160349, -0.702134, 0.010398, -0.132979, -0.100046, -0.147565, 0.063636, -0.149616, -0.100989, -0.100441, -0.141196, 0.026167, 0.098723, 0.09603, 0.096473, 0.072774, 0.070569, 0.022878, 0.112106, 0.114586, 0.107084, 0.091929, 0.100258, 0.075596, 0.062869, 0.049683, 0.038219, 0.284473, 0.284073, 0.10275, 0.104134, 0.103911, 0.107389, 0.100505, 0.104115, 0.097865]"
O=c1oc(C)cc2c1C=C1C(C)(O2)C=CCC1(C)C,"[-0.543534, 0.560154, -0.273598, 0.396091, -0.431061, -0.415421, 0.342611, -0.250551, -0.140045, -0.05145, 0.328849, -0.426409, -0.249371, -0.220655, -0.065745, -0.178605, 0.205072, -0.386226, -0.384706, 0.147083, 0.146612, 0.141409, 0.167832, 0.118476, 0.130969, 0.127821, 0.12645, 0.11941, 0.099973, 0.093951, 0.094838, 0.108339, 0.113633, 0.11392, 0.114172, 0.104817, 0.114893]"
Cc1[nH]nc(C(F)(F)Cl)c1I,"[-0.394825, 0.233747, -0.129075, -0.24134, -0.034772, 0.610459, -0.213004, -0.213368, -0.191174, -0.15604, -0.011582, 0.141245, 0.138434, 0.137997, 0.323298]"
Clc1ccc2nc(C3CCCNC3)oc2c1Cl,"[-0.103529, 0.093933, -0.154903, -0.131033, 0.142726, -0.461324, 0.3996, -0.081156, -0.138511, -0.149175, 0.014144, -0.443913, 0.001353, -0.208739, 0.122514, -0.001936, -0.062438, 0.133562, 0.135817, 0.100524, 0.081981, 0.080712, 0.079847, 0.073769, 0.0465, 0.065608, 0.245055, 0.052919, 0.066095]"
Cn1c(=O)c(C(=O)Nc2ccccc2)c(O)c2sccc12,"[-0.217852, -0.077238, 0.485513, -0.548604, -0.365965, 0.589224, -0.513375, -0.422648, 0.250437, -0.211729, -0.085427, -0.132283, -0.079498, -0.197674, 0.342481, -0.45147, -0.227541, 0.075972, -0.132472, -0.201153, 0.183801, 0.111774, 0.133964, 0.113745, 0.298, 0.119054, 0.104083, 0.103045, 0.105727, 0.129938, 0.409138, 0.164171, 0.14486]"
CCCc1nnnn1Cc1ncn(-c2ccccc2)n1,"[-0.329609, -0.059635, -0.211946, 0.276, -0.34212, -0.087808, -0.168036, 0.067352, -0.109205, 0.297444, -0.432142, 0.112505, 0.123711, 0.146878, -0.161449, -0.073587, -0.105735, -0.07391, -0.180178, -0.342657, 0.103624, 0.106055, 0.104353, 0.076565, 0.066355, 0.097421, 0.121639, 0.129215, 0.137755, 0.132835, 0.121182, 0.114714, 0.109186, 0.112303, 0.120924]"
CC(NC(=O)c1cccnc1Sc1ccccc1)C(N)=O,"[-0.3769, 0.094261, -0.426228, 0.539417, -0.5483, -0.133087, -0.039496, -0.163151, 0.108832, -0.336648, 0.192914, -0.113205, 0.075768, -0.126655, -0.089318, -0.088033, -0.090343, -0.123892, 0.580838, -0.702612, -0.572995, 0.130427, 0.119036, 0.121753, 0.082799, 0.303018, 0.126459, 0.123652, 0.094594, 0.114211, 0.107432, 0.106441, 0.110457, 0.115643, 0.336041, 0.346872]"
Oc1ccc([C@H]2N(CC)C=N[C@H]2c2ccc(O)cc2)cc1,"[-0.508903, 0.330155, -0.221491, -0.087724, 0.012178, 0.030153, -0.183283, 0.030895, -0.355867, 0.184465, -0.470622, 0.09385, 0.021602, -0.111591, -0.222136, 0.324538, -0.511779, -0.261464, -0.09848, -0.109345, -0.263035, 0.397314, 0.131103, 0.100353, 0.056869, 0.072548, 0.047855, 0.107057, 0.108211, 0.113052, 0.102601, 0.064865, 0.102173, 0.128096, 0.394714, 0.123418, 0.100772, 0.102216, 0.124663]"
Cn1c(=O)oc2cc(Cl)c(N3CCNCC3)c(Cl)c12,"[-0.204558, -0.101952, 0.635767, -0.550947, -0.25882, 0.201362, -0.24711, 0.077952, -0.077026, 0.043214, -0.19891, -0.051974, -0.005175, -0.436171, -0.001636, -0.040931, 0.025622, -0.069694, 0.009217, 0.132137, 0.11659, 0.114251, 0.162048, 0.060529, 0.048598, 0.066898, 0.077473, 0.240131, 0.041048, 0.050968, 0.057494, 0.083602]"
O=C(N(C)C)N[C@H]1C(C)(C)Oc2c(cc(C#N)cc2)[C@@H]1O,"[-0.587075, 0.611306, -0.16876, -0.216379, -0.215035, -0.468551, 0.005257, 0.338383, -0.416716, -0.424897, -0.266411, 0.257957, -0.110653, -0.11295, 0.014145, 0.276006, -0.468269, -0.083788, -0.204232, 0.183436, -0.5429, 0.102975, 0.094852, 0.114377, 0.100941, 0.096029, 0.120928, 0.285559, 0.082602, 0.125928, 0.129564, 0.123679, 0.127951, 0.120367, 0.13348, 0.125787, 0.122108, 0.141169, 0.07049, 0.381341]"
O=c1c(Cl)c(NCCO)ncn1-c1ccccc1,"[-0.533321, 0.460711, -0.207592, -0.061273, 0.353539, -0.343715, -0.035729, 0.086113, -0.542674, -0.470432, 0.236434, -0.147806, 0.172302, -0.181767, -0.084346, -0.101628, -0.083346, -0.150844, 0.310547, 0.069431, 0.089493, 0.042348, 0.072535, 0.36222, 0.10226, 0.12442, 0.11022, 0.107197, 0.110661, 0.134041]"
FC1=CC2(N=C1N)c1c(ccc(-c3cncnc3)c1)CC2(C)C,"[-0.120649, 0.167401, -0.299915, 0.196403, -0.525574, 0.364702, -0.652578, 0.00821, 0.079226, -0.145837, -0.142206, 0.049863, -0.014414, 0.096449, -0.370299, 0.244709, -0.369779, 0.094705, -0.16899, -0.226431, 0.191983, -0.384008, -0.377527, 0.163023, 0.344573, 0.343216, 0.115186, 0.104712, 0.097269, 0.082447, 0.097457, 0.108159, 0.098467, 0.099945, 0.111388, 0.109927, 0.108507, 0.108154, 0.106919, 0.105207]"
S1C2(SCC1)c1c(oc(C(=O)NC(COC)C)c1C)CCC2,"[-0.153217, 0.146414, -0.122864, -0.130782, -0.127186, -0.177426, 0.224994, -0.184514, -0.024277, 0.493759, -0.554339, -0.453324, 0.192302, -0.004642, -0.245394, -0.136203, -0.388125, 0.086998, -0.35806, -0.200652, -0.106586, -0.202041, 0.123294, 0.097247, 0.117811, 0.097761, 0.300885, 0.058499, 0.061772, 0.051083, 0.081273, 0.096995, 0.078143, 0.113263, 0.120622, 0.115689, 0.111518, 0.128653, 0.116602, 0.107896, 0.102678, 0.076703, 0.087245, 0.091719, 0.087813]"
CCOC(=O)c1cnn(CC(=O)c2ccc3c(c2)CCC3)c1C#N,"[-0.365417, 0.122311, -0.285927, 0.593069, -0.526387, -0.184598, 0.008279, -0.273445, 0.172074, -0.191267, 0.435186, -0.439971, -0.056349, -0.107561, -0.156303, 0.089706, 0.065216, -0.142498, -0.163392, -0.110711, -0.169148, 0.073825, 0.264683, -0.38626, 0.117914, 0.114948, 0.114806, 0.067155, 0.068276, 0.139607, 0.140387, 0.135517, 0.105627, 0.118673, 0.11851, 0.086917, 0.086962, 0.071044, 0.070844, 0.088427, 0.08927]"
O=S(=O)(c1ccccc1)c1ccc(NCCCc2ccco2)nn1,"[-0.574824, 1.022735, -0.59026, -0.101206, -0.084179, -0.091719, -0.066953, -0.090997, -0.073685, -0.042277, -0.046306, -0.206172, 0.354844, -0.356329, 0.025063, -0.139476, -0.19432, 0.216694, -0.271768, -0.205064, 0.008618, -0.165471, -0.271997, -0.127202, 0.120762, 0.114087, 0.109393, 0.116194, 0.116371, 0.14184, 0.130709, 0.300798, 0.067971, 0.071103, 0.08728, 0.090321, 0.09743, 0.106425, 0.147643, 0.140839, 0.113087]"
CC1CCN(C(CNC(C)CC(N)=O)c2cccs2)CC1,"[-0.367451, 0.088063, -0.17755, -0.021177, -0.237332, 0.064884, -0.039465, -0.476487, 0.227687, -0.402071, -0.330097, 0.654144, -0.731374, -0.584864, -0.02051, -0.171254, -0.119014, -0.200323, 0.063761, -0.018323, -0.188656, 0.101346, 0.101965, 0.099966, 0.040459, 0.079483, 0.077667, 0.055578, 0.042479, 0.072841, 0.071656, 0.047337, 0.234315, 0.047473, 0.108227, 0.115375, 0.107555, 0.122756, 0.116807, 0.349931, 0.341, 0.123042, 0.124782, 0.149771, 0.059704, 0.052151, 0.079965, 0.063777]"
CCc1cc2c(=O)[nH]c(-c3cn(CC)c(=O)[nH]c3=O)nc2s1,"[-0.323834, -0.103333, 0.051239, -0.194591, -0.161265, 0.545174, -0.568772, -0.400753, 0.417065, -0.265596, 0.106026, -0.111499, 0.023867, -0.356897, 0.635826, -0.564649, -0.470515, 0.562479, -0.528799, -0.471532, 0.18212, 0.002127, 0.106162, 0.106997, 0.101768, 0.09745, 0.086608, 0.142348, 0.323984, 0.125496, 0.099868, 0.088765, 0.120146, 0.114984, 0.125745, 0.355793]"
O=C(NC1CCCc2occc21)c1nc(-c2ccccc2)oc1C1CC1,"[-0.571906, 0.524659, -0.422094, 0.168402, -0.189735, -0.108551, -0.195918, 0.179971, -0.169386, 0.008693, -0.246197, -0.106573, -0.068265, -0.423061, 0.341243, -0.007245, -0.106676, -0.094352, -0.089691, -0.091419, -0.120967, -0.199921, 0.20813, -0.078991, -0.21549, -0.215107, 0.292286, 0.067117, 0.084757, 0.089303, 0.078296, 0.076261, 0.09159, 0.10048, 0.113122, 0.146644, 0.114383, 0.110326, 0.104181, 0.109799, 0.115273, 0.117006, 0.120785, 0.119271, 0.120754, 0.118814]"
CC(=O)Nc1ccc(SCC2=c3ccccc3=NC2)cc1,"[-0.474513, 0.645895, -0.595712, -0.431555, 0.23991, -0.200185, -0.110623, 0.03741, -0.121582, -0.181202, 0.085556, -0.046769, -0.111496, -0.10288, -0.059097, -0.172077, 0.238046, -0.430816, -0.077131, -0.115557, -0.1953, 0.15509, 0.155836, 0.155264, 0.315156, 0.115124, 0.115446, 0.120554, 0.108524, 0.105568, 0.110039, 0.109007, 0.121616, 0.124645, 0.127322, 0.114938, 0.125548]"
[O-][N+]1=C2CCCC(=NO)[C@@]2(O)[C@@H]2CCCC[C@]12N1CCOCC1,"[-0.490035, 0.226567, 0.004049, -0.168846, -0.108077, -0.190389, 0.136625, -0.177203, -0.39416, 0.201194, -0.517422, -0.130089, -0.111946, -0.128147, -0.109304, -0.208104, 0.220958, -0.217764, -0.078779, 0.044715, -0.299125, 0.042372, -0.079059, 0.101809, 0.092358, 0.082616, 0.085484, 0.095955, 0.107347, 0.380652, 0.364699, 0.072641, 0.070904, 0.066897, 0.062923, 0.075505, 0.068908, 0.070933, 0.096069, 0.090699, 0.067447, 0.082417, 0.074486, 0.049839, 0.07434, 0.045093, 0.066985, 0.08496]"
O=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1cccc(Cl)c1,"[-0.469717, 0.476008, -0.294276, 0.003223, 0.056673, -0.133379, -0.089524, -0.102889, -0.089687, -0.133477, -0.289134, 0.687288, -0.549033, -0.512566, 0.683743, -0.541165, -0.535191, -0.011439, -0.110153, -0.062025, -0.148432, 0.16213, -0.136112, -0.174239, 0.124639, 0.117687, 0.066698, 0.104899, 0.104046, 0.102993, 0.103034, 0.105572, 0.144859, 0.426012, 0.42704, 0.117206, 0.113904, 0.129042, 0.12574]"
COc1ccc2c(c1)nc(N1CCNCC1)n2C(C)(C)C,"[-0.130916, -0.222128, 0.250742, -0.252649, -0.149446, 0.064795, 0.179833, -0.293806, -0.528382, 0.396032, -0.233447, -0.041591, -0.006216, -0.437794, -0.00803, -0.038088, -0.175947, 0.372665, -0.413337, -0.416974, -0.414286, 0.093168, 0.093067, 0.106274, 0.117885, 0.109818, 0.143979, 0.059498, 0.079674, 0.072456, 0.043564, 0.254139, 0.072995, 0.043642, 0.058767, 0.079542, 0.125012, 0.114728, 0.12168, 0.114443, 0.113063, 0.11909, 0.115231, 0.124687, 0.122567]"
Clc1c(C)c(S(=O)(=O)N2CCC3(SCCO3)CC2)ccc1,"[-0.114007, 0.091554, 0.124789, -0.387277, -0.15133, 1.11024, -0.56898, -0.560002, -0.323623, 0.001097, -0.260371, 0.305871, -0.209537, -0.167426, 0.079984, -0.313915, -0.233598, 0.007952, -0.090035, -0.07629, -0.13257, 0.122325, 0.132772, 0.139221, 0.090473, 0.07237, 0.102228, 0.115385, 0.115167, 0.103561, 0.083233, 0.052386, 0.109486, 0.10894, 0.067406, 0.076043, 0.125088, 0.11883, 0.132558]"
CCc1nn(-c2ccccc2)c(-n2cccc2)c1CN,"[-0.320582, -0.1231, 0.153283, -0.358955, 0.068096, 0.151853, -0.165661, -0.08049, -0.107255, -0.079475, -0.161156, 0.123814, -0.016786, -0.083008, -0.190629, -0.199006, -0.073644, -0.166673, 0.075577, -0.684362, 0.106192, 0.10442, 0.10129, 0.083906, 0.094466, 0.112418, 0.110635, 0.106054, 0.107498, 0.120861, 0.120023, 0.128452, 0.130465, 0.123122, 0.071952, 0.068405, 0.265057, 0.282943]"
S(C1=CC(=O)c2c(c(F)c(F)c(F)c2F)C1=O)CCO,"[-0.047581, -0.009694, -0.207079, 0.452437, -0.437754, -0.135157, -0.13631, 0.199608, -0.09912, 0.101287, -0.084665, 0.102988, -0.083122, 0.196888, -0.098467, 0.420313, -0.400666, -0.182757, 0.132707, -0.554752, 0.149406, 0.120997, 0.117796, 0.043423, 0.05337, 0.385902]"
NS(=O)(=O)CN1CCN(c2ccccc2O)CC1,"[-0.824842, 1.242658, -0.608312, -0.596915, -0.23344, -0.167206, -0.058411, -0.043946, -0.168211, 0.067155, -0.194024, -0.125831, -0.10929, -0.249257, 0.231908, -0.479892, -0.048927, -0.038358, 0.357804, 0.357261, 0.1388, 0.118866, 0.093091, 0.076978, 0.058938, 0.08005, 0.10919, 0.102472, 0.103103, 0.122805, 0.393168, 0.091832, 0.059953, 0.069581, 0.071247]"
N#Cc1ccccc1Oc1ncccc1Br,"[-0.432236, 0.295641, -0.050707, -0.086944, -0.106753, -0.037387, -0.191588, 0.247061, -0.252902, 0.364412, -0.395606, 0.112521, -0.162937, -0.059232, -0.037943, -0.076834, 0.131805, 0.118853, 0.1126, 0.150473, 0.098693, 0.128285, 0.130725]"
Cc1ncc(-c2ccccn2)c(CCNC(=O)C2CC2C)n1,"[-0.436713, 0.471584, -0.426913, 0.116597, -0.127057, 0.230796, -0.183851, -0.030754, -0.152804, 0.098348, -0.374448, 0.287105, -0.234166, 0.043757, -0.424712, 0.549204, -0.592698, -0.184963, -0.276326, 0.051865, -0.340226, -0.438261, 0.137167, 0.135882, 0.144497, 0.097772, 0.12195, 0.11056, 0.120395, 0.090051, 0.118409, 0.096228, 0.086933, 0.065803, 0.29228, 0.117274, 0.127788, 0.112281, 0.076099, 0.106931, 0.112043, 0.104288]"
CC(C)(N)CC(=O)c1ccccc1Br,"[-0.408336, 0.413357, -0.40608, -0.739481, -0.361583, 0.483824, -0.43741, -0.074425, -0.102346, -0.090621, -0.078088, -0.134707, 0.078654, -0.102204, 0.105552, 0.116913, 0.117595, 0.118565, 0.110497, 0.110172, 0.2887, 0.281877, 0.131609, 0.108703, 0.117988, 0.111606, 0.115265, 0.124403]"
Clc1c(F)ccc(F)c1CNC(=O)c1snnc1C1CC1,"[-0.050968, -0.010273, 0.223365, -0.144108, -0.17369, -0.192443, 0.248856, -0.13995, -0.080952, 0.013131, -0.401705, 0.558259, -0.540125, -0.187943, 0.192687, -0.173437, -0.131438, 0.15519, -0.06766, -0.205948, -0.224831, 0.153963, 0.146549, 0.081937, 0.110928, 0.26886, 0.104142, 0.123335, 0.115843, 0.105886, 0.12254]"
COc1ccc(Cl)cc1S(=O)(=O)n1ccnc1C(C)C,"[-0.131353, -0.186569, 0.272157, -0.205186, -0.092578, 0.134365, -0.121809, -0.127412, -0.208816, 1.158379, -0.529657, -0.527089, -0.246397, -0.097166, -0.035422, -0.408109, 0.302082, 0.037377, -0.349043, -0.349695, 0.120367, 0.103973, 0.104247, 0.139784, 0.135997, 0.129991, 0.135344, 0.123944, 0.075857, 0.113544, 0.111695, 0.091258, 0.107192, 0.108267, 0.110479]"
CCn1c2ccc(N)cc2c2c(N)c(-n3cccc3)ccc12,"[-0.35608, 0.035149, -0.09864, 0.089454, -0.175633, -0.219519, 0.276624, -0.67927, -0.272397, 0.013667, -0.170765, 0.231429, -0.622567, -0.009686, 0.019964, -0.102151, -0.211171, -0.214793, -0.099959, -0.137854, -0.245339, 0.144809, 0.112453, 0.111393, 0.112156, 0.076123, 0.077659, 0.114143, 0.115973, 0.3142, 0.310487, 0.112877, 0.317768, 0.314846, 0.116808, 0.123069, 0.123771, 0.117872, 0.117666, 0.115463]"
O=C1Cc2c(I)ccnc2N1,"[-0.542602, 0.604031, -0.300929, -0.047119, 0.061181, -0.057517, -0.214544, 0.116303, -0.419345, 0.355236, -0.43462, 0.152791, 0.152465, 0.132014, 0.095751, 0.346903]"
O=C1OC(c2ccccc2)=N/C1=C/NC(CO)C(=O)O,"[-0.516152, 0.533148, -0.300245, 0.363242, -0.008445, -0.112434, -0.094745, -0.089753, -0.097945, -0.099611, -0.46274, -0.066112, 0.101931, -0.279302, -0.029592, 0.065188, -0.52692, 0.62619, -0.513225, -0.526187, 0.116941, 0.109092, 0.106304, 0.1088, 0.109401, 0.124006, 0.299162, 0.111315, 0.074876, 0.08146, 0.405316, 0.387035]"
CCS(=O)(=O)c1ccccc1C(=O)Nc1nnc2ccccn12,"[-0.299377, -0.254785, 1.085443, -0.592943, -0.58956, -0.110234, -0.072341, -0.079273, -0.060912, -0.107392, -0.04579, 0.529626, -0.503913, -0.456958, 0.350692, -0.303431, -0.316046, 0.262609, -0.173684, -0.05798, -0.1495, 0.027211, -0.054818, 0.118454, 0.119587, 0.130646, 0.128862, 0.138888, 0.129405, 0.121032, 0.113432, 0.119361, 0.333844, 0.146533, 0.118506, 0.13335, 0.121456]"
CCOC(=O)c1nc(C)n(C2CCCC2C)c1N,"[-0.365028, 0.125753, -0.280027, 0.559182, -0.585949, -0.16505, -0.45681, 0.335847, -0.41429, -0.183778, 0.12159, -0.186558, -0.119326, -0.161048, 0.034274, -0.365645, 0.322577, -0.646595, 0.114922, 0.111019, 0.11532, 0.059414, 0.061965, 0.132387, 0.130457, 0.149193, 0.061053, 0.089545, 0.086082, 0.074676, 0.068834, 0.0777, 0.067669, 0.057501, 0.106946, 0.104469, 0.108999, 0.318827, 0.333903]"
CC1CNc2cc(C(=O)C(C)NC(C)(C)C)ccc2O1,"[-0.409531, 0.227669, -0.071274, -0.389219, 0.108395, -0.206097, -0.04175, 0.418107, -0.461827, 0.103961, -0.39297, -0.480084, 0.381516, -0.421511, -0.406266, -0.410169, -0.120353, -0.199877, 0.171286, -0.27855, 0.121772, 0.124319, 0.115779, 0.051565, 0.09561, 0.076844, 0.263393, 0.124429, 0.060009, 0.111084, 0.11562, 0.114743, 0.254353, 0.11482, 0.111565, 0.112289, 0.113089, 0.115564, 0.112253, 0.118438, 0.109567, 0.114711, 0.098342, 0.128389]"
O=C1OC2C3(C)OCC4(C13)C(C1(C)C(O)C(=O)C=C(C)C1CC4)C2O,"[-0.508666, 0.600491, -0.30173, 0.028352, 0.280929, -0.420542, -0.304022, 0.004097, 0.099319, -0.27647, -0.152766, 0.101271, -0.39376, 0.085176, -0.524462, 0.420134, -0.48113, -0.332643, 0.221471, -0.387035, -0.081821, -0.137962, -0.172105, 0.178573, -0.538327, 0.092726, 0.131223, 0.133886, 0.134333, 0.078931, 0.077061, 0.136587, 0.073399, 0.122711, 0.118474, 0.10112, 0.079818, 0.372797, 0.135702, 0.127236, 0.132634, 0.130278, 0.065661, 0.080474, 0.078078, 0.085905, 0.091444, 0.062453, 0.350697]"
CCCCC(Nn1cncn1)c1ccc(Cl)cc1,"[-0.330105, -0.069599, -0.119994, -0.184505, 0.095501, -0.366682, 0.237679, 0.080267, -0.433156, 0.154419, -0.363494, 0.043201, -0.118992, -0.15475, 0.156333, -0.145501, -0.157128, -0.105969, 0.098293, 0.095371, 0.098597, 0.063884, 0.063573, 0.066707, 0.07247, 0.079977, 0.076031, 0.051835, 0.26408, 0.139522, 0.121948, 0.118031, 0.128158, 0.129563, 0.114433]"
O=C(OC)N1[C@](C(=O)OC)(Cc2ccccc2)C=C[C@H]1C,"[-0.585427, 0.674212, -0.263867, -0.123933, -0.316932, 0.137166, 0.533112, -0.500015, -0.216221, -0.127112, -0.237548, 0.106453, -0.132386, -0.105313, -0.113081, -0.104358, -0.153264, -0.176041, -0.128042, 0.198867, -0.398472, 0.101963, 0.108055, 0.100687, 0.107268, 0.103862, 0.110197, 0.109335, 0.106902, 0.105515, 0.100021, 0.100591, 0.100917, 0.104589, 0.134746, 0.131843, 0.054784, 0.112941, 0.115803, 0.122186]"
COc1ccc(Oc2c(O)oc3cc(OC)ccc3c2=O)cc1,"[-0.133755, -0.219331, 0.245705, -0.196824, -0.17017, 0.217828, -0.222536, -0.110528, 0.415392, -0.46233, -0.23498, 0.274547, -0.331294, 0.29851, -0.203608, -0.135151, -0.25282, -0.031081, -0.173229, 0.359145, -0.483034, -0.181542, -0.2256, 0.094474, 0.108624, 0.094682, 0.128936, 0.134878, 0.429597, 0.161278, 0.101497, 0.101309, 0.112445, 0.125848, 0.11742, 0.126576, 0.119123]"
CSc1c(Cl)nc(NC(C)C)nc1N1CCN(C)CC1,"[-0.34657, -0.051459, -0.239368, 0.328524, -0.127865, -0.516496, 0.556927, -0.429894, 0.262861, -0.395225, -0.39459, -0.553253, 0.366149, -0.154032, -0.053767, -0.054451, -0.184456, -0.231971, -0.044215, -0.036694, 0.145585, 0.12719, 0.127539, 0.312317, 0.052918, 0.120386, 0.112884, 0.112937, 0.113179, 0.114263, 0.11136, 0.081683, 0.05626, 0.09305, 0.064713, 0.101095, 0.096728, 0.075135, 0.05891, 0.068489, 0.085631, 0.067591]"
P(=O)(Oc1nccc(C)c1[N+]([O-])=O)(OCC)NC(C)C,"[1.408189, -0.767927, -0.444813, 0.464416, -0.4087, 0.159721, -0.242024, 0.214197, -0.386905, -0.156001, 0.603834, -0.382846, -0.394688, -0.429685, 0.145501, -0.361214, -0.69177, 0.295706, -0.387812, -0.40029, 0.096154, 0.136483, 0.139122, 0.14168, 0.127552, 0.058726, 0.075983, 0.110084, 0.118504, 0.118187, 0.310194, 0.049555, 0.112098, 0.106395, 0.116439, 0.110515, 0.119973, 0.115468]"
CC1CN(CCC(C)(C#N)c2ccccc2)CC(C)O1,"[-0.400184, 0.231957, -0.108985, -0.1956, -0.031393, -0.202609, 0.131417, -0.384888, 0.276255, -0.464453, 0.045085, -0.134624, -0.085704, -0.103468, -0.091334, -0.135775, -0.108851, 0.250189, -0.409885, -0.352211, 0.115985, 0.112367, 0.119478, 0.021768, 0.066557, 0.088224, 0.0519, 0.068912, 0.090808, 0.093702, 0.127666, 0.132898, 0.128026, 0.112158, 0.107872, 0.106411, 0.106546, 0.10622, 0.077101, 0.059294, 0.036698, 0.11863, 0.111959, 0.113886]"
CCN(CC)c1nc(-n2cccc2)nc(-n2nnc(C(C)=O)c2C)n1,"[-0.355764, 0.03116, -0.126358, 0.025149, -0.350769, 0.517219, -0.545699, 0.527377, -0.042821, -0.064168, -0.177508, -0.174546, -0.068262, -0.539241, 0.519172, -0.007344, -0.091891, -0.197556, -0.094519, 0.515106, -0.465307, -0.483696, 0.234409, -0.396307, -0.543873, 0.112104, 0.108303, 0.115795, 0.071967, 0.075941, 0.076894, 0.075865, 0.116103, 0.113041, 0.105434, 0.121932, 0.133052, 0.132946, 0.121082, 0.143866, 0.150302, 0.15067, 0.142158, 0.143769, 0.144815]"
CCCO[C@@H]1C=C(C(=O)O)C[C@@H](N)[C@H]1NC(=O)C(F)(F)F,"[-0.32467, -0.120665, 0.063996, -0.305556, 0.144558, -0.137979, -0.050458, 0.640414, -0.570517, -0.541087, -0.204395, 0.164223, -0.70003, 0.032052, -0.390721, 0.369679, -0.479108, 0.667677, -0.223355, -0.233488, -0.231998, 0.105478, 0.10047, 0.100936, 0.081453, 0.073304, 0.05204, 0.068328, 0.058081, 0.128009, 0.431565, 0.098503, 0.111237, 0.066084, 0.293692, 0.280077, 0.084079, 0.298092]"
CCOC(=O)c1c(NC(=O)c2ccccc2)oc(C)c1C(C)=O,"[-0.367465, 0.120681, -0.269348, 0.591438, -0.556362, -0.30017, 0.394915, -0.426852, 0.568482, -0.51769, -0.035481, -0.112881, -0.08623, -0.091122, -0.087779, -0.113326, -0.201062, 0.269155, -0.401265, -0.189928, 0.563897, -0.483598, -0.49362, 0.115809, 0.119358, 0.120743, 0.067601, 0.06774, 0.332628, 0.115653, 0.10758, 0.102297, 0.107719, 0.113578, 0.136016, 0.144177, 0.141457, 0.146445, 0.141248, 0.145562]"
Cc1c(-c2ccccc2OC(F)F)nn(C)c1N,"[-0.313332, -0.132001, 0.10609, -0.037015, -0.106717, -0.126477, -0.072183, -0.229495, 0.247926, -0.324996, 0.611833, -0.230382, -0.233224, -0.420102, 0.119022, -0.232018, 0.226556, -0.653528, 0.10195, 0.102325, 0.117709, 0.108725, 0.105481, 0.107706, 0.124294, 0.044737, 0.106198, 0.136618, 0.112884, 0.319655, 0.311762]"
O=C1C2=C([C@H](O)C(C)(C)C1)C[C@@]1(C)C[C@]2(O)CC(C)(C)C1,"[-0.478778, 0.481181, -0.199001, 0.112238, 0.14318, -0.546342, 0.17475, -0.391144, -0.386742, -0.31475, -0.239384, 0.205846, -0.389297, -0.263776, 0.355707, -0.603261, -0.278342, 0.243086, -0.3842, -0.388422, -0.232706, 0.039372, 0.369419, 0.112832, 0.105283, 0.122363, 0.101509, 0.113798, 0.118072, 0.117777, 0.121281, 0.110104, 0.097464, 0.108069, 0.106714, 0.109477, 0.097222, 0.099734, 0.362176, 0.082887, 0.097885, 0.10512, 0.106067, 0.10489, 0.101962, 0.109444, 0.103827, 0.084147, 0.07126]"
CCC(Nc1nc(N)nc2c1nc(C)n2C)c1ccccc1,"[-0.316804, -0.13453, 0.118799, -0.389836, 0.386702, -0.612904, 0.611787, -0.706448, -0.598594, 0.268691, -0.08569, -0.445351, 0.331896, -0.41521, -0.070512, -0.199454, 0.054272, -0.143192, -0.089393, -0.109309, -0.094552, -0.143236, 0.10085, 0.094964, 0.099807, 0.072782, 0.078996, 0.06283, 0.287062, 0.347995, 0.35256, 0.134423, 0.13458, 0.148395, 0.123928, 0.108977, 0.108527, 0.108924, 0.101658, 0.103791, 0.104242, 0.107577]"
O=C(c1ccco1)c1ccc(CNC(=O)C2CC=CCC2)s1,"[-0.466376, 0.370083, 0.07938, -0.17178, -0.203608, 0.067485, -0.124983, -0.100712, -0.115467, -0.166276, 0.017356, 0.006226, -0.429661, 0.542282, -0.588895, -0.088351, -0.130962, -0.125223, -0.130733, -0.112092, -0.136011, 0.085101, 0.152767, 0.149363, 0.129464, 0.131755, 0.136864, 0.090093, 0.073472, 0.30683, 0.075108, 0.085886, 0.089886, 0.094214, 0.08886, 0.075371, 0.082544, 0.088649, 0.072091]"
COCCC1(CNC(=O)Nc2ccc(S(C)=O)c(F)c2)CCC1,"[-0.129486, -0.270499, 0.067319, -0.226969, 0.132658, -0.025093, -0.465696, 0.675128, -0.56964, -0.465859, 0.300374, -0.222234, -0.048287, -0.210543, 0.598711, -0.465109, -0.605917, 0.298666, -0.156071, -0.34226, -0.203522, -0.131254, -0.194571, 0.077014, 0.097588, 0.078082, 0.061189, 0.045522, 0.080971, 0.085593, 0.068657, 0.087553, 0.289797, 0.311287, 0.13842, 0.125028, 0.157367, 0.166167, 0.160044, 0.155702, 0.077735, 0.085214, 0.071959, 0.07438, 0.083124, 0.081763]"
CC1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21,"[-0.352896, -0.015311, -0.157517, -0.123178, -0.153655, -0.041157, 0.162019, 0.034344, -0.134919, -0.080077, -0.087339, -0.080041, -0.135175, -0.244697, 0.311194, -0.022634, -0.094729, -0.084437, -0.049659, -0.08182, -0.090863, -0.125257, 0.281207, 0.117293, 0.130226, 0.115783, 0.099162, 0.085964, 0.09552, 0.080702, 0.093522, 0.103767, 0.101974, 0.119005, 0.116529, 0.114813, 0.116255, 0.119111, 0.168519, 0.117656, 0.120894, 0.119516, 0.118736, 0.11165]"
C1=C(N2CCNCC2)c2nccn2Cc2ccccc21,"[-0.272475, 0.1042, -0.161737, -0.044206, -0.007462, -0.433774, -0.007229, -0.051289, 0.198029, -0.420613, -0.045511, -0.143318, 0.002403, -0.065234, 0.027994, -0.152386, -0.103864, -0.099583, -0.142582, 0.073972, 0.119498, 0.079575, 0.063411, 0.040414, 0.071052, 0.245169, 0.037496, 0.073222, 0.083436, 0.058774, 0.116564, 0.13459, 0.088905, 0.106817, 0.107037, 0.103621, 0.104165, 0.110919]"
CSc1nc2c(c(C(F)(F)F)c1C(=O)O)CCCC2,"[-0.343272, -0.039118, 0.183735, -0.363287, 0.250398, 0.022155, -0.137915, 0.764737, -0.232042, -0.244751, -0.244911, -0.141812, 0.662715, -0.541738, -0.545948, -0.168154, -0.113254, -0.110222, -0.19703, 0.134542, 0.157177, 0.139006, 0.435601, 0.094202, 0.090384, 0.074422, 0.071053, 0.070784, 0.072038, 0.101796, 0.09871]"
COC1CCN(C2CCC2)C2CN(Cc3ccncc3)CC12,"[-0.126262, -0.283792, 0.176446, -0.219224, -0.023482, -0.274274, 0.130499, -0.190869, -0.125433, -0.195088, 0.094195, -0.085879, -0.198418, -0.078909, 0.134774, -0.189519, 0.09889, -0.366647, 0.096555, -0.210642, -0.069726, -0.110538, 0.078163, 0.080021, 0.097137, 0.03181, 0.080639, 0.097355, 0.076476, 0.055436, 0.017841, 0.076156, 0.085971, 0.071973, 0.071593, 0.075029, 0.08745, 0.037969, 0.066036, 0.058719, 0.0627, 0.090949, 0.116678, 0.081378, 0.084465, 0.120919, 0.062276, 0.067202, 0.085005]"
O=C1c2c(cccc2)C(=O)C2OC12c1c(OC)cccc1,"[-0.413382, 0.370462, -0.03538, -0.051139, -0.084855, -0.073807, -0.069924, -0.086953, 0.418602, -0.44225, -0.023246, -0.259103, 0.114685, -0.089055, 0.237404, -0.184362, -0.131707, -0.239133, -0.057792, -0.137249, -0.105201, 0.119589, 0.11527, 0.114779, 0.119839, 0.122878, 0.109524, 0.098734, 0.098528, 0.1207, 0.104524, 0.106505, 0.112513]"
O=C(Nc1ncn(C2CC(C(=O)N)C2)c1)Cc1c2c(ccc1)cccc2,"[-0.567307, 0.602567, -0.446425, 0.300933, -0.456824, 0.071413, 0.006723, 0.13491, -0.203833, -0.096586, 0.617868, -0.581617, -0.725124, -0.206015, -0.271584, -0.312961, 0.084069, 0.019273, 0.071086, -0.155344, -0.096553, -0.151691, -0.146421, -0.099951, -0.099915, -0.13461, 0.330529, 0.119055, 0.060354, 0.099816, 0.100376, 0.094235, 0.346968, 0.34967, 0.10021, 0.097759, 0.146412, 0.131569, 0.122446, 0.108799, 0.104849, 0.108411, 0.108385, 0.103626, 0.105062, 0.105388]"
CC(C)N1c2ccccc2C2CN(S(C)(=O)=O)CCC12,"[-0.386774, 0.220982, -0.39989, -0.231933, 0.147654, -0.203988, -0.097447, -0.146988, -0.132241, -0.0167, -0.076922, -0.033711, -0.33392, 1.216065, -0.524189, -0.593693, -0.590054, -0.011749, -0.215519, 0.08821, 0.112193, 0.112186, 0.11136, 0.04413, 0.118241, 0.110614, 0.109306, 0.108039, 0.101802, 0.098197, 0.107944, 0.084525, 0.081763, 0.086732, 0.179427, 0.185376, 0.181864, 0.075528, 0.090925, 0.093075, 0.095548, 0.034033]"
P1(N(C)C)(N(C)C)=NC(N(C)C)=C(C#N)C(c2ccccc2)=N1,"[1.094093, -0.310226, -0.188832, -0.191263, -0.289083, -0.200542, -0.197763, -0.658958, 0.426524, -0.182012, -0.219924, -0.220347, -0.291948, 0.306916, -0.496946, 0.320993, 0.033815, -0.123425, -0.092291, -0.099935, -0.090014, -0.125104, -0.628336, 0.106356, 0.099368, 0.11491, 0.106512, 0.108485, 0.104239, 0.120087, 0.10808, 0.095249, 0.118435, 0.098513, 0.109197, 0.10682, 0.107016, 0.086494, 0.085769, 0.106444, 0.105065, 0.108556, 0.105119, 0.103269, 0.106016, 0.114609]"
CC(C)(C)OC(=O)C1CCN(n2cc(Br)cn2)CC1,"[-0.438592, 0.448622, -0.433482, -0.425265, -0.34131, 0.605742, -0.526123, -0.119497, -0.160377, -0.056026, -0.113771, 0.217506, -0.158883, -0.001456, -0.094814, -0.05793, -0.314325, -0.053591, -0.15516, 0.122528, 0.126599, 0.127604, 0.125795, 0.121032, 0.126071, 0.123195, 0.121316, 0.121023, 0.094437, 0.093483, 0.090396, 0.061379, 0.093665, 0.150651, 0.137988, 0.09151, 0.065562, 0.091076, 0.093422]"
COc1ccccc1C1NC(c2nccs2)Cc2ccsc21,"[-0.127836, -0.208147, 0.207705, -0.239223, -0.077158, -0.138146, -0.105373, -0.058829, 0.127114, -0.441414, 0.10825, 0.147928, -0.366973, 0.031862, -0.231942, 0.05613, -0.19526, 0.055628, -0.168509, -0.200115, 0.052897, -0.077392, 0.095617, 0.095956, 0.108708, 0.117276, 0.104652, 0.102991, 0.101284, 0.051901, 0.256536, 0.062066, 0.112703, 0.162078, 0.09308, 0.106314, 0.127697, 0.149944]"
COC(=O)C1CC23C=CNC4CCC5(c6ccccc6NC15C2C)C34,"[-0.125516, -0.257335, 0.599685, -0.526401, -0.194887, -0.197598, 0.112594, -0.264672, 0.026516, -0.412567, 0.145954, -0.18276, -0.154147, 0.03869, -0.03343, -0.126659, -0.150516, -0.093676, -0.217241, 0.20531, -0.451536, 0.176282, -0.04661, -0.337793, -0.123786, 0.102623, 0.109876, 0.101362, 0.098845, 0.097623, 0.088595, 0.108258, 0.081514, 0.265619, 0.047566, 0.086645, 0.08164, 0.084593, 0.080369, 0.101801, 0.096967, 0.097352, 0.119374, 0.283282, 0.06975, 0.10657, 0.106451, 0.099863, 0.075561]"
C#CC(CCN1CCCCC1)(OC)c1ccccc1,"[-0.330363, -0.033415, 0.271865, -0.226752, -0.030958, -0.223248, -0.031623, -0.150101, -0.112393, -0.145858, -0.012773, -0.276991, -0.124052, 0.018678, -0.121731, -0.096975, -0.104762, -0.0924, -0.127833, 0.245212, 0.100162, 0.096346, 0.038435, 0.062047, 0.051112, 0.069858, 0.070253, 0.07117, 0.060208, 0.061936, 0.076909, 0.072795, 0.053848, 0.046184, 0.076272, 0.102744, 0.07813, 0.10807, 0.105127, 0.101106, 0.104681, 0.09908]"
COc1ccc(-c2cc(CO)c(C3CC3)o2)c(OC)c1,"[-0.128107, -0.212175, 0.288351, -0.284919, -0.077904, -0.12226, 0.184762, -0.295569, -0.065537, 0.123196, -0.533643, 0.139508, -0.062713, -0.230917, -0.216889, -0.196085, 0.253455, -0.179917, -0.132641, -0.372873, 0.096232, 0.105656, 0.096097, 0.119946, 0.11177, 0.143365, 0.043702, 0.045668, 0.369462, 0.088957, 0.109871, 0.114047, 0.111924, 0.117649, 0.099321, 0.100058, 0.110562, 0.138589]"
CCCCC(CC)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1,"[-0.329311, -0.068271, -0.133236, -0.144397, -0.108664, -0.091303, -0.32259, 0.549933, -0.459235, -0.430481, 0.311742, -0.165685, 0.314275, -0.483722, 0.022008, -0.277835, -0.011386, 0.484199, -0.466402, 0.391729, -0.410611, -0.330086, 0.387499, -0.408558, -0.464461, 0.096793, 0.095765, 0.096214, 0.064399, 0.062375, 0.062653, 0.069991, 0.080466, 0.07637, 0.080666, 0.069245, 0.084988, 0.097783, 0.105819, 0.107301, 0.272885, 0.143931, 0.140425, 0.139298, 0.138945, 0.145651, 0.130959, 0.141365, 0.140563]"
Fc1ccc(OCc2nnc3n2N=C(C2=NC=CC2)CS3)cc1,"[-0.173591, 0.273669, -0.205707, -0.205313, 0.238628, -0.24913, -0.000738, 0.214328, -0.279758, -0.285672, 0.160895, 0.056175, -0.236377, 0.200612, 0.201567, -0.346353, 0.010354, -0.119737, -0.22605, -0.212283, 0.012572, -0.170772, -0.21047, 0.141956, 0.12994, 0.101295, 0.084548, 0.113154, 0.126367, 0.143791, 0.146785, 0.148028, 0.139805, 0.134707, 0.142774]"
Cc1nnc(-c2cn3ncnc(O)c3c2C(C)C)o1,"[-0.438003, 0.429677, -0.327803, -0.310027, 0.351771, -0.119932, -0.08742, 0.215201, -0.332851, 0.233202, -0.518257, 0.481208, -0.46246, -0.114553, 0.010745, 0.104896, -0.360168, -0.369007, -0.217472, 0.156538, 0.161514, 0.156413, 0.147126, 0.103971, 0.42086, 0.059953, 0.100804, 0.103231, 0.104743, 0.104808, 0.103008, 0.108284]"
COc1cc2c(cc1Br)[C@H](C)[C@@H]1CNC[C@H]21,"[-0.126915, -0.20336, 0.213746, -0.278619, 0.054803, 0.005537, -0.168193, -0.004359, -0.131363, 0.040208, -0.360814, -0.053712, -0.016866, -0.446253, -0.009726, -0.055628, 0.096005, 0.11344, 0.098676, 0.125563, 0.122013, 0.051674, 0.109146, 0.10711, 0.102864, 0.052743, 0.071187, 0.063082, 0.238323, 0.067881, 0.056152, 0.065654]"
CC(=O)Nc1c(OCCN(C)C)ccc2nc(C)sc12,"[-0.467565, 0.629738, -0.576376, -0.419307, 0.114398, 0.157603, -0.261422, 0.045951, -0.075246, -0.08073, -0.238084, -0.234469, -0.204258, -0.15102, 0.176024, -0.422531, 0.281991, -0.396042, -0.007019, -0.091333, 0.143966, 0.14479, 0.142489, 0.234381, 0.068112, 0.067386, 0.088796, 0.057591, 0.087277, 0.100855, 0.100771, 0.100531, 0.084742, 0.109637, 0.13294, 0.126558, 0.142613, 0.146004, 0.140259]"
NC(=Nc1nc2cc(Cl)ccc2o1)NC(=O)C1CC1,"[-0.664995, 0.662932, -0.626777, 0.573968, -0.51328, 0.1601, -0.227016, 0.146413, -0.147833, -0.171613, -0.175757, 0.170179, -0.2734, -0.47739, 0.588874, -0.518319, -0.163571, -0.199644, -0.207093, 0.355153, 0.351522, 0.148821, 0.130744, 0.137081, 0.330618, 0.119923, 0.123442, 0.123319, 0.122293, 0.121307]"
Nc1cc(F)c(-c2c(F)cc(N)cc2F)c(F)c1,"[-0.670683, 0.376668, -0.401731, 0.304948, -0.145683, -0.20811, -0.207619, 0.304963, -0.145524, -0.401562, 0.37521, -0.667867, -0.401508, 0.305689, -0.146095, 0.305487, -0.145444, -0.403648, 0.342613, 0.33547, 0.154565, 0.154526, 0.343044, 0.333398, 0.1533, 0.155592]"
CC(C#N)CSc1ccccc1NCc1nsc(N(C)C)n1,"[-0.35634, 0.047541, 0.299505, -0.463656, -0.17349, -0.113516, -0.056676, -0.103853, -0.141595, -0.063161, -0.190798, 0.206938, -0.37119, -0.054788, 0.370794, -0.460602, 0.076999, 0.255643, -0.033019, -0.212428, -0.227971, -0.479004, 0.119565, 0.118441, 0.12358, 0.081986, 0.125608, 0.109149, 0.104912, 0.101834, 0.104094, 0.114731, 0.24746, 0.103163, 0.10844, 0.110139, 0.106397, 0.118586, 0.11395, 0.125601, 0.107033]"
O=C1O[C@H]2[C@]3(C)C(=O)C[C@@H](OCCCC)[C@@]3(O)[C@@H](C)CC[C@H]2C1=C,"[-0.524487, 0.563031, -0.289374, 0.144699, -0.041959, -0.361329, 0.490437, -0.459542, -0.346766, 0.122103, -0.276657, 0.054879, -0.155423, -0.076492, -0.325932, 0.214588, -0.57076, 0.006127, -0.365778, -0.147647, -0.141244, -0.072645, -0.029276, -0.279124, 0.059238, 0.117842, 0.121275, 0.121399, 0.13136, 0.138395, 0.041377, 0.05039, 0.049399, 0.079248, 0.081729, 0.063474, 0.063996, 0.098534, 0.095604, 0.098585, 0.382992, 0.061631, 0.111778, 0.09778, 0.105185, 0.07793, 0.077965, 0.073985, 0.082328, 0.08603, 0.151428, 0.147698]"
Nc1ncncc1-c1noc(C2CCCN2Cc2cccs2)n1,"[-0.629987, 0.466176, -0.476069, 0.28375, -0.424269, 0.148208, -0.196858, 0.321444, -0.291897, -0.073358, 0.376189, 0.025764, -0.159545, -0.13938, -0.031832, -0.214517, -0.068553, 0.008498, -0.171196, -0.11524, -0.195645, 0.049072, -0.486528, 0.318011, 0.363526, 0.082471, 0.098398, 0.090771, 0.090011, 0.084393, 0.08154, 0.072695, 0.057687, 0.076866, 0.087349, 0.095191, 0.122531, 0.124419, 0.149911]"
CS(=O)(=O)N1CC2(CCN2Cc2ccsc2)C1,"[-0.526292, 1.230892, -0.600882, -0.606933, -0.336525, -0.089609, 0.2105, -0.232821, -0.02965, -0.239, -0.055091, 0.084804, -0.159452, -0.192572, 0.079189, -0.262642, -0.093789, 0.184154, 0.182938, 0.179797, 0.096579, 0.085341, 0.099051, 0.099941, 0.068105, 0.06476, 0.082547, 0.059747, 0.126878, 0.15207, 0.154166, 0.089509, 0.094289]"
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](N)CC[C@@]3(O)[C@H]1C5,"[-0.225178, -0.189352, -0.026309, -0.194185, -0.008267, -0.100963, 0.064765, -0.167336, -0.244842, 0.20441, -0.4884, 0.110667, -0.260035, 0.102668, 0.158435, -0.714672, -0.161129, -0.203081, 0.271547, -0.578836, 0.022724, -0.20756, 0.102336, 0.077632, 0.099917, 0.050237, 0.076716, 0.097369, 0.084399, 0.108616, 0.122165, 0.404632, 0.060575, 0.058088, 0.280219, 0.282123, 0.0821, 0.07405, 0.084283, 0.099372, 0.344098, 0.065612, 0.088628, 0.091763]"
O=C1N[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1)C(C#N)=C(N)O2,"[-0.5599, 0.553374, -0.465725, 0.151044, 0.043161, -0.147347, -0.087911, -0.104239, -0.092378, -0.142559, -0.268864, 0.264795, -0.224163, 0.012043, 0.070674, -0.14675, -0.093927, -0.113414, -0.0854, -0.142499, -0.261943, 0.305822, -0.49342, 0.442449, -0.673709, -0.215959, 0.314512, 0.047926, 0.108826, 0.103315, 0.106265, 0.107796, 0.108873, 0.132029, 0.119572, 0.087368, 0.095493, 0.102082, 0.102494, 0.099987, 0.113734, 0.365795, 0.36068]"
O=C(ON(/C=C\C(=O)C(C)(C)C)Cc1ccccc1)C,"[-0.523708, 0.667339, -0.256911, 0.068494, 0.012951, -0.314869, 0.443027, -0.460623, 0.160693, -0.376092, -0.380773, -0.369995, -0.123914, 0.085551, -0.135331, -0.087255, -0.108224, -0.080573, -0.149459, -0.495119, 0.115856, 0.130036, 0.108787, 0.105289, 0.10144, 0.10245, 0.09539, 0.112086, 0.113958, 0.107861, 0.11631, 0.108625, 0.104382, 0.114047, 0.102687, 0.102298, 0.099338, 0.10103, 0.163202, 0.167378, 0.152343]"
NC(=O)c1nn(C2OC(CO)C(O)C2O)nc1Cl,"[-0.678966, 0.606026, -0.577022, -0.053974, -0.246357, 0.223391, 0.191834, -0.315425, 0.121352, 0.055926, -0.547438, 0.136342, -0.564726, 0.150932, -0.555287, -0.311131, 0.161202, -0.030338, 0.355742, 0.317416, 0.093831, 0.05681, 0.059296, 0.058591, 0.380543, 0.05753, 0.381378, 0.080953, 0.391569]"
Cc1cc(Nc2cnn(CC3CCCO3)c2)n2ncnc2n1,"[-0.401338, 0.38388, -0.407803, 0.365851, -0.353405, 0.119921, -0.099519, -0.318487, 0.19813, -0.137274, 0.186935, -0.191643, -0.152707, 0.072726, -0.323936, -0.185696, -0.001175, -0.351421, 0.188286, -0.506957, 0.442254, -0.497088, 0.133816, 0.134343, 0.133151, 0.145634, 0.314211, 0.13822, 0.110543, 0.094419, 0.04321, 0.091518, 0.08871, 0.083242, 0.07911, 0.043655, 0.061607, 0.153572, 0.121508]"
CCc1nn(C)c(OC)c1CN1CCCC2(CC=CCC2)C1,"[-0.316461, -0.116431, 0.168847, -0.415246, 0.107637, -0.233314, 0.195849, -0.229343, -0.124643, -0.206597, -0.019094, -0.171378, -0.025288, -0.13404, -0.181024, 0.130702, -0.167452, -0.121821, -0.122087, -0.112075, -0.17545, -0.078329, 0.099641, 0.098112, 0.101152, 0.076545, 0.080952, 0.11331, 0.121679, 0.122084, 0.095369, 0.107613, 0.091368, 0.051564, 0.073241, 0.027875, 0.060515, 0.072366, 0.066403, 0.071606, 0.074079, 0.078531, 0.083799, 0.087024, 0.08722, 0.073571, 0.078891, 0.075156, 0.072937, 0.043399, 0.061036]"
Nc1nc2c(ncn2[C@@H]2O[C@H](OCP(=O)(O)O)C=C2F)c(=O)[nH]1,"[-0.679466, 0.622858, -0.589929, 0.293143, -0.118577, -0.404369, 0.133909, -0.13185, 0.22024, -0.361031, 0.36635, -0.267627, -0.243379, 1.365812, -0.817673, -0.705677, -0.699734, -0.342079, 0.216699, -0.112105, 0.53272, -0.597535, -0.465652, 0.368396, 0.369726, 0.115233, 0.098463, 0.061732, 0.140497, 0.148536, 0.463222, 0.464668, 0.195907, 0.358571]"
CC(NS(=O)(=O)C(C)(C)C)c1cccc(Br)c1,"[-0.387162, 0.189091, -0.562664, 1.134052, -0.592421, -0.57669, 0.138468, -0.38082, -0.378914, -0.384626, 0.067729, -0.151852, -0.063749, -0.155066, 0.122821, -0.142626, -0.190784, 0.122837, 0.120885, 0.130271, 0.061437, 0.309763, 0.132205, 0.1102, 0.121868, 0.130379, 0.120612, 0.107912, 0.12247, 0.134237, 0.123782, 0.113727, 0.10893, 0.123411, 0.120288]"
NCC(O)Cc1c(F)ccc(Br)c1F,"[-0.689708, -0.006245, 0.235578, -0.56116, -0.200483, -0.111465, 0.261826, -0.146972, -0.235991, -0.088959, -0.031966, -0.101826, 0.225397, -0.12345, 0.28488, 0.278126, 0.045029, 0.072281, 0.029089, 0.374964, 0.112733, 0.10256, 0.145732, 0.130029]"
Cn1c(=O)n(C)c2c1ccn1cc(C3C4CC5CC(C4)CC3C5)nc21,"[-0.191897, -0.119809, 0.528621, -0.587385, -0.090308, -0.196576, -0.026418, 0.084898, -0.243374, -0.02, 0.053574, -0.232516, 0.174159, -0.07551, 0.022898, -0.186757, 0.04296, -0.190239, 0.039665, -0.192558, -0.187189, 0.015559, -0.190227, -0.484189, 0.22035, 0.125338, 0.106003, 0.114039, 0.115501, 0.122413, 0.106654, 0.140251, 0.119172, 0.139612, 0.068584, 0.051496, 0.072432, 0.071352, 0.043281, 0.067269, 0.068103, 0.043326, 0.070796, 0.068989, 0.068088, 0.070231, 0.046904, 0.070514, 0.061918]"
CCOC(=O)C(C)c1c(C#N)ncnc1C(F)(F)F,"[-0.36221, 0.126518, -0.267037, 0.573986, -0.526787, -0.103257, -0.347854, 0.010409, 0.208664, 0.259011, -0.363057, -0.333353, 0.274368, -0.313154, 0.044999, 0.732233, -0.231093, -0.234931, -0.233895, 0.118157, 0.116016, 0.117308, 0.071431, 0.069151, 0.111777, 0.125577, 0.120935, 0.131944, 0.104143]"
Cc1cn(C2OC(CO)C(O)C2(C)O)c2ncnc(N)c12,"[-0.356254, 0.066568, -0.127687, -0.099434, 0.214086, -0.322878, 0.105087, 0.041596, -0.542919, 0.11986, -0.54257, 0.257604, -0.42579, -0.585351, 0.284964, -0.467832, 0.268674, -0.523651, 0.470875, -0.65151, -0.250053, 0.115044, 0.115419, 0.125792, 0.134485, 0.053349, 0.071824, 0.058676, 0.079901, 0.368273, 0.064459, 0.38387, 0.126728, 0.129054, 0.126997, 0.351163, 0.075158, 0.346694, 0.339728]"
COC(c1ccccc1)c1nnc2n1CCNC2C,"[-0.132742, -0.244646, 0.088225, 0.028816, -0.149196, -0.094445, -0.101999, -0.089327, -0.114229, 0.18924, -0.296908, -0.323509, 0.214737, -0.086887, -0.036267, -0.014217, -0.448182, 0.143231, -0.375015, 0.108331, 0.084423, 0.080068, 0.062845, 0.105159, 0.104205, 0.104566, 0.105943, 0.111503, 0.081311, 0.088161, 0.091589, 0.055164, 0.260807, 0.048784, 0.117278, 0.11921, 0.113971]"
O(c1c(OC)cc2c(c1)cc(C(O)(c1n[nH]cn1)C(C)C)cc2)C,"[-0.200169, 0.160174, 0.155806, -0.181862, -0.134655, -0.291911, 0.075208, 0.068591, -0.262722, -0.173778, 0.036019, 0.21838, -0.54958, 0.23229, -0.332543, -0.129543, 0.151795, -0.41621, 0.048287, -0.355085, -0.356412, -0.132141, -0.158689, -0.128292, 0.098822, 0.110005, 0.098482, 0.121344, 0.132638, 0.102018, 0.373036, 0.319217, 0.123467, 0.053861, 0.103428, 0.105624, 0.10322, 0.106213, 0.106559, 0.103063, 0.11343, 0.10837, 0.089796, 0.09014, 0.094307]"
SCCCOC(=O)CNC(=O)C1Cc2c(cccc2)C1,"[-0.268105, -0.094149, -0.161195, 0.072083, -0.28794, 0.602803, -0.525513, -0.119905, -0.424185, 0.541526, -0.554648, -0.086592, -0.181002, 0.059819, 0.065923, -0.156687, -0.111428, -0.112782, -0.156334, -0.184947, 0.146062, 0.112411, 0.095781, 0.087789, 0.092439, 0.075793, 0.070521, 0.119197, 0.116379, 0.296181, 0.089036, 0.090877, 0.09017, 0.108792, 0.101627, 0.099182, 0.107123, 0.094184, 0.089714]"
O=c1ocnc2ccc(I)cc12,"[-0.49894, 0.585101, -0.248626, 0.322231, -0.438, 0.241001, -0.13552, -0.075217, 0.055883, -0.078096, -0.093549, -0.135207, 0.10312, 0.136534, 0.126912, 0.132375]"
C=CCN1C(=N)[C@@H](c2cccc(Br)c2)N=C1C,"[-0.332116, -0.058051, -0.011592, -0.188363, 0.387488, -0.724967, 0.022635, 0.095753, -0.157893, -0.0619, -0.155094, 0.12241, -0.146981, -0.192009, -0.540145, 0.41976, -0.423979, 0.139658, 0.142341, 0.100779, 0.092433, 0.089954, 0.321861, 0.110863, 0.120982, 0.117532, 0.130335, 0.128463, 0.1532, 0.152556, 0.144086]"
Cc1sc(Br)c(N)c1C(=O)c1ncco1,"[-0.378148, 0.121219, 0.085222, -0.1835, -0.049631, 0.258741, -0.619563, -0.211733, 0.388534, -0.421891, 0.270254, -0.392493, -0.048795, -0.002331, -0.162114, 0.142787, 0.133869, 0.140802, 0.327227, 0.324205, 0.139378, 0.13796]"
COc1cc(C2NCCc3c2ccc(C)c3C)ccn1,"[-0.124784, -0.234762, 0.42551, -0.319711, 0.129002, 0.092788, -0.443187, 0.019181, -0.181438, 0.008561, -0.003951, -0.152146, -0.169958, 0.092081, -0.367799, 0.045381, -0.362024, -0.233106, 0.111443, -0.452645, 0.095884, 0.104175, 0.096428, 0.136856, 0.051099, 0.259186, 0.038806, 0.065235, 0.089451, 0.087834, 0.10229, 0.10481, 0.114188, 0.113581, 0.116858, 0.114267, 0.11657, 0.118116, 0.111292, 0.084639]"
CCOC(=O)c1cnn(C(C)C2CC2)c1C(C)C,"[-0.366197, 0.123554, -0.289547, 0.591701, -0.553357, -0.264727, 0.001248, -0.336369, 0.091852, 0.145393, -0.392733, -0.062638, -0.227584, -0.238795, 0.128719, 0.070663, -0.362077, -0.355727, 0.115397, 0.114146, 0.11424, 0.062625, 0.063552, 0.124054, 0.068961, 0.126357, 0.12797, 0.115261, 0.088242, 0.109698, 0.11224, 0.112952, 0.115308, 0.080041, 0.100912, 0.112319, 0.109303, 0.112253, 0.108807, 0.101985]"
[O-][n+]1onc(-c2nonc2N)c1-c1nonc1N,"[-0.361417, 0.393131, -0.010996, -0.190498, 0.13388, 0.023846, -0.167328, 0.093036, -0.33189, 0.347497, -0.624731, -0.007509, 0.03388, -0.174003, 0.090047, -0.32229, 0.332089, -0.640186, 0.331633, 0.360289, 0.362832, 0.328688]"
S=c1n(CC)c(=O)c2c(nc3c(c2)CCCC3)[nH]1,"[-0.528339, 0.386258, -0.168369, 0.045679, -0.354094, 0.503597, -0.504744, -0.192393, 0.377255, -0.452408, 0.263097, 0.004201, -0.070134, -0.157349, -0.129201, -0.118397, -0.199532, -0.357065, 0.076566, 0.086957, 0.113519, 0.108379, 0.123478, 0.128438, 0.088669, 0.0873, 0.075984, 0.074674, 0.074911, 0.076027, 0.101666, 0.10201, 0.33336]"
Nc1cc(Br)cc(Br)c1N,"[-0.65164, 0.222339, -0.269915, 0.122584, -0.139235, -0.228662, 0.02239, -0.103333, 0.137007, -0.641154, 0.315434, 0.322807, 0.137221, 0.136837, 0.313952, 0.30337]"
Cc1ccn2c(NC(=O)C(C)n3nnc(-c4ccccc4)n3)nnc2c1,"[-0.374753, 0.195357, -0.211678, 0.035857, -0.063457, 0.353914, -0.45027, 0.523961, -0.488435, 0.005828, -0.370643, 0.217145, -0.104017, -0.269681, 0.258335, 0.018647, -0.107432, -0.092409, -0.087922, -0.091786, -0.113538, -0.349642, -0.310926, -0.321157, 0.271333, -0.251623, 0.126156, 0.125258, 0.125586, 0.134467, 0.118299, 0.326637, 0.122764, 0.13749, 0.128965, 0.132164, 0.113537, 0.11105, 0.107521, 0.109892, 0.110389, 0.148817]"
C#CCN(CC#C)C12CC3CC(C)(CC(C1)c1ccccc13)C2,"[-0.390669, 0.020396, -0.011846, -0.236659, -0.0074, 0.026183, -0.401451, 0.218234, -0.237402, 0.025765, -0.207416, 0.194499, -0.384345, -0.206655, 0.020765, -0.220615, 0.035164, -0.15724, -0.109099, -0.111717, -0.15794, 0.031425, -0.248682, 0.248527, 0.074588, 0.100373, 0.10092, 0.084192, 0.246089, 0.083821, 0.084819, 0.055114, 0.077293, 0.079181, 0.106549, 0.10348, 0.105632, 0.079312, 0.07905, 0.060655, 0.088171, 0.0814, 0.099728, 0.099696, 0.101293, 0.098527, 0.09365, 0.08464]"
CC(C)N1C(=O)c2ccccc2NC1(C)c1cccs1,"[-0.396801, 0.241884, -0.392937, -0.275342, 0.491424, -0.59181, -0.171366, -0.077031, -0.161433, -0.062761, -0.221699, 0.250606, -0.461124, 0.391006, -0.449374, -0.076527, -0.140296, -0.125426, -0.190537, 0.078459, 0.113876, 0.120107, 0.096562, 0.054507, 0.108354, 0.123066, 0.116732, 0.109875, 0.110986, 0.112583, 0.130054, 0.306202, 0.132897, 0.136486, 0.140702, 0.138164, 0.131674, 0.158259]"
CCC(NC(=O)NCC(C)(O)c1ccco1)c1c(C)nn(C)c1C,"[-0.320713, -0.131714, 0.180592, -0.518027, 0.674464, -0.598833, -0.471507, -0.065926, 0.305328, -0.399646, -0.559229, 0.108241, -0.228687, -0.205678, 0.02674, -0.161681, -0.211887, 0.19507, -0.372534, -0.429249, 0.152021, -0.24203, 0.132507, -0.386602, 0.101931, 0.099784, 0.09721, 0.071407, 0.0738, 0.066623, 0.291062, 0.291027, 0.087853, 0.073103, 0.124933, 0.125175, 0.126322, 0.378815, 0.152339, 0.144396, 0.115651, 0.117129, 0.12138, 0.128009, 0.114082, 0.111804, 0.130549, 0.137859, 0.122247, 0.124491]"
S(=O)(=O)(CCC(CNC(=O)N(Cc1sc(C)cc1)C)(C)C)C,"[1.191757, -0.636793, -0.622959, -0.315679, -0.168094, 0.199448, -0.024648, -0.444083, 0.603451, -0.60852, -0.215285, -0.048037, 0.003462, 0.00058, 0.091382, -0.357975, -0.209293, -0.179074, -0.220338, -0.384042, -0.383799, -0.524378, 0.150563, 0.133008, 0.077409, 0.092295, 0.095424, 0.064083, 0.276825, 0.093273, 0.099841, 0.130825, 0.123596, 0.121161, 0.126816, 0.125339, 0.120393, 0.092319, 0.103464, 0.112524, 0.110582, 0.121062, 0.110254, 0.109006, 0.114472, 0.177439, 0.19281, 0.178137]"
S(=O)(=O)(n1c2nc[nH]c(=S)c2nc1)N(C)C,"[1.176637, -0.508632, -0.509145, -0.265078, 0.288946, -0.41784, 0.271175, -0.270752, 0.256482, -0.485808, 0.022283, -0.350088, 0.167868, -0.203148, -0.215472, -0.217392, 0.106674, 0.321882, 0.110702, 0.131166, 0.129376, 0.098868, 0.099408, 0.131674, 0.130215]"
O=C(c1ccns1)N1CCC2(CC1)C(O)CC2OCCO,"[-0.565264, 0.477375, -0.075372, -0.196745, 0.103363, -0.36665, 0.198828, -0.145731, -0.011288, -0.188719, 0.037697, -0.189124, -0.023125, 0.227146, -0.561988, -0.309082, 0.158836, -0.298451, 0.038318, 0.107686, -0.564785, 0.148765, 0.119049, 0.090171, 0.068787, 0.089139, 0.093792, 0.086189, 0.092543, 0.065037, 0.074588, 0.021478, 0.375643, 0.106685, 0.102405, 0.032299, 0.067241, 0.047292, 0.058066, 0.035674, 0.372232]"
CC(C)N(CC(N)=O)c1nc2sccn2c1CN,"[-0.391928, 0.21261, -0.390602, -0.215131, -0.153754, 0.626479, -0.687236, -0.608054, 0.193224, -0.49837, 0.208048, 0.066699, -0.236039, -0.024909, -0.012648, -0.06646, 0.036203, -0.687779, 0.113419, 0.114996, 0.117111, 0.039975, 0.116406, 0.115683, 0.114055, 0.088848, 0.110589, 0.344048, 0.323421, 0.172238, 0.138765, 0.076476, 0.085769, 0.280466, 0.277387]"
N#CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,"[-0.457949, 0.295767, -0.023569, -0.054138, -0.122919, -0.018358, 0.213082, -0.13084, -0.225041, -0.087513, 0.406439, -0.507009, -0.278633, 0.674284, -0.555428, -0.574719, 0.069369, -0.023341, 0.073165, -0.249781, -0.240434, 0.046335, 0.122241, -0.111121, -0.055313, 0.121779, 0.101392, 0.098968, 0.154984, 0.418548, 0.122954, 0.085423, 0.129257, 0.129262, 0.125949, 0.129833, 0.099715, 0.097361]"
COc1cc(-c2c(N)csc2C)cc(OC)c1OC,"[-0.128441, -0.184625, 0.180503, -0.315963, 0.129965, -0.119228, 0.258398, -0.660897, -0.376964, -0.00943, 0.057177, -0.346601, -0.288775, 0.176188, -0.189525, -0.12858, 0.009641, -0.205631, -0.138095, 0.109583, 0.098956, 0.098177, 0.120229, 0.311651, 0.325998, 0.156822, 0.121792, 0.123277, 0.120192, 0.131145, 0.091375, 0.099956, 0.09459, 0.101069, 0.086799, 0.089273]"
CNc1nnc(-c2cc(-c3ccncc3)oc2C(C)C)s1,"[-0.171887, -0.312485, 0.286686, -0.345284, -0.204961, 0.133449, -0.098025, -0.236808, 0.158458, 0.075225, -0.178794, 0.09154, -0.360013, 0.094329, -0.183145, -0.166352, 0.181144, 0.058338, -0.359133, -0.353089, -0.056544, 0.095338, 0.118954, 0.104933, 0.32148, 0.153277, 0.124037, 0.086963, 0.087025, 0.121146, 0.06522, 0.105695, 0.115562, 0.113865, 0.111252, 0.111286, 0.111319]"
CCOC(=O)C(C#N)C1(C)CCCc2sccc21,"[-0.365058, 0.12704, -0.288607, 0.597229, -0.515937, -0.21158, 0.327949, -0.443823, 0.176745, -0.395654, -0.195291, -0.105379, -0.148797, -0.001566, 0.027146, -0.188565, -0.15749, -0.036569, 0.11709, 0.119, 0.11956, 0.067216, 0.075072, 0.144317, 0.123987, 0.121071, 0.12243, 0.084346, 0.091418, 0.081852, 0.077388, 0.087812, 0.093313, 0.152308, 0.120028]"
Cn1cccc1C(=O)Nc1nc(-c2ccc(Br)cc2)n[nH]1,"[-0.228446, 0.083244, -0.053209, -0.200927, -0.189783, -0.063648, 0.511938, -0.526422, -0.438819, 0.481785, -0.55144, 0.283969, 0.023741, -0.08959, -0.143266, 0.116782, -0.145108, -0.141528, -0.09414, -0.33077, -0.201263, 0.1203, 0.120864, 0.121478, 0.123838, 0.134476, 0.134679, 0.330346, 0.115082, 0.127304, 0.1269, 0.116482, 0.32515]"
NC(C(=O)O)c1c(F)cccc1I,"[-0.653412, 0.057626, 0.638308, -0.545026, -0.533316, -0.07901, 0.260491, -0.153835, -0.229258, -0.043857, -0.151086, 0.049658, -0.092533, 0.295248, 0.291414, 0.084424, 0.429568, 0.142754, 0.113816, 0.118028]"
N#Cc1cccn1-c1ccc(OC(F)(F)F)cc1,"[-0.437844, 0.244021, 0.049255, -0.176024, -0.187673, -0.043353, -0.006044, 0.15166, -0.134233, -0.169928, 0.265901, -0.402743, 0.962704, -0.263728, -0.250311, -0.26342, -0.168366, -0.143807, 0.148047, 0.140614, 0.128793, 0.132665, 0.148656, 0.142869, 0.13229]"
CCOC(=O)C(N)c1nc(-c2c(F)cccc2F)cs1,"[-0.366074, 0.1253, -0.275572, 0.546092, -0.529087, 0.02798, -0.687008, 0.153093, -0.381624, 0.213953, -0.197266, 0.289665, -0.147659, -0.256132, -0.028498, -0.257366, 0.29467, -0.14128, -0.261913, 0.088404, 0.119492, 0.118193, 0.117133, 0.070266, 0.068033, 0.121284, 0.301801, 0.29864, 0.141255, 0.116976, 0.144857, 0.172395]"
Cc1ccc2ccc(C3=C(O)CCCC3=O)nc2c1,"[-0.371768, 0.174231, -0.158209, -0.135152, 0.020843, -0.081656, -0.19345, 0.294291, -0.301249, 0.360081, -0.461533, -0.242511, -0.092558, -0.25419, 0.467116, -0.511474, -0.414037, 0.212866, -0.2417, 0.119427, 0.116881, 0.120024, 0.109584, 0.109387, 0.114468, 0.118799, 0.404639, 0.10691, 0.113492, 0.077587, 0.080025, 0.107157, 0.109725, 0.121959]"
S(=O)(=O)(Nc1noc2c1CCCC2)c1ccc(N)cc1,"[1.19662, -0.562929, -0.563257, -0.543456, 0.317146, -0.355015, -0.089103, 0.200206, -0.167127, -0.117154, -0.125028, -0.116746, -0.195223, -0.186212, -0.052381, -0.233034, 0.337615, -0.646324, -0.231073, -0.049685, 0.327235, 0.07993, 0.082658, 0.075113, 0.074214, 0.075853, 0.079178, 0.102463, 0.108449, 0.123482, 0.132099, 0.335355, 0.33513, 0.130987, 0.120014]"
COc1cc(C)c(Cl)c(C)c1C1NCCN(C)C1=O,"[-0.127405, -0.205138, 0.21521, -0.306221, 0.130491, -0.368181, -0.005237, -0.122839, 0.100057, -0.373296, -0.107286, 0.022514, -0.42028, -0.016445, -0.064262, -0.135623, -0.215857, 0.464577, -0.533398, 0.097111, 0.107275, 0.094441, 0.123084, 0.118908, 0.117974, 0.124812, 0.127623, 0.116696, 0.109985, 0.067519, 0.250272, 0.053343, 0.081439, 0.069868, 0.093883, 0.114759, 0.09678, 0.102849]"
CCN1C(=O)CN2c3ccc(C)cc3C(C)(C)C12C,"[-0.355433, 0.049853, -0.239315, 0.51416, -0.5555, -0.155758, -0.241892, 0.124352, -0.182314, -0.163811, 0.136995, -0.373, -0.193524, -0.023536, 0.118439, -0.371806, -0.379859, 0.283715, -0.430717, 0.105071, 0.116737, 0.115123, 0.066838, 0.081843, 0.107407, 0.10756, 0.118227, 0.10455, 0.114746, 0.114847, 0.114055, 0.111805, 0.110701, 0.116008, 0.106568, 0.112002, 0.116102, 0.109379, 0.12788, 0.124265, 0.137238]"
CC1Cc2ccccc2N(C(=O)C(O)c2ccccc2)C1,"[-0.36068, 0.070692, -0.196227, 0.026349, -0.153616, -0.114564, -0.101022, -0.172899, 0.13284, -0.151074, 0.432853, -0.524734, 0.086608, -0.534227, 0.036797, -0.137324, -0.08619, -0.106497, -0.090822, -0.140642, -0.062344, 0.107943, 0.111666, 0.108059, 0.060571, 0.093681, 0.0938, 0.107854, 0.101932, 0.105073, 0.127742, 0.080705, 0.370422, 0.110622, 0.106679, 0.106313, 0.105421, 0.107554, 0.068637, 0.072049]"
NC1=NC(Nc2ccc(F)cc2)=NC2(N1)C(=O)Nc1ccccc12,"[-0.689751, 0.651469, -0.692427, 0.568723, -0.39669, 0.226728, -0.158242, -0.221113, 0.278689, -0.175896, -0.224216, -0.176163, -0.565191, 0.293275, -0.496905, 0.4819, -0.505144, -0.414609, 0.203973, -0.208362, -0.076702, -0.135487, -0.087322, -0.09706, 0.35137, 0.347041, 0.30489, 0.116911, 0.140415, 0.140227, 0.12374, 0.319533, 0.329634, 0.122722, 0.103155, 0.103008, 0.113878]"
Cc1cc(C)c(C)c(-c2cnc(CCN)s2)c1C,"[-0.362193, 0.091871, -0.228249, 0.093868, -0.361844, 0.050436, -0.362639, -0.056702, 0.005737, -0.026258, -0.360925, 0.203408, -0.216569, 0.089834, -0.695131, -0.014746, 0.056591, -0.362409, 0.113428, 0.116619, 0.114662, 0.105468, 0.115771, 0.116504, 0.112743, 0.114138, 0.116746, 0.108215, 0.119967, 0.107691, 0.117079, 0.054037, 0.036667, 0.260816, 0.286039, 0.115523, 0.116225, 0.107584]"
Cn1ccc(C2NCCCC2CNC(=O)OC(C)(C)C)c1,"[-0.231943, 0.102228, -0.121857, -0.275491, -0.004731, 0.112307, -0.472449, 0.020152, -0.156937, -0.143847, -0.061359, 0.008249, -0.48162, 0.728305, -0.596011, -0.387305, 0.45555, -0.436456, -0.435411, -0.4242, -0.167956, 0.121217, 0.113921, 0.103836, 0.113501, 0.13149, 0.057438, 0.237435, 0.051297, 0.060016, 0.068607, 0.069187, 0.06699, 0.068759, 0.058932, 0.070854, 0.0645, 0.300921, 0.119196, 0.122512, 0.126608, 0.125378, 0.122895, 0.122538, 0.120959, 0.119902, 0.119768, 0.112124]"
CCCC(c1cccs1)n1cc(-c2cncnc2)nn1,"[-0.323381, -0.064043, -0.185348, 0.076339, -0.037458, -0.170194, -0.117504, -0.190636, 0.081081, 0.112892, -0.146185, 0.090099, -0.025723, 0.099764, -0.37064, 0.245972, -0.368288, 0.117617, -0.260127, -0.123848, 0.104516, 0.099948, 0.100266, 0.064531, 0.065992, 0.086024, 0.09269, 0.094678, 0.131471, 0.127056, 0.154994, 0.155108, 0.098084, 0.083931, 0.100324]"
CC1CCCC(C)N1Cc1c(C(=O)O)oc2ccc(F)cc12,"[-0.398374, 0.161306, -0.177556, -0.115255, -0.178743, 0.167683, -0.387035, -0.245451, -0.04914, 0.010497, -0.002976, 0.613716, -0.54377, -0.529895, -0.169031, 0.194863, -0.162411, -0.20336, 0.276722, -0.162169, -0.23499, -0.023177, 0.109676, 0.100951, 0.117356, 0.028248, 0.075748, 0.080027, 0.066229, 0.065485, 0.068109, 0.074288, 0.018825, 0.119197, 0.112365, 0.108043, 0.071868, 0.092288, 0.423383, 0.145426, 0.143325, 0.13771]"
Cc1cccc(CSc2nnc(C)c(C)c2CN)c1,"[-0.377068, 0.16734, -0.170677, -0.088902, -0.162886, 0.116182, -0.178944, -0.090493, 0.108551, -0.21202, -0.243973, 0.206256, -0.393647, 0.066093, -0.369954, -0.033023, 0.03497, -0.663424, -0.215702, 0.117525, 0.118348, 0.119467, 0.109486, 0.10423, 0.109968, 0.11326, 0.114589, 0.129839, 0.126873, 0.127036, 0.132485, 0.128202, 0.126292, 0.074926, 0.078334, 0.276288, 0.278618, 0.115555]"
O=c1c(Cl)c(NC2CC2)c(=O)n2n1CC=CC2,"[-0.52952, 0.415972, -0.115094, -0.054413, 0.094822, -0.306128, 0.130165, -0.255487, -0.258011, 0.402077, -0.52416, -0.0673, -0.105775, -0.026117, -0.132756, -0.141878, -0.027505, 0.298961, 0.069317, 0.124719, 0.122192, 0.125579, 0.120178, 0.108146, 0.089901, 0.119244, 0.122328, 0.108297, 0.092246]"
O=C1CCC23Cc4ccc(O)cc4C2(CCN(CC2(O)CC2)C3)C1,"[-0.516831, 0.531595, -0.262604, -0.168845, 0.084478, -0.217926, 0.031489, -0.12359, -0.233471, 0.324412, -0.506968, -0.29846, 0.033106, 0.086944, -0.192129, -0.019186, -0.164407, -0.121732, 0.347954, -0.579519, -0.280568, -0.318658, -0.08405, -0.306262, 0.119559, 0.116989, 0.083515, 0.073963, 0.087273, 0.087448, 0.108949, 0.127012, 0.397188, 0.128002, 0.09214, 0.083148, 0.052078, 0.048732, 0.055022, 0.083415, 0.37715, 0.125721, 0.107914, 0.116213, 0.122747, 0.048656, 0.07909, 0.111483, 0.121821]"
O=C(OCC)Nc1nc(N)c2c(c1)NCC(CCc1ccccc1)=N2,"[-0.576182, 0.733677, -0.350689, 0.131569, -0.367212, -0.484334, 0.433337, -0.53051, 0.403785, -0.649993, -0.089214, 0.241581, -0.455347, -0.340731, -0.04005, 0.258645, -0.204747, -0.159939, 0.109003, -0.157417, -0.095637, -0.117316, -0.094764, -0.163792, -0.369332, 0.062921, 0.062759, 0.114403, 0.113932, 0.115039, 0.33622, 0.342853, 0.324452, 0.139712, 0.294375, 0.073241, 0.075252, 0.096917, 0.089859, 0.089262, 0.079683, 0.10956, 0.103121, 0.103272, 0.101924, 0.106851]"
CCc1noc(Cn2c(-c3ccccc3)c(C)sc2=O)n1,"[-0.308358, -0.147776, 0.354139, -0.299936, -0.086034, 0.38401, -0.10764, -0.121316, 0.033634, 0.044378, -0.131255, -0.091332, -0.084934, -0.084508, -0.117888, 0.005799, -0.340075, -0.064639, 0.432387, -0.508729, -0.49282, 0.108343, 0.106125, 0.104251, 0.10605, 0.110585, 0.125563, 0.147986, 0.113618, 0.108117, 0.10525, 0.105191, 0.112455, 0.127523, 0.126808, 0.125028]"
IC[N+](CC(OC(=O)C)C)(C)C,"[-0.009169, -0.131267, 0.251091, -0.143298, 0.248642, -0.350685, 0.699337, -0.526782, -0.5028, -0.426198, -0.265102, -0.271333, 0.151385, 0.151328, 0.129961, 0.130577, 0.076657, 0.17277, 0.157996, 0.170791, 0.144702, 0.127997, 0.140714, 0.147674, 0.133158, 0.149041, 0.149601, 0.143387, 0.149826]"
CC1(O)C=COC2COC(c3ccc(CO)cc3)OC12C,"[-0.418812, 0.344603, -0.575204, -0.362607, 0.09718, -0.219185, 0.074306, 0.013201, -0.320027, 0.318612, 0.005329, -0.108655, -0.156755, 0.071713, 0.085782, -0.540797, -0.136581, -0.130131, -0.33202, 0.207642, -0.426368, 0.129443, 0.121245, 0.12029, 0.378707, 0.130818, 0.097277, 0.071968, 0.063898, 0.090709, 0.021499, 0.110968, 0.106645, 0.050889, 0.052787, 0.37134, 0.106528, 0.108991, 0.135687, 0.116285, 0.122804]"
OC(n1cnc2ccccc12)C(Cl)(Cl)Cl,"[-0.526917, 0.246015, -0.148619, 0.151135, -0.437422, 0.151386, -0.153203, -0.117107, -0.097375, -0.18274, 0.088267, 0.235623, -0.108736, -0.076929, -0.098439, 0.412618, 0.086437, 0.122636, 0.123397, 0.105888, 0.107533, 0.116552]"
COC1=C(C)C2CC(O)(C3=CCCCO3)C1CC2(C)C,"[-0.126712, -0.213073, 0.153172, -0.050167, -0.341242, -0.04223, -0.234454, 0.2766, -0.575721, 0.139703, -0.274998, -0.089077, -0.171787, 0.075409, -0.252267, -0.140879, -0.195948, 0.204128, -0.384363, -0.383566, 0.09605, 0.094411, 0.098657, 0.101475, 0.108923, 0.096711, 0.066739, 0.104918, 0.082582, 0.371087, 0.116773, 0.077419, 0.069547, 0.084845, 0.085052, 0.067873, 0.057708, 0.085473, 0.08345, 0.075923, 0.103855, 0.098888, 0.100557, 0.102048, 0.104966, 0.091547]"
C=CC[C@]12CCN(C)[C@H](Cc3ccc(O)cc31)[C@H]2O,"[-0.359967, -0.006318, -0.184093, 0.053047, -0.203925, -0.023169, -0.203949, -0.233446, 0.043766, -0.217538, 0.025679, -0.128468, -0.244905, 0.318746, -0.520215, -0.29948, 0.035397, 0.162605, -0.576687, 0.127948, 0.13759, 0.09355, 0.0938, 0.085615, 0.087923, 0.094782, 0.076315, 0.048218, 0.105829, 0.102111, 0.083241, 0.057474, 0.090017, 0.094958, 0.109727, 0.129996, 0.407575, 0.113215, 0.061934, 0.361099]"
CC(C)NC(=O)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1,"[-0.392188, 0.269325, -0.396926, -0.507397, 0.675971, -0.593559, -0.465879, 0.264052, -0.190887, -0.069902, -0.159733, -0.032442, 0.53788, -0.521654, -0.419961, 0.2726, -0.208761, -0.050803, -0.193699, 0.176421, -0.145357, -0.274251, -0.224744, 0.117736, 0.11013, 0.111309, 0.056219, 0.115382, 0.108585, 0.11391, 0.305581, 0.306455, 0.132793, 0.110846, 0.110068, 0.310735, 0.131478, 0.112921, 0.127997, 0.141175, 0.128575]"
CC1=N[C@H](c2cccc(C#N)c2)C(=N)N1C(C)(C)C,"[-0.423587, 0.42747, -0.49402, 0.029889, 0.084375, -0.112049, -0.081981, -0.116764, 0.047512, 0.282503, -0.454093, -0.149334, 0.40179, -0.67638, -0.304801, 0.374114, -0.416641, -0.420972, -0.409402, 0.14771, 0.141122, 0.147911, 0.10739, 0.114767, 0.112757, 0.119576, 0.118956, 0.311332, 0.112714, 0.120328, 0.122546, 0.130438, 0.120378, 0.115191, 0.1267, 0.121436, 0.121119]"
N[C@@H]1C(=O)N(C2CCCCC2)[C@@H]1/C=C/c1ccccc1,"[-0.672807, 0.048672, 0.454294, -0.534563, -0.242843, 0.162149, -0.179301, -0.116011, -0.130766, -0.110098, -0.1886, 0.071537, -0.133296, -0.138402, 0.102651, -0.141977, -0.094975, -0.108446, -0.093928, -0.146647, 0.286422, 0.29757, 0.055029, 0.051146, 0.080424, 0.071669, 0.065459, 0.064452, 0.066713, 0.067256, 0.067825, 0.064748, 0.077942, 0.079222, 0.061429, 0.100679, 0.108208, 0.105803, 0.105151, 0.104389, 0.103708, 0.108112]"
N#CC(CC(=O)O)=C(c1ccccc1)c1ccccc1,"[-0.478487, 0.294101, 0.00536, -0.314451, 0.711693, -0.572972, -0.556416, 0.043703, 0.048918, -0.141885, -0.088253, -0.103495, -0.091514, -0.139738, 0.052194, -0.137135, -0.087399, -0.103185, -0.09048, -0.135685, 0.156207, 0.151473, 0.436219, 0.118607, 0.111757, 0.111035, 0.114303, 0.116038, 0.115233, 0.111738, 0.112413, 0.114237, 0.115865]"
O=C1Nc2ccccc2SC1C(C(=O)O)c1ccccc1,"[-0.513151, 0.546835, -0.402303, 0.195654, -0.19561, -0.085655, -0.116293, -0.119114, -0.033715, -0.067231, -0.125603, -0.153258, 0.673506, -0.569408, -0.521676, 0.077205, -0.126256, -0.095781, -0.103542, -0.095621, -0.14862, 0.32382, 0.127425, 0.1083, 0.111013, 0.117792, 0.123005, 0.125273, 0.421286, 0.108354, 0.10423, 0.102325, 0.103834, 0.102978]"
COCc1csc(NS(=O)(=O)c2cc(C)c(C)s2)n1,"[-0.137033, -0.238228, 0.013085, 0.202466, -0.304723, 0.019987, 0.352421, -0.535457, 1.191092, -0.548319, -0.545498, -0.241543, -0.133865, 0.087462, -0.352758, 0.05591, -0.35584, 0.09624, -0.475603, 0.08037, 0.100656, 0.080806, 0.070932, 0.071768, 0.170548, 0.350872, 0.147005, 0.121179, 0.12006, 0.12765, 0.136007, 0.134939, 0.13741]"
CN1CC2(CCNCC2)CC1C(=O)N1CCc2c(c(CO)nn2C)C1,"[-0.231065, -0.154928, -0.093184, 0.148533, -0.213578, 0.012664, -0.447641, 0.024281, -0.215275, -0.225969, 0.01067, 0.467792, -0.523534, -0.201975, -0.011059, -0.200096, 0.069374, -0.139901, 0.078265, 0.087341, -0.546924, -0.411193, 0.176241, -0.241863, -0.018761, 0.083102, 0.094238, 0.099925, 0.063117, 0.078772, 0.073116, 0.076428, 0.053133, 0.059582, 0.228795, 0.05928, 0.057617, 0.077602, 0.075449, 0.094527, 0.08069, 0.073578, 0.079657, 0.074766, 0.084131, 0.098887, 0.077381, 0.055745, 0.367932, 0.135837, 0.116004, 0.111863, 0.074219, 0.096415]"
Cc1onc(-c2ccccc2)c1C(=O)NCC1=CCCN(C)C1,"[-0.407748, 0.292178, -0.078296, -0.26934, 0.161622, 0.047679, -0.122718, -0.095799, -0.094213, -0.093192, -0.122803, -0.28417, 0.572989, -0.532894, -0.428662, -0.011291, 0.008606, -0.149535, -0.133503, -0.024611, -0.148665, -0.233484, -0.065528, 0.147561, 0.12461, 0.147719, 0.109509, 0.107574, 0.1049, 0.108324, 0.115091, 0.294673, 0.081144, 0.090725, 0.106002, 0.083896, 0.082371, 0.068118, 0.040462, 0.098063, 0.098676, 0.07592, 0.055504, 0.072535]"
CN1C(C(=O)Nc2cnccn2)C(=O)c2ccsc2S1(=O)=O,"[-0.21896, -0.272139, -0.117222, 0.557756, -0.464198, -0.461901, 0.354585, -0.044774, -0.269132, 0.014318, 0.061594, -0.336649, 0.424242, -0.427423, -0.030585, -0.097894, -0.163199, 0.236568, -0.213799, 1.131762, -0.557052, -0.532424, 0.100824, 0.134481, 0.125767, 0.119506, 0.313603, 0.114588, 0.098672, 0.1013, 0.145034, 0.172753]"
CN1C=N[C@@H](c2ccc(Br)cc2)C1=N,"[-0.218577, -0.098229, 0.180739, -0.449632, 0.031149, 0.074154, -0.115446, -0.142831, 0.11136, -0.153595, -0.135442, -0.119223, 0.377709, -0.693818, 0.124721, 0.106439, 0.113018, 0.118062, 0.110618, 0.110989, 0.124796, 0.124611, 0.112118, 0.306309]"
[O-][N+](=O)c1cc2c(cc1)CCCCC2=C(C#N)C#N,"[-0.389031, 0.584697, -0.384885, 0.051856, -0.139319, -0.00497, 0.118727, -0.133192, -0.091201, -0.177873, -0.11909, -0.124286, -0.190093, 0.15151, -0.075367, 0.280777, -0.403369, 0.291505, -0.407055, 0.135325, 0.129011, 0.135338, 0.101417, 0.092913, 0.081096, 0.079294, 0.09042, 0.074713, 0.111691, 0.129441]"
Fc1c(C(=O)N)cc(Cc2n[nH]c(=O)c3c2NCCC3)cc1,"[-0.15851, 0.269997, -0.166174, 0.627503, -0.580506, -0.699769, -0.130859, 0.097192, -0.218285, 0.110539, -0.203428, -0.223916, 0.466449, -0.609257, -0.170961, 0.143947, -0.342656, 0.026549, -0.158052, -0.120288, -0.111684, -0.219038, 0.360693, 0.34093, 0.12268, 0.098975, 0.102765, 0.316184, 0.284891, 0.076853, 0.061344, 0.082192, 0.089513, 0.084007, 0.092769, 0.114669, 0.14274]"
CC(=O)OC1(c2ccccc2)CCN(C)CC1(C)C,"[-0.496405, 0.683814, -0.543812, -0.331516, 0.224161, 0.031522, -0.123869, -0.095071, -0.108451, -0.093159, -0.129616, -0.240195, -0.017962, -0.177778, -0.230613, -0.08142, 0.138505, -0.376745, -0.375816, 0.157464, 0.158647, 0.149781, 0.100092, 0.103202, 0.102313, 0.101069, 0.100438, 0.103609, 0.107175, 0.043421, 0.064852, 0.074664, 0.095717, 0.09739, 0.080559, 0.057669, 0.098885, 0.11017, 0.112103, 0.10961, 0.108549, 0.107049]"
CCc1cc(Cl)nc(-c2c(C)nn(C)c2C)n1,"[-0.314712, -0.152695, 0.33162, -0.335015, 0.344079, -0.126536, -0.427877, 0.428128, -0.260779, 0.245716, -0.382808, -0.412011, 0.157739, -0.244061, 0.18292, -0.389619, -0.44136, 0.10685, 0.107449, 0.103859, 0.094193, 0.092629, 0.151063, 0.125795, 0.125774, 0.126152, 0.11842, 0.135177, 0.117022, 0.126299, 0.132918, 0.133671]"
O=C(NN=Cc1nnn(-c2ccccc2)c1)c1ccncc1,"[-0.506197, 0.515432, -0.285852, -0.135857, 0.009772, 0.091336, -0.256629, -0.119211, 0.122861, 0.146084, -0.16079, -0.0732, -0.105776, -0.07397, -0.176157, -0.117577, 0.002395, -0.158255, 0.103826, -0.341183, 0.102939, -0.17169, 0.29643, 0.111448, 0.119782, 0.114535, 0.110671, 0.113133, 0.12806, 0.155593, 0.130617, 0.088548, 0.090093, 0.128788]"
Cc1ccc(N=C(N)Nc2nc(C)c(C)c(=O)[nH]2)c(C)c1,"[-0.366814, 0.140145, -0.170764, -0.189799, 0.180324, -0.563161, 0.599284, -0.675292, -0.473537, 0.559724, -0.535265, 0.314787, -0.39079, -0.159564, -0.324548, 0.53007, -0.581977, -0.44592, 0.076132, -0.35778, -0.226569, 0.112739, 0.110127, 0.1132, 0.106292, 0.113724, 0.337702, 0.318982, 0.329684, 0.132573, 0.132734, 0.131093, 0.120724, 0.110869, 0.111239, 0.338014, 0.115615, 0.114933, 0.105868, 0.105203]"
CC(C)C[C@@]1(NC(=O)[C@@H]2CCCN2)CCN(CC(N)=O)C1=O,"[-0.370408, 0.136782, -0.357798, -0.249054, 0.179161, -0.439394, 0.523864, -0.620037, 0.063556, -0.160215, -0.14194, 0.017342, -0.401587, -0.223314, -0.021124, -0.130526, -0.153051, 0.620873, -0.690175, -0.599231, 0.421581, -0.531618, 0.098952, 0.105994, 0.098623, 0.035974, 0.101081, 0.099262, 0.105411, 0.082567, 0.092048, 0.295773, 0.061637, 0.079827, 0.094935, 0.078215, 0.078514, 0.036013, 0.053537, 0.249985, 0.099688, 0.101253, 0.082646, 0.076063, 0.120579, 0.113482, 0.358842, 0.32541]"
CCS(=O)(=O)N1CCC(NS(C)(=O)=O)C1Cc1ccccc1,"[-0.304073, -0.256251, 1.159599, -0.582719, -0.588401, -0.350106, 0.003383, -0.206187, 0.145974, -0.590093, 1.278823, -0.526775, -0.58893, -0.612987, 0.094648, -0.225047, 0.109528, -0.154298, -0.091122, -0.110365, -0.08322, -0.152848, 0.113509, 0.112466, 0.121912, 0.112013, 0.142648, 0.087454, 0.061044, 0.088791, 0.101876, 0.045912, 0.314914, 0.185472, 0.183934, 0.179779, 0.068569, 0.093432, 0.09611, 0.107361, 0.101832, 0.102308, 0.099605, 0.110526]"
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)CC3,"[-0.321975, -0.106788, 0.021626, -0.184056, -0.128778, -0.150361, -0.028737, -0.088129, 0.092955, -0.325432, 0.100077, 0.122035, -0.137495, -0.323396, -0.341913, 0.715593, -0.563028, -0.562506, -0.179533, -0.125887, 0.105074, 0.100128, 0.097461, 0.072479, 0.082508, 0.102089, 0.09744, 0.104983, 0.29351, 0.081074, 0.07753, 0.099658, 0.108843, 0.097462, 0.118827, 0.141177, 0.418792, 0.084791, 0.083648, 0.074669, 0.073583]"
CC12CCC3=C4CCC(O)C=C4CCC3C1CCC2=O,"[-0.363557, 0.036877, -0.16166, -0.159777, 0.016346, -0.028143, -0.147131, -0.176853, 0.266597, -0.591907, -0.2742, 0.076133, -0.164773, -0.150056, -0.032898, -0.046113, -0.156109, -0.269983, 0.473751, -0.490455, 0.120505, 0.114354, 0.116724, 0.078441, 0.079323, 0.081184, 0.085192, 0.082297, 0.076509, 0.08346, 0.08371, 0.021244, 0.377749, 0.10558, 0.080444, 0.082371, 0.074652, 0.076674, 0.063326, 0.061448, 0.082112, 0.07778, 0.117629, 0.121204]"
Cn1c(=O)c(C(=O)C[C@H](N)C=Cc2ccccc2)c(O)c2ccccc12,"[-0.222476, -0.085644, 0.472925, -0.543134, -0.32969, 0.533776, -0.457143, -0.314155, 0.229044, -0.719733, -0.135805, -0.166059, 0.106727, -0.143809, -0.094965, -0.112162, -0.097294, -0.14907, 0.312193, -0.440922, -0.116479, -0.106516, -0.11613, -0.058428, -0.194604, 0.176491, 0.113795, 0.113088, 0.133502, 0.130673, 0.111948, 0.031883, 0.287505, 0.274825, 0.103054, 0.108515, 0.105769, 0.100048, 0.101127, 0.101837, 0.104433, 0.402259, 0.100914, 0.114065, 0.114076, 0.119744]"
O=C1O[C@]23C(=C(CO)CC[C@H](C1=C)C2)C(=O)C=C3C,"[-0.526601, 0.570699, -0.316608, 0.243953, -0.228405, 0.118896, 0.060483, -0.536758, -0.168206, -0.148365, 0.008263, -0.038911, -0.274384, -0.250525, 0.448171, -0.483443, -0.300696, 0.150807, -0.374957, 0.074229, 0.088098, 0.371233, 0.097588, 0.095752, 0.082051, 0.088624, 0.076886, 0.149137, 0.146743, 0.115586, 0.097701, 0.155663, 0.13557, 0.137552, 0.134173]"
CCC(C)n1c(=O)oc2cc(S(=O)(=O)N(C)C)ccc12,"[-0.321025, -0.139965, 0.202975, -0.39782, -0.228565, 0.656101, -0.535231, -0.264829, 0.185801, -0.175406, -0.118203, 1.105994, -0.570402, -0.567637, -0.244815, -0.209669, -0.205987, -0.082233, -0.163918, 0.107813, 0.101442, 0.100177, 0.1084, 0.088628, 0.080487, 0.062798, 0.124699, 0.125691, 0.120247, 0.157546, 0.114684, 0.111032, 0.093541, 0.103839, 0.095613, 0.117187, 0.127463, 0.133546]"
Cc1nc(C2CCCN2CCOc2ccc(F)cc2)ncc1C(N)=O,"[-0.414305, 0.353158, -0.422953, 0.370787, 0.029046, -0.158525, -0.141243, -0.028458, -0.209287, -0.062486, 0.040314, -0.254257, 0.244193, -0.206636, -0.210061, 0.265913, -0.175538, -0.208434, -0.185124, -0.412259, 0.132282, -0.209358, 0.625931, -0.694917, -0.584213, 0.137155, 0.138792, 0.141218, 0.070144, 0.082214, 0.078639, 0.070283, 0.079205, 0.073627, 0.05127, 0.080526, 0.0609, 0.055333, 0.068049, 0.122061, 0.140743, 0.136356, 0.132855, 0.096577, 0.337812, 0.362674]"
CCC1=NC(c2cccc(NC(=O)c3ccccn3)c2)=NC(=O)C1,"[-0.315763, -0.17593, 0.4186, -0.478383, 0.450186, 0.000412, -0.113331, -0.083258, -0.162202, 0.246221, -0.389576, 0.500505, -0.546708, 0.103723, -0.135348, -0.03325, -0.132978, 0.101152, -0.352682, -0.192521, -0.559468, 0.642625, -0.567209, -0.389492, 0.107735, 0.110424, 0.118499, 0.100319, 0.10985, 0.104079, 0.121099, 0.133723, 0.299755, 0.129415, 0.126135, 0.132307, 0.094746, 0.126044, 0.179728, 0.170819]"
CCN(C)CCC1Oc2ncnc(N)c2NC1=O,"[-0.357556, 0.020663, -0.189885, -0.219644, -0.030342, -0.21329, 0.093567, -0.230325, 0.356874, -0.486369, 0.272002, -0.501501, 0.407357, -0.644783, -0.089136, -0.368374, 0.501616, -0.533877, 0.103685, 0.101682, 0.108134, 0.065647, 0.049233, 0.09864, 0.098767, 0.074114, 0.066517, 0.061343, 0.093798, 0.100059, 0.086142, 0.085519, 0.331045, 0.357932, 0.330745]"
N#Cc1cc(NS(=O)(=O)c2cccs2)ncc1Br,"[-0.40385, 0.276292, 0.07345, -0.244569, 0.426141, -0.56001, 1.202874, -0.53724, -0.542939, -0.238291, -0.073393, -0.109973, -0.151588, 0.170102, -0.349779, 0.082615, -0.003591, -0.076489, 0.156824, 0.336172, 0.147193, 0.139613, 0.165747, 0.114689]"
Cc1cc(C)c(C(=O)O)c(Sc2ncccc2F)n1,"[-0.408947, 0.351587, -0.272809, 0.214867, -0.384303, -0.207393, 0.678249, -0.546044, -0.539582, 0.198058, -0.078016, 0.093508, -0.320325, 0.079298, -0.115729, -0.16041, 0.226194, -0.129894, -0.396175, 0.130975, 0.132268, 0.131833, 0.131223, 0.130432, 0.131823, 0.134772, 0.426932, 0.09491, 0.125266, 0.147433]"
CCN(c1nc2ccc(C(=O)O)cc2s1)S(C)(=O)=O,"[-0.357038, 0.041465, -0.297381, 0.304172, -0.450275, 0.209014, -0.160572, -0.092636, -0.096462, 0.647443, -0.526665, -0.545533, -0.14328, -0.016883, -0.018474, 1.249653, -0.529681, -0.555609, -0.5711, 0.118244, 0.123775, 0.105806, 0.099145, 0.085856, 0.134656, 0.121898, 0.405843, 0.126925, 0.186062, 0.197645, 0.203988]"
P(=O)(OC)(OC)C(NC(=O)OC(C)(C)C)C(=O)OC,"[1.193069, -0.727995, -0.385907, -0.088912, -0.392945, -0.088405, -0.230511, -0.453169, 0.730832, -0.582467, -0.369137, 0.455891, -0.438046, -0.426986, -0.437749, 0.596331, -0.514727, -0.24403, -0.122783, 0.107587, 0.094755, 0.106626, 0.107369, 0.098529, 0.107377, 0.150041, 0.317949, 0.126847, 0.122441, 0.124756, 0.12099, 0.123486, 0.123193, 0.12272, 0.126861, 0.124012, 0.104894, 0.111598, 0.105613]"
Nc1nc2oc3ccccc3c(=O)c2cc1-c1nnn[nH]1,"[-0.632529, 0.459361, -0.505072, 0.422541, -0.206424, 0.251487, -0.206317, -0.050784, -0.118413, -0.066466, -0.142575, 0.413403, -0.49593, -0.219857, -0.002277, -0.180461, 0.297866, -0.309622, -0.078635, -0.10119, -0.196205, 0.340009, 0.36054, 0.14341, 0.113404, 0.113616, 0.118381, 0.134008, 0.34473]"
CCc1ccsc1C(=O)Nc1nnc(-c2ccco2)s1,"[-0.318446, -0.113832, 0.119903, -0.163174, -0.162809, 0.087236, -0.226929, 0.570951, -0.47989, -0.415088, 0.307136, -0.250422, -0.201749, 0.08465, 0.147981, -0.207243, -0.196218, 0.053188, -0.13192, -0.024681, 0.099818, 0.102621, 0.108389, 0.090033, 0.095457, 0.127587, 0.15629, 0.318912, 0.152916, 0.147264, 0.122069]"
COc1ccccc1SCc1cc(C(=O)O)oc1C,"[-0.133616, -0.207035, 0.221995, -0.234523, -0.061065, -0.131694, -0.100208, -0.050844, -0.121883, -0.152074, -0.035355, -0.193427, 0.013106, 0.598133, -0.528735, -0.531098, -0.193262, 0.264073, -0.407962, 0.094988, 0.103493, 0.113823, 0.121872, 0.107475, 0.109349, 0.111894, 0.107346, 0.131763, 0.159563, 0.407033, 0.145379, 0.138773, 0.132725]"
CC(C)c1nccc(OC2CC2)c1Br,"[-0.358563, 0.075278, -0.361291, 0.204129, -0.403786, 0.122132, -0.282543, 0.269066, -0.236024, 0.165838, -0.259251, -0.269503, -0.100111, -0.068542, 0.108557, 0.109741, 0.094809, 0.062652, 0.10931, 0.109634, 0.096077, 0.088955, 0.134777, 0.07472, 0.135556, 0.120634, 0.125181, 0.13257]"
C=Cc1ccc(N2CCN(C(C)=O)C[C@H](O)C2)nc1,"[-0.33582, -0.076049, 0.010146, -0.063639, -0.242463, 0.326314, -0.164884, -0.052875, -0.06392, -0.176353, 0.564726, -0.470122, -0.579701, -0.077557, 0.203764, -0.56027, -0.111686, -0.39233, 0.063158, 0.132355, 0.131989, 0.099583, 0.112575, 0.122866, 0.08374, 0.082832, 0.082618, 0.078555, 0.150549, 0.143137, 0.127451, 0.090726, 0.088777, 0.041286, 0.380758, 0.082581, 0.080644, 0.08654]"
FCc1nc2c(cc([N+]([O-])=O)cc2)c(=O)n1-c1c(C)cccc1,"[-0.166428, 0.02326, 0.340197, -0.462678, 0.258536, -0.122219, -0.088203, 0.047281, 0.580803, -0.391266, -0.387329, -0.088213, -0.137332, 0.506896, -0.500521, -0.203656, 0.102618, 0.099229, -0.375658, -0.151376, -0.084867, -0.09345, -0.140227, 0.098233, 0.084978, 0.140607, 0.136839, 0.13595, 0.131529, 0.130588, 0.117356, 0.112161, 0.109268, 0.112364, 0.124728]"
Cc1c(C(=O)CSc2ccc(F)cc2F)sc2ncnn12,"[-0.383871, 0.254578, -0.24218, 0.470307, -0.439989, -0.272316, -0.062555, -0.106927, -0.061155, -0.240323, 0.337388, -0.15477, -0.349878, 0.293295, -0.130837, 0.083145, 0.212258, -0.442439, 0.174331, -0.314623, 0.07211, 0.153398, 0.142244, 0.138894, 0.150328, 0.138166, 0.119533, 0.150983, 0.180989, 0.129915]"
O=C(c1ccccc1S(=O)(=O)O)n1nnc2ccccc12,"[-0.451231, 0.507362, -0.02846, -0.099398, -0.049208, -0.07273, -0.063927, -0.123042, 1.265332, -0.572793, -0.584343, -0.601406, -0.047176, -0.067522, -0.219768, 0.1026, -0.126451, -0.097711, -0.073451, -0.15537, 0.101727, 0.128312, 0.121609, 0.123675, 0.127536, 0.463293, 0.132508, 0.113597, 0.115422, 0.131016]"
Cc1ccc(-c2cc(C(C)(C)N)c(O)nn2)c(C)c1,"[-0.373947, 0.166222, -0.176896, -0.122459, -0.045913, 0.169808, -0.153744, -0.045679, 0.375931, -0.434765, -0.409805, -0.740418, 0.387772, -0.473414, -0.317094, -0.200293, 0.133977, -0.372777, -0.230256, 0.116214, 0.118231, 0.116517, 0.109619, 0.110865, 0.128953, 0.115098, 0.118167, 0.119939, 0.115507, 0.125979, 0.11749, 0.293187, 0.280557, 0.409473, 0.113498, 0.123527, 0.120051, 0.110879]"
COCCNC(=O)C(C)(C)Oc1ccc(C2CC2(Cl)Cl)cc1,"[-0.138014, -0.253471, 0.018812, -0.025585, -0.417526, 0.48369, -0.554885, 0.289634, -0.43151, -0.429588, -0.278884, 0.278798, -0.211616, -0.123094, 0.057004, -0.105333, -0.304119, 0.239207, -0.136798, -0.158967, -0.114383, -0.23488, 0.078574, 0.08537, 0.10519, 0.07441, 0.055635, 0.081986, 0.072353, 0.313838, 0.113805, 0.133196, 0.139958, 0.131925, 0.132, 0.142736, 0.132879, 0.111369, 0.118876, 0.151709, 0.147541, 0.109585, 0.118573]"
s1c2c(nc1S[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)cccc2,"[0.007477, -0.016221, 0.189898, -0.392139, 0.160991, -0.095348, 0.10572, -0.304621, 0.114431, 0.054949, -0.531573, 0.145544, -0.560722, 0.143591, -0.549806, -0.15785, -0.099048, -0.104411, -0.129824, 0.0804, 0.06977, 0.063066, 0.076717, 0.356317, 0.068197, 0.383937, 0.067613, 0.387662, 0.127439, 0.107991, 0.109091, 0.12076]"
CON=C(CCN1CCN(c2ccccn2)CC1)c1cccnc1,"[-0.152907, -0.119596, -0.241444, 0.18215, -0.219996, -0.02387, -0.218075, -0.041542, -0.039708, -0.18123, 0.331769, -0.254465, -0.026346, -0.209249, 0.104324, -0.42316, -0.040793, -0.054227, -0.007528, -0.07495, -0.142637, 0.093073, -0.341935, 0.063409, 0.110952, 0.096859, 0.096158, 0.098117, 0.098716, 0.069955, 0.044855, 0.062367, 0.070804, 0.065292, 0.083809, 0.119998, 0.108859, 0.113214, 0.079437, 0.080686, 0.060984, 0.086427, 0.069091, 0.122171, 0.11828, 0.085716, 0.096186]"
[S+](O)(C(CO)CO)Cn1c2nc(N)[nH]c(=O)c2nc1,"[0.586043, -0.526539, -0.173191, 0.099508, -0.515172, 0.098969, -0.53081, -0.157306, -0.05065, 0.25505, -0.460474, 0.647716, -0.655506, -0.47901, 0.546011, -0.475585, -0.090709, -0.322996, 0.108719, 0.339246, 0.138089, 0.070919, 0.043496, 0.396221, 0.065016, 0.08179, 0.366181, 0.158251, 0.163442, 0.378544, 0.377346, 0.369153, 0.148238]"
O=C(C(O)(Cc1ccccc1)Cc1ccccc1)C,"[-0.467447, 0.464169, 0.239687, -0.553265, -0.26338, 0.110052, -0.14424, -0.092838, -0.112649, -0.092711, -0.150269, -0.246355, 0.120362, -0.144095, -0.097968, -0.112928, -0.095897, -0.156164, -0.464251, 0.369303, 0.10508, 0.105593, 0.096303, 0.102723, 0.101233, 0.103426, 0.107119, 0.090735, 0.110589, 0.114403, 0.099721, 0.101329, 0.100701, 0.10341, 0.142072, 0.145962, 0.160485]"
CC(NC(=O)CC(C)C1CC1)c1ccc(-n2cc(C(N)=O)nn2)cc1,"[-0.394246, 0.177105, -0.45953, 0.585602, -0.590311, -0.300998, 0.082118, -0.362809, -0.034287, -0.249632, -0.243698, 0.042586, -0.117776, -0.149209, 0.14454, 0.124377, -0.081584, -0.020215, 0.590126, -0.687046, -0.591799, -0.224669, -0.119502, -0.169126, -0.108833, 0.119074, 0.118276, 0.117359, 0.056771, 0.294813, 0.113693, 0.106848, 0.061001, 0.099041, 0.105602, 0.107425, 0.074848, 0.111634, 0.104866, 0.105789, 0.11169, 0.119272, 0.121675, 0.157017, 0.344797, 0.363482, 0.130834, 0.113011]"
[O-][N+](=O)C1=C[C@H]2[C@@](C)(c3c(c(OC)ccc3)CC2)CC1,"[-0.419139, 0.578291, -0.397143, 0.040312, -0.09358, -0.01435, 0.12472, -0.380183, 0.023276, -0.056461, 0.207462, -0.204351, -0.13249, -0.253235, -0.080125, -0.187929, -0.142872, -0.150497, -0.170544, -0.169255, 0.124454, 0.085262, 0.11382, 0.119635, 0.107091, 0.107964, 0.096407, 0.096094, 0.117107, 0.104369, 0.100787, 0.0819, 0.0851, 0.083437, 0.081829, 0.088516, 0.081928, 0.097585, 0.104812]"
CCOc1cc(C)c(C(C)(N)C(=O)OC)cc1C,"[-0.364613, 0.124938, -0.290218, 0.18512, -0.276776, 0.14726, -0.371823, -0.032992, 0.20466, -0.396003, -0.692849, 0.518873, -0.527403, -0.239711, -0.125792, -0.192165, 0.057545, -0.358609, 0.111132, 0.114869, 0.114279, 0.047471, 0.046737, 0.130021, 0.107135, 0.116195, 0.114446, 0.1241, 0.121889, 0.126765, 0.289458, 0.296148, 0.111731, 0.103165, 0.105405, 0.099343, 0.113643, 0.117151, 0.119476]"
NC(=O)c1c(Cl)cc(Br)cc1Cl,"[-0.692151, 0.607834, -0.55302, -0.17112, 0.164571, -0.081044, -0.209438, 0.153744, -0.096804, -0.21196, 0.16691, -0.081184, 0.34834, 0.356752, 0.148925, 0.149647]"
Cc1oc(C)c(C(=O)O)c1COc1ccccc1C(=O)O,"[-0.4134, 0.227558, -0.202006, 0.33053, -0.422094, -0.287127, 0.679749, -0.599579, -0.534479, -0.09983, 0.060368, -0.237468, 0.267491, -0.236617, -0.045259, -0.141671, -0.082798, -0.187164, 0.681412, -0.595168, -0.529031, 0.133661, 0.138619, 0.139057, 0.149784, 0.147402, 0.145565, 0.430849, 0.07783, 0.093589, 0.127243, 0.117752, 0.115328, 0.11957, 0.430335]"
CN(C)S(=O)(=O)n1c2ccccc2c2nc3ccccc3nc12,"[-0.214302, -0.224678, -0.213958, 1.206795, -0.535312, -0.526442, -0.306281, 0.175603, -0.185407, -0.062346, -0.120738, -0.082973, -0.054399, 0.12533, -0.328247, 0.14767, -0.159542, -0.092205, -0.079092, -0.163969, 0.174189, -0.371927, 0.283821, 0.126174, 0.104018, 0.11465, 0.119915, 0.119318, 0.102544, 0.119381, 0.110271, 0.108123, 0.117534, 0.122974, 0.110394, 0.106915, 0.1262]"
O=c1cc(Cl)[nH]c(=O)n1Cc1ccc(F)cc1,"[-0.52865, 0.554206, -0.431416, 0.350235, -0.069536, -0.428832, 0.64447, -0.569623, -0.231334, -0.049356, 0.052231, -0.111066, -0.231862, 0.299835, -0.169604, -0.231219, -0.103449, 0.182604, 0.352734, 0.10119, 0.10259, 0.117777, 0.141771, 0.141539, 0.114765]"
Cc1cc(O)c(CCN2CCNCC2)c(C)c1Cl,"[-0.367246, 0.125041, -0.321821, 0.271089, -0.485277, -0.06394, -0.171689, -0.032175, -0.215584, -0.060515, -0.012385, -0.442518, -0.012682, -0.051494, 0.071171, -0.36253, -0.008928, -0.127951, 0.12351, 0.118126, 0.117849, 0.129629, 0.394922, 0.08799, 0.083027, 0.068762, 0.046383, 0.072667, 0.062633, 0.067265, 0.039345, 0.250032, 0.068611, 0.038113, 0.063759, 0.074688, 0.123489, 0.117938, 0.120697]"
CCCc1nc(C2CCCO2)sc1C(=O)N1CCNCC1,"[-0.326462, -0.064946, -0.187594, 0.211838, -0.395516, 0.134613, 0.161091, -0.176451, -0.154483, 0.074405, -0.317814, 0.057177, -0.213518, 0.496378, -0.546574, -0.168619, -0.061027, -0.015767, -0.428189, -0.003384, -0.055718, 0.099025, 0.099681, 0.099693, 0.071985, 0.070658, 0.099571, 0.085532, 0.070737, 0.093293, 0.089366, 0.081164, 0.08755, 0.040318, 0.05911, 0.083247, 0.071611, 0.064475, 0.068704, 0.242087, 0.063352, 0.078969, 0.092138, 0.068294]"
COc1cc2c(cc1CN1CCN(c3ncc[nH]c3=O)CC1)CCC2,"[-0.131041, -0.206511, 0.200847, -0.302478, 0.078747, 0.027642, -0.172175, -0.038919, -0.056407, -0.21443, -0.046741, -0.046158, -0.119093, 0.199833, -0.384779, -0.039458, -0.047821, -0.302292, 0.449149, -0.562508, -0.048469, -0.053533, -0.153114, -0.113965, -0.15927, 0.094296, 0.094441, 0.106682, 0.117614, 0.106214, 0.053092, 0.078751, 0.083566, 0.062953, 0.084306, 0.073355, 0.100449, 0.114895, 0.333331, 0.094536, 0.075655, 0.052765, 0.076482, 0.074132, 0.074667, 0.066688, 0.067166, 0.078469, 0.078441]"
S(c1c(OC)cc(-c2ccccc2)nc1C=NO)C,"[-0.070558, -0.137017, 0.28758, -0.192704, -0.133632, -0.325087, 0.259982, 0.026689, -0.128827, -0.098368, -0.096966, -0.095065, -0.117391, -0.419361, 0.212903, -0.005609, -0.116792, -0.395831, -0.341883, 0.103711, 0.115927, 0.106267, 0.129884, 0.106433, 0.105966, 0.104745, 0.107472, 0.108967, 0.117191, 0.382845, 0.131713, 0.119207, 0.147608]"
O1[C@H](n2c3nc(N)nc([N+](C)(C)C)c3nc2)[C@H](O)[C@H](O)[C@@H]1CO,"[-0.331425, 0.232297, -0.124392, 0.314373, -0.512313, 0.611766, -0.669868, -0.497042, 0.264885, 0.218975, -0.261074, -0.261245, -0.2614, -0.050589, -0.396894, 0.175674, 0.140128, -0.525923, 0.124546, -0.550982, 0.095086, 0.047461, -0.532293, 0.073286, 0.360391, 0.369485, 0.149459, 0.152028, 0.145584, 0.15045, 0.152443, 0.146587, 0.145899, 0.146827, 0.147364, 0.113807, 0.065196, 0.385518, 0.056646, 0.387263, 0.061366, 0.075962, 0.067159, 0.397527]"
CC(C)N1CCC(COc2ncc(C(=O)c3ccccc3)n2C)CC1,"[-0.383714, 0.205072, -0.39931, -0.268327, -0.021989, -0.183281, 0.000611, 0.040692, -0.275919, 0.446715, -0.493782, 0.013837, -0.079773, 0.385994, -0.483418, -0.015713, -0.117554, -0.091737, -0.092594, -0.092886, -0.11501, -0.040586, -0.209116, -0.183561, -0.011672, 0.10704, 0.107002, 0.109969, 0.032895, 0.105916, 0.10619, 0.11388, 0.068264, 0.049864, 0.077621, 0.081929, 0.057522, 0.08156, 0.077411, 0.127566, 0.108381, 0.107802, 0.105364, 0.107121, 0.115044, 0.109865, 0.11726, 0.120326, 0.08058, 0.083462, 0.06438, 0.042812]"
Cc1nc(-c2ccc(CCNC(=O)c3nccnc3N)s2)cs1,"[-0.395875, 0.269019, -0.392013, 0.185493, -0.037724, -0.138434, -0.189761, 0.049793, -0.188772, 0.03986, -0.398642, 0.498519, -0.550684, -0.05601, -0.270257, -0.019326, 0.091449, -0.401425, 0.413227, -0.6339, 0.00703, -0.275773, 0.02552, 0.141987, 0.141181, 0.146393, 0.124235, 0.135911, 0.108206, 0.098952, 0.072619, 0.078038, 0.289652, 0.094008, 0.097094, 0.341999, 0.334873, 0.163539]"
CC(C)C1(C)N=C(C2(C)C=CC2(C)C(=O)O)NC1=O,"[-0.367213, 0.085745, -0.355884, 0.150108, -0.378189, -0.468613, 0.360131, 0.084242, -0.37511, -0.171875, -0.125242, 0.021572, -0.366581, 0.654277, -0.548646, -0.54227, -0.4695, 0.517395, -0.520951, 0.10611, 0.106474, 0.107118, 0.053698, 0.10629, 0.104296, 0.104129, 0.125079, 0.123196, 0.124713, 0.122567, 0.126468, 0.118265, 0.134779, 0.132582, 0.124316, 0.122536, 0.121727, 0.419251, 0.333009]"
CCOC(=O)N1CCN(CC2=NC(c3ccccc3)=NC(=O)C2)CC1,"[-0.364368, 0.128772, -0.314446, 0.654493, -0.616658, -0.236472, -0.038314, -0.046045, -0.200234, -0.135923, 0.380525, -0.454619, 0.436911, -0.012301, -0.085881, -0.098858, -0.062652, -0.103155, -0.091904, -0.531074, 0.626605, -0.527996, -0.384381, -0.055246, -0.033722, 0.113386, 0.1152, 0.114865, 0.070324, 0.061269, 0.091272, 0.072143, 0.06589, 0.075242, 0.109659, 0.075788, 0.107836, 0.112068, 0.105393, 0.111071, 0.103482, 0.162849, 0.169593, 0.091947, 0.072992, 0.096882, 0.067794]"
S1(=O)(=O)N=C2SC=C(c3c(C)cc(C)cc3C)N2CC1,"[1.221504, -0.574705, -0.587533, -0.600554, 0.333151, 0.064262, -0.298809, 0.168449, -0.116613, 0.142716, -0.374337, -0.241581, 0.181662, -0.376035, -0.242905, 0.140524, -0.37062, -0.142546, 0.021316, -0.34557, 0.178361, 0.119268, 0.121733, 0.12368, 0.114792, 0.118453, 0.12175, 0.120056, 0.114387, 0.122056, 0.119929, 0.11922, 0.103156, 0.086839, 0.151043, 0.163502]"
Clc1cc(C(=O)/C=C/c2ncc(Cl)n2C)c(O)cc1,"[-0.14205, 0.12254, -0.138554, -0.131021, 0.453374, -0.481506, -0.171574, -0.139375, 0.2635, -0.399526, -0.100487, 0.114502, -0.074375, -0.032218, -0.215063, 0.309853, -0.465077, -0.230815, -0.105398, 0.13183, 0.124491, 0.122093, 0.138877, 0.135867, 0.120191, 0.120455, 0.404697, 0.135881, 0.128888]"
Brc1ccc(SSc2n[nH]cn2)cc1,"[-0.132769, 0.127617, -0.137442, -0.080242, 0.049433, -0.053366, -0.047605, 0.25994, -0.316972, -0.124044, 0.158598, -0.422462, -0.09776, -0.135326, 0.133231, 0.110153, 0.323873, 0.132091, 0.124553, 0.128499]"
CN1C2C=CC1c1c(C3=NC(C)(C)CO3)cccc12,"[-0.216399, -0.231529, 0.074671, -0.162861, -0.155569, 0.068233, 0.008613, -0.052266, 0.399782, -0.523347, 0.330358, -0.40477, -0.402419, -0.021052, -0.272642, -0.113352, -0.104862, -0.136988, 0.020809, 0.102205, 0.102, 0.066363, 0.088886, 0.126845, 0.125513, 0.090213, 0.120763, 0.116583, 0.115031, 0.11968, 0.115958, 0.114889, 0.081712, 0.081261, 0.105133, 0.107304, 0.115249]"
CCC1(C)C(=O)NCCN1CC1N=c2ccccc2=N1,"[-0.323724, -0.138164, 0.143695, -0.393098, 0.509675, -0.581484, -0.409849, 0.009006, -0.065035, -0.242444, -0.067446, 0.229091, -0.413854, 0.209179, -0.153159, -0.064591, -0.059022, -0.156684, 0.203758, -0.408164, 0.097651, 0.105636, 0.108539, 0.075163, 0.082125, 0.117394, 0.123789, 0.121573, 0.313702, 0.061073, 0.075856, 0.082594, 0.056761, 0.076438, 0.089964, 0.101359, 0.125239, 0.11629, 0.115414, 0.125756]"
O=C(CCS)OC(Cc1ccccc1)C(=O)O,"[-0.530763, 0.634798, -0.266882, -0.075028, -0.260838, -0.290781, 0.068664, -0.219114, 0.110423, -0.157503, -0.088998, -0.113292, -0.093709, -0.144788, 0.628972, -0.552216, -0.522668, 0.127402, 0.127445, 0.091771, 0.103229, 0.15141, 0.091841, 0.111563, 0.110273, 0.112456, 0.102931, 0.104738, 0.103606, 0.105799, 0.429262]"
OCCN1CCN(C2Cc3ccccc3Cc3sccc32)CC1,"[-0.556502, 0.092075, -0.091062, -0.196144, -0.052968, -0.062878, -0.222212, 0.099274, -0.220054, 0.06253, -0.150849, -0.106995, -0.105777, -0.157095, 0.058484, -0.180293, -0.015361, 0.028541, -0.203077, -0.158211, -0.016897, -0.057051, -0.059546, 0.348527, 0.067556, 0.038658, 0.056233, 0.08108, 0.068894, 0.075439, 0.081712, 0.04936, 0.059379, 0.085849, 0.094482, 0.105318, 0.101926, 0.103756, 0.104718, 0.104098, 0.099301, 0.150156, 0.11905, 0.077535, 0.052232, 0.068702, 0.078109]"
C=C(Br)CN(C)CC(=C)Br,"[-0.395066, 0.167254, -0.179668, -0.084515, -0.123633, -0.231474, -0.087954, 0.166612, -0.3973, -0.18018, 0.164675, 0.165324, 0.101853, 0.09267, 0.102415, 0.087789, 0.101354, 0.102968, 0.093509, 0.165265, 0.168102]"
o1c([C@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@H](c4ccccc4)O[C@@H]3CO2)ccc1,"[-0.134312, 0.127254, 0.279284, -0.322822, 0.06856, 0.075923, -0.263426, -0.131971, 0.073769, -0.260358, -0.132834, 0.09942, 0.050443, -0.140433, -0.100488, -0.110524, -0.098884, -0.142187, -0.298494, 0.092765, 0.015842, -0.318805, -0.235028, -0.206108, 0.029545, 0.040848, 0.062228, 0.071548, 0.088449, 0.08111, 0.094645, 0.066526, 0.085266, 0.098131, 0.081153, 0.060438, 0.107253, 0.102989, 0.099468, 0.102307, 0.108463, 0.062227, 0.089503, 0.06864, 0.154807, 0.1422, 0.115672]"
COC(=O)C1=NC(C)=C(CN(C)C(=O)c2cccc(C)c2)C1C,"[-0.128359, -0.243323, 0.563112, -0.506374, 0.10126, -0.381835, 0.218483, -0.385489, -0.079091, -0.034421, -0.116882, -0.226176, 0.461632, -0.573193, -0.012353, -0.132535, -0.085822, -0.162988, 0.168869, -0.376675, -0.190681, -0.013812, -0.344069, 0.115531, 0.106759, 0.110147, 0.128109, 0.126418, 0.132397, 0.080065, 0.1039, 0.114392, 0.106448, 0.098497, 0.109376, 0.107437, 0.107792, 0.1198, 0.118728, 0.119672, 0.116063, 0.109034, 0.118292, 0.119067, 0.1128]"
O=C1OC(OCC)C2=C1C1(C)C(C(C)(C)CCC1)CC2O,"[-0.498044, 0.586492, -0.369746, 0.315143, -0.312597, 0.118309, -0.360017, -0.041139, -0.138649, 0.166789, -0.395015, -0.062752, 0.205104, -0.392722, -0.384005, -0.179508, -0.115343, -0.171859, -0.240938, 0.245769, -0.568573, 0.053732, 0.050525, 0.05976, 0.112105, 0.114306, 0.110953, 0.11671, 0.112053, 0.112153, 0.06211, 0.105472, 0.106394, 0.103951, 0.105183, 0.107243, 0.107665, 0.073648, 0.076729, 0.065028, 0.074224, 0.073129, 0.085986, 0.089887, 0.090738, 0.042554, 0.381062]"
CNC(=O)c1c(-c2ccncc2)noc1CN1CCNCC1,"[-0.158616, -0.350036, 0.551572, -0.568178, -0.272157, 0.151408, 0.090985, -0.18115, 0.103975, -0.338597, 0.104857, -0.17996, -0.254838, -0.051646, 0.247087, -0.11479, -0.192222, -0.06616, -0.009153, -0.432351, -0.012749, -0.062057, 0.097687, 0.116804, 0.098414, 0.264714, 0.137498, 0.091577, 0.091636, 0.135694, 0.087052, 0.112286, 0.057583, 0.074799, 0.061247, 0.070484, 0.232576, 0.05574, 0.068461, 0.063249, 0.077276]"
Cc1nnc(SCSc2ncccn2)s1,"[-0.389095, 0.233145, -0.244378, -0.232133, 0.091477, 0.001314, -0.167771, -0.041808, 0.33866, -0.382786, 0.154528, -0.216606, 0.16267, -0.392043, 0.010391, 0.150147, 0.144695, 0.144674, 0.151543, 0.147845, 0.101888, 0.135338, 0.098304]"
Cc1nn(C)cc1NC(=O)NCC(CO)Cc1cccs1,"[-0.366703, 0.130136, -0.407663, 0.223729, -0.244336, -0.221226, 0.077158, -0.444804, 0.671952, -0.576823, -0.491389, 0.00602, -0.044715, 0.090281, -0.536842, -0.179279, 0.035953, -0.191334, -0.124172, -0.203473, 0.035849, 0.118522, 0.118094, 0.133887, 0.129773, 0.113529, 0.114859, 0.142476, 0.319579, 0.294643, 0.085222, 0.062467, 0.060739, 0.065098, 0.037072, 0.360926, 0.095388, 0.104563, 0.130415, 0.125885, 0.148545]"
O=C1C=CC[C@@H]2[C@H]1[C@H](Cc1cc(O)c(OC)cc1)CC2,"[-0.493051, 0.484564, -0.266654, 0.012975, -0.181649, 0.028023, -0.167343, 0.051189, -0.212639, 0.116802, -0.305752, 0.2218, -0.486389, 0.135452, -0.194159, -0.134144, -0.225304, -0.17408, -0.160465, -0.157831, 0.127201, 0.096731, 0.091565, 0.095497, 0.052354, 0.091255, 0.051766, 0.087574, 0.087181, 0.127498, 0.397192, 0.108447, 0.095811, 0.094138, 0.113431, 0.105325, 0.073906, 0.072659, 0.071756, 0.06737]"
O=C(OCC)C(NC(=O)C)(C(=O)OCC)Cc1occc1,"[-0.514706, 0.54122, -0.25981, 0.122758, -0.36245, 0.04119, -0.472399, 0.6451, -0.555751, -0.48228, 0.549141, -0.494667, -0.262309, 0.121937, -0.365372, -0.275027, 0.227042, -0.161576, 0.011703, -0.206268, -0.251518, 0.06677, 0.072997, 0.116309, 0.11606, 0.117912, 0.306329, 0.148374, 0.154787, 0.147034, 0.071209, 0.072982, 0.12016, 0.118404, 0.119158, 0.130894, 0.12178, 0.113012, 0.141096, 0.148774]"
CCOC(=O)COC(=O)c1c(Cl)ccc(Cl)c1OC,"[-0.364874, 0.121826, -0.299632, 0.587075, -0.514042, -0.081744, -0.263872, 0.615263, -0.492199, -0.202044, 0.146181, -0.083702, -0.153149, -0.107182, 0.041723, -0.094317, 0.197696, -0.228186, -0.126752, 0.115923, 0.115246, 0.117582, 0.068859, 0.068009, 0.121762, 0.127959, 0.135373, 0.135477, 0.109935, 0.097454, 0.088354]"
CCNc1nnc(-c2c(C3CC3)oc(C)c2C)s1,"[-0.355772, 0.078962, -0.349636, 0.297573, -0.36061, -0.218278, 0.152335, -0.181323, 0.184299, -0.069682, -0.217703, -0.222313, -0.197737, 0.192025, -0.393212, -0.027051, -0.331358, -0.068661, 0.114838, 0.123156, 0.114877, 0.062289, 0.062238, 0.311137, 0.104832, 0.116484, 0.114866, 0.11644, 0.112063, 0.126636, 0.139881, 0.124179, 0.118735, 0.117468, 0.108022]"
COC(=O)C1(c2cc3ccccc3[nH]2)COCC=C2CN(C)CCC12,"[-0.127021, -0.227218, 0.562082, -0.526973, -0.094848, 0.151862, -0.29862, 0.018978, -0.135528, -0.138211, -0.109638, -0.204385, 0.179381, -0.346741, 0.031784, -0.274558, 0.081876, -0.208365, 0.057151, -0.075938, -0.17528, -0.231918, -0.017986, -0.183036, -0.024088, 0.108224, 0.114455, 0.109384, 0.135758, 0.107376, 0.099571, 0.100819, 0.121338, 0.311836, 0.075396, 0.053231, 0.06854, 0.057946, 0.099685, 0.050395, 0.077754, 0.101112, 0.073682, 0.100075, 0.043711, 0.070847, 0.089088, 0.082927, 0.064088]"
CCn1c2c(c3ccccc13)C(c1cccc(C)c1)N(CC(=O)O)C2=O,"[-0.356798, 0.026942, -0.019588, -0.053339, -0.088769, -0.016091, -0.116899, -0.129478, -0.097831, -0.190508, 0.113447, 0.067004, 0.067981, -0.150134, -0.082678, -0.17641, 0.168644, -0.374584, -0.214624, -0.195477, -0.161588, 0.677353, -0.543833, -0.550627, 0.459154, -0.549908, 0.116006, 0.11009, 0.116327, 0.091205, 0.076701, 0.105952, 0.103567, 0.10566, 0.117608, 0.082074, 0.104855, 0.101447, 0.107396, 0.116885, 0.117942, 0.11719, 0.114012, 0.123723, 0.135054, 0.424945]"
CN1CCC(O)(OC(=O)C(c2ccccc2)C2(O)CCCC2)CC1,"[-0.232634, -0.195932, -0.011834, -0.301476, 0.542188, -0.617857, -0.387125, 0.629444, -0.518343, -0.248188, 0.109819, -0.12882, -0.096885, -0.1088, -0.099657, -0.146539, 0.349525, -0.566639, -0.229991, -0.10778, -0.114621, -0.229725, -0.261106, -0.004615, 0.073247, 0.095887, 0.099345, 0.075935, 0.055487, 0.110153, 0.107846, 0.393779, 0.115954, 0.112194, 0.102351, 0.100823, 0.1016, 0.102693, 0.381849, 0.084216, 0.089935, 0.066151, 0.060337, 0.062186, 0.066723, 0.093046, 0.0869, 0.110335, 0.119009, 0.058559, 0.051049]"
CN1CCCC(N(C)c2ccc(N)c3nonc23)C1,"[-0.225085, -0.181533, -0.033428, -0.1504, -0.179208, 0.090854, -0.1609, -0.218313, 0.122101, -0.171547, -0.180589, 0.216641, -0.680956, 0.061218, -0.216337, 0.083753, -0.216933, 0.072495, -0.086555, 0.100108, 0.069173, 0.097322, 0.066568, 0.062428, 0.08124, 0.070572, 0.082567, 0.07454, 0.035084, 0.111211, 0.091344, 0.099646, 0.122882, 0.126382, 0.299992, 0.312383, 0.073989, 0.07729]"
CNCC(C)(O)c1c(OC)cc(OC)cc1OC,"[-0.174206, -0.376368, -0.096574, 0.376289, -0.435287, -0.570036, -0.226409, 0.257688, -0.184622, -0.132129, -0.395754, 0.307873, -0.211874, -0.128462, -0.404211, 0.275252, -0.221281, -0.126394, 0.06906, 0.091291, 0.092642, 0.237542, 0.080303, 0.061715, 0.124125, 0.112247, 0.114505, 0.337878, 0.107613, 0.09813, 0.098306, 0.136676, 0.106837, 0.095764, 0.097387, 0.135354, 0.098348, 0.079202, 0.091578]"
O=C1c2c(cc(OC)cc2OC)OC12C(OC)=CC(=O)CC2C,"[-0.458726, 0.388291, -0.3137, 0.307688, -0.384024, 0.343973, -0.191306, -0.130618, -0.425993, 0.335627, -0.170323, -0.133486, -0.245625, 0.067359, 0.252119, -0.162225, -0.130666, -0.40578, 0.516088, -0.516683, -0.288714, 0.034253, -0.362202, 0.164153, 0.11352, 0.103101, 0.10317, 0.129563, 0.104217, 0.114064, 0.104191, 0.10954, 0.114149, 0.107625, 0.14712, 0.121773, 0.116425, 0.077569, 0.119469, 0.111494, 0.11353]"
CC1CCC2C(C=CC(C)(O)C2(C)C(=O)CCO)C1,"[-0.368151, 0.083693, -0.155985, -0.154374, -0.03371, 0.02006, -0.118632, -0.212676, 0.368495, -0.444236, -0.569408, -0.023591, -0.368496, 0.456893, -0.45161, -0.297274, 0.140161, -0.567464, -0.190657, 0.104687, 0.0993, 0.1027, 0.037861, 0.074201, 0.066485, 0.073889, 0.077307, 0.046747, 0.06233, 0.094642, 0.109854, 0.122928, 0.127183, 0.125136, 0.381637, 0.11871, 0.106893, 0.103916, 0.104143, 0.124168, 0.041916, 0.046636, 0.379988, 0.076196, 0.077511]"
CCOC(=O)c1c(I)c(C)nn1CC,"[-0.362886, 0.128733, -0.275545, 0.561261, -0.539511, -0.08603, -0.137066, -0.026676, 0.206113, -0.378812, -0.319273, 0.177907, 0.00847, -0.351487, 0.115135, 0.115586, 0.115702, 0.06967, 0.067745, 0.125721, 0.126887, 0.136787, 0.086478, 0.089139, 0.112072, 0.123057, 0.110824]"
S1C(=O)N[C@H](C(=O)N[C@H](CO[N+]([O-])=O)CCC)C1,"[-0.12769, 0.513776, -0.513314, -0.43556, 0.068779, 0.510962, -0.531038, -0.446158, 0.15027, -0.016093, -0.207457, 0.711595, -0.367521, -0.363279, -0.189791, -0.071373, -0.325677, -0.173851, 0.332193, 0.080255, 0.301987, 0.079872, 0.092125, 0.088073, 0.081026, 0.087757, 0.072785, 0.066673, 0.098296, 0.098523, 0.101233, 0.123224, 0.109399]"
O=C1n2c3c(c(OC)cc(OC)c3)cc2C(=O)N1CC=C,"[-0.507888, 0.605474, -0.176688, 0.213727, -0.134225, 0.273752, -0.187362, -0.131509, -0.406049, 0.316995, -0.198837, -0.129455, -0.351511, -0.132094, -0.022611, 0.478901, -0.48529, -0.279618, 0.002379, -0.058075, -0.327104, 0.10171, 0.112797, 0.101908, 0.127981, 0.100594, 0.100147, 0.112507, 0.153188, 0.151657, 0.102974, 0.093247, 0.100097, 0.140621, 0.137659]"
CC1(C)C2OCCC2C1OC(=O)c1cn(Cc2ccccc2)nn1,"[-0.367823, 0.137187, -0.389213, 0.1145, -0.333571, 0.06499, -0.196137, -0.116732, 0.115423, -0.260537, 0.572922, -0.532487, -0.039369, -0.08123, 0.152282, -0.09709, 0.069043, -0.150145, -0.089357, -0.100503, -0.087771, -0.139167, -0.152133, -0.202564, 0.10906, 0.116527, 0.113217, 0.11331, 0.105384, 0.115855, 0.042558, 0.066258, 0.055561, 0.087221, 0.089758, 0.092886, 0.072959, 0.15681, 0.116963, 0.107675, 0.110122, 0.107616, 0.108129, 0.109537, 0.112078]"
O=C(O)CCc1nc(-c2ccc3c(c2)OCCO3)c(O)o1,"[-0.529697, 0.692907, -0.570517, -0.290762, -0.201769, 0.390697, -0.437817, -0.046493, 0.073118, -0.147555, -0.194578, 0.130262, 0.147451, -0.254215, -0.243635, 0.017879, 0.014914, -0.244409, 0.372904, -0.464228, -0.285563, 0.426249, 0.131911, 0.131481, 0.120398, 0.121831, 0.105593, 0.13381, 0.133159, 0.093702, 0.073913, 0.075739, 0.093454, 0.429865]"
CNC(C)c1nc(-c2ccccc2Cl)cs1,"[-0.175087, -0.421639, 0.146058, -0.379843, 0.151093, -0.372243, 0.172375, -0.003266, -0.106675, -0.10722, -0.08117, -0.158998, 0.113113, -0.124975, -0.265845, 0.048644, 0.094337, 0.075014, 0.095456, 0.257851, 0.069714, 0.117173, 0.114946, 0.114181, 0.114786, 0.110014, 0.112834, 0.124775, 0.164593]"
O=C(OCC)/C(C#N)=C\C=C1\N2C(=NCC2)NC=C1,"[-0.533348, 0.571705, -0.286012, 0.125998, -0.364079, -0.185471, 0.288796, -0.489208, 0.018976, -0.288614, 0.252341, -0.121064, 0.453793, -0.551553, 0.020553, -0.040604, -0.337452, 0.106907, -0.305892, 0.063037, 0.060641, 0.11462, 0.116482, 0.116976, 0.108637, 0.115094, 0.080146, 0.080163, 0.095392, 0.09388, 0.34768, 0.126185, 0.145292]"
CNC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1,"[-0.156269, -0.358748, 0.50211, -0.587506, -0.018758, -0.410373, 0.531766, -0.554305, -0.044856, -0.109456, -0.090389, -0.090742, -0.092161, -0.118509, 0.079146, -0.157528, -0.123689, -0.117836, -0.108275, -0.166988, 0.09514, 0.110685, 0.090182, 0.288694, 0.302292, 0.11675, 0.109703, 0.107802, 0.108592, 0.107757, 0.083423, 0.08912, 0.069064, 0.072257, 0.06322, 0.062825, 0.066328, 0.068042, 0.0906, 0.090891]"
O=C(NOC)[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O,"[-0.51206, 0.451673, -0.279358, -0.109913, -0.162947, 0.036472, -0.320142, 0.224527, -0.162834, 0.275758, -0.46885, 0.27475, -0.5052, 0.437921, -0.627729, -0.060636, -0.380409, 0.134762, 0.111195, -0.537099, 0.132599, -0.547948, 0.280512, 0.097404, 0.090649, 0.119052, 0.11218, 0.082605, 0.080647, 0.349762, 0.344949, 0.116206, 0.079176, 0.382297, 0.064142, 0.395888]"
S1C(=NN=C(C(C)C)C)NC(=O)[C@@H]1CC(=O)NCc1ccccc1,"[-0.072181, 0.318077, -0.327433, -0.307089, 0.297909, 0.03981, -0.351699, -0.351183, -0.411923, -0.412728, 0.575202, -0.516298, -0.08902, -0.279653, 0.575632, -0.569442, -0.428532, -0.011801, 0.069709, -0.151929, -0.087664, -0.104095, -0.091094, -0.147298, 0.057875, 0.107876, 0.103982, 0.110135, 0.103983, 0.110285, 0.106798, 0.140505, 0.136274, 0.128536, 0.339162, 0.132257, 0.11979, 0.136117, 0.308219, 0.072908, 0.078301, 0.11158, 0.104738, 0.106078, 0.106237, 0.113087]"
CC(C)(C)C(=O)CSc1nnc(-c2nnc(-c3ccccc3)o2)o1,"[-0.381288, 0.160211, -0.378584, -0.372591, 0.440587, -0.443993, -0.268449, 0.052198, 0.284627, -0.275846, -0.230698, 0.259409, 0.258245, -0.241724, -0.278669, 0.345722, -0.014859, -0.092509, -0.09504, -0.070882, -0.093213, -0.098495, -0.191314, -0.173912, 0.103921, 0.114103, 0.124338, 0.112671, 0.112716, 0.110364, 0.11451, 0.124995, 0.117666, 0.157679, 0.134793, 0.116861, 0.115559, 0.10965, 0.114707, 0.116533]"
Cc1c(C2CC2(C)C)nc(N)c(C#N)c1-c1cnc(N(C)C)s1,"[-0.35343, -0.009345, 0.244974, -0.147895, -0.292901, 0.230736, -0.380931, -0.385719, -0.460653, 0.433786, -0.656153, -0.181793, 0.290532, -0.467387, 0.066549, -0.070306, 0.011636, -0.437609, 0.25897, -0.053563, -0.20974, -0.225832, -0.031481, 0.11478, 0.11408, 0.119006, 0.1032, 0.116094, 0.118542, 0.114206, 0.108844, 0.115208, 0.110446, 0.10734, 0.113138, 0.346779, 0.345892, 0.118466, 0.09978, 0.115003, 0.111203, 0.111774, 0.099261, 0.124514]"
CCC(C(=O)NC1CCCCC1)n1c(C)c(C)oc1=O,"[-0.324876, -0.117734, 0.021097, 0.505506, -0.549582, -0.447894, 0.182868, -0.184618, -0.118742, -0.130339, -0.112172, -0.187163, -0.228989, 0.073069, -0.364818, 0.158691, -0.382496, -0.281454, 0.632749, -0.590185, 0.101047, 0.107608, 0.10601, 0.078608, 0.093133, 0.094281, 0.28984, 0.059861, 0.078075, 0.079781, 0.065335, 0.066192, 0.068426, 0.067119, 0.06697, 0.066054, 0.079704, 0.077457, 0.13518, 0.135658, 0.126224, 0.128764, 0.146374, 0.12938]"
C#CCN(C[C@H](C)C(=O)O)[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2,"[-0.386671, 0.025238, -0.012402, -0.239502, -0.049687, -0.088929, -0.344299, 0.668953, -0.561311, -0.558013, 0.226689, -0.243225, 0.049438, -0.192286, 0.050934, -0.192104, 0.052218, -0.191568, -0.231836, -0.233975, 0.246312, 0.094083, 0.094899, 0.057403, 0.080136, 0.094131, 0.110594, 0.106301, 0.110125, 0.416047, 0.07996, 0.08103, 0.044597, 0.071123, 0.067801, 0.045066, 0.069677, 0.070717, 0.046325, 0.069095, 0.072655, 0.08338, 0.079058, 0.081677, 0.080151]"
CC(C)C(O)CC(=O)Nc1cccc(Cl)c1O,"[-0.369034, 0.070706, -0.357152, 0.241939, -0.590049, -0.360112, 0.597413, -0.556071, -0.409062, 0.128871, -0.171882, -0.096043, -0.154491, 0.022417, -0.10554, 0.17493, -0.456555, 0.102878, 0.102734, 0.108631, 0.057122, 0.106016, 0.105031, 0.100138, 0.021466, 0.363581, 0.109997, 0.13593, 0.317167, 0.123588, 0.11581, 0.129297, 0.390329]"
Cc1nn2c(=O)c(C(C)C)c(C)[nH]c2c1COc1ccccc1,"[-0.380671, 0.231036, -0.36853, -0.005185, 0.460642, -0.521099, -0.242041, 0.133098, -0.362353, -0.369923, 0.294089, -0.399403, -0.33332, 0.230293, -0.228678, 0.087978, -0.252493, 0.262357, -0.222891, -0.071088, -0.142311, -0.061715, -0.248632, 0.139132, 0.129426, 0.127643, 0.063872, 0.106141, 0.104066, 0.097742, 0.109972, 0.109684, 0.098259, 0.139284, 0.140529, 0.135428, 0.308085, 0.076874, 0.067335, 0.125858, 0.103471, 0.103735, 0.104251, 0.12005]"
CC1(C)N=C(c2ccc(Cl)cc2Cl)C(=O)N1,"[-0.426779, 0.457552, -0.42664, -0.379937, 0.131446, -0.022971, -0.071218, -0.166061, 0.183456, -0.119644, -0.219026, 0.142046, -0.082388, 0.484043, -0.54915, -0.485191, 0.133857, 0.13208, 0.131306, 0.13211, 0.134545, 0.131918, 0.127626, 0.134163, 0.151207, 0.341649]"
Cc1nc(CN)nc(-c2c(C)cc(C(C)(C)C)cc2C)n1,"[-0.44384, 0.529678, -0.500689, 0.43513, -0.032174, -0.671531, -0.494123, 0.453517, -0.153023, 0.153814, -0.373313, -0.229353, 0.076989, 0.227124, -0.383863, -0.382231, -0.382618, -0.223015, 0.148575, -0.369521, -0.500172, 0.143929, 0.143884, 0.153382, 0.098716, 0.097818, 0.284144, 0.283827, 0.120776, 0.121113, 0.118043, 0.106508, 0.109521, 0.107556, 0.109505, 0.1058, 0.109112, 0.108977, 0.110975, 0.107454, 0.108089, 0.107421, 0.120307, 0.117394, 0.120388]"
Nc1nc(Cl)nc2c1NC1=Nc3ccccc3CN21,"[-0.635753, 0.421769, -0.529241, 0.463825, -0.126449, -0.503927, 0.307532, -0.083398, -0.351404, 0.467575, -0.565424, 0.205156, -0.176932, -0.096757, -0.121603, -0.137769, -0.023376, -0.001332, -0.157772, 0.350181, 0.350617, 0.330083, 0.120164, 0.103583, 0.103255, 0.108227, 0.086957, 0.092214]"
S=C(N1CCCCC1)NC(=O)/C=C/c1ccc(F)cc1,"[-0.593321, 0.38441, -0.068973, -0.027504, -0.151889, -0.120834, -0.1427, -0.016789, -0.450452, 0.572869, -0.533283, -0.276704, -0.031213, 0.062685, -0.096847, -0.224815, 0.307495, -0.163633, -0.226019, -0.101779, 0.090098, 0.083447, 0.075561, 0.089419, 0.074605, 0.07126, 0.074458, 0.081498, 0.07845, 0.085751, 0.323665, 0.133672, 0.114906, 0.11534, 0.142422, 0.143884, 0.12086]"
CC(Nc1oc(-c2ccco2)nc1C#N)c1ccccc1,"[-0.398219, 0.181309, -0.39606, 0.356895, -0.219495, 0.295891, 0.103681, -0.199531, -0.198321, 0.048689, -0.127843, -0.392356, -0.056747, 0.282512, -0.463814, 0.039042, -0.143988, -0.088064, -0.098458, -0.085934, -0.143708, 0.126702, 0.119803, 0.12168, 0.063874, 0.312875, 0.152325, 0.149835, 0.121324, 0.10997, 0.106617, 0.104198, 0.105062, 0.110251]"
O=C(O)C1C(=O)Oc2c(cccc2[N+](=O)[O-])C1O,"[-0.544866, 0.699144, -0.524126, -0.348298, 0.632406, -0.461968, -0.245711, 0.203834, -0.070173, -0.057396, -0.103599, -0.100174, -0.034038, 0.598678, -0.375126, -0.407361, 0.225853, -0.543556, 0.437087, 0.176459, 0.126972, 0.125364, 0.135831, 0.064901, 0.389864]"
CC(O)c1cc2cc(OCC(=O)O)c(Cl)c(Cl)c2s1,"[-0.390158, 0.274802, -0.559678, -0.019916, -0.224365, 0.098272, -0.221199, 0.195657, -0.241119, -0.092213, 0.662746, -0.532322, -0.553205, -0.018294, -0.069342, 0.063146, -0.07745, -0.063676, 0.025009, 0.124962, 0.121826, 0.120307, 0.044834, 0.377781, 0.144786, 0.146718, 0.108321, 0.125463, 0.428306]"
CCOCNC(=O)Nc1ccc(Br)cc1,"[-0.365224, 0.114956, -0.310076, 0.192665, -0.520409, 0.686862, -0.574909, -0.468471, 0.252526, -0.17842, -0.124466, 0.090648, -0.154801, -0.126102, -0.194846, 0.113701, 0.115418, 0.110389, 0.044167, 0.041339, 0.050165, 0.084553, 0.297401, 0.309461, 0.138028, 0.12523, 0.123495, 0.126718]"
CSc1nc(N)c2c(=O)n(C)c(=O)n(C)c2n1,"[-0.341618, -0.038033, 0.384558, -0.535584, 0.517354, -0.612456, -0.374727, 0.513191, -0.534142, -0.183546, -0.202438, 0.580298, -0.556897, -0.156512, -0.19336, 0.383717, -0.486427, 0.136453, 0.1509, 0.137621, 0.343469, 0.350062, 0.12137, 0.12277, 0.1156, 0.115533, 0.114532, 0.128312]"
CCN1C(=O)C(C(C)C(=O)O)Sc2ccccc21,"[-0.358129, 0.032886, -0.168053, 0.480283, -0.514831, -0.128739, -0.071934, -0.349306, 0.659129, -0.565148, -0.529585, -0.069443, -0.025926, -0.11854, -0.111218, -0.088639, -0.185746, 0.136628, 0.11717, 0.118758, 0.108743, 0.084166, 0.077203, 0.116301, 0.121166, 0.110158, 0.120067, 0.122322, 0.42212, 0.116986, 0.110844, 0.109559, 0.120744]"
CN(C)c1ccc(NC2=NC=NC3=NN=CC23)cc1,"[-0.226664, -0.086888, -0.222552, 0.177093, -0.192632, -0.149072, 0.186064, -0.325551, 0.436393, -0.494391, 0.307772, -0.480483, 0.380532, -0.322628, -0.20263, 0.031446, -0.229837, -0.171541, -0.18628, 0.092169, 0.104364, 0.112509, 0.113704, 0.091142, 0.101926, 0.1179, 0.11998, 0.316373, 0.086332, 0.114818, 0.167874, 0.120461, 0.112297]"
O(N1C(N)=NC(N)=NC1(C)C)CCOc1cc2c(cc1)cccc2,"[-0.16965, -0.16128, 0.55405, -0.662587, -0.665266, 0.61382, -0.694942, -0.657049, 0.440652, -0.429387, -0.426205, 0.006931, 0.027572, -0.24388, 0.263281, -0.308059, 0.097101, 0.045044, -0.114148, -0.207074, -0.141516, -0.110678, -0.092139, -0.154623, 0.356342, 0.307878, 0.333809, 0.337742, 0.128366, 0.112918, 0.126265, 0.118751, 0.114736, 0.126754, 0.089715, 0.068969, 0.080244, 0.084474, 0.12738, 0.113349, 0.134429, 0.108716, 0.104932, 0.103213, 0.11105]"
N=C(NC[C@@H]1COc2ccccc2O1)NC1CCCC1,"[-0.884551, 0.58922, -0.45515, -0.025077, 0.143371, -0.022456, -0.245414, 0.139615, -0.206371, -0.122279, -0.119468, -0.199792, 0.141169, -0.265626, -0.496282, 0.190067, -0.18318, -0.112573, -0.112727, -0.192588, 0.297843, 0.289241, 0.096431, 0.097367, 0.06775, 0.091812, 0.105195, 0.137781, 0.111349, 0.110148, 0.135526, 0.287776, 0.04162, 0.079676, 0.08526, 0.064901, 0.063425, 0.061656, 0.063561, 0.076697, 0.075077]"
Cc1cccc(C(=O)N2CCC(C3=CCN(CC(N)=O)CC3)CC2)c1,"[-0.377571, 0.165025, -0.169327, -0.089876, -0.140227, -0.029168, 0.469083, -0.620219, -0.149741, -0.025295, -0.177104, -0.001015, 0.056066, -0.223032, -0.014439, -0.184647, -0.190677, 0.628732, -0.680848, -0.65242, -0.026348, -0.186856, -0.182794, -0.004059, -0.184171, 0.121565, 0.122655, 0.120445, 0.114414, 0.111639, 0.117174, 0.081903, 0.063051, 0.091333, 0.088538, 0.056271, 0.106556, 0.057943, 0.077069, 0.121968, 0.091489, 0.33082, 0.357131, 0.054245, 0.07408, 0.088734, 0.092077, 0.086314, 0.096902, 0.068866, 0.07602, 0.121728]"
SC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1CC=C,"[-0.13098, 0.307926, -0.448191, 0.057494, -0.128102, 0.067855, -0.086652, -0.216418, 0.277825, -0.206094, -0.133125, -0.246563, -0.098051, 0.449969, -0.511668, -0.201348, -0.009207, -0.057513, -0.322833, 0.148605, 0.113727, 0.10836, 0.131787, 0.098863, 0.09898, 0.111368, 0.124029, 0.114546, 0.107108, 0.087046, 0.110323, 0.14175, 0.139182]"
COc1ccc2c(c1O)[C@@]13C=C(C#N)CC[C@@]1(OC)[C@@H](C2)N(C)CC3,"[-0.126652, -0.221716, 0.116395, -0.218854, -0.172249, 0.059531, -0.102257, 0.167132, -0.45554, 0.073288, -0.084873, 0.01215, 0.296075, -0.516969, -0.134788, -0.217994, 0.199043, -0.274785, -0.128885, 0.035273, -0.219227, -0.185686, -0.233821, -0.019252, -0.195473, 0.112878, 0.102088, 0.100764, 0.124042, 0.112973, 0.396951, 0.116157, 0.099272, 0.094383, 0.094405, 0.099173, 0.086831, 0.075331, 0.099466, 0.059261, 0.098262, 0.097779, 0.099278, 0.07886, 0.103522, 0.075229, 0.043227, 0.086745, 0.093258]"
O=C1N(c2ccc(OC)cc2)C(C)=C(C(=O)C)CC1,"[-0.546814, 0.542773, -0.203547, 0.146811, -0.141753, -0.206182, 0.259412, -0.215559, -0.131739, -0.23278, -0.125606, 0.192655, -0.398588, -0.201052, 0.546871, -0.49522, -0.486223, -0.110422, -0.259425, 0.125179, 0.129763, 0.095551, 0.09737, 0.109449, 0.122304, 0.1246, 0.132295, 0.135813, 0.131446, 0.158157, 0.13472, 0.143969, 0.089397, 0.093398, 0.123293, 0.119685]"
Clc1cc2c(cc1)OC1(OC)C(=CC(=O)C=C1)C2=O,"[-0.132086, 0.128875, -0.123234, -0.13963, 0.267272, -0.183123, -0.10046, -0.302513, 0.404134, -0.287945, -0.122368, -0.089106, -0.153696, 0.48024, -0.447064, -0.193543, -0.135215, 0.4278, -0.441057, 0.135694, 0.141391, 0.132281, 0.092354, 0.095316, 0.114303, 0.147309, 0.145338, 0.138736]"
CC(C)n1c(N2CCNCC2)nc2ccc(F)cc12,"[-0.389908, 0.224514, -0.39247, -0.148497, 0.376267, -0.240257, -0.036967, -0.005562, -0.432498, -0.003801, -0.044188, -0.519142, 0.131408, -0.1248, -0.255012, 0.299591, -0.170737, -0.331061, 0.119852, 0.122971, 0.119449, 0.116186, 0.049783, 0.123501, 0.11507, 0.11635, 0.084321, 0.061879, 0.075444, 0.041792, 0.248433, 0.073668, 0.041456, 0.080913, 0.067552, 0.123895, 0.134679, 0.145928]"
CC1(C)CC(=O)N=C(Nc2cccc(Br)c2)C(=O)C1,"[-0.396129, 0.279719, -0.395645, -0.348543, 0.608219, -0.52598, -0.5411, 0.324936, -0.342891, 0.23749, -0.179541, -0.046694, -0.156622, 0.134203, -0.130079, -0.229641, 0.393626, -0.40348, -0.324345, 0.119957, 0.116242, 0.115217, 0.117789, 0.116617, 0.119489, 0.11937, 0.12797, 0.324587, 0.122076, 0.115834, 0.127861, 0.144263, 0.132435, 0.122792]"
Cc1noc(CCC(=O)OC(C)C(C)c2nc3ccccc3s2)n1,"[-0.409004, 0.412184, -0.314561, -0.107054, 0.430139, -0.212319, -0.264545, 0.636576, -0.532566, -0.316824, 0.229083, -0.406487, -0.038721, -0.3571, 0.199074, -0.40079, 0.184457, -0.159209, -0.097395, -0.101261, -0.126732, -0.017744, -0.023828, -0.520804, 0.1505, 0.14657, 0.147491, 0.129992, 0.128644, 0.127288, 0.135135, 0.053887, 0.130635, 0.117975, 0.126543, 0.100718, 0.112005, 0.119833, 0.121297, 0.129101, 0.107902, 0.110299, 0.119616]"
S1[C@](C(=O)N)(CO)C=C[C@@H]1n1c(=O)[nH]c(=O)c(C)c1,"[-0.143082, -0.004389, 0.591486, -0.56766, -0.69183, 0.070928, -0.52013, -0.106086, -0.145724, 0.119109, -0.174771, 0.64291, -0.578159, -0.487361, 0.541752, -0.538112, -0.074997, -0.340638, 0.011186, 0.350836, 0.329551, 0.053362, 0.071119, 0.384106, 0.125969, 0.137911, 0.11084, 0.356355, 0.122785, 0.121514, 0.121986, 0.109233]"
COc1ccccc1N(C)c1c(-c2ccccc2)c(=O)c1=O,"[-0.130422, -0.196481, 0.189604, -0.223342, -0.055804, -0.118817, -0.136861, 0.042832, 0.00137, -0.220183, 0.060668, -0.124372, 0.094569, -0.131765, -0.097142, -0.095588, -0.08878, -0.132289, 0.283868, -0.460034, 0.276229, -0.388876, 0.100536, 0.1004, 0.113823, 0.119338, 0.105983, 0.109568, 0.12459, 0.109278, 0.113679, 0.129229, 0.112721, 0.106215, 0.102555, 0.102904, 0.100796]"
CCC(N)CCSc1ccc(Br)cc1,"[-0.322876, -0.127807, 0.216571, -0.748637, -0.194926, -0.13125, -0.169934, 0.066645, -0.10205, -0.131639, 0.118104, -0.13796, -0.129595, -0.102546, 0.09926, 0.09247, 0.102543, 0.066078, 0.07357, 0.039543, 0.290385, 0.290705, 0.073529, 0.079839, 0.112962, 0.089162, 0.116464, 0.12646, 0.127442, 0.117488]"
O=C(O)Nc1scnc1C(=O)Nc1nccs1,"[-0.601836, 0.795962, -0.556935, -0.407016, 0.174496, 0.067778, 0.017697, -0.314339, -0.07349, 0.526863, -0.526589, -0.388444, 0.326594, -0.447151, 0.042834, -0.2533, 0.048172, 0.454901, 0.339104, 0.153856, 0.332326, 0.117381, 0.171137]"
c1cnc(NC2CCCC2)c(CCC2CCCN2)c1,"[-0.18611, 0.090667, -0.433965, 0.325545, -0.485323, 0.175764, -0.184531, -0.112638, -0.120218, -0.181257, -0.009607, -0.157672, -0.177991, 0.170148, -0.188018, -0.144575, 0.008653, -0.463414, -0.092974, 0.11288, 0.081429, 0.265813, 0.043964, 0.080771, 0.07062, 0.062502, 0.061816, 0.064345, 0.064748, 0.075175, 0.083073, 0.076412, 0.074362, 0.078816, 0.078915, 0.044397, 0.06889, 0.074108, 0.067549, 0.066717, 0.065758, 0.047394, 0.242775, 0.114288]"
O=c1n([C@@H]2O[C@H]([C@@H](O)CNC(=O)C)[C@@H](O)C2)cc(C)c(=O)[nH]1,"[-0.561096, 0.632765, -0.205161, 0.312109, -0.337475, 0.053214, 0.14952, -0.551164, -0.031905, -0.429812, 0.628052, -0.61689, -0.484746, 0.219956, -0.560144, -0.29862, 0.001301, -0.076323, -0.3407, 0.545249, -0.538613, -0.483428, 0.057173, 0.06515, 0.041633, 0.364117, 0.091959, 0.081951, 0.297001, 0.148131, 0.144558, 0.142439, 0.06761, 0.385061, 0.128428, 0.114992, 0.129395, 0.122704, 0.121989, 0.122102, 0.347519]"
Cc1nc(-c2ccc(Cl)cc2Cl)cc2c1CNC2=O,"[-0.404406, 0.283522, -0.401982, 0.220513, -0.038601, -0.077658, -0.167561, 0.175212, -0.125455, -0.223092, 0.137092, -0.099045, -0.186238, -0.032221, -0.041458, -0.008242, -0.427479, 0.527521, -0.56284, 0.130879, 0.131875, 0.131154, 0.123532, 0.134736, 0.14842, 0.134451, 0.092721, 0.092913, 0.331739]"
Cc1cc(C(N)C(=O)O)c(C)cc1CP(=O)(O)O,"[-0.374545, 0.105796, -0.207235, -0.003213, 0.040989, -0.699125, 0.639213, -0.579896, -0.545898, 0.112106, -0.37541, -0.21849, 0.082805, -0.460045, 1.395943, -0.838232, -0.708922, -0.681486, 0.12223, 0.123023, 0.119419, 0.11437, 0.089483, 0.303233, 0.289895, 0.434056, 0.120525, 0.125674, 0.121503, 0.118547, 0.162245, 0.16168, 0.458712, 0.451051]"
Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1N,"[-0.363343, 0.146686, -0.384408, 0.06564, 0.171241, -0.154766, -0.068817, -0.104498, -0.11546, 0.766431, -0.257003, -0.258708, -0.244171, -0.153171, 0.055167, -0.367807, 0.049165, -0.637041, 0.117871, 0.133657, 0.122348, 0.12348, 0.116768, 0.119784, 0.130119, 0.132559, 0.126739, 0.117621, 0.310889, 0.303028]"
CC(C)(C#N)C(=O)N1CCc2cc(Br)ccc21,"[-0.386231, 0.104703, -0.380597, 0.293244, -0.452136, 0.45274, -0.510731, -0.1597, -0.015296, -0.169339, 0.050255, -0.189619, 0.102459, -0.147794, -0.137102, -0.159826, 0.14187, 0.135282, 0.13833, 0.125288, 0.1368, 0.123458, 0.138256, 0.082195, 0.078566, 0.105367, 0.10385, 0.132485, 0.12793, 0.135294]"
CN1CC(C(F)(F)F)c2cc(Br)sc21,"[-0.221851, -0.104286, -0.027231, -0.195504, 0.759028, -0.244889, -0.251412, -0.264691, -0.050697, -0.190646, -0.019309, -0.075036, 0.046483, 0.062242, 0.089565, 0.115089, 0.116372, 0.087435, 0.090024, 0.12843, 0.150882]"
CC(=O)N(CCCNC(=O)C1Cc2cc(Cl)ccc2O1)C(C)C,"[-0.463203, 0.569408, -0.606253, -0.21062, -0.027237, -0.179194, 0.031788, -0.41832, 0.50389, -0.570164, 0.086104, -0.208339, 0.019958, -0.192375, 0.127942, -0.159305, -0.146894, -0.195149, 0.21522, -0.25336, 0.220498, -0.396809, -0.398262, 0.14766, 0.145769, 0.133143, 0.06857, 0.086148, 0.095795, 0.084585, 0.067434, 0.063946, 0.304589, 0.079538, 0.113387, 0.110334, 0.134789, 0.127965, 0.142263, 0.050256, 0.115515, 0.117297, 0.113138, 0.118072, 0.114225, 0.116255]"
COC(=O)c1cc(N)c(Oc2ccccc2)c(S(N)(=O)=O)c1,"[-0.124983, -0.249387, 0.571925, -0.526413, -0.046806, -0.189747, 0.215655, -0.622491, 0.151664, -0.237885, 0.254008, -0.211431, -0.067239, -0.13226, -0.064556, -0.220281, -0.175475, 1.251035, -0.775454, -0.5933, -0.595168, -0.120663, 0.110877, 0.104768, 0.10641, 0.13496, 0.331265, 0.308842, 0.137776, 0.103902, 0.102729, 0.110469, 0.125188, 0.361622, 0.358071, 0.112372]"
O=C(O)C1CC=CCC1c1c2ccc(=O)cc-2oc2cc(O)ccc12,"[-0.549521, 0.671049, -0.549243, -0.134516, -0.136605, -0.113729, -0.121839, -0.149497, -0.02439, 0.099167, -0.067583, -0.080112, -0.21814, 0.464648, -0.544234, -0.393381, 0.269478, -0.184915, 0.269576, -0.342061, 0.366034, -0.491228, -0.274106, -0.062578, -0.104514, 0.421877, 0.10438, 0.083426, 0.099534, 0.103318, 0.098834, 0.088526, 0.087199, 0.082663, 0.110699, 0.131372, 0.157105, 0.169411, 0.413365, 0.135986, 0.114544]"
C=CCC(O)(CC=C)CN1CC(=O)N2CC[C@@H](O)C[C@H]2C1=O,"[-0.349193, 0.000189, -0.24134, 0.329572, -0.574131, -0.234252, 0.001267, -0.349594, -0.106213, -0.139956, -0.162286, 0.495733, -0.548109, -0.199671, -0.020002, -0.216161, 0.266164, -0.575729, -0.26406, 0.023627, 0.453292, -0.547702, 0.134562, 0.133722, 0.087856, 0.10042, 0.095308, 0.360849, 0.109087, 0.097446, 0.080569, 0.126507, 0.1333, 0.097235, 0.101746, 0.11236, 0.120704, 0.095338, 0.075116, 0.099081, 0.100839, 0.025273, 0.375047, 0.107076, 0.102498, 0.086613]"
CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)CC1F,"[-0.497649, 0.68838, -0.554454, -0.303636, 0.001176, 0.097685, -0.323088, 0.307937, -0.198745, 0.1112, -0.369968, 0.59794, -0.569334, -0.484141, 0.641716, -0.593495, -0.311309, 0.208483, -0.215435, 0.15683, 0.155972, 0.164216, 0.087007, 0.092522, 0.077793, 0.064788, 0.117178, 0.163494, 0.356748, 0.129194, 0.142023, 0.058977]"
S1C2=C(C(=O)OCC=C)N3C(=O)[C@H]([C@H](O)C)[C@H]3[C@@H]2CCC1,"[-0.024212, -0.009261, -0.050979, 0.560744, -0.527089, -0.286824, 0.082003, -0.060457, -0.340116, -0.267296, 0.527075, -0.465984, -0.241086, 0.305758, -0.572054, -0.421404, 0.070328, -0.0268, -0.149041, -0.112358, -0.15197, 0.083807, 0.083382, 0.097828, 0.139589, 0.134513, 0.12013, 0.053824, 0.373965, 0.126087, 0.120861, 0.117058, 0.077592, 0.082932, 0.083983, 0.083783, 0.077109, 0.080655, 0.099512, 0.12441]"
CCN1C(=O)N(CC)C2C1NC(=O)N2CCCC(=O)O,"[-0.359678, 0.050819, -0.290716, 0.579288, -0.561672, -0.28963, 0.040348, -0.358921, 0.148699, 0.20971, -0.508474, 0.642843, -0.577257, -0.287906, 0.008977, -0.137929, -0.294636, 0.693931, -0.563944, -0.55069, 0.11763, 0.103096, 0.116929, 0.075784, 0.074951, 0.066158, 0.083838, 0.120291, 0.105807, 0.115689, 0.074257, 0.062715, 0.340613, 0.070929, 0.078916, 0.083112, 0.095199, 0.119955, 0.112426, 0.388542]"
CN(C)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C1CCOC1=O,"[-0.213533, -0.237791, -0.210845, 1.104075, -0.571603, -0.5813, -0.108614, -0.076371, -0.156109, 0.102292, 0.186108, -0.164585, -0.249139, 0.64565, -0.521291, -0.195524, 0.037909, -0.217715, 0.063764, -0.266899, 0.556702, -0.510672, 0.118521, 0.105174, 0.098441, 0.094456, 0.115573, 0.115899, 0.132824, 0.135286, 0.157286, 0.114128, 0.120725, 0.109593, 0.085692, 0.081892]"
CCC12CCC3C4=C(CCC3C1CCC2O)CC(OC)=CC4,"[-0.324519, -0.099994, 0.049033, -0.16912, -0.152267, -0.026004, -0.019245, 0.032783, -0.154429, -0.150024, -0.033166, -0.034711, -0.155266, -0.213653, 0.210513, -0.579493, -0.22968, 0.233799, -0.225871, -0.126367, -0.316165, -0.111946, 0.096818, 0.102348, 0.097746, 0.066987, 0.074393, 0.065626, 0.073985, 0.068075, 0.067567, 0.051902, 0.075016, 0.074042, 0.06944, 0.069929, 0.058578, 0.049107, 0.069303, 0.074132, 0.076083, 0.079457, 0.015555, 0.378343, 0.094713, 0.096166, 0.088776, 0.088786, 0.103111, 0.108557, 0.079384, 0.081865]"
S=C(N)c1pcn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,"[-0.507462, 0.377419, -0.536728, -0.004855, -0.087054, -0.179855, 0.164905, 0.191007, -0.320386, 0.104287, 0.050208, -0.547908, 0.131252, -0.541174, 0.123592, -0.538072, -0.284987, 0.343059, 0.347753, 0.158245, 0.075879, 0.060372, 0.079874, 0.064133, 0.382784, 0.066063, 0.392527, 0.070916, 0.364205]"
CCC(CC)(C(=O)c1cncnc1)c1ccccc1,"[-0.321299, -0.114059, -0.012749, -0.124224, -0.326588, 0.400234, -0.441662, -0.102494, 0.125198, -0.35922, 0.259619, -0.35942, 0.126523, 0.076826, -0.133937, -0.092342, -0.106986, -0.092249, -0.144028, 0.103202, 0.108015, 0.109967, 0.082845, 0.076776, 0.068059, 0.075644, 0.106937, 0.103272, 0.10098, 0.095808, 0.087403, 0.107349, 0.102407, 0.103807, 0.101008, 0.103572, 0.105808]"
O=C(O)Cc1nc(C23CC4CC(CC(C4)C2)C3)cs1,"[-0.5556, 0.715772, -0.560308, -0.336705, 0.210341, -0.385665, 0.180372, 0.104223, -0.203094, 0.042235, -0.191587, 0.045294, -0.191931, 0.043489, -0.191243, -0.205706, -0.20736, -0.280043, 0.048794, 0.42221, 0.156424, 0.158833, 0.07454, 0.076499, 0.047789, 0.069234, 0.071089, 0.044842, 0.06995, 0.069497, 0.045867, 0.071398, 0.068378, 0.080265, 0.076109, 0.079907, 0.075855, 0.160034]"
Clc1c2nc(N)nc(N)c2c(F)c(C#N)c1N(CC)CC,"[-0.073197, -0.030795, 0.252929, -0.550317, 0.62507, -0.669217, -0.585778, 0.509224, -0.63832, -0.261672, 0.291334, -0.126275, -0.169606, 0.303127, -0.452805, 0.133369, -0.203, 0.028421, -0.353807, 0.022753, -0.349396, 0.352291, 0.364445, 0.350937, 0.350252, 0.056336, 0.066003, 0.108121, 0.102725, 0.109524, 0.040473, 0.072216, 0.109247, 0.108894, 0.106495]"
NS(=O)(=O)c1cc2c(Cl)c(O)ccc2s1,"[-0.808943, 1.251035, -0.582276, -0.572237, -0.188062, -0.117263, 0.016987, -0.006681, -0.070009, 0.260758, -0.484056, -0.212165, -0.106368, 0.006804, 0.077022, 0.361096, 0.359262, 0.138841, 0.408141, 0.13943, 0.128683]"
O=C(O)C1CC=CCC1C(O)c1ccc(F)cc1F,"[-0.55104, 0.673887, -0.558087, -0.135433, -0.1247, -0.125043, -0.110377, -0.150843, -0.045098, 0.203203, -0.561464, -0.094891, -0.059371, -0.261688, 0.331602, -0.163559, -0.362809, 0.281032, -0.145199, 0.418101, 0.099365, 0.076891, 0.088772, 0.094767, 0.091526, 0.082718, 0.087215, 0.061558, 0.041084, 0.38111, 0.121799, 0.142023, 0.172947]"